MODEL 1 REMARK VINA RESULT: -9.9 0.000 0.000 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_1 and C64_38 REMARK 2 A between atoms: C2_3 and C65_39 REMARK 3 A between atoms: C3_5 and C66_40 REMARK 4 A between atoms: C61_35 and C67_41 REMARK 5 A between atoms: C62_36 and C68_42 REMARK 6 A between atoms: C63_37 and C69_43 REMARK 7 A between atoms: N27_54 and O09_64 ROOT HETATM 1 O UNK A 1 28.233 22.553 26.436 1.00 20.00 -0.176 OA HETATM 2 C29 UNK A 1 33.395 17.731 28.070 1.00 20.00 0.089 C HETATM 3 C30 UNK A 1 31.775 21.904 34.437 1.00 20.00 0.089 C HETATM 4 C31 UNK A 1 26.141 16.368 31.886 1.00 20.00 0.089 C HETATM 5 C32 UNK A 1 33.488 15.304 29.499 1.00 20.00 0.089 C HETATM 6 C33 UNK A 1 33.340 19.611 34.945 1.00 20.00 0.089 C HETATM 7 C34 UNK A 1 27.065 15.100 34.174 1.00 20.00 0.089 C HETATM 8 C35 UNK A 1 33.054 19.040 27.311 1.00 20.00 -0.036 C HETATM 9 C36 UNK A 1 30.911 23.058 33.868 1.00 20.00 -0.036 C HETATM 10 C37 UNK A 1 25.633 17.198 30.681 1.00 20.00 -0.036 C HETATM 11 C38 UNK A 1 33.169 14.027 30.324 1.00 20.00 -0.036 C HETATM 12 C39 UNK A 1 34.103 18.259 34.853 1.00 20.00 -0.036 C HETATM 13 C40 UNK A 1 27.672 14.577 35.505 1.00 20.00 -0.036 C HETATM 14 C41 UNK A 1 32.916 15.304 28.077 1.00 20.00 0.241 C HETATM 15 C42 UNK A 1 33.923 20.735 34.082 1.00 20.00 0.241 C HETATM 16 C43 UNK A 1 25.836 16.003 34.305 1.00 20.00 0.241 C HETATM 17 C44 UNK A 1 33.177 17.766 29.588 1.00 20.00 0.241 C HETATM 18 C45 UNK A 1 31.068 20.552 34.579 1.00 20.00 0.241 C HETATM 19 C46 UNK A 1 27.656 16.273 32.081 1.00 20.00 0.241 C HETATM 20 C49 UNK A 1 31.569 19.478 27.328 1.00 20.00 -0.046 C HETATM 21 C50 UNK A 1 30.455 22.900 32.400 1.00 20.00 -0.046 C HETATM 22 C51 UNK A 1 25.942 18.715 30.677 1.00 20.00 -0.046 C HETATM 23 C52 UNK A 1 31.677 13.897 30.711 1.00 20.00 -0.046 C HETATM 24 C53 UNK A 1 34.091 17.600 33.448 1.00 20.00 -0.046 C HETATM 25 C54 UNK A 1 28.390 15.648 36.362 1.00 20.00 -0.046 C HETATM 26 C55 UNK A 1 31.332 12.514 31.307 1.00 20.00 0.017 C HETATM 27 C56 UNK A 1 34.865 16.252 33.421 1.00 20.00 0.017 C HETATM 28 C57 UNK A 1 29.111 15.037 37.589 1.00 20.00 0.023 C HETATM 29 C58 UNK A 1 31.441 20.876 26.676 1.00 20.00 0.017 C HETATM 30 C59 UNK A 1 29.549 24.096 32.027 1.00 20.00 0.017 C HETATM 31 C60 UNK A 1 25.325 19.325 29.395 1.00 20.00 0.017 C HETATM 32 C61 UNK A 1 32.735 11.463 33.164 1.00 20.00 0.168 C HETATM 33 C62 UNK A 1 34.969 14.355 35.134 1.00 20.00 0.168 C HETATM 34 C63 UNK A 1 30.347 12.811 37.365 1.00 20.00 0.173 C HETATM 35 C64 UNK A 1 29.239 21.994 26.036 1.00 20.00 0.168 C HETATM 36 C65 UNK A 1 29.106 24.822 29.623 1.00 20.00 0.168 C HETATM 37 C66 UNK A 1 25.229 21.798 28.780 1.00 20.00 0.168 C HETATM 38 FE1 UNK A 1 32.353 13.236 35.345 1.00 20.00 0.000 Fe HETATM 39 FE2 UNK A 1 27.918 22.570 28.487 1.00 20.00 0.000 Fe HETATM 40 N18 UNK A 1 32.836 16.508 27.469 1.00 20.00 -0.346 N HETATM 41 N19 UNK A 1 33.097 21.767 33.806 1.00 20.00 -0.346 N HETATM 42 N20 UNK A 1 25.466 16.636 33.169 1.00 20.00 -0.346 N HETATM 43 N21 UNK A 1 33.187 16.564 30.208 1.00 20.00 -0.346 N HETATM 44 N22 UNK A 1 31.877 19.485 34.780 1.00 20.00 -0.346 N HETATM 45 N23 UNK A 1 28.048 15.672 33.228 1.00 20.00 -0.346 N HETATM 46 N25 UNK A 1 31.795 12.336 32.703 1.00 20.00 -0.269 N HETATM 47 N26 UNK A 1 34.295 15.189 34.290 1.00 20.00 -0.269 N HETATM 48 N27 UNK A 1 30.262 14.164 37.231 1.00 20.00 -0.240 N HETATM 49 N28 UNK A 1 30.154 21.551 26.947 1.00 20.00 -0.269 N HETATM 50 N29 UNK A 1 28.944 23.979 30.684 1.00 20.00 -0.269 N HETATM 51 N30 UNK A 1 25.900 20.626 28.992 1.00 20.00 -0.269 N HETATM 52 O03 UNK A 1 32.454 14.318 27.545 1.00 20.00 -0.271 OA HETATM 53 O04 UNK A 1 35.030 20.693 33.588 1.00 20.00 -0.271 OA HETATM 54 O05 UNK A 1 25.282 16.242 35.357 1.00 20.00 -0.271 OA HETATM 55 O06 UNK A 1 32.899 18.767 30.214 1.00 20.00 -0.271 OA HETATM 56 O07 UNK A 1 29.877 20.389 34.430 1.00 20.00 -0.271 OA HETATM 57 O08 UNK A 1 28.480 16.798 31.355 1.00 20.00 -0.271 OA HETATM 58 O10 UNK A 1 30.014 21.992 28.290 1.00 20.00 0.000 OA HETATM 59 O11 UNK A 1 27.900 23.020 30.611 1.00 20.00 0.000 OA HETATM 60 O12 UNK A 1 27.196 20.514 28.423 1.00 20.00 0.000 OA HETATM 61 O13 UNK A 1 33.021 11.498 34.347 1.00 20.00 -0.176 OA HETATM 62 O14 UNK A 1 34.338 13.568 35.814 1.00 20.00 -0.176 OA HETATM 63 O15 UNK A 1 31.242 12.221 36.775 1.00 20.00 -0.175 OA HETATM 64 O2 UNK A 1 28.537 24.561 28.579 1.00 20.00 -0.176 OA HETATM 65 O3 UNK A 1 25.852 22.774 28.396 1.00 20.00 -0.176 OA HETATM 66 O47 UNK A 1 30.962 12.954 33.676 1.00 20.00 0.000 OA HETATM 67 O48 UNK A 1 32.875 15.132 34.316 1.00 20.00 0.000 OA HETATM 68 H29 UNK A 1 34.481 17.620 27.978 1.00 0.00 0.087 H HETATM 69 H30 UNK A 1 31.981 22.186 35.475 1.00 0.00 0.087 H HETATM 70 H31 UNK A 1 25.864 15.337 31.639 1.00 0.00 0.087 H HETATM 71 H32 UNK A 1 34.571 15.306 29.336 1.00 0.00 0.087 H HETATM 72 H33 UNK A 1 33.488 19.977 35.966 1.00 0.00 0.087 H HETATM 73 H34 UNK A 1 26.662 14.214 33.671 1.00 0.00 0.087 H HETATM 74 2H35 UNK A 1 33.377 18.933 26.271 1.00 0.00 0.036 H HETATM 75 3H35 UNK A 1 33.662 19.839 27.741 1.00 0.00 0.036 H HETATM 76 2H36 UNK A 1 31.480 23.988 33.959 1.00 0.00 0.036 H HETATM 77 3H36 UNK A 1 30.030 23.172 34.503 1.00 0.00 0.036 H HETATM 78 2H37 UNK A 1 26.058 16.754 29.776 1.00 0.00 0.036 H HETATM 79 3H37 UNK A 1 24.551 17.061 30.614 1.00 0.00 0.036 H HETATM 80 2H38 UNK A 1 33.779 14.026 31.230 1.00 0.00 0.036 H HETATM 81 3H38 UNK A 1 33.476 13.153 29.743 1.00 0.00 0.036 H HETATM 82 2H39 UNK A 1 35.138 18.421 35.163 1.00 0.00 0.036 H HETATM 83 3H39 UNK A 1 33.666 17.574 35.584 1.00 0.00 0.036 H HETATM 84 2H40 UNK A 1 26.876 14.114 36.096 1.00 0.00 0.036 H HETATM 85 3H40 UNK A 1 28.375 13.779 35.256 1.00 0.00 0.036 H HETATM 86 2H49 UNK A 1 31.208 19.520 28.357 1.00 0.00 0.035 H HETATM 87 3H49 UNK A 1 30.950 18.755 26.789 1.00 0.00 0.035 H HETATM 88 2H50 UNK A 1 31.320 22.864 31.733 1.00 0.00 0.035 H HETATM 89 3H50 UNK A 1 29.899 21.969 32.280 1.00 0.00 0.035 H HETATM 90 2H51 UNK A 1 27.021 18.874 30.687 1.00 0.00 0.035 H HETATM 91 3H51 UNK A 1 25.524 19.199 31.563 1.00 0.00 0.035 H HETATM 92 2H52 UNK A 1 31.410 14.683 31.421 1.00 0.00 0.035 H HETATM 93 3H52 UNK A 1 31.060 14.046 29.824 1.00 0.00 0.035 H HETATM 94 2H53 UNK A 1 34.561 18.275 32.728 1.00 0.00 0.035 H HETATM 95 3H53 UNK A 1 33.063 17.454 33.109 1.00 0.00 0.035 H HETATM 96 2H54 UNK A 1 29.109 16.201 35.754 1.00 0.00 0.035 H HETATM 97 3H54 UNK A 1 27.650 16.369 36.715 1.00 0.00 0.035 H HETATM 98 2H55 UNK A 1 31.725 11.729 30.653 1.00 0.00 0.067 H HETATM 99 3H55 UNK A 1 30.243 12.406 31.300 1.00 0.00 0.067 H HETATM 100 2H56 UNK A 1 34.881 15.882 32.392 1.00 0.00 0.067 H HETATM 101 3H56 UNK A 1 35.902 16.454 33.705 1.00 0.00 0.067 H HETATM 102 2H57 UNK A 1 29.466 15.852 38.226 1.00 0.00 0.068 H HETATM 103 3H57 UNK A 1 28.376 14.477 38.176 1.00 0.00 0.068 H HETATM 104 2H58 UNK A 1 32.234 21.519 27.071 1.00 0.00 0.067 H HETATM 105 3H58 UNK A 1 31.621 20.784 25.601 1.00 0.00 0.067 H HETATM 106 2H59 UNK A 1 28.737 24.161 32.760 1.00 0.00 0.067 H HETATM 107 3H59 UNK A 1 30.127 25.020 32.115 1.00 0.00 0.067 H HETATM 108 2H60 UNK A 1 25.495 18.630 28.567 1.00 0.00 0.067 H HETATM 109 3H60 UNK A 1 24.241 19.392 29.525 1.00 0.00 0.067 H HETATM 110 H18 UNK A 1 32.500 16.548 26.517 1.00 0.00 0.163 HD HETATM 111 H19 UNK A 1 33.452 22.539 33.261 1.00 0.00 0.163 HD HETATM 112 H20 UNK A 1 24.678 17.267 33.186 1.00 0.00 0.163 HD HETATM 113 H21 UNK A 1 33.011 16.529 31.199 1.00 0.00 0.163 HD HETATM 114 H22 UNK A 1 31.449 18.588 34.937 1.00 0.00 0.163 HD HETATM 115 H23 UNK A 1 29.016 15.709 33.496 1.00 0.00 0.163 HD HETATM 116 H10 UNK A 1 30.883 22.454 28.404 1.00 0.00 0.000 HD HETATM 117 H11 UNK A 1 27.305 23.361 31.327 1.00 0.00 0.000 HD HETATM 118 H12 UNK A 1 27.017 19.825 27.735 1.00 0.00 0.000 HD HETATM 119 H47 UNK A 1 30.113 12.480 33.484 1.00 0.00 0.000 HD HETATM 120 H48 UNK A 1 32.677 16.077 34.528 1.00 0.00 0.000 HD ENDROOT BRANCH 32 121 HETATM 121 C67 UNK A 1 33.417 10.518 32.187 1.00 20.00 -0.013 C HETATM 122 1H67 UNK A 1 32.683 9.865 31.706 1.00 0.00 0.038 H HETATM 123 2H67 UNK A 1 33.930 11.080 31.401 1.00 0.00 0.038 H HETATM 124 3H67 UNK A 1 34.151 9.890 32.699 1.00 0.00 0.038 H ENDBRANCH 32 121 BRANCH 33 125 HETATM 125 C68 UNK A 1 36.488 14.375 35.148 1.00 20.00 -0.013 C HETATM 126 1H68 UNK A 1 36.879 13.400 34.843 1.00 0.00 0.038 H HETATM 127 2H68 UNK A 1 36.857 14.592 36.153 1.00 0.00 0.038 H HETATM 128 3H68 UNK A 1 36.884 15.126 34.459 1.00 0.00 0.038 H ENDBRANCH 33 125 BRANCH 34 129 HETATM 129 C69 UNK A 1 29.375 12.096 38.283 1.00 20.00 -0.013 C HETATM 130 1H69 UNK A 1 29.266 12.648 39.222 1.00 0.00 0.038 H HETATM 131 2H69 UNK A 1 29.713 11.081 38.511 1.00 0.00 0.038 H HETATM 132 3H69 UNK A 1 28.388 12.037 37.816 1.00 0.00 0.038 H ENDBRANCH 34 129 BRANCH 48 133 HETATM 133 O09 UNK A 1 31.473 14.829 36.894 1.00 20.00 -0.286 OA HETATM 134 H09 UNK A 1 31.954 14.767 37.765 1.00 0.00 0.244 HD ENDBRANCH 48 133 BRANCH 35 135 HETATM 135 C UNK A 1 29.460 21.713 24.560 1.00 20.00 -0.013 C HETATM 136 H1 UNK A 1 29.056 22.528 23.954 1.00 0.00 0.038 H HETATM 137 H2 UNK A 1 28.962 20.788 24.262 1.00 0.00 0.038 H HETATM 138 H3 UNK A 1 30.527 21.624 24.341 1.00 0.00 0.038 H ENDBRANCH 35 135 BRANCH 36 139 HETATM 139 C2 UNK A 1 30.097 25.968 29.732 1.00 20.00 -0.013 C HETATM 140 H24 UNK A 1 31.119 25.601 29.592 1.00 0.00 0.038 H HETATM 141 H25 UNK A 1 30.035 26.443 30.715 1.00 0.00 0.038 H HETATM 142 H26 UNK A 1 29.898 26.722 28.966 1.00 0.00 0.038 H ENDBRANCH 36 139 BRANCH 37 143 HETATM 143 C3 UNK A 1 23.750 21.875 29.113 1.00 20.00 -0.013 C HETATM 144 H35 UNK A 1 23.604 22.351 30.087 1.00 0.00 0.038 H HETATM 145 H36 UNK A 1 23.310 20.874 29.150 1.00 0.00 0.038 H HETATM 146 H37 UNK A 1 23.217 22.464 28.361 1.00 0.00 0.038 H ENDBRANCH 37 143 TORSDOF 7 ENDMDL MODEL 2 REMARK VINA RESULT: -9.8 1.840 10.583 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_1 and C64_38 REMARK 2 A between atoms: C2_3 and C65_39 REMARK 3 A between atoms: C3_5 and C66_40 REMARK 4 A between atoms: C61_35 and C67_41 REMARK 5 A between atoms: C62_36 and C68_42 REMARK 6 A between atoms: C63_37 and C69_43 REMARK 7 A between atoms: N27_54 and O09_64 ROOT HETATM 1 O UNK A 1 33.775 12.392 33.370 1.00 20.00 -0.176 OA HETATM 2 C29 UNK A 1 29.895 15.050 27.851 1.00 20.00 0.089 C HETATM 3 C30 UNK A 1 26.842 17.646 34.524 1.00 20.00 0.089 C HETATM 4 C31 UNK A 1 34.131 20.795 32.105 1.00 20.00 0.089 C HETATM 5 C32 UNK A 1 29.664 17.560 26.592 1.00 20.00 0.089 C HETATM 6 C33 UNK A 1 25.863 18.969 32.231 1.00 20.00 0.089 C HETATM 7 C34 UNK A 1 32.487 22.986 31.666 1.00 20.00 0.089 C HETATM 8 C35 UNK A 1 30.251 13.789 28.681 1.00 20.00 -0.036 C HETATM 9 C36 UNK A 1 27.562 16.771 35.581 1.00 20.00 -0.036 C HETATM 10 C37 UNK A 1 34.975 19.547 32.468 1.00 20.00 -0.036 C HETATM 11 C38 UNK A 1 29.804 19.041 26.145 1.00 20.00 -0.036 C HETATM 12 C39 UNK A 1 25.623 19.509 30.793 1.00 20.00 -0.036 C HETATM 13 C40 UNK A 1 31.421 24.109 31.537 1.00 20.00 -0.036 C HETATM 14 C41 UNK A 1 30.878 16.681 26.271 1.00 20.00 0.241 C HETATM 15 C42 UNK A 1 25.566 17.477 32.414 1.00 20.00 0.241 C HETATM 16 C43 UNK A 1 33.197 22.886 33.018 1.00 20.00 0.241 C HETATM 17 C44 UNK A 1 29.266 16.208 28.636 1.00 20.00 0.241 C HETATM 18 C45 UNK A 1 27.675 18.783 33.924 1.00 20.00 0.241 C HETATM 19 C46 UNK A 1 32.818 20.557 31.355 1.00 20.00 0.241 C HETATM 20 C49 UNK A 1 31.344 13.964 29.764 1.00 20.00 -0.046 C HETATM 21 C50 UNK A 1 28.744 15.920 35.064 1.00 20.00 -0.046 C HETATM 22 C51 UNK A 1 34.353 18.526 33.452 1.00 20.00 -0.046 C HETATM 23 C52 UNK A 1 30.847 19.838 26.963 1.00 20.00 -0.046 C HETATM 24 C53 UNK A 1 26.532 18.883 29.703 1.00 20.00 -0.046 C HETATM 25 C54 UNK A 1 30.123 23.875 32.347 1.00 20.00 -0.046 C HETATM 26 C55 UNK A 1 31.154 21.224 26.352 1.00 20.00 0.017 C HETATM 27 C56 UNK A 1 26.248 19.464 28.289 1.00 20.00 0.017 C HETATM 28 C57 UNK A 1 29.040 24.942 32.050 1.00 20.00 0.023 C HETATM 29 C58 UNK A 1 31.447 12.665 30.600 1.00 20.00 0.017 C HETATM 30 C59 UNK A 1 29.384 15.176 36.259 1.00 20.00 0.017 C HETATM 31 C60 UNK A 1 35.379 17.389 33.672 1.00 20.00 0.017 C HETATM 32 C61 UNK A 1 29.293 22.826 25.652 1.00 20.00 0.168 C HETATM 33 C62 UNK A 1 25.728 21.855 27.544 1.00 20.00 0.168 C HETATM 34 C63 UNK A 1 28.698 25.782 29.661 1.00 20.00 0.173 C HETATM 35 C64 UNK A 1 33.303 12.149 32.273 1.00 20.00 0.168 C HETATM 36 C65 UNK A 1 30.831 13.092 35.999 1.00 20.00 0.168 C HETATM 37 C66 UNK A 1 35.174 15.450 35.315 1.00 20.00 0.168 C HETATM 38 FE1 UNK A 1 28.023 23.455 28.108 1.00 20.00 0.000 Fe HETATM 39 FE2 UNK A 1 32.948 13.981 34.418 1.00 20.00 0.000 Fe HETATM 40 N18 UNK A 1 30.967 15.519 26.956 1.00 20.00 -0.346 N HETATM 41 N19 UNK A 1 26.131 16.882 33.486 1.00 20.00 -0.346 N HETATM 42 N20 UNK A 1 33.941 21.769 33.194 1.00 20.00 -0.346 N HETATM 43 N21 UNK A 1 29.227 17.397 27.993 1.00 20.00 -0.346 N HETATM 44 N22 UNK A 1 27.173 19.350 32.802 1.00 20.00 -0.346 N HETATM 45 N23 UNK A 1 32.044 21.654 31.198 1.00 20.00 -0.346 N HETATM 46 N25 UNK A 1 30.087 22.225 26.583 1.00 20.00 -0.269 N HETATM 47 N26 UNK A 1 26.516 20.920 28.149 1.00 20.00 -0.269 N HETATM 48 N27 UNK A 1 28.506 24.879 30.664 1.00 20.00 -0.240 N HETATM 49 N28 UNK A 1 32.188 12.824 31.870 1.00 20.00 -0.269 N HETATM 50 N29 UNK A 1 30.611 14.436 35.901 1.00 20.00 -0.269 N HETATM 51 N30 UNK A 1 34.803 16.129 34.188 1.00 20.00 -0.269 N HETATM 52 O03 UNK A 1 31.776 17.028 25.535 1.00 20.00 -0.271 OA HETATM 53 O04 UNK A 1 24.935 16.819 31.614 1.00 20.00 -0.271 OA HETATM 54 O05 UNK A 1 33.036 23.674 33.926 1.00 20.00 -0.271 OA HETATM 55 O06 UNK A 1 28.917 16.136 29.795 1.00 20.00 -0.271 OA HETATM 56 O07 UNK A 1 28.764 19.119 34.337 1.00 20.00 -0.271 OA HETATM 57 O08 UNK A 1 32.400 19.462 31.025 1.00 20.00 -0.271 OA HETATM 58 O10 UNK A 1 31.487 13.583 32.846 1.00 20.00 0.000 OA HETATM 59 O11 UNK A 1 31.736 15.273 35.673 1.00 20.00 0.000 OA HETATM 60 O12 UNK A 1 34.075 15.403 33.209 1.00 20.00 0.000 OA HETATM 61 O13 UNK A 1 28.430 23.592 26.040 1.00 20.00 -0.176 OA HETATM 62 O14 UNK A 1 26.078 23.021 27.561 1.00 20.00 -0.176 OA HETATM 63 O15 UNK A 1 28.425 25.450 28.516 1.00 20.00 -0.175 OA HETATM 64 O2 UNK A 1 31.907 12.650 35.643 1.00 20.00 -0.176 OA HETATM 65 O3 UNK A 1 34.629 14.389 35.571 1.00 20.00 -0.176 OA HETATM 66 O47 UNK A 1 30.102 22.804 27.882 1.00 20.00 0.000 OA HETATM 67 O48 UNK A 1 27.673 21.386 28.831 1.00 20.00 0.000 OA HETATM 68 H29 UNK A 1 29.086 14.735 27.183 1.00 0.00 0.087 H HETATM 69 H30 UNK A 1 26.060 18.177 35.076 1.00 0.00 0.087 H HETATM 70 H31 UNK A 1 34.740 21.325 31.364 1.00 0.00 0.087 H HETATM 71 H32 UNK A 1 28.867 17.125 25.980 1.00 0.00 0.087 H HETATM 72 H33 UNK A 1 25.116 19.453 32.868 1.00 0.00 0.087 H HETATM 73 H34 UNK A 1 33.297 23.276 30.988 1.00 0.00 0.087 H HETATM 74 2H35 UNK A 1 30.560 12.996 27.994 1.00 0.00 0.036 H HETATM 75 3H35 UNK A 1 29.333 13.439 29.160 1.00 0.00 0.036 H HETATM 76 2H36 UNK A 1 26.822 16.103 36.033 1.00 0.00 0.036 H HETATM 77 3H36 UNK A 1 27.917 17.423 36.381 1.00 0.00 0.036 H HETATM 78 2H37 UNK A 1 35.214 19.031 31.534 1.00 0.00 0.036 H HETATM 79 3H37 UNK A 1 35.925 19.896 32.881 1.00 0.00 0.036 H HETATM 80 2H38 UNK A 1 28.830 19.531 26.226 1.00 0.00 0.036 H HETATM 81 3H38 UNK A 1 30.074 19.061 25.086 1.00 0.00 0.036 H HETATM 82 2H39 UNK A 1 24.577 19.337 30.527 1.00 0.00 0.036 H HETATM 83 3H39 UNK A 1 25.762 20.592 30.810 1.00 0.00 0.036 H HETATM 84 2H40 UNK A 1 31.873 25.058 31.842 1.00 0.00 0.036 H HETATM 85 3H40 UNK A 1 31.175 24.211 30.478 1.00 0.00 0.036 H HETATM 86 2H49 UNK A 1 31.086 14.800 30.417 1.00 0.00 0.035 H HETATM 87 3H49 UNK A 1 32.308 14.190 29.302 1.00 0.00 0.035 H HETATM 88 2H50 UNK A 1 28.399 15.201 34.317 1.00 0.00 0.035 H HETATM 89 3H50 UNK A 1 29.488 16.564 34.593 1.00 0.00 0.035 H HETATM 90 2H51 UNK A 1 33.429 18.123 33.033 1.00 0.00 0.035 H HETATM 91 3H51 UNK A 1 34.108 19.002 34.404 1.00 0.00 0.035 H HETATM 92 2H52 UNK A 1 30.499 19.957 27.991 1.00 0.00 0.035 H HETATM 93 3H52 UNK A 1 31.779 19.274 27.006 1.00 0.00 0.035 H HETATM 94 2H53 UNK A 1 26.363 17.804 29.666 1.00 0.00 0.035 H HETATM 95 3H53 UNK A 1 27.584 19.021 29.965 1.00 0.00 0.035 H HETATM 96 2H54 UNK A 1 29.722 22.880 32.142 1.00 0.00 0.035 H HETATM 97 3H54 UNK A 1 30.363 23.908 33.412 1.00 0.00 0.035 H HETATM 98 2H55 UNK A 1 31.370 21.110 25.285 1.00 0.00 0.067 H HETATM 99 3H55 UNK A 1 32.072 21.601 26.816 1.00 0.00 0.067 H HETATM 100 2H56 UNK A 1 26.867 18.929 27.563 1.00 0.00 0.067 H HETATM 101 3H56 UNK A 1 25.204 19.248 28.042 1.00 0.00 0.067 H HETATM 102 2H57 UNK A 1 28.216 24.808 32.757 1.00 0.00 0.068 H HETATM 103 3H57 UNK A 1 29.468 25.930 32.250 1.00 0.00 0.068 H HETATM 104 2H58 UNK A 1 30.436 12.332 30.853 1.00 0.00 0.067 H HETATM 105 3H58 UNK A 1 31.888 11.879 29.981 1.00 0.00 0.067 H HETATM 106 2H59 UNK A 1 29.644 15.911 37.029 1.00 0.00 0.067 H HETATM 107 3H59 UNK A 1 28.641 14.507 36.700 1.00 0.00 0.067 H HETATM 108 2H60 UNK A 1 35.847 17.156 32.710 1.00 0.00 0.067 H HETATM 109 3H60 UNK A 1 36.177 17.758 34.322 1.00 0.00 0.067 H HETATM 110 H18 UNK A 1 31.731 14.892 26.748 1.00 0.00 0.163 HD HETATM 111 H19 UNK A 1 25.939 15.905 33.655 1.00 0.00 0.163 HD HETATM 112 H20 UNK A 1 34.418 21.624 34.072 1.00 0.00 0.163 HD HETATM 113 H21 UNK A 1 28.858 18.198 28.480 1.00 0.00 0.163 HD HETATM 114 H22 UNK A 1 27.659 20.139 32.409 1.00 0.00 0.163 HD HETATM 115 H23 UNK A 1 31.105 21.548 30.853 1.00 0.00 0.163 HD HETATM 116 H10 UNK A 1 30.606 13.132 32.805 1.00 0.00 0.000 HD HETATM 117 H11 UNK A 1 31.760 15.763 36.535 1.00 0.00 0.000 HD HETATM 118 H12 UNK A 1 34.752 15.371 32.487 1.00 0.00 0.000 HD HETATM 119 H47 UNK A 1 31.011 23.199 27.870 1.00 0.00 0.000 HD HETATM 120 H48 UNK A 1 27.491 21.020 29.731 1.00 0.00 0.000 HD ENDROOT BRANCH 32 121 HETATM 121 C67 UNK A 1 29.483 22.489 24.181 1.00 20.00 -0.013 C HETATM 122 1H67 UNK A 1 30.272 21.741 24.055 1.00 0.00 0.038 H HETATM 123 2H67 UNK A 1 28.562 22.078 23.758 1.00 0.00 0.038 H HETATM 124 3H67 UNK A 1 29.761 23.379 23.609 1.00 0.00 0.038 H ENDBRANCH 32 121 BRANCH 33 125 HETATM 125 C68 UNK A 1 24.479 21.413 26.802 1.00 20.00 -0.013 C HETATM 126 1H68 UNK A 1 24.630 21.508 25.722 1.00 0.00 0.038 H HETATM 127 2H68 UNK A 1 23.628 22.036 27.083 1.00 0.00 0.038 H HETATM 128 3H68 UNK A 1 24.235 20.369 27.017 1.00 0.00 0.038 H ENDBRANCH 33 125 BRANCH 34 129 HETATM 129 C69 UNK A 1 29.183 27.178 30.005 1.00 20.00 -0.013 C HETATM 130 1H69 UNK A 1 29.109 27.348 31.083 1.00 0.00 0.038 H HETATM 131 2H69 UNK A 1 28.596 27.943 29.488 1.00 0.00 0.038 H HETATM 132 3H69 UNK A 1 30.233 27.293 29.722 1.00 0.00 0.038 H ENDBRANCH 34 129 BRANCH 48 133 HETATM 133 O09 UNK A 1 27.534 23.873 30.410 1.00 20.00 -0.286 OA HETATM 134 H09 UNK A 1 26.698 24.391 30.579 1.00 0.00 0.244 HD ENDBRANCH 48 133 BRANCH 35 135 HETATM 135 C UNK A 1 33.967 11.171 31.320 1.00 20.00 -0.013 C HETATM 136 H1 UNK A 1 34.428 10.352 31.878 1.00 0.00 0.038 H HETATM 137 H2 UNK A 1 34.748 11.667 30.737 1.00 0.00 0.038 H HETATM 138 H3 UNK A 1 33.234 10.744 30.633 1.00 0.00 0.038 H ENDBRANCH 35 135 BRANCH 36 139 HETATM 139 C2 UNK A 1 29.685 12.183 36.408 1.00 20.00 -0.013 C HETATM 140 H24 UNK A 1 29.771 11.915 37.465 1.00 0.00 0.038 H HETATM 141 H25 UNK A 1 29.691 11.262 35.819 1.00 0.00 0.038 H HETATM 142 H26 UNK A 1 28.725 12.686 36.260 1.00 0.00 0.038 H ENDBRANCH 36 139 BRANCH 37 143 HETATM 143 C3 UNK A 1 36.184 16.076 36.258 1.00 20.00 -0.013 C HETATM 144 H35 UNK A 1 35.702 16.359 37.199 1.00 0.00 0.038 H HETATM 145 H36 UNK A 1 36.623 16.974 35.813 1.00 0.00 0.038 H HETATM 146 H37 UNK A 1 36.988 15.370 36.485 1.00 0.00 0.038 H ENDBRANCH 37 143 TORSDOF 7 ENDMDL MODEL 3 REMARK VINA RESULT: -9.7 2.376 10.675 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_1 and C64_38 REMARK 2 A between atoms: C2_3 and C65_39 REMARK 3 A between atoms: C3_5 and C66_40 REMARK 4 A between atoms: C61_35 and C67_41 REMARK 5 A between atoms: C62_36 and C68_42 REMARK 6 A between atoms: C63_37 and C69_43 REMARK 7 A between atoms: N27_54 and O09_64 ROOT HETATM 1 O UNK A 1 33.561 13.183 34.461 1.00 20.00 -0.176 OA HETATM 2 C29 UNK A 1 29.338 14.937 28.833 1.00 20.00 0.089 C HETATM 3 C30 UNK A 1 27.705 19.712 34.759 1.00 20.00 0.089 C HETATM 4 C31 UNK A 1 34.938 20.745 30.819 1.00 20.00 0.089 C HETATM 5 C32 UNK A 1 29.289 17.023 26.940 1.00 20.00 0.089 C HETATM 6 C33 UNK A 1 26.602 20.534 32.295 1.00 20.00 0.089 C HETATM 7 C34 UNK A 1 33.581 23.000 29.941 1.00 20.00 0.089 C HETATM 8 C35 UNK A 1 29.626 13.898 29.948 1.00 20.00 -0.036 C HETATM 9 C36 UNK A 1 28.438 19.033 35.944 1.00 20.00 -0.036 C HETATM 10 C37 UNK A 1 35.636 19.508 31.437 1.00 20.00 -0.036 C HETATM 11 C38 UNK A 1 29.574 18.283 26.077 1.00 20.00 -0.036 C HETATM 12 C39 UNK A 1 26.233 20.707 30.794 1.00 20.00 -0.036 C HETATM 13 C40 UNK A 1 32.681 24.222 29.605 1.00 20.00 -0.036 C HETATM 14 C41 UNK A 1 30.303 15.886 26.762 1.00 20.00 0.241 C HETATM 15 C42 UNK A 1 26.122 19.222 32.925 1.00 20.00 0.241 C HETATM 16 C43 UNK A 1 34.460 23.136 31.187 1.00 20.00 0.241 C HETATM 17 C44 UNK A 1 29.005 16.355 29.314 1.00 20.00 0.241 C HETATM 18 C45 UNK A 1 28.597 20.481 33.778 1.00 20.00 0.241 C HETATM 19 C46 UNK A 1 33.508 20.557 30.305 1.00 20.00 0.241 C HETATM 20 C49 UNK A 1 30.880 14.154 30.820 1.00 20.00 -0.046 C HETATM 21 C50 UNK A 1 29.397 17.878 35.575 1.00 20.00 -0.046 C HETATM 22 C51 UNK A 1 35.025 18.913 32.728 1.00 20.00 -0.046 C HETATM 23 C52 UNK A 1 30.831 19.067 26.523 1.00 20.00 -0.046 C HETATM 24 C53 UNK A 1 26.873 19.662 29.843 1.00 20.00 -0.046 C HETATM 25 C54 UNK A 1 31.496 24.447 30.575 1.00 20.00 -0.046 C HETATM 26 C55 UNK A 1 31.242 20.163 25.514 1.00 20.00 0.017 C HETATM 27 C56 UNK A 1 26.471 19.890 28.358 1.00 20.00 0.017 C HETATM 28 C57 UNK A 1 30.547 25.575 30.096 1.00 20.00 0.023 C HETATM 29 C58 UNK A 1 30.915 13.127 31.977 1.00 20.00 0.017 C HETATM 30 C59 UNK A 1 30.091 17.375 36.861 1.00 20.00 0.017 C HETATM 31 C60 UNK A 1 35.897 17.709 33.159 1.00 20.00 0.017 C HETATM 32 C61 UNK A 1 29.549 21.829 24.577 1.00 20.00 0.168 C HETATM 33 C62 UNK A 1 26.198 22.051 27.018 1.00 20.00 0.168 C HETATM 34 C63 UNK A 1 29.983 25.799 27.614 1.00 20.00 0.173 C HETATM 35 C64 UNK A 1 32.902 12.747 33.532 1.00 20.00 0.168 C HETATM 36 C65 UNK A 1 31.167 15.072 37.062 1.00 20.00 0.168 C HETATM 37 C66 UNK A 1 35.658 16.344 35.299 1.00 20.00 0.168 C HETATM 38 FE1 UNK A 1 28.757 23.304 26.867 1.00 20.00 0.000 Fe HETATM 39 FE2 UNK A 1 33.135 15.115 35.089 1.00 20.00 0.000 Fe HETATM 40 N18 UNK A 1 30.322 14.951 27.738 1.00 20.00 -0.346 N HETATM 41 N19 UNK A 1 26.747 18.841 34.060 1.00 20.00 -0.346 N HETATM 42 N20 UNK A 1 35.052 21.991 31.598 1.00 20.00 -0.346 N HETATM 43 N21 UNK A 1 29.044 17.318 28.365 1.00 20.00 -0.346 N HETATM 44 N22 UNK A 1 28.022 20.811 32.598 1.00 20.00 -0.346 N HETATM 45 N23 UNK A 1 32.886 21.694 29.919 1.00 20.00 -0.346 N HETATM 46 N25 UNK A 1 30.376 21.364 25.556 1.00 20.00 -0.269 N HETATM 47 N26 UNK A 1 26.923 21.183 27.782 1.00 20.00 -0.269 N HETATM 48 N27 UNK A 1 29.812 25.243 28.847 1.00 20.00 -0.240 N HETATM 49 N28 UNK A 1 31.850 13.481 33.067 1.00 20.00 -0.269 N HETATM 50 N29 UNK A 1 31.132 16.358 36.608 1.00 20.00 -0.269 N HETATM 51 N30 UNK A 1 35.227 16.755 34.069 1.00 20.00 -0.269 N HETATM 52 O03 UNK A 1 31.123 15.859 25.872 1.00 20.00 -0.271 OA HETATM 53 O04 UNK A 1 25.292 18.500 32.415 1.00 20.00 -0.271 OA HETATM 54 O05 UNK A 1 34.550 24.152 31.843 1.00 20.00 -0.271 OA HETATM 55 O06 UNK A 1 28.823 16.656 30.475 1.00 20.00 -0.271 OA HETATM 56 O07 UNK A 1 29.771 20.713 33.966 1.00 20.00 -0.271 OA HETATM 57 O08 UNK A 1 32.892 19.508 30.345 1.00 20.00 -0.271 OA HETATM 58 O10 UNK A 1 31.417 14.584 33.852 1.00 20.00 0.000 OA HETATM 59 O11 UNK A 1 32.320 16.889 36.039 1.00 20.00 0.000 OA HETATM 60 O12 UNK A 1 34.266 15.939 33.417 1.00 20.00 0.000 OA HETATM 61 O13 UNK A 1 28.872 22.812 24.815 1.00 20.00 -0.176 OA HETATM 62 O14 UNK A 1 26.711 23.097 26.666 1.00 20.00 -0.176 OA HETATM 63 O15 UNK A 1 29.499 25.230 26.645 1.00 20.00 -0.175 OA HETATM 64 O2 UNK A 1 32.104 14.365 36.741 1.00 20.00 -0.176 OA HETATM 65 O3 UNK A 1 35.008 15.504 35.902 1.00 20.00 -0.176 OA HETATM 66 O47 UNK A 1 30.665 22.254 26.628 1.00 20.00 0.000 OA HETATM 67 O48 UNK A 1 28.222 21.598 28.182 1.00 20.00 0.000 OA HETATM 68 H29 UNK A 1 28.403 14.607 28.368 1.00 0.00 0.087 H HETATM 69 H30 UNK A 1 27.097 20.501 35.213 1.00 0.00 0.087 H HETATM 70 H31 UNK A 1 35.501 20.942 29.900 1.00 0.00 0.087 H HETATM 71 H32 UNK A 1 28.357 16.591 26.561 1.00 0.00 0.087 H HETATM 72 H33 UNK A 1 26.035 21.296 32.839 1.00 0.00 0.087 H HETATM 73 H34 UNK A 1 34.316 22.949 29.131 1.00 0.00 0.087 H HETATM 74 2H35 UNK A 1 29.713 12.909 29.489 1.00 0.00 0.036 H HETATM 75 3H35 UNK A 1 28.747 13.858 30.597 1.00 0.00 0.036 H HETATM 76 2H36 UNK A 1 27.684 18.654 36.640 1.00 0.00 0.036 H HETATM 77 3H36 UNK A 1 28.998 19.800 36.485 1.00 0.00 0.036 H HETATM 78 2H37 UNK A 1 35.659 18.728 30.670 1.00 0.00 0.036 H HETATM 79 3H37 UNK A 1 36.677 19.777 31.634 1.00 0.00 0.036 H HETATM 80 2H38 UNK A 1 28.704 18.943 26.112 1.00 0.00 0.036 H HETATM 81 3H38 UNK A 1 29.686 17.972 25.034 1.00 0.00 0.036 H HETATM 82 2H39 UNK A 1 25.146 20.662 30.696 1.00 0.00 0.036 H HETATM 83 3H39 UNK A 1 26.529 21.714 30.487 1.00 0.00 0.036 H HETATM 84 2H40 UNK A 1 33.305 25.120 29.579 1.00 0.00 0.036 H HETATM 85 3H40 UNK A 1 32.300 24.082 28.591 1.00 0.00 0.036 H HETATM 86 2H49 UNK A 1 30.844 15.165 31.230 1.00 0.00 0.035 H HETATM 87 3H49 UNK A 1 31.788 14.073 30.218 1.00 0.00 0.035 H HETATM 88 2H50 UNK A 1 28.845 17.061 35.103 1.00 0.00 0.035 H HETATM 89 3H50 UNK A 1 30.149 18.230 34.867 1.00 0.00 0.035 H HETATM 90 2H51 UNK A 1 34.001 18.585 32.537 1.00 0.00 0.035 H HETATM 91 3H51 UNK A 1 34.994 19.660 33.524 1.00 0.00 0.035 H HETATM 92 2H52 UNK A 1 30.658 19.514 27.505 1.00 0.00 0.035 H HETATM 93 3H52 UNK A 1 31.667 18.376 26.631 1.00 0.00 0.035 H HETATM 94 2H53 UNK A 1 26.546 18.661 30.132 1.00 0.00 0.035 H HETATM 95 3H53 UNK A 1 27.960 19.674 29.946 1.00 0.00 0.035 H HETATM 96 2H54 UNK A 1 30.929 23.523 30.704 1.00 0.00 0.035 H HETATM 97 3H54 UNK A 1 31.892 24.717 31.556 1.00 0.00 0.035 H HETATM 98 2H55 UNK A 1 31.280 19.734 24.508 1.00 0.00 0.067 H HETATM 99 3H55 UNK A 1 32.262 20.478 25.756 1.00 0.00 0.067 H HETATM 100 2H56 UNK A 1 26.892 19.080 27.756 1.00 0.00 0.067 H HETATM 101 3H56 UNK A 1 25.382 19.807 28.289 1.00 0.00 0.067 H HETATM 102 2H57 UNK A 1 29.825 25.783 30.891 1.00 0.00 0.068 H HETATM 103 3H57 UNK A 1 31.138 26.486 29.962 1.00 0.00 0.068 H HETATM 104 2H58 UNK A 1 29.915 13.060 32.416 1.00 0.00 0.067 H HETATM 105 3H58 UNK A 1 31.143 12.139 31.568 1.00 0.00 0.067 H HETATM 106 2H59 UNK A 1 30.564 18.228 37.359 1.00 0.00 0.067 H HETATM 107 3H59 UNK A 1 29.331 16.992 37.548 1.00 0.00 0.067 H HETATM 108 2H60 UNK A 1 36.180 17.149 32.261 1.00 0.00 0.067 H HETATM 109 3H60 UNK A 1 36.826 18.088 33.593 1.00 0.00 0.067 H HETATM 110 H18 UNK A 1 30.949 14.165 27.641 1.00 0.00 0.163 HD HETATM 111 H19 UNK A 1 26.443 17.995 34.519 1.00 0.00 0.163 HD HETATM 112 H20 UNK A 1 35.628 22.000 32.428 1.00 0.00 0.163 HD HETATM 113 H21 UNK A 1 28.870 18.272 28.638 1.00 0.00 0.163 HD HETATM 114 H22 UNK A 1 28.554 21.367 31.950 1.00 0.00 0.163 HD HETATM 115 H23 UNK A 1 31.901 21.671 29.716 1.00 0.00 0.163 HD HETATM 116 H10 UNK A 1 30.484 14.304 34.031 1.00 0.00 0.000 HD HETATM 117 H11 UNK A 1 32.541 17.577 36.717 1.00 0.00 0.000 HD HETATM 118 H12 UNK A 1 34.817 15.596 32.670 1.00 0.00 0.000 HD HETATM 119 H47 UNK A 1 31.609 22.462 26.411 1.00 0.00 0.000 HD HETATM 120 H48 UNK A 1 28.124 21.523 29.162 1.00 0.00 0.000 HD ENDROOT BRANCH 32 121 HETATM 121 C67 UNK A 1 29.470 21.087 23.253 1.00 20.00 -0.013 C HETATM 122 1H67 UNK A 1 30.401 20.546 23.057 1.00 0.00 0.038 H HETATM 123 2H67 UNK A 1 28.657 20.355 23.269 1.00 0.00 0.038 H HETATM 124 3H67 UNK A 1 29.297 21.780 22.425 1.00 0.00 0.038 H ENDBRANCH 32 121 BRANCH 33 125 HETATM 125 C68 UNK A 1 24.803 21.660 26.562 1.00 20.00 -0.013 C HETATM 126 1H68 UNK A 1 24.684 21.867 25.495 1.00 0.00 0.038 H HETATM 127 2H68 UNK A 1 24.050 22.233 27.107 1.00 0.00 0.038 H HETATM 128 3H68 UNK A 1 24.615 20.595 26.722 1.00 0.00 0.038 H ENDBRANCH 33 125 BRANCH 34 129 HETATM 129 C69 UNK A 1 30.709 27.125 27.494 1.00 20.00 -0.013 C HETATM 130 1H69 UNK A 1 31.345 27.128 26.604 1.00 0.00 0.038 H HETATM 131 2H69 UNK A 1 31.333 27.320 28.371 1.00 0.00 0.038 H HETATM 132 3H69 UNK A 1 29.989 27.942 27.390 1.00 0.00 0.038 H ENDBRANCH 34 129 BRANCH 48 133 HETATM 133 O09 UNK A 1 28.677 24.398 28.990 1.00 20.00 -0.286 OA HETATM 134 H09 UNK A 1 28.134 24.941 29.626 1.00 0.00 0.244 HD ENDBRANCH 48 133 BRANCH 35 135 HETATM 135 C UNK A 1 33.272 11.449 32.836 1.00 20.00 -0.013 C HETATM 136 H1 UNK A 1 32.550 10.667 33.084 1.00 0.00 0.038 H HETATM 137 H2 UNK A 1 34.262 11.110 33.147 1.00 0.00 0.038 H HETATM 138 H3 UNK A 1 33.271 11.580 31.751 1.00 0.00 0.038 H ENDBRANCH 35 135 BRANCH 36 139 HETATM 139 C2 UNK A 1 29.975 14.525 37.828 1.00 20.00 -0.013 C HETATM 140 H24 UNK A 1 29.914 13.438 37.712 1.00 0.00 0.038 H HETATM 141 H25 UNK A 1 29.043 14.962 37.459 1.00 0.00 0.038 H HETATM 142 H26 UNK A 1 30.067 14.749 38.894 1.00 0.00 0.038 H ENDBRANCH 36 139 BRANCH 37 143 HETATM 143 C3 UNK A 1 36.875 17.006 35.918 1.00 20.00 -0.013 C HETATM 144 H35 UNK A 1 37.135 17.915 35.368 1.00 0.00 0.038 H HETATM 145 H36 UNK A 1 37.735 16.331 35.894 1.00 0.00 0.038 H HETATM 146 H37 UNK A 1 36.675 17.281 36.958 1.00 0.00 0.038 H ENDBRANCH 37 143 TORSDOF 7 ENDMDL MODEL 4 REMARK VINA RESULT: -9.6 9.258 14.193 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_1 and C64_38 REMARK 2 A between atoms: C2_3 and C65_39 REMARK 3 A between atoms: C3_5 and C66_40 REMARK 4 A between atoms: C61_35 and C67_41 REMARK 5 A between atoms: C62_36 and C68_42 REMARK 6 A between atoms: C63_37 and C69_43 REMARK 7 A between atoms: N27_54 and O09_64 ROOT HETATM 1 O UNK A 1 43.195 15.662 23.581 1.00 20.00 -0.176 OA HETATM 2 C29 UNK A 1 39.067 9.710 23.256 1.00 20.00 0.089 C HETATM 3 C30 UNK A 1 35.167 15.241 27.099 1.00 20.00 0.089 C HETATM 4 C31 UNK A 1 36.109 16.138 18.902 1.00 20.00 0.089 C HETATM 5 C32 UNK A 1 36.799 8.924 21.779 1.00 20.00 0.089 C HETATM 6 C33 UNK A 1 33.578 13.030 26.361 1.00 20.00 0.089 C HETATM 7 C34 UNK A 1 33.398 15.554 19.017 1.00 20.00 0.089 C HETATM 8 C35 UNK A 1 40.322 10.370 23.885 1.00 20.00 -0.036 C HETATM 9 C36 UNK A 1 36.264 16.307 27.350 1.00 20.00 -0.036 C HETATM 10 C37 UNK A 1 37.603 16.543 18.954 1.00 20.00 -0.036 C HETATM 11 C38 UNK A 1 35.593 8.829 20.806 1.00 20.00 -0.036 C HETATM 12 C39 UNK A 1 33.018 11.720 25.735 1.00 20.00 -0.036 C HETATM 13 C40 UNK A 1 31.897 15.264 19.291 1.00 20.00 -0.036 C HETATM 14 C41 UNK A 1 38.172 8.895 21.098 1.00 20.00 0.241 C HETATM 15 C42 UNK A 1 34.721 12.824 27.361 1.00 20.00 0.241 C HETATM 16 C43 UNK A 1 33.813 17.027 19.032 1.00 20.00 0.241 C HETATM 17 C44 UNK A 1 37.734 10.419 23.526 1.00 20.00 0.241 C HETATM 18 C45 UNK A 1 34.607 15.186 25.674 1.00 20.00 0.241 C HETATM 19 C46 UNK A 1 35.676 14.946 19.759 1.00 20.00 0.241 C HETATM 20 C49 UNK A 1 40.692 11.780 23.362 1.00 20.00 -0.046 C HETATM 21 C50 UNK A 1 37.600 16.093 26.603 1.00 20.00 -0.046 C HETATM 22 C51 UNK A 1 38.160 17.045 20.308 1.00 20.00 -0.046 C HETATM 23 C52 UNK A 1 35.405 10.090 19.929 1.00 20.00 -0.046 C HETATM 24 C53 UNK A 1 34.034 10.925 24.875 1.00 20.00 -0.046 C HETATM 25 C54 UNK A 1 31.439 15.512 20.749 1.00 20.00 -0.046 C HETATM 26 C55 UNK A 1 34.367 9.885 18.802 1.00 20.00 0.017 C HETATM 27 C56 UNK A 1 33.416 9.630 24.275 1.00 20.00 0.017 C HETATM 28 C57 UNK A 1 29.980 15.052 20.997 1.00 20.00 0.023 C HETATM 29 C58 UNK A 1 41.854 12.350 24.212 1.00 20.00 0.017 C HETATM 30 C59 UNK A 1 38.540 17.281 26.910 1.00 20.00 0.017 C HETATM 31 C60 UNK A 1 39.653 17.402 20.108 1.00 20.00 0.017 C HETATM 32 C61 UNK A 1 32.066 8.879 19.260 1.00 20.00 0.168 C HETATM 33 C62 UNK A 1 31.098 9.195 23.285 1.00 20.00 0.168 C HETATM 34 C63 UNK A 1 29.128 12.888 19.939 1.00 20.00 0.173 C HETATM 35 C64 UNK A 1 43.192 14.445 23.637 1.00 20.00 0.168 C HETATM 36 C65 UNK A 1 41.072 17.173 26.626 1.00 20.00 0.168 C HETATM 37 C66 UNK A 1 41.201 18.490 21.816 1.00 20.00 0.168 C HETATM 38 FE1 UNK A 1 30.841 10.805 20.944 1.00 20.00 0.000 Fe HETATM 39 FE2 UNK A 1 41.385 16.622 23.912 1.00 20.00 0.000 Fe HETATM 40 N18 UNK A 1 39.211 9.346 21.836 1.00 20.00 -0.346 N HETATM 41 N19 UNK A 1 35.496 13.901 27.610 1.00 20.00 -0.346 N HETATM 42 N20 UNK A 1 35.147 17.249 19.029 1.00 20.00 -0.346 N HETATM 43 N21 UNK A 1 36.697 10.029 22.753 1.00 20.00 -0.346 N HETATM 44 N22 UNK A 1 33.887 14.081 25.369 1.00 20.00 -0.346 N HETATM 45 N23 UNK A 1 34.342 14.728 19.803 1.00 20.00 -0.346 N HETATM 46 N25 UNK A 1 32.964 9.904 19.276 1.00 20.00 -0.269 N HETATM 47 N26 UNK A 1 32.290 9.858 23.332 1.00 20.00 -0.269 N HETATM 48 N27 UNK A 1 29.796 13.579 20.904 1.00 20.00 -0.240 N HETATM 49 N28 UNK A 1 42.059 13.805 24.049 1.00 20.00 -0.269 N HETATM 50 N29 UNK A 1 39.799 17.249 26.139 1.00 20.00 -0.269 N HETATM 51 N30 UNK A 1 40.449 17.447 21.352 1.00 20.00 -0.269 N HETATM 52 O03 UNK A 1 38.332 8.596 19.935 1.00 20.00 -0.271 OA HETATM 53 O04 UNK A 1 34.993 11.750 27.853 1.00 20.00 -0.271 OA HETATM 54 O05 UNK A 1 33.031 17.947 19.151 1.00 20.00 -0.271 OA HETATM 55 O06 UNK A 1 37.601 11.350 24.293 1.00 20.00 -0.271 OA HETATM 56 O07 UNK A 1 34.849 16.008 24.817 1.00 20.00 -0.271 OA HETATM 57 O08 UNK A 1 36.424 14.299 20.469 1.00 20.00 -0.271 OA HETATM 58 O10 UNK A 1 41.034 14.594 24.638 1.00 20.00 0.000 OA HETATM 59 O11 UNK A 1 39.637 17.584 24.768 1.00 20.00 0.000 OA HETATM 60 O12 UNK A 1 40.736 16.162 21.882 1.00 20.00 0.000 OA HETATM 61 O13 UNK A 1 30.965 9.070 19.743 1.00 20.00 -0.176 OA HETATM 62 O14 UNK A 1 30.261 9.542 22.473 1.00 20.00 -0.176 OA HETATM 63 O15 UNK A 1 29.303 11.679 19.859 1.00 20.00 -0.175 OA HETATM 64 O2 UNK A 1 41.998 17.143 25.838 1.00 20.00 -0.176 OA HETATM 65 O3 UNK A 1 41.845 18.344 22.842 1.00 20.00 -0.176 OA HETATM 66 O47 UNK A 1 32.444 11.208 19.506 1.00 20.00 0.000 OA HETATM 67 O48 UNK A 1 32.447 10.973 22.465 1.00 20.00 0.000 OA HETATM 68 H29 UNK A 1 38.951 8.755 23.781 1.00 0.00 0.087 H HETATM 69 H30 UNK A 1 34.307 15.570 27.692 1.00 0.00 0.087 H HETATM 70 H31 UNK A 1 35.965 15.766 17.881 1.00 0.00 0.087 H HETATM 71 H32 UNK A 1 36.793 8.003 22.373 1.00 0.00 0.087 H HETATM 72 H33 UNK A 1 32.774 13.441 26.979 1.00 0.00 0.087 H HETATM 73 H34 UNK A 1 33.564 15.267 17.973 1.00 0.00 0.087 H HETATM 74 2H35 UNK A 1 41.177 9.704 23.737 1.00 0.00 0.036 H HETATM 75 3H35 UNK A 1 40.159 10.426 24.964 1.00 0.00 0.036 H HETATM 76 2H36 UNK A 1 36.466 16.343 28.425 1.00 0.00 0.036 H HETATM 77 3H36 UNK A 1 35.859 17.285 27.080 1.00 0.00 0.036 H HETATM 78 2H37 UNK A 1 38.188 15.675 18.636 1.00 0.00 0.036 H HETATM 79 3H37 UNK A 1 37.765 17.317 18.200 1.00 0.00 0.036 H HETATM 80 2H38 UNK A 1 34.682 8.650 21.382 1.00 0.00 0.036 H HETATM 81 3H38 UNK A 1 35.731 7.953 20.165 1.00 0.00 0.036 H HETATM 82 2H39 UNK A 1 32.652 11.079 26.541 1.00 0.00 0.036 H HETATM 83 3H39 UNK A 1 32.147 11.981 25.128 1.00 0.00 0.036 H HETATM 84 2H40 UNK A 1 31.293 15.874 18.613 1.00 0.00 0.036 H HETATM 85 3H40 UNK A 1 31.707 14.223 19.023 1.00 0.00 0.036 H HETATM 86 2H49 UNK A 1 39.826 12.440 23.436 1.00 0.00 0.035 H HETATM 87 3H49 UNK A 1 40.985 11.733 22.310 1.00 0.00 0.035 H HETATM 88 2H50 UNK A 1 38.066 15.156 26.917 1.00 0.00 0.035 H HETATM 89 3H50 UNK A 1 37.421 16.037 25.528 1.00 0.00 0.035 H HETATM 90 2H51 UNK A 1 38.059 16.264 21.063 1.00 0.00 0.035 H HETATM 91 3H51 UNK A 1 37.607 17.920 20.655 1.00 0.00 0.035 H HETATM 92 2H52 UNK A 1 35.109 10.934 20.555 1.00 0.00 0.035 H HETATM 93 3H52 UNK A 1 36.357 10.353 19.468 1.00 0.00 0.035 H HETATM 94 2H53 UNK A 1 34.886 10.637 25.495 1.00 0.00 0.035 H HETATM 95 3H53 UNK A 1 34.432 11.558 24.079 1.00 0.00 0.035 H HETATM 96 2H54 UNK A 1 32.106 15.004 21.449 1.00 0.00 0.035 H HETATM 97 3H54 UNK A 1 31.509 16.581 20.962 1.00 0.00 0.035 H HETATM 98 2H55 UNK A 1 34.594 8.959 18.264 1.00 0.00 0.067 H HETATM 99 3H55 UNK A 1 34.488 10.700 18.082 1.00 0.00 0.067 H HETATM 100 2H56 UNK A 1 34.202 9.083 23.746 1.00 0.00 0.067 H HETATM 101 3H56 UNK A 1 33.089 8.998 25.106 1.00 0.00 0.067 H HETATM 102 2H57 UNK A 1 29.673 15.389 21.991 1.00 0.00 0.068 H HETATM 103 3H57 UNK A 1 29.333 15.564 20.277 1.00 0.00 0.068 H HETATM 104 2H58 UNK A 1 41.635 12.169 25.269 1.00 0.00 0.067 H HETATM 105 3H58 UNK A 1 42.767 11.794 23.983 1.00 0.00 0.067 H HETATM 106 2H59 UNK A 1 38.017 18.212 26.666 1.00 0.00 0.067 H HETATM 107 3H59 UNK A 1 38.742 17.306 27.984 1.00 0.00 0.067 H HETATM 108 2H60 UNK A 1 40.106 16.639 19.465 1.00 0.00 0.067 H HETATM 109 3H60 UNK A 1 39.717 18.345 19.558 1.00 0.00 0.067 H HETATM 110 H18 UNK A 1 40.139 9.310 21.438 1.00 0.00 0.163 HD HETATM 111 H19 UNK A 1 36.245 13.813 28.282 1.00 0.00 0.163 HD HETATM 112 H20 UNK A 1 35.494 18.196 19.062 1.00 0.00 0.163 HD HETATM 113 H21 UNK A 1 35.809 10.491 22.866 1.00 0.00 0.163 HD HETATM 114 H22 UNK A 1 33.453 14.033 24.463 1.00 0.00 0.163 HD HETATM 115 H23 UNK A 1 33.974 14.063 20.461 1.00 0.00 0.163 HD HETATM 116 H10 UNK A 1 40.988 14.166 25.530 1.00 0.00 0.000 HD HETATM 117 H11 UNK A 1 39.208 18.473 24.860 1.00 0.00 0.000 HD HETATM 118 H12 UNK A 1 41.114 15.729 21.076 1.00 0.00 0.000 HD HETATM 119 H47 UNK A 1 32.553 11.586 18.597 1.00 0.00 0.000 HD HETATM 120 H48 UNK A 1 32.657 11.671 23.134 1.00 0.00 0.000 HD ENDROOT BRANCH 32 121 HETATM 121 C67 UNK A 1 32.481 7.532 18.688 1.00 20.00 -0.013 C HETATM 122 1H67 UNK A 1 33.344 7.133 19.228 1.00 0.00 0.038 H HETATM 123 2H67 UNK A 1 31.667 6.808 18.777 1.00 0.00 0.038 H HETATM 124 3H67 UNK A 1 32.750 7.623 17.631 1.00 0.00 0.038 H ENDBRANCH 32 121 BRANCH 33 125 HETATM 125 C68 UNK A 1 30.875 7.995 24.190 1.00 20.00 -0.013 C HETATM 126 1H68 UNK A 1 30.276 7.240 23.672 1.00 0.00 0.038 H HETATM 127 2H68 UNK A 1 30.340 8.293 25.094 1.00 0.00 0.038 H HETATM 128 3H68 UNK A 1 31.822 7.532 24.480 1.00 0.00 0.038 H ENDBRANCH 33 125 BRANCH 34 129 HETATM 129 C69 UNK A 1 28.152 13.625 19.042 1.00 20.00 -0.013 C HETATM 130 1H69 UNK A 1 27.951 14.623 19.443 1.00 0.00 0.038 H HETATM 131 2H69 UNK A 1 27.205 13.085 18.953 1.00 0.00 0.038 H HETATM 132 3H69 UNK A 1 28.578 13.749 18.042 1.00 0.00 0.038 H ENDBRANCH 34 129 BRANCH 48 133 HETATM 133 O09 UNK A 1 30.190 12.824 22.043 1.00 20.00 -0.286 OA HETATM 134 H09 UNK A 1 30.498 11.986 21.599 1.00 0.00 0.244 HD ENDBRANCH 48 133 BRANCH 35 135 HETATM 135 C UNK A 1 44.389 13.625 23.187 1.00 20.00 -0.013 C HETATM 136 H1 UNK A 1 44.625 12.860 23.931 1.00 0.00 0.038 H HETATM 137 H2 UNK A 1 45.269 14.260 23.062 1.00 0.00 0.038 H HETATM 138 H3 UNK A 1 44.179 13.124 22.240 1.00 0.00 0.038 H ENDBRANCH 35 135 BRANCH 36 139 HETATM 139 C2 UNK A 1 41.282 16.984 28.118 1.00 20.00 -0.013 C HETATM 140 H24 UNK A 1 40.352 16.662 28.596 1.00 0.00 0.038 H HETATM 141 H25 UNK A 1 41.603 17.919 28.587 1.00 0.00 0.038 H HETATM 142 H26 UNK A 1 42.043 16.221 28.305 1.00 0.00 0.038 H ENDBRANCH 36 139 BRANCH 37 143 HETATM 143 C3 UNK A 1 41.141 19.825 21.095 1.00 20.00 -0.013 C HETATM 144 H35 UNK A 1 42.141 20.261 21.017 1.00 0.00 0.038 H HETATM 145 H36 UNK A 1 40.500 20.527 21.636 1.00 0.00 0.038 H HETATM 146 H37 UNK A 1 40.744 19.697 20.083 1.00 0.00 0.038 H ENDBRANCH 37 143 TORSDOF 7 ENDMDL MODEL 5 REMARK VINA RESULT: -9.5 1.645 6.469 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_1 and C64_38 REMARK 2 A between atoms: C2_3 and C65_39 REMARK 3 A between atoms: C3_5 and C66_40 REMARK 4 A between atoms: C61_35 and C67_41 REMARK 5 A between atoms: C62_36 and C68_42 REMARK 6 A between atoms: C63_37 and C69_43 REMARK 7 A between atoms: N27_54 and O09_64 ROOT HETATM 1 O UNK A 1 29.267 24.695 26.559 1.00 20.00 -0.176 OA HETATM 2 C29 UNK A 1 31.379 22.567 33.161 1.00 20.00 0.089 C HETATM 3 C30 UNK A 1 25.798 17.755 30.657 1.00 20.00 0.089 C HETATM 4 C31 UNK A 1 33.276 17.214 27.096 1.00 20.00 0.089 C HETATM 5 C32 UNK A 1 32.950 20.460 34.178 1.00 20.00 0.089 C HETATM 6 C33 UNK A 1 27.164 16.824 32.944 1.00 20.00 0.089 C HETATM 7 C34 UNK A 1 33.262 14.854 28.555 1.00 20.00 0.089 C HETATM 8 C35 UNK A 1 30.614 23.638 32.340 1.00 20.00 -0.036 C HETATM 9 C36 UNK A 1 25.250 18.500 29.413 1.00 20.00 -0.036 C HETATM 10 C37 UNK A 1 33.147 18.506 26.252 1.00 20.00 -0.036 C HETATM 11 C38 UNK A 1 33.858 19.215 34.374 1.00 20.00 -0.036 C HETATM 12 C39 UNK A 1 28.164 16.606 34.115 1.00 20.00 -0.036 C HETATM 13 C40 UNK A 1 33.045 13.565 29.396 1.00 20.00 -0.036 C HETATM 14 C41 UNK A 1 33.652 21.667 33.543 1.00 20.00 0.241 C HETATM 15 C42 UNK A 1 26.328 18.105 33.045 1.00 20.00 0.241 C HETATM 16 C43 UNK A 1 32.779 14.799 27.104 1.00 20.00 0.241 C HETATM 17 C44 UNK A 1 30.844 21.134 33.050 1.00 20.00 0.241 C HETATM 18 C45 UNK A 1 27.141 17.042 30.467 1.00 20.00 0.241 C HETATM 19 C46 UNK A 1 32.842 17.289 28.562 1.00 20.00 0.241 C HETATM 20 C49 UNK A 1 30.658 23.485 30.800 1.00 20.00 -0.046 C HETATM 21 C50 UNK A 1 26.073 19.718 28.937 1.00 20.00 -0.046 C HETATM 22 C51 UNK A 1 31.724 19.070 26.021 1.00 20.00 -0.046 C HETATM 23 C52 UNK A 1 34.265 18.532 33.047 1.00 20.00 -0.046 C HETATM 24 C53 UNK A 1 29.273 17.684 34.232 1.00 20.00 -0.046 C HETATM 25 C54 UNK A 1 31.571 13.264 29.761 1.00 20.00 -0.046 C HETATM 26 C55 UNK A 1 35.359 17.457 33.239 1.00 20.00 0.017 C HETATM 27 C56 UNK A 1 30.242 17.410 35.417 1.00 20.00 0.017 C HETATM 28 C57 UNK A 1 31.436 12.064 30.732 1.00 20.00 0.023 C HETATM 29 C58 UNK A 1 29.710 24.527 30.156 1.00 20.00 0.017 C HETATM 30 C59 UNK A 1 25.427 20.287 27.653 1.00 20.00 0.017 C HETATM 31 C60 UNK A 1 31.849 20.340 25.145 1.00 20.00 0.017 C HETATM 32 C61 UNK A 1 35.174 15.659 35.043 1.00 20.00 0.168 C HETATM 33 C62 UNK A 1 31.237 15.219 36.282 1.00 20.00 0.168 C HETATM 34 C63 UNK A 1 33.114 11.769 32.636 1.00 20.00 0.173 C HETATM 35 C64 UNK A 1 29.613 25.071 27.666 1.00 20.00 0.168 C HETATM 36 C65 UNK A 1 25.821 22.666 26.822 1.00 20.00 0.168 C HETATM 37 C66 UNK A 1 29.934 21.709 24.166 1.00 20.00 0.168 C HETATM 38 FE1 UNK A 1 32.910 14.157 34.229 1.00 20.00 0.000 Fe HETATM 39 FE2 UNK A 1 28.575 22.745 26.401 1.00 20.00 0.000 Fe HETATM 40 N18 UNK A 1 32.844 22.613 33.014 1.00 20.00 -0.346 N HETATM 41 N19 UNK A 1 25.767 18.544 31.898 1.00 20.00 -0.346 N HETATM 42 N20 UNK A 1 32.757 15.989 26.460 1.00 20.00 -0.346 N HETATM 43 N21 UNK A 1 31.665 20.166 33.514 1.00 20.00 -0.346 N HETATM 44 N22 UNK A 1 27.766 16.657 31.604 1.00 20.00 -0.346 N HETATM 45 N23 UNK A 1 32.825 16.105 29.214 1.00 20.00 -0.346 N HETATM 46 N25 UNK A 1 34.856 16.196 33.831 1.00 20.00 -0.269 N HETATM 47 N26 UNK A 1 31.018 16.147 35.306 1.00 20.00 -0.269 N HETATM 48 N27 UNK A 1 32.000 12.325 32.083 1.00 20.00 -0.240 N HETATM 49 N28 UNK A 1 29.393 24.256 28.738 1.00 20.00 -0.269 N HETATM 50 N29 UNK A 1 26.211 21.375 27.033 1.00 20.00 -0.269 N HETATM 51 N30 UNK A 1 30.687 21.252 25.211 1.00 20.00 -0.269 N HETATM 52 O03 UNK A 1 34.854 21.745 33.411 1.00 20.00 -0.271 OA HETATM 53 O04 UNK A 1 26.226 18.757 34.063 1.00 20.00 -0.271 OA HETATM 54 O05 UNK A 1 32.337 13.800 26.576 1.00 20.00 -0.271 OA HETATM 55 O06 UNK A 1 29.810 20.834 32.491 1.00 20.00 -0.271 OA HETATM 56 O07 UNK A 1 27.689 16.901 29.396 1.00 20.00 -0.271 OA HETATM 57 O08 UNK A 1 32.410 18.291 29.104 1.00 20.00 -0.271 OA HETATM 58 O10 UNK A 1 28.543 23.133 28.549 1.00 20.00 0.000 OA HETATM 59 O11 UNK A 1 27.389 20.927 26.378 1.00 20.00 0.000 OA HETATM 60 O12 UNK A 1 30.619 21.987 26.424 1.00 20.00 0.000 OA HETATM 61 O13 UNK A 1 34.616 14.631 35.381 1.00 20.00 -0.176 OA HETATM 62 O14 UNK A 1 31.859 14.209 36.008 1.00 20.00 -0.176 OA HETATM 63 O15 UNK A 1 33.592 12.289 33.635 1.00 20.00 -0.175 OA HETATM 64 O2 UNK A 1 26.608 23.436 26.305 1.00 20.00 -0.176 OA HETATM 65 O3 UNK A 1 29.036 22.505 24.388 1.00 20.00 -0.176 OA HETATM 66 O47 UNK A 1 34.192 15.343 32.906 1.00 20.00 0.000 OA HETATM 67 O48 UNK A 1 31.475 15.834 33.998 1.00 20.00 0.000 OA HETATM 68 H29 UNK A 1 31.192 22.822 34.210 1.00 0.00 0.087 H HETATM 69 H30 UNK A 1 25.100 16.928 30.825 1.00 0.00 0.087 H HETATM 70 H31 UNK A 1 34.356 17.048 27.172 1.00 0.00 0.087 H HETATM 71 H32 UNK A 1 32.692 20.817 35.181 1.00 0.00 0.087 H HETATM 72 H33 UNK A 1 26.416 16.029 33.028 1.00 0.00 0.087 H HETATM 73 H34 UNK A 1 34.348 14.949 28.445 1.00 0.00 0.087 H HETATM 74 2H35 UNK A 1 31.002 24.625 32.607 1.00 0.00 0.036 H HETATM 75 3H35 UNK A 1 29.571 23.620 32.666 1.00 0.00 0.036 H HETATM 76 2H36 UNK A 1 24.231 18.831 29.634 1.00 0.00 0.036 H HETATM 77 3H36 UNK A 1 25.170 17.784 28.592 1.00 0.00 0.036 H HETATM 78 2H37 UNK A 1 33.753 19.276 26.739 1.00 0.00 0.036 H HETATM 79 3H37 UNK A 1 33.610 18.318 25.280 1.00 0.00 0.036 H HETATM 80 2H38 UNK A 1 33.339 18.493 35.009 1.00 0.00 0.036 H HETATM 81 3H38 UNK A 1 34.754 19.521 34.921 1.00 0.00 0.036 H HETATM 82 2H39 UNK A 1 27.601 16.569 35.051 1.00 0.00 0.036 H HETATM 83 3H39 UNK A 1 28.620 15.621 33.991 1.00 0.00 0.036 H HETATM 84 2H40 UNK A 1 33.464 12.715 28.849 1.00 0.00 0.036 H HETATM 85 3H40 UNK A 1 33.633 13.665 30.310 1.00 0.00 0.036 H HETATM 86 2H49 UNK A 1 30.340 22.479 30.519 1.00 0.00 0.035 H HETATM 87 3H49 UNK A 1 31.677 23.627 30.430 1.00 0.00 0.035 H HETATM 88 2H50 UNK A 1 26.101 20.487 29.714 1.00 0.00 0.035 H HETATM 89 3H50 UNK A 1 27.100 19.415 28.726 1.00 0.00 0.035 H HETATM 90 2H51 UNK A 1 31.263 19.318 26.979 1.00 0.00 0.035 H HETATM 91 3H51 UNK A 1 31.089 18.332 25.526 1.00 0.00 0.035 H HETATM 92 2H52 UNK A 1 33.386 18.085 32.577 1.00 0.00 0.035 H HETATM 93 3H52 UNK A 1 34.647 19.284 32.357 1.00 0.00 0.035 H HETATM 94 2H53 UNK A 1 28.812 18.662 34.391 1.00 0.00 0.035 H HETATM 95 3H53 UNK A 1 29.831 17.754 33.295 1.00 0.00 0.035 H HETATM 96 2H54 UNK A 1 31.101 14.146 30.202 1.00 0.00 0.035 H HETATM 97 3H54 UNK A 1 31.021 13.036 28.845 1.00 0.00 0.035 H HETATM 98 2H55 UNK A 1 36.179 17.876 33.831 1.00 0.00 0.067 H HETATM 99 3H55 UNK A 1 35.776 17.222 32.255 1.00 0.00 0.067 H HETATM 100 2H56 UNK A 1 30.949 18.242 35.487 1.00 0.00 0.067 H HETATM 101 3H56 UNK A 1 29.653 17.411 36.339 1.00 0.00 0.067 H HETATM 102 2H57 UNK A 1 30.376 11.812 30.829 1.00 0.00 0.068 H HETATM 103 3H57 UNK A 1 31.924 11.197 30.275 1.00 0.00 0.068 H HETATM 104 2H58 UNK A 1 28.764 24.524 30.707 1.00 0.00 0.067 H HETATM 105 3H58 UNK A 1 30.141 25.524 30.281 1.00 0.00 0.067 H HETATM 106 2H59 UNK A 1 25.334 19.477 26.921 1.00 0.00 0.067 H HETATM 107 3H59 UNK A 1 24.412 20.621 27.884 1.00 0.00 0.067 H HETATM 108 2H60 UNK A 1 32.721 20.908 25.485 1.00 0.00 0.067 H HETATM 109 3H60 UNK A 1 32.060 20.036 24.117 1.00 0.00 0.067 H HETATM 110 H18 UNK A 1 33.265 23.442 32.619 1.00 0.00 0.163 HD HETATM 111 H19 UNK A 1 25.188 19.371 31.929 1.00 0.00 0.163 HD HETATM 112 H20 UNK A 1 32.427 16.032 25.507 1.00 0.00 0.163 HD HETATM 113 H21 UNK A 1 31.375 19.204 33.430 1.00 0.00 0.163 HD HETATM 114 H22 UNK A 1 28.622 16.134 31.521 1.00 0.00 0.163 HD HETATM 115 H23 UNK A 1 32.408 16.053 30.128 1.00 0.00 0.163 HD HETATM 116 H10 UNK A 1 27.839 23.345 29.213 1.00 0.00 0.000 HD HETATM 117 H11 UNK A 1 26.995 20.265 25.753 1.00 0.00 0.000 HD HETATM 118 H12 UNK A 1 31.536 22.361 26.444 1.00 0.00 0.000 HD HETATM 119 H47 UNK A 1 34.930 15.203 32.260 1.00 0.00 0.000 HD HETATM 120 H48 UNK A 1 30.623 15.914 33.503 1.00 0.00 0.000 HD ENDROOT BRANCH 32 121 HETATM 121 C67 UNK A 1 36.172 16.378 35.937 1.00 20.00 -0.013 C HETATM 122 1H67 UNK A 1 36.596 17.245 35.423 1.00 0.00 0.038 H HETATM 123 2H67 UNK A 1 35.683 16.736 36.848 1.00 0.00 0.038 H HETATM 124 3H67 UNK A 1 36.992 15.713 36.223 1.00 0.00 0.038 H ENDBRANCH 32 121 BRANCH 33 125 HETATM 125 C68 UNK A 1 30.768 15.500 37.700 1.00 20.00 -0.013 C HETATM 126 1H68 UNK A 1 31.500 16.125 38.220 1.00 0.00 0.038 H HETATM 127 2H68 UNK A 1 30.658 14.567 38.257 1.00 0.00 0.038 H HETATM 128 3H68 UNK A 1 29.811 16.027 37.706 1.00 0.00 0.038 H ENDBRANCH 33 125 BRANCH 34 129 HETATM 129 C69 UNK A 1 33.685 10.499 32.034 1.00 20.00 -0.013 C HETATM 130 1H69 UNK A 1 33.123 10.221 31.137 1.00 0.00 0.038 H HETATM 131 2H69 UNK A 1 33.645 9.667 32.743 1.00 0.00 0.038 H HETATM 132 3H69 UNK A 1 34.726 10.656 31.738 1.00 0.00 0.038 H ENDBRANCH 34 129 BRANCH 48 133 HETATM 133 O09 UNK A 1 31.187 13.086 32.967 1.00 20.00 -0.286 OA HETATM 134 H09 UNK A 1 30.313 13.033 32.490 1.00 0.00 0.244 HD ENDBRANCH 48 133 BRANCH 35 135 HETATM 135 C UNK A 1 30.349 26.384 27.866 1.00 20.00 -0.013 C HETATM 136 H1 UNK A 1 30.197 27.039 27.004 1.00 0.00 0.038 H HETATM 137 H2 UNK A 1 31.422 26.214 27.980 1.00 0.00 0.038 H HETATM 138 H3 UNK A 1 29.979 26.900 28.755 1.00 0.00 0.038 H ENDBRANCH 35 135 BRANCH 36 139 HETATM 139 C2 UNK A 1 24.481 23.132 27.366 1.00 20.00 -0.013 C HETATM 140 H24 UNK A 1 23.999 23.813 26.658 1.00 0.00 0.038 H HETATM 141 H25 UNK A 1 24.610 23.660 28.315 1.00 0.00 0.038 H HETATM 142 H26 UNK A 1 23.815 22.280 27.528 1.00 0.00 0.038 H ENDBRANCH 36 139 BRANCH 37 143 HETATM 143 C3 UNK A 1 30.175 21.146 22.777 1.00 20.00 -0.013 C HETATM 144 H35 UNK A 1 29.704 20.164 22.678 1.00 0.00 0.038 H HETATM 145 H36 UNK A 1 31.246 21.035 22.586 1.00 0.00 0.038 H HETATM 146 H37 UNK A 1 29.751 21.808 22.016 1.00 0.00 0.038 H ENDBRANCH 37 143 TORSDOF 7 ENDMDL MODEL 6 REMARK VINA RESULT: -9.4 2.963 10.753 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_1 and C64_38 REMARK 2 A between atoms: C2_3 and C65_39 REMARK 3 A between atoms: C3_5 and C66_40 REMARK 4 A between atoms: C61_35 and C67_41 REMARK 5 A between atoms: C62_36 and C68_42 REMARK 6 A between atoms: C63_37 and C69_43 REMARK 7 A between atoms: N27_54 and O09_64 ROOT HETATM 1 O UNK A 1 29.026 15.209 34.613 1.00 20.00 -0.176 OA HETATM 2 C29 UNK A 1 33.535 20.807 33.663 1.00 20.00 0.089 C HETATM 3 C30 UNK A 1 33.241 16.694 27.062 1.00 20.00 0.089 C HETATM 4 C31 UNK A 1 26.595 21.223 29.114 1.00 20.00 0.089 C HETATM 5 C32 UNK A 1 33.405 23.275 32.309 1.00 20.00 0.089 C HETATM 6 C33 UNK A 1 34.483 19.212 26.781 1.00 20.00 0.089 C HETATM 7 C34 UNK A 1 27.548 22.705 26.970 1.00 20.00 0.089 C HETATM 8 C35 UNK A 1 33.320 19.433 34.350 1.00 20.00 -0.036 C HETATM 9 C36 UNK A 1 32.508 15.402 27.507 1.00 20.00 -0.036 C HETATM 10 C37 UNK A 1 26.097 20.280 30.237 1.00 20.00 -0.036 C HETATM 11 C38 UNK A 1 32.983 24.522 31.485 1.00 20.00 -0.036 C HETATM 12 C39 UNK A 1 35.016 20.658 26.987 1.00 20.00 -0.036 C HETATM 13 C40 UNK A 1 28.203 23.365 25.725 1.00 20.00 -0.036 C HETATM 14 C41 UNK A 1 32.695 23.134 33.661 1.00 20.00 0.241 C HETATM 15 C42 UNK A 1 35.137 18.154 27.676 1.00 20.00 0.241 C HETATM 16 C43 UNK A 1 26.491 21.634 26.685 1.00 20.00 0.241 C HETATM 17 C44 UNK A 1 33.484 20.800 32.130 1.00 20.00 0.241 C HETATM 18 C45 UNK A 1 32.355 17.930 26.875 1.00 20.00 0.241 C HETATM 19 C46 UNK A 1 28.090 21.551 29.087 1.00 20.00 0.241 C HETATM 20 C49 UNK A 1 31.929 18.779 34.161 1.00 20.00 -0.046 C HETATM 21 C50 UNK A 1 31.883 15.432 28.920 1.00 20.00 -0.046 C HETATM 22 C51 UNK A 1 26.631 18.827 30.239 1.00 20.00 -0.046 C HETATM 23 C52 UNK A 1 31.537 24.443 30.941 1.00 20.00 -0.046 C HETATM 24 C53 UNK A 1 34.759 21.252 28.397 1.00 20.00 -0.046 C HETATM 25 C54 UNK A 1 29.161 22.447 24.927 1.00 20.00 -0.046 C HETATM 26 C55 UNK A 1 31.049 25.782 30.343 1.00 20.00 0.017 C HETATM 27 C56 UNK A 1 35.311 22.699 28.540 1.00 20.00 0.017 C HETATM 28 C57 UNK A 1 29.904 23.207 23.800 1.00 20.00 0.023 C HETATM 29 C58 UNK A 1 31.949 17.353 34.763 1.00 20.00 0.017 C HETATM 30 C59 UNK A 1 31.136 14.101 29.164 1.00 20.00 0.017 C HETATM 31 C60 UNK A 1 25.984 18.082 31.431 1.00 20.00 0.017 C HETATM 32 C61 UNK A 1 32.461 27.102 28.675 1.00 20.00 0.168 C HETATM 33 C62 UNK A 1 35.302 24.655 26.893 1.00 20.00 0.168 C HETATM 34 C63 UNK A 1 30.757 25.581 24.209 1.00 20.00 0.173 C HETATM 35 C64 UNK A 1 29.888 15.895 35.133 1.00 20.00 0.168 C HETATM 36 C65 UNK A 1 30.561 13.223 31.488 1.00 20.00 0.168 C HETATM 37 C66 UNK A 1 26.202 15.600 31.975 1.00 20.00 0.168 C HETATM 38 FE1 UNK A 1 32.583 25.380 26.425 1.00 20.00 0.000 Fe HETATM 39 FE2 UNK A 1 28.933 15.226 32.540 1.00 20.00 0.000 Fe HETATM 40 N18 UNK A 1 32.737 21.908 34.229 1.00 20.00 -0.346 N HETATM 41 N19 UNK A 1 34.453 17.001 27.836 1.00 20.00 -0.346 N HETATM 42 N20 UNK A 1 26.105 20.908 27.759 1.00 20.00 -0.346 N HETATM 43 N21 UNK A 1 33.375 22.013 31.543 1.00 20.00 -0.346 N HETATM 44 N22 UNK A 1 33.008 19.112 26.788 1.00 20.00 -0.346 N HETATM 45 N23 UNK A 1 28.502 22.248 28.004 1.00 20.00 -0.346 N HETATM 46 N25 UNK A 1 31.623 26.082 29.011 1.00 20.00 -0.269 N HETATM 47 N26 UNK A 1 34.679 23.698 27.639 1.00 20.00 -0.269 N HETATM 48 N27 UNK A 1 30.865 24.226 24.302 1.00 20.00 -0.240 N HETATM 49 N28 UNK A 1 30.815 16.505 34.338 1.00 20.00 -0.269 N HETATM 50 N29 UNK A 1 30.384 14.073 30.435 1.00 20.00 -0.269 N HETATM 51 N30 UNK A 1 26.706 16.866 31.864 1.00 20.00 -0.269 N HETATM 52 O03 UNK A 1 32.036 24.018 34.162 1.00 20.00 -0.271 OA HETATM 53 O04 UNK A 1 36.167 18.342 28.288 1.00 20.00 -0.271 OA HETATM 54 O05 UNK A 1 26.092 21.358 25.574 1.00 20.00 -0.271 OA HETATM 55 O06 UNK A 1 33.429 19.794 31.454 1.00 20.00 -0.271 OA HETATM 56 O07 UNK A 1 31.143 17.907 26.898 1.00 20.00 -0.271 OA HETATM 57 O08 UNK A 1 28.904 21.126 29.886 1.00 20.00 -0.271 OA HETATM 58 O10 UNK A 1 30.884 16.102 32.977 1.00 20.00 0.000 OA HETATM 59 O11 UNK A 1 29.204 14.863 30.417 1.00 20.00 0.000 OA HETATM 60 O12 UNK A 1 27.903 17.147 32.573 1.00 20.00 0.000 OA HETATM 61 O13 UNK A 1 32.871 27.158 27.530 1.00 20.00 -0.176 OA HETATM 62 O14 UNK A 1 34.633 25.366 26.166 1.00 20.00 -0.176 OA HETATM 63 O15 UNK A 1 31.485 26.274 24.907 1.00 20.00 -0.175 OA HETATM 64 O2 UNK A 1 29.854 13.354 32.469 1.00 20.00 -0.176 OA HETATM 65 O3 UNK A 1 26.923 14.713 32.401 1.00 20.00 -0.176 OA HETATM 66 O47 UNK A 1 30.999 25.386 27.939 1.00 20.00 0.000 OA HETATM 67 O48 UNK A 1 33.277 23.544 27.460 1.00 20.00 0.000 OA HETATM 68 H29 UNK A 1 34.576 21.074 33.875 1.00 0.00 0.087 H HETATM 69 H30 UNK A 1 33.594 16.487 26.046 1.00 0.00 0.087 H HETATM 70 H31 UNK A 1 26.140 22.191 29.353 1.00 0.00 0.087 H HETATM 71 H32 UNK A 1 34.453 23.427 32.589 1.00 0.00 0.087 H HETATM 72 H33 UNK A 1 34.790 18.913 25.774 1.00 0.00 0.087 H HETATM 73 H34 UNK A 1 26.964 23.499 27.447 1.00 0.00 0.087 H HETATM 74 2H35 UNK A 1 33.514 19.545 35.421 1.00 0.00 0.036 H HETATM 75 3H35 UNK A 1 34.084 18.751 33.970 1.00 0.00 0.036 H HETATM 76 2H36 UNK A 1 33.219 14.572 27.456 1.00 0.00 0.036 H HETATM 77 3H36 UNK A 1 31.726 15.183 26.777 1.00 0.00 0.036 H HETATM 78 2H37 UNK A 1 26.352 20.747 31.193 1.00 0.00 0.036 H HETATM 79 3H37 UNK A 1 25.005 20.251 30.189 1.00 0.00 0.036 H HETATM 80 2H38 UNK A 1 33.677 24.649 30.651 1.00 0.00 0.036 H HETATM 81 3H38 UNK A 1 33.091 25.409 32.116 1.00 0.00 0.036 H HETATM 82 2H39 UNK A 1 36.091 20.664 26.788 1.00 0.00 0.036 H HETATM 83 3H39 UNK A 1 34.559 21.299 26.229 1.00 0.00 0.036 H HETATM 84 2H40 UNK A 1 27.411 23.726 25.062 1.00 0.00 0.036 H HETATM 85 3H40 UNK A 1 28.746 24.247 26.067 1.00 0.00 0.036 H HETATM 86 2H49 UNK A 1 31.688 18.725 33.098 1.00 0.00 0.035 H HETATM 87 3H49 UNK A 1 31.155 19.380 34.646 1.00 0.00 0.035 H HETATM 88 2H50 UNK A 1 32.658 15.570 29.677 1.00 0.00 0.035 H HETATM 89 3H50 UNK A 1 31.182 16.264 29.000 1.00 0.00 0.035 H HETATM 90 2H51 UNK A 1 27.717 18.831 30.342 1.00 0.00 0.035 H HETATM 91 3H51 UNK A 1 26.386 18.322 29.301 1.00 0.00 0.035 H HETATM 92 2H52 UNK A 1 31.468 23.655 30.188 1.00 0.00 0.035 H HETATM 93 3H52 UNK A 1 30.862 24.169 31.752 1.00 0.00 0.035 H HETATM 94 2H53 UNK A 1 35.248 20.627 29.148 1.00 0.00 0.035 H HETATM 95 3H53 UNK A 1 33.691 21.230 28.625 1.00 0.00 0.035 H HETATM 96 2H54 UNK A 1 29.888 21.983 25.597 1.00 0.00 0.035 H HETATM 97 3H54 UNK A 1 28.580 21.638 24.478 1.00 0.00 0.035 H HETATM 98 2H55 UNK A 1 31.249 26.591 31.054 1.00 0.00 0.067 H HETATM 99 3H55 UNK A 1 29.962 25.726 30.235 1.00 0.00 0.067 H HETATM 100 2H56 UNK A 1 35.163 23.026 29.573 1.00 0.00 0.067 H HETATM 101 3H56 UNK A 1 36.391 22.664 28.366 1.00 0.00 0.067 H HETATM 102 2H57 UNK A 1 30.443 22.479 23.187 1.00 0.00 0.068 H HETATM 103 3H57 UNK A 1 29.157 23.673 23.150 1.00 0.00 0.068 H HETATM 104 2H58 UNK A 1 32.867 16.852 34.441 1.00 0.00 0.067 H HETATM 105 3H58 UNK A 1 32.000 17.428 35.852 1.00 0.00 0.067 H HETATM 106 2H59 UNK A 1 30.424 13.945 28.346 1.00 0.00 0.067 H HETATM 107 3H59 UNK A 1 31.854 13.278 29.118 1.00 0.00 0.067 H HETATM 108 2H60 UNK A 1 25.959 18.761 32.290 1.00 0.00 0.067 H HETATM 109 3H60 UNK A 1 24.943 17.860 31.183 1.00 0.00 0.067 H HETATM 110 H18 UNK A 1 32.314 21.781 35.137 1.00 0.00 0.163 HD HETATM 111 H19 UNK A 1 34.863 16.269 28.399 1.00 0.00 0.163 HD HETATM 112 H20 UNK A 1 25.429 20.168 27.642 1.00 0.00 0.163 HD HETATM 113 H21 UNK A 1 33.300 22.060 30.540 1.00 0.00 0.163 HD HETATM 114 H22 UNK A 1 32.467 19.941 26.607 1.00 0.00 0.163 HD HETATM 115 H23 UNK A 1 29.487 22.367 27.842 1.00 0.00 0.163 HD HETATM 116 H10 UNK A 1 31.820 15.780 32.947 1.00 0.00 0.000 HD HETATM 117 H11 UNK A 1 28.746 14.465 29.633 1.00 0.00 0.000 HD HETATM 118 H12 UNK A 1 27.551 17.774 33.254 1.00 0.00 0.000 HD HETATM 119 H47 UNK A 1 30.073 25.720 28.048 1.00 0.00 0.000 HD HETATM 120 H48 UNK A 1 33.249 22.589 27.206 1.00 0.00 0.000 HD ENDROOT BRANCH 32 121 HETATM 121 C67 UNK A 1 32.886 28.099 29.742 1.00 20.00 -0.013 C HETATM 122 1H67 UNK A 1 32.366 27.903 30.683 1.00 0.00 0.038 H HETATM 123 2H67 UNK A 1 33.961 28.025 29.933 1.00 0.00 0.038 H HETATM 124 3H67 UNK A 1 32.660 29.124 29.432 1.00 0.00 0.038 H ENDBRANCH 32 121 BRANCH 33 125 HETATM 125 C68 UNK A 1 36.800 24.863 27.044 1.00 20.00 -0.013 C HETATM 126 1H68 UNK A 1 37.315 24.559 26.127 1.00 0.00 0.038 H HETATM 127 2H68 UNK A 1 37.187 24.261 27.868 1.00 0.00 0.038 H HETATM 128 3H68 UNK A 1 37.040 25.912 27.233 1.00 0.00 0.038 H ENDBRANCH 33 125 BRANCH 34 129 HETATM 129 C69 UNK A 1 29.788 26.179 23.207 1.00 20.00 -0.013 C HETATM 130 1H69 UNK A 1 29.437 27.155 23.558 1.00 0.00 0.038 H HETATM 131 2H69 UNK A 1 28.921 25.531 23.053 1.00 0.00 0.038 H HETATM 132 3H69 UNK A 1 30.285 26.331 22.245 1.00 0.00 0.038 H ENDBRANCH 34 129 BRANCH 48 133 HETATM 133 O09 UNK A 1 32.122 23.736 24.753 1.00 20.00 -0.286 OA HETATM 134 H09 UNK A 1 32.167 22.879 24.246 1.00 0.00 0.244 HD ENDBRANCH 48 133 BRANCH 35 135 HETATM 135 C UNK A 1 29.910 16.147 36.630 1.00 20.00 -0.013 C HETATM 136 H1 UNK A 1 30.252 15.255 37.160 1.00 0.00 0.038 H HETATM 137 H2 UNK A 1 28.911 16.398 36.996 1.00 0.00 0.038 H HETATM 138 H3 UNK A 1 30.589 16.968 36.873 1.00 0.00 0.038 H ENDBRANCH 35 135 BRANCH 36 139 HETATM 139 C2 UNK A 1 31.721 12.243 31.461 1.00 20.00 -0.013 C HETATM 140 H24 UNK A 1 32.614 12.697 31.902 1.00 0.00 0.038 H HETATM 141 H25 UNK A 1 31.958 11.949 30.434 1.00 0.00 0.038 H HETATM 142 H26 UNK A 1 31.478 11.344 32.034 1.00 0.00 0.038 H ENDBRANCH 36 139 BRANCH 37 143 HETATM 143 C3 UNK A 1 24.795 15.317 31.481 1.00 20.00 -0.013 C HETATM 144 H35 UNK A 1 24.150 16.183 31.652 1.00 0.00 0.038 H HETATM 145 H36 UNK A 1 24.367 14.459 32.007 1.00 0.00 0.038 H HETATM 146 H37 UNK A 1 24.801 15.101 30.408 1.00 0.00 0.038 H ENDBRANCH 37 143 TORSDOF 7 ENDMDL MODEL 7 REMARK VINA RESULT: -9.4 2.166 6.980 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_1 and C64_38 REMARK 2 A between atoms: C2_3 and C65_39 REMARK 3 A between atoms: C3_5 and C66_40 REMARK 4 A between atoms: C61_35 and C67_41 REMARK 5 A between atoms: C62_36 and C68_42 REMARK 6 A between atoms: C63_37 and C69_43 REMARK 7 A between atoms: N27_54 and O09_64 ROOT HETATM 1 O UNK A 1 27.506 25.713 27.350 1.00 20.00 -0.176 OA HETATM 2 C29 UNK A 1 25.812 18.928 29.267 1.00 20.00 0.089 C HETATM 3 C30 UNK A 1 32.709 18.852 25.660 1.00 20.00 0.089 C HETATM 4 C31 UNK A 1 32.361 22.065 33.305 1.00 20.00 0.089 C HETATM 5 C32 UNK A 1 26.669 17.140 31.269 1.00 20.00 0.089 C HETATM 6 C33 UNK A 1 32.088 16.438 26.983 1.00 20.00 0.089 C HETATM 7 C34 UNK A 1 33.737 19.714 33.830 1.00 20.00 0.089 C HETATM 8 C35 UNK A 1 25.497 20.110 28.313 1.00 20.00 -0.036 C HETATM 9 C36 UNK A 1 32.783 20.277 25.055 1.00 20.00 -0.036 C HETATM 10 C37 UNK A 1 31.669 23.388 32.893 1.00 20.00 -0.036 C HETATM 11 C38 UNK A 1 27.356 16.446 32.477 1.00 20.00 -0.036 C HETATM 12 C39 UNK A 1 31.457 15.327 27.870 1.00 20.00 -0.036 C HETATM 13 C40 UNK A 1 34.536 18.383 33.913 1.00 20.00 -0.036 C HETATM 14 C41 UNK A 1 25.700 18.266 31.648 1.00 20.00 0.241 C HETATM 15 C42 UNK A 1 31.221 16.884 25.801 1.00 20.00 0.241 C HETATM 16 C43 UNK A 1 34.559 20.974 33.545 1.00 20.00 0.241 C HETATM 17 C44 UNK A 1 27.241 18.375 29.193 1.00 20.00 0.241 C HETATM 18 C45 UNK A 1 32.974 18.754 27.166 1.00 20.00 0.241 C HETATM 19 C46 UNK A 1 31.802 20.769 32.712 1.00 20.00 0.241 C HETATM 20 C49 UNK A 1 26.274 21.425 28.567 1.00 20.00 -0.046 C HETATM 21 C50 UNK A 1 31.699 21.271 25.529 1.00 20.00 -0.046 C HETATM 22 C51 UNK A 1 31.735 23.794 31.401 1.00 20.00 -0.046 C HETATM 23 C52 UNK A 1 28.378 17.347 33.209 1.00 20.00 -0.046 C HETATM 24 C53 UNK A 1 30.147 15.737 28.592 1.00 20.00 -0.046 C HETATM 25 C54 UNK A 1 35.094 17.871 32.563 1.00 20.00 -0.046 C HETATM 26 C55 UNK A 1 28.864 16.738 34.543 1.00 20.00 0.017 C HETATM 27 C56 UNK A 1 29.567 14.587 29.464 1.00 20.00 0.017 C HETATM 28 C57 UNK A 1 35.736 16.466 32.684 1.00 20.00 0.023 C HETATM 29 C58 UNK A 1 25.965 22.429 27.430 1.00 20.00 0.017 C HETATM 30 C59 UNK A 1 31.970 22.650 24.887 1.00 20.00 0.017 C HETATM 31 C60 UNK A 1 30.996 25.145 31.240 1.00 20.00 0.017 C HETATM 32 C61 UNK A 1 29.670 14.321 34.703 1.00 20.00 0.168 C HETATM 33 C62 UNK A 1 30.740 12.878 30.961 1.00 20.00 0.168 C HETATM 34 C63 UNK A 1 34.643 14.687 34.157 1.00 20.00 0.173 C HETATM 35 C64 UNK A 1 26.604 24.899 27.448 1.00 20.00 0.168 C HETATM 36 C65 UNK A 1 30.189 24.460 24.649 1.00 20.00 0.168 C HETATM 37 C66 UNK A 1 30.856 26.562 29.125 1.00 20.00 0.168 C HETATM 38 FE1 UNK A 1 31.999 14.307 33.085 1.00 20.00 0.000 Fe HETATM 39 FE2 UNK A 1 29.442 24.969 27.286 1.00 20.00 0.000 Fe HETATM 40 N18 UNK A 1 25.379 19.130 30.660 1.00 20.00 -0.346 N HETATM 41 N19 UNK A 1 31.517 18.086 25.263 1.00 20.00 -0.346 N HETATM 42 N20 UNK A 1 33.834 22.076 33.243 1.00 20.00 -0.346 N HETATM 43 N21 UNK A 1 27.606 17.560 30.208 1.00 20.00 -0.346 N HETATM 44 N22 UNK A 1 32.617 17.586 27.750 1.00 20.00 -0.346 N HETATM 45 N23 UNK A 1 32.531 19.661 32.974 1.00 20.00 -0.346 N HETATM 46 N25 UNK A 1 29.835 15.633 34.374 1.00 20.00 -0.269 N HETATM 47 N26 UNK A 1 30.442 14.155 30.585 1.00 20.00 -0.269 N HETATM 48 N27 UNK A 1 34.758 15.390 32.995 1.00 20.00 -0.240 N HETATM 49 N28 UNK A 1 26.903 23.570 27.363 1.00 20.00 -0.269 N HETATM 50 N29 UNK A 1 31.070 23.715 25.378 1.00 20.00 -0.269 N HETATM 51 N30 UNK A 1 30.559 25.449 29.861 1.00 20.00 -0.269 N HETATM 52 O03 UNK A 1 25.316 18.461 32.780 1.00 20.00 -0.271 OA HETATM 53 O04 UNK A 1 30.263 16.257 25.401 1.00 20.00 -0.271 OA HETATM 54 O05 UNK A 1 35.769 20.990 33.478 1.00 20.00 -0.271 OA HETATM 55 O06 UNK A 1 28.059 18.708 28.361 1.00 20.00 -0.271 OA HETATM 56 O07 UNK A 1 33.383 19.670 27.845 1.00 20.00 -0.271 OA HETATM 57 O08 UNK A 1 30.856 20.711 31.948 1.00 20.00 -0.271 OA HETATM 58 O10 UNK A 1 28.201 23.213 26.908 1.00 20.00 0.000 OA HETATM 59 O11 UNK A 1 31.363 24.145 26.699 1.00 20.00 0.000 OA HETATM 60 O12 UNK A 1 29.436 24.685 29.448 1.00 20.00 0.000 OA HETATM 61 O13 UNK A 1 30.569 13.544 34.440 1.00 20.00 -0.176 OA HETATM 62 O14 UNK A 1 31.519 12.700 31.879 1.00 20.00 -0.176 OA HETATM 63 O15 UNK A 1 33.624 14.038 34.348 1.00 20.00 -0.175 OA HETATM 64 O2 UNK A 1 29.513 25.291 25.225 1.00 20.00 -0.176 OA HETATM 65 O3 UNK A 1 30.366 26.683 28.013 1.00 20.00 -0.176 OA HETATM 66 O47 UNK A 1 31.163 16.062 34.096 1.00 20.00 0.000 OA HETATM 67 O48 UNK A 1 31.126 15.206 31.254 1.00 20.00 0.000 OA HETATM 68 H29 UNK A 1 25.204 18.094 28.900 1.00 0.00 0.087 H HETATM 69 H30 UNK A 1 33.555 18.311 25.223 1.00 0.00 0.087 H HETATM 70 H31 UNK A 1 32.131 21.961 34.371 1.00 0.00 0.087 H HETATM 71 H32 UNK A 1 26.016 16.390 30.809 1.00 0.00 0.087 H HETATM 72 H33 UNK A 1 32.959 15.985 26.499 1.00 0.00 0.087 H HETATM 73 H34 UNK A 1 33.364 19.892 34.844 1.00 0.00 0.087 H HETATM 74 2H35 UNK A 1 24.425 20.320 28.362 1.00 0.00 0.036 H HETATM 75 3H35 UNK A 1 25.698 19.774 27.293 1.00 0.00 0.036 H HETATM 76 2H36 UNK A 1 32.726 20.190 23.966 1.00 0.00 0.036 H HETATM 77 3H36 UNK A 1 33.768 20.693 25.280 1.00 0.00 0.036 H HETATM 78 2H37 UNK A 1 30.618 23.313 33.188 1.00 0.00 0.036 H HETATM 79 3H37 UNK A 1 32.101 24.192 33.494 1.00 0.00 0.036 H HETATM 80 2H38 UNK A 1 27.857 15.539 32.129 1.00 0.00 0.036 H HETATM 81 3H38 UNK A 1 26.581 16.122 33.178 1.00 0.00 0.036 H HETATM 82 2H39 UNK A 1 31.262 14.452 27.244 1.00 0.00 0.036 H HETATM 83 3H39 UNK A 1 32.202 15.018 28.607 1.00 0.00 0.036 H HETATM 84 2H40 UNK A 1 35.360 18.513 34.620 1.00 0.00 0.036 H HETATM 85 3H40 UNK A 1 33.875 17.628 34.342 1.00 0.00 0.036 H HETATM 86 2H49 UNK A 1 27.346 21.221 28.593 1.00 0.00 0.035 H HETATM 87 3H49 UNK A 1 25.995 21.854 29.533 1.00 0.00 0.035 H HETATM 88 2H50 UNK A 1 30.705 20.915 25.244 1.00 0.00 0.035 H HETATM 89 3H50 UNK A 1 31.725 21.361 26.616 1.00 0.00 0.035 H HETATM 90 2H51 UNK A 1 31.257 23.030 30.786 1.00 0.00 0.035 H HETATM 91 3H51 UNK A 1 32.771 23.890 31.070 1.00 0.00 0.035 H HETATM 92 2H52 UNK A 1 29.233 17.540 32.558 1.00 0.00 0.035 H HETATM 93 3H52 UNK A 1 27.918 18.312 33.425 1.00 0.00 0.035 H HETATM 94 2H53 UNK A 1 29.394 16.010 27.848 1.00 0.00 0.035 H HETATM 95 3H53 UNK A 1 30.316 16.627 29.202 1.00 0.00 0.035 H HETATM 96 2H54 UNK A 1 34.305 17.849 31.809 1.00 0.00 0.035 H HETATM 97 3H54 UNK A 1 35.853 18.572 32.208 1.00 0.00 0.035 H HETATM 98 2H55 UNK A 1 27.998 16.421 35.134 1.00 0.00 0.067 H HETATM 99 3H55 UNK A 1 29.356 17.531 35.116 1.00 0.00 0.067 H HETATM 100 2H56 UNK A 1 28.611 14.917 29.882 1.00 0.00 0.067 H HETATM 101 3H56 UNK A 1 29.354 13.741 28.804 1.00 0.00 0.067 H HETATM 102 2H57 UNK A 1 36.239 16.231 31.741 1.00 0.00 0.068 H HETATM 103 3H57 UNK A 1 36.514 16.510 33.452 1.00 0.00 0.068 H HETATM 104 2H58 UNK A 1 26.026 21.902 26.473 1.00 0.00 0.067 H HETATM 105 3H58 UNK A 1 24.932 22.772 27.531 1.00 0.00 0.067 H HETATM 106 2H59 UNK A 1 33.000 22.945 25.117 1.00 0.00 0.067 H HETATM 107 3H59 UNK A 1 31.905 22.556 23.800 1.00 0.00 0.067 H HETATM 108 2H60 UNK A 1 30.096 25.122 31.864 1.00 0.00 0.067 H HETATM 109 3H60 UNK A 1 31.630 25.941 31.642 1.00 0.00 0.067 H HETATM 110 H18 UNK A 1 24.714 19.865 30.857 1.00 0.00 0.163 HD HETATM 111 H19 UNK A 1 30.984 18.405 24.466 1.00 0.00 0.163 HD HETATM 112 H20 UNK A 1 34.310 22.937 33.021 1.00 0.00 0.163 HD HETATM 113 H21 UNK A 1 28.547 17.201 30.226 1.00 0.00 0.163 HD HETATM 114 H22 UNK A 1 32.828 17.459 28.725 1.00 0.00 0.163 HD HETATM 115 H23 UNK A 1 32.313 18.804 32.495 1.00 0.00 0.163 HD HETATM 116 H10 UNK A 1 27.956 22.687 26.105 1.00 0.00 0.000 HD HETATM 117 H11 UNK A 1 32.315 24.399 26.588 1.00 0.00 0.000 HD HETATM 118 H12 UNK A 1 28.824 24.863 30.205 1.00 0.00 0.000 HD HETATM 119 H47 UNK A 1 31.328 16.605 34.908 1.00 0.00 0.000 HD HETATM 120 H48 UNK A 1 31.538 15.655 30.475 1.00 0.00 0.000 HD ENDROOT BRANCH 32 121 HETATM 121 C67 UNK A 1 28.364 13.871 35.341 1.00 20.00 -0.013 C HETATM 122 1H67 UNK A 1 27.527 14.467 34.966 1.00 0.00 0.038 H HETATM 123 2H67 UNK A 1 28.161 12.823 35.103 1.00 0.00 0.038 H HETATM 124 3H67 UNK A 1 28.402 13.979 36.428 1.00 0.00 0.038 H ENDBRANCH 32 121 BRANCH 33 125 HETATM 125 C68 UNK A 1 30.039 11.715 30.279 1.00 20.00 -0.013 C HETATM 126 1H68 UNK A 1 29.899 10.894 30.988 1.00 0.00 0.038 H HETATM 127 2H68 UNK A 1 30.638 11.346 29.444 1.00 0.00 0.038 H HETATM 128 3H68 UNK A 1 29.055 12.008 29.903 1.00 0.00 0.038 H ENDBRANCH 33 125 BRANCH 34 129 HETATM 129 C69 UNK A 1 35.800 14.686 35.138 1.00 20.00 -0.013 C HETATM 130 1H69 UNK A 1 35.427 14.567 36.161 1.00 0.00 0.038 H HETATM 131 2H69 UNK A 1 36.374 15.615 35.081 1.00 0.00 0.038 H HETATM 132 3H69 UNK A 1 36.471 13.847 34.930 1.00 0.00 0.038 H ENDBRANCH 34 129 BRANCH 48 133 HETATM 133 O09 UNK A 1 33.988 14.905 31.902 1.00 20.00 -0.286 OA HETATM 134 H09 UNK A 1 33.818 13.972 32.209 1.00 0.00 0.244 HD ENDBRANCH 48 133 BRANCH 35 135 HETATM 135 C UNK A 1 25.176 25.325 27.737 1.00 20.00 -0.013 C HETATM 136 H1 UNK A 1 24.623 24.506 28.205 1.00 0.00 0.038 H HETATM 137 H2 UNK A 1 24.659 25.600 26.815 1.00 0.00 0.038 H HETATM 138 H3 UNK A 1 25.159 26.179 28.418 1.00 0.00 0.038 H ENDBRANCH 35 135 BRANCH 36 139 HETATM 139 C2 UNK A 1 29.979 24.132 23.181 1.00 20.00 -0.013 C HETATM 140 H24 UNK A 1 28.925 23.909 22.988 1.00 0.00 0.038 H HETATM 141 H25 UNK A 1 30.572 23.261 22.889 1.00 0.00 0.038 H HETATM 142 H26 UNK A 1 30.269 24.978 22.553 1.00 0.00 0.038 H ENDBRANCH 36 139 BRANCH 37 143 HETATM 143 C3 UNK A 1 31.854 27.566 29.670 1.00 20.00 -0.013 C HETATM 144 H35 UNK A 1 31.712 27.699 30.747 1.00 0.00 0.038 H HETATM 145 H36 UNK A 1 31.729 28.538 29.184 1.00 0.00 0.038 H HETATM 146 H37 UNK A 1 32.878 27.220 29.501 1.00 0.00 0.038 H ENDBRANCH 37 143 TORSDOF 7 ENDMDL MODEL 8 REMARK VINA RESULT: -9.3 3.348 11.024 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_1 and C64_38 REMARK 2 A between atoms: C2_3 and C65_39 REMARK 3 A between atoms: C3_5 and C66_40 REMARK 4 A between atoms: C61_35 and C67_41 REMARK 5 A between atoms: C62_36 and C68_42 REMARK 6 A between atoms: C63_37 and C69_43 REMARK 7 A between atoms: N27_54 and O09_64 ROOT HETATM 1 O UNK A 1 30.016 13.559 30.883 1.00 20.00 -0.176 OA HETATM 2 C29 UNK A 1 31.251 17.203 24.737 1.00 20.00 0.089 C HETATM 3 C30 UNK A 1 25.719 20.911 28.765 1.00 20.00 0.089 C HETATM 4 C31 UNK A 1 33.506 21.281 31.617 1.00 20.00 0.089 C HETATM 5 C32 UNK A 1 32.575 19.596 24.060 1.00 20.00 0.089 C HETATM 6 C33 UNK A 1 26.766 22.412 26.617 1.00 20.00 0.089 C HETATM 7 C34 UNK A 1 33.194 23.888 30.719 1.00 20.00 0.089 C HETATM 8 C35 UNK A 1 30.645 15.925 25.373 1.00 20.00 -0.036 C HETATM 9 C36 UNK A 1 25.358 19.878 29.862 1.00 20.00 -0.036 C HETATM 10 C37 UNK A 1 33.546 19.832 32.164 1.00 20.00 -0.036 C HETATM 11 C38 UNK A 1 33.383 20.923 24.055 1.00 20.00 -0.036 C HETATM 12 C39 UNK A 1 27.614 22.954 25.431 1.00 20.00 -0.036 C HETATM 13 C40 UNK A 1 32.811 25.304 30.207 1.00 20.00 -0.036 C HETATM 14 C41 UNK A 1 33.411 18.343 24.343 1.00 20.00 0.241 C HETATM 15 C42 UNK A 1 25.998 21.120 26.319 1.00 20.00 0.241 C HETATM 16 C43 UNK A 1 32.874 23.594 32.187 1.00 20.00 0.241 C HETATM 17 C44 UNK A 1 30.650 18.532 25.211 1.00 20.00 0.241 C HETATM 18 C45 UNK A 1 27.032 21.672 28.976 1.00 20.00 0.241 C HETATM 19 C46 UNK A 1 32.916 21.484 30.218 1.00 20.00 0.241 C HETATM 20 C49 UNK A 1 30.852 15.750 26.897 1.00 20.00 -0.046 C HETATM 21 C50 UNK A 1 26.297 18.656 29.977 1.00 20.00 -0.046 C HETATM 22 C51 UNK A 1 32.193 19.120 32.402 1.00 20.00 -0.046 C HETATM 23 C52 UNK A 1 33.896 21.340 25.453 1.00 20.00 -0.046 C HETATM 24 C53 UNK A 1 28.763 22.017 24.973 1.00 20.00 -0.046 C HETATM 25 C54 UNK A 1 31.291 25.557 30.061 1.00 20.00 -0.046 C HETATM 26 C55 UNK A 1 34.898 22.515 25.397 1.00 20.00 0.017 C HETATM 27 C56 UNK A 1 29.576 22.613 23.790 1.00 20.00 0.017 C HETATM 28 C57 UNK A 1 30.980 26.921 29.396 1.00 20.00 0.023 C HETATM 29 C58 UNK A 1 30.043 14.523 27.385 1.00 20.00 0.017 C HETATM 30 C59 UNK A 1 25.833 17.778 31.161 1.00 20.00 0.017 C HETATM 31 C60 UNK A 1 32.487 17.708 32.961 1.00 20.00 0.017 C HETATM 32 C61 UNK A 1 34.411 24.634 24.059 1.00 20.00 0.168 C HETATM 33 C62 UNK A 1 30.341 25.011 23.334 1.00 20.00 0.168 C HETATM 34 C63 UNK A 1 32.414 27.747 27.449 1.00 20.00 0.173 C HETATM 35 C64 UNK A 1 30.257 13.456 29.693 1.00 20.00 0.168 C HETATM 36 C65 UNK A 1 26.452 15.316 31.408 1.00 20.00 0.168 C HETATM 37 C66 UNK A 1 30.776 16.013 33.797 1.00 20.00 0.168 C HETATM 38 FE1 UNK A 1 32.170 25.743 25.398 1.00 20.00 0.000 Fe HETATM 39 FE2 UNK A 1 29.237 15.370 31.531 1.00 20.00 0.000 Fe HETATM 40 N18 UNK A 1 32.723 17.245 24.727 1.00 20.00 -0.346 N HETATM 41 N19 UNK A 1 25.595 20.404 27.390 1.00 20.00 -0.346 N HETATM 42 N20 UNK A 1 32.993 22.297 32.552 1.00 20.00 -0.346 N HETATM 43 N21 UNK A 1 31.358 19.640 24.894 1.00 20.00 -0.346 N HETATM 44 N22 UNK A 1 27.503 22.339 27.896 1.00 20.00 -0.346 N HETATM 45 N23 UNK A 1 32.758 22.775 29.847 1.00 20.00 -0.346 N HETATM 46 N25 UNK A 1 34.261 23.828 25.148 1.00 20.00 -0.269 N HETATM 47 N26 UNK A 1 30.286 23.883 24.099 1.00 20.00 -0.269 N HETATM 48 N27 UNK A 1 31.403 26.999 27.972 1.00 20.00 -0.240 N HETATM 49 N28 UNK A 1 29.872 14.460 28.852 1.00 20.00 -0.269 N HETATM 50 N29 UNK A 1 26.742 16.649 31.448 1.00 20.00 -0.269 N HETATM 51 N30 UNK A 1 31.380 16.740 32.810 1.00 20.00 -0.269 N HETATM 52 O03 UNK A 1 34.623 18.335 24.338 1.00 20.00 -0.271 OA HETATM 53 O04 UNK A 1 25.820 20.693 25.198 1.00 20.00 -0.271 OA HETATM 54 O05 UNK A 1 32.438 24.420 32.961 1.00 20.00 -0.271 OA HETATM 55 O06 UNK A 1 29.671 18.623 25.920 1.00 20.00 -0.271 OA HETATM 56 O07 UNK A 1 27.689 21.627 29.993 1.00 20.00 -0.271 OA HETATM 57 O08 UNK A 1 32.484 20.589 29.515 1.00 20.00 -0.271 OA HETATM 58 O10 UNK A 1 28.986 15.446 29.364 1.00 20.00 0.000 OA HETATM 59 O11 UNK A 1 27.958 17.040 32.068 1.00 20.00 0.000 OA HETATM 60 O12 UNK A 1 31.218 16.276 31.478 1.00 20.00 0.000 OA HETATM 61 O13 UNK A 1 33.761 25.662 24.010 1.00 20.00 -0.176 OA HETATM 62 O14 UNK A 1 30.931 25.986 23.762 1.00 20.00 -0.176 OA HETATM 63 O15 UNK A 1 32.806 27.491 26.319 1.00 20.00 -0.175 OA HETATM 64 O2 UNK A 1 27.335 14.519 31.663 1.00 20.00 -0.176 OA HETATM 65 O3 UNK A 1 29.906 15.213 33.493 1.00 20.00 -0.176 OA HETATM 66 O47 UNK A 1 33.657 24.410 26.298 1.00 20.00 0.000 OA HETATM 67 O48 UNK A 1 30.868 23.945 25.394 1.00 20.00 0.000 OA HETATM 68 H29 UNK A 1 30.963 17.163 23.681 1.00 0.00 0.087 H HETATM 69 H30 UNK A 1 24.961 21.696 28.851 1.00 0.00 0.087 H HETATM 70 H31 UNK A 1 34.560 21.545 31.474 1.00 0.00 0.087 H HETATM 71 H32 UNK A 1 32.227 19.441 23.033 1.00 0.00 0.087 H HETATM 72 H33 UNK A 1 25.969 23.145 26.783 1.00 0.00 0.087 H HETATM 73 H34 UNK A 1 34.289 23.858 30.700 1.00 0.00 0.087 H HETATM 74 2H35 UNK A 1 31.056 15.051 24.859 1.00 0.00 0.036 H HETATM 75 3H35 UNK A 1 29.573 15.928 25.161 1.00 0.00 0.036 H HETATM 76 2H36 UNK A 1 24.341 19.521 29.674 1.00 0.00 0.036 H HETATM 77 3H36 UNK A 1 25.329 20.395 30.824 1.00 0.00 0.036 H HETATM 78 2H37 UNK A 1 34.137 19.234 31.464 1.00 0.00 0.036 H HETATM 79 3H37 UNK A 1 34.104 19.847 33.104 1.00 0.00 0.036 H HETATM 80 2H38 UNK A 1 32.756 21.720 23.647 1.00 0.00 0.036 H HETATM 81 3H38 UNK A 1 34.229 20.813 23.370 1.00 0.00 0.036 H HETATM 82 2H39 UNK A 1 26.949 23.143 24.585 1.00 0.00 0.036 H HETATM 83 3H39 UNK A 1 28.024 23.923 25.724 1.00 0.00 0.036 H HETATM 84 2H40 UNK A 1 33.239 26.049 30.884 1.00 0.00 0.036 H HETATM 85 3H40 UNK A 1 33.298 25.448 29.241 1.00 0.00 0.036 H HETATM 86 2H49 UNK A 1 30.511 16.644 27.421 1.00 0.00 0.035 H HETATM 87 3H49 UNK A 1 31.912 15.615 27.126 1.00 0.00 0.035 H HETATM 88 2H50 UNK A 1 26.282 18.075 29.052 1.00 0.00 0.035 H HETATM 89 3H50 UNK A 1 27.322 18.989 30.149 1.00 0.00 0.035 H HETATM 90 2H51 UNK A 1 31.643 19.045 31.462 1.00 0.00 0.035 H HETATM 91 3H51 UNK A 1 31.576 19.683 33.106 1.00 0.00 0.035 H HETATM 92 2H52 UNK A 1 33.051 21.605 26.093 1.00 0.00 0.035 H HETATM 93 3H52 UNK A 1 34.396 20.491 25.922 1.00 0.00 0.035 H HETATM 94 2H53 UNK A 1 28.344 21.062 24.649 1.00 0.00 0.035 H HETATM 95 3H53 UNK A 1 29.425 21.795 25.813 1.00 0.00 0.035 H HETATM 96 2H54 UNK A 1 30.826 24.754 29.485 1.00 0.00 0.035 H HETATM 97 3H54 UNK A 1 30.835 25.541 31.054 1.00 0.00 0.035 H HETATM 98 2H55 UNK A 1 35.670 22.298 24.651 1.00 0.00 0.067 H HETATM 99 3H55 UNK A 1 35.409 22.568 26.364 1.00 0.00 0.067 H HETATM 100 2H56 UNK A 1 30.317 21.875 23.470 1.00 0.00 0.067 H HETATM 101 3H56 UNK A 1 28.888 22.761 22.951 1.00 0.00 0.067 H HETATM 102 2H57 UNK A 1 29.903 27.102 29.459 1.00 0.00 0.068 H HETATM 103 3H57 UNK A 1 31.465 27.707 29.982 1.00 0.00 0.068 H HETATM 104 2H58 UNK A 1 29.043 14.566 26.943 1.00 0.00 0.067 H HETATM 105 3H58 UNK A 1 30.514 13.613 27.003 1.00 0.00 0.067 H HETATM 106 2H59 UNK A 1 25.776 18.404 32.059 1.00 0.00 0.067 H HETATM 107 3H59 UNK A 1 24.819 17.420 30.962 1.00 0.00 0.067 H HETATM 108 2H60 UNK A 1 33.347 17.296 32.422 1.00 0.00 0.067 H HETATM 109 3H60 UNK A 1 32.795 17.802 34.006 1.00 0.00 0.067 H HETATM 110 H18 UNK A 1 33.232 16.387 24.887 1.00 0.00 0.163 HD HETATM 111 H19 UNK A 1 25.065 19.559 27.235 1.00 0.00 0.163 HD HETATM 112 H20 UNK A 1 32.774 22.026 33.500 1.00 0.00 0.163 HD HETATM 113 H21 UNK A 1 31.025 20.535 25.215 1.00 0.00 0.163 HD HETATM 114 H22 UNK A 1 28.332 22.899 28.008 1.00 0.00 0.163 HD HETATM 115 H23 UNK A 1 32.240 22.986 29.012 1.00 0.00 0.163 HD HETATM 116 H10 UNK A 1 28.225 15.324 28.742 1.00 0.00 0.000 HD HETATM 117 H11 UNK A 1 27.600 17.521 32.858 1.00 0.00 0.000 HD HETATM 118 H12 UNK A 1 32.147 15.990 31.287 1.00 0.00 0.000 HD HETATM 119 H47 UNK A 1 34.454 24.468 26.884 1.00 0.00 0.000 HD HETATM 120 H48 UNK A 1 30.083 23.695 25.939 1.00 0.00 0.000 HD ENDROOT BRANCH 32 121 HETATM 121 C67 UNK A 1 35.341 24.204 22.936 1.00 20.00 -0.013 C HETATM 122 1H67 UNK A 1 35.269 24.893 22.090 1.00 0.00 0.038 H HETATM 123 2H67 UNK A 1 36.381 24.200 23.276 1.00 0.00 0.038 H HETATM 124 3H67 UNK A 1 35.089 23.200 22.582 1.00 0.00 0.038 H ENDBRANCH 32 121 BRANCH 33 125 HETATM 125 C68 UNK A 1 29.733 25.001 21.941 1.00 20.00 -0.013 C HETATM 126 1H68 UNK A 1 28.776 25.530 21.945 1.00 0.00 0.038 H HETATM 127 2H68 UNK A 1 29.554 23.975 21.612 1.00 0.00 0.038 H HETATM 128 3H68 UNK A 1 30.388 25.493 21.217 1.00 0.00 0.038 H ENDBRANCH 33 125 BRANCH 34 129 HETATM 129 C69 UNK A 1 32.975 28.902 28.257 1.00 20.00 -0.013 C HETATM 130 1H69 UNK A 1 32.348 29.789 28.133 1.00 0.00 0.038 H HETATM 131 2H69 UNK A 1 33.995 29.147 27.949 1.00 0.00 0.038 H HETATM 132 3H69 UNK A 1 32.984 28.649 29.322 1.00 0.00 0.038 H ENDBRANCH 34 129 BRANCH 48 133 HETATM 133 O09 UNK A 1 30.540 26.380 27.025 1.00 20.00 -0.286 OA HETATM 134 H09 UNK A 1 30.785 26.893 26.206 1.00 0.00 0.244 HD ENDBRANCH 48 133 BRANCH 35 135 HETATM 135 C UNK A 1 31.040 12.279 29.138 1.00 20.00 -0.013 C HETATM 136 H1 UNK A 1 31.078 12.330 28.047 1.00 0.00 0.038 H HETATM 137 H2 UNK A 1 30.569 11.333 29.419 1.00 0.00 0.038 H HETATM 138 H3 UNK A 1 32.065 12.286 29.515 1.00 0.00 0.038 H ENDBRANCH 35 135 BRANCH 36 139 HETATM 139 C2 UNK A 1 25.089 14.870 30.907 1.00 20.00 -0.013 C HETATM 140 H24 UNK A 1 24.576 15.700 30.410 1.00 0.00 0.038 H HETATM 141 H25 UNK A 1 24.463 14.528 31.735 1.00 0.00 0.038 H HETATM 142 H26 UNK A 1 25.193 14.054 30.187 1.00 0.00 0.038 H ENDBRANCH 36 139 BRANCH 37 143 HETATM 143 C3 UNK A 1 31.138 16.286 35.246 1.00 20.00 -0.013 C HETATM 144 H35 UNK A 1 32.224 16.333 35.364 1.00 0.00 0.038 H HETATM 145 H36 UNK A 1 30.755 15.493 35.895 1.00 0.00 0.038 H HETATM 146 H37 UNK A 1 30.716 17.241 35.574 1.00 0.00 0.038 H ENDBRANCH 37 143 TORSDOF 7 ENDMDL MODEL 9 REMARK VINA RESULT: -9.3 10.305 14.498 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_1 and C64_38 REMARK 2 A between atoms: C2_3 and C65_39 REMARK 3 A between atoms: C3_5 and C66_40 REMARK 4 A between atoms: C61_35 and C67_41 REMARK 5 A between atoms: C62_36 and C68_42 REMARK 6 A between atoms: C63_37 and C69_43 REMARK 7 A between atoms: N27_54 and O09_64 ROOT HETATM 1 O UNK A 1 36.578 22.225 22.293 1.00 20.00 -0.176 OA HETATM 2 C29 UNK A 1 30.812 18.214 20.492 1.00 20.00 0.089 C HETATM 3 C30 UNK A 1 36.972 15.671 16.471 1.00 20.00 0.089 C HETATM 4 C31 UNK A 1 36.704 14.041 24.605 1.00 20.00 0.089 C HETATM 5 C32 UNK A 1 29.927 15.604 21.078 1.00 20.00 0.089 C HETATM 6 C33 UNK A 1 34.748 13.938 16.366 1.00 20.00 0.089 C HETATM 7 C34 UNK A 1 36.252 11.500 23.586 1.00 20.00 0.089 C HETATM 8 C35 UNK A 1 31.500 19.599 20.376 1.00 20.00 -0.036 C HETATM 9 C36 UNK A 1 38.017 16.789 16.721 1.00 20.00 -0.036 C HETATM 10 C37 UNK A 1 37.049 15.478 25.069 1.00 20.00 -0.036 C HETATM 11 C38 UNK A 1 29.750 14.157 21.613 1.00 20.00 -0.036 C HETATM 12 C39 UNK A 1 33.390 13.216 16.598 1.00 20.00 -0.036 C HETATM 13 C40 UNK A 1 36.065 10.156 22.829 1.00 20.00 -0.036 C HETATM 14 C41 UNK A 1 29.749 16.700 22.135 1.00 20.00 0.241 C HETATM 15 C42 UNK A 1 34.634 15.333 15.744 1.00 20.00 0.241 C HETATM 16 C43 UNK A 1 37.696 11.894 23.908 1.00 20.00 0.241 C HETATM 17 C44 UNK A 1 31.606 17.027 19.931 1.00 20.00 0.241 C HETATM 18 C45 UNK A 1 36.747 14.699 17.633 1.00 20.00 0.241 C HETATM 19 C46 UNK A 1 35.658 13.897 23.495 1.00 20.00 0.241 C HETATM 20 C49 UNK A 1 32.809 19.787 21.182 1.00 20.00 -0.046 C HETATM 21 C50 UNK A 1 37.648 17.830 17.801 1.00 20.00 -0.046 C HETATM 22 C51 UNK A 1 37.708 16.423 24.036 1.00 20.00 -0.046 C HETATM 23 C52 UNK A 1 30.886 13.704 22.561 1.00 20.00 -0.046 C HETATM 24 C53 UNK A 1 32.443 13.921 17.604 1.00 20.00 -0.046 C HETATM 25 C54 UNK A 1 36.528 10.169 21.351 1.00 20.00 -0.046 C HETATM 26 C55 UNK A 1 30.573 12.371 23.276 1.00 20.00 0.017 C HETATM 27 C56 UNK A 1 31.106 13.151 17.797 1.00 20.00 0.017 C HETATM 28 C57 UNK A 1 36.167 8.858 20.608 1.00 20.00 0.023 C HETATM 29 C58 UNK A 1 33.441 21.152 20.817 1.00 20.00 0.017 C HETATM 30 C59 UNK A 1 38.827 18.816 17.968 1.00 20.00 0.017 C HETATM 31 C60 UNK A 1 37.972 17.781 24.730 1.00 20.00 0.017 C HETATM 32 C61 UNK A 1 29.734 10.325 22.000 1.00 20.00 0.168 C HETATM 33 C62 UNK A 1 30.635 10.642 17.960 1.00 20.00 0.168 C HETATM 34 C63 UNK A 1 33.916 7.728 21.036 1.00 20.00 0.173 C HETATM 35 C64 UNK A 1 35.381 22.243 22.066 1.00 20.00 0.168 C HETATM 36 C65 UNK A 1 38.577 21.138 18.993 1.00 20.00 0.168 C HETATM 37 C66 UNK A 1 39.219 19.777 23.749 1.00 20.00 0.168 C HETATM 38 FE1 UNK A 1 31.920 9.673 20.315 1.00 20.00 0.000 Fe HETATM 39 FE2 UNK A 1 37.648 20.602 21.566 1.00 20.00 0.000 Fe HETATM 40 N18 UNK A 1 30.253 17.915 21.821 1.00 20.00 -0.346 N HETATM 41 N19 UNK A 1 35.702 16.145 15.899 1.00 20.00 -0.346 N HETATM 42 N20 UNK A 1 37.860 13.162 24.350 1.00 20.00 -0.346 N HETATM 43 N21 UNK A 1 31.158 15.803 20.288 1.00 20.00 -0.346 N HETATM 44 N22 UNK A 1 35.641 13.924 17.544 1.00 20.00 -0.346 N HETATM 45 N23 UNK A 1 35.503 12.642 23.017 1.00 20.00 -0.346 N HETATM 46 N25 UNK A 1 30.713 11.182 22.405 1.00 20.00 -0.269 N HETATM 47 N26 UNK A 1 31.249 11.789 18.374 1.00 20.00 -0.269 N HETATM 48 N27 UNK A 1 34.704 8.659 20.429 1.00 20.00 -0.240 N HETATM 49 N28 UNK A 1 34.851 21.294 21.240 1.00 20.00 -0.269 N HETATM 50 N29 UNK A 1 38.637 19.777 19.074 1.00 20.00 -0.269 N HETATM 51 N30 UNK A 1 38.155 18.922 23.808 1.00 20.00 -0.269 N HETATM 52 O03 UNK A 1 29.287 16.495 23.236 1.00 20.00 -0.271 OA HETATM 53 O04 UNK A 1 33.627 15.747 15.211 1.00 20.00 -0.271 OA HETATM 54 O05 UNK A 1 38.655 11.185 23.689 1.00 20.00 -0.271 OA HETATM 55 O06 UNK A 1 32.638 17.134 19.301 1.00 20.00 -0.271 OA HETATM 56 O07 UNK A 1 37.433 14.664 18.632 1.00 20.00 -0.271 OA HETATM 57 O08 UNK A 1 35.084 14.829 22.963 1.00 20.00 -0.271 OA HETATM 58 O10 UNK A 1 35.754 20.497 20.486 1.00 20.00 0.000 OA HETATM 59 O11 UNK A 1 38.789 19.200 20.363 1.00 20.00 0.000 OA HETATM 60 O12 UNK A 1 36.942 19.361 23.213 1.00 20.00 0.000 OA HETATM 61 O13 UNK A 1 30.035 9.426 21.236 1.00 20.00 -0.176 OA HETATM 62 O14 UNK A 1 30.903 9.595 18.518 1.00 20.00 -0.176 OA HETATM 63 O15 UNK A 1 32.701 7.872 20.992 1.00 20.00 -0.175 OA HETATM 64 O2 UNK A 1 38.401 21.776 20.013 1.00 20.00 -0.176 OA HETATM 65 O3 UNK A 1 39.188 20.706 22.958 1.00 20.00 -0.176 OA HETATM 66 O47 UNK A 1 32.057 10.754 22.215 1.00 20.00 0.000 OA HETATM 67 O48 UNK A 1 32.228 11.669 19.396 1.00 20.00 0.000 OA HETATM 68 H29 UNK A 1 29.944 18.268 19.826 1.00 0.00 0.087 H HETATM 69 H30 UNK A 1 37.415 15.034 15.697 1.00 0.00 0.087 H HETATM 70 H31 UNK A 1 36.202 13.592 25.469 1.00 0.00 0.087 H HETATM 71 H32 UNK A 1 29.097 15.783 20.386 1.00 0.00 0.087 H HETATM 72 H33 UNK A 1 35.273 13.362 15.597 1.00 0.00 0.087 H HETATM 73 H34 UNK A 1 35.819 11.336 24.579 1.00 0.00 0.087 H HETATM 74 2H35 UNK A 1 30.785 20.369 20.681 1.00 0.00 0.036 H HETATM 75 3H35 UNK A 1 31.709 19.777 19.318 1.00 0.00 0.036 H HETATM 76 2H36 UNK A 1 38.191 17.312 15.776 1.00 0.00 0.036 H HETATM 77 3H36 UNK A 1 38.965 16.318 16.991 1.00 0.00 0.036 H HETATM 78 2H37 UNK A 1 36.123 15.939 25.423 1.00 0.00 0.036 H HETATM 79 3H37 UNK A 1 37.707 15.398 25.939 1.00 0.00 0.036 H HETATM 80 2H38 UNK A 1 29.689 13.468 20.767 1.00 0.00 0.036 H HETATM 81 3H38 UNK A 1 28.789 14.093 22.134 1.00 0.00 0.036 H HETATM 82 2H39 UNK A 1 32.880 13.117 15.637 1.00 0.00 0.036 H HETATM 83 3H39 UNK A 1 33.601 12.200 16.941 1.00 0.00 0.036 H HETATM 84 2H40 UNK A 1 36.601 9.371 23.370 1.00 0.00 0.036 H HETATM 85 3H40 UNK A 1 35.006 9.896 22.875 1.00 0.00 0.036 H HETATM 86 2H49 UNK A 1 33.508 18.984 20.942 1.00 0.00 0.035 H HETATM 87 3H49 UNK A 1 32.607 19.742 22.255 1.00 0.00 0.035 H HETATM 88 2H50 UNK A 1 36.744 18.373 17.515 1.00 0.00 0.035 H HETATM 89 3H50 UNK A 1 37.453 17.329 18.750 1.00 0.00 0.035 H HETATM 90 2H51 UNK A 1 37.042 16.562 23.182 1.00 0.00 0.035 H HETATM 91 3H51 UNK A 1 38.645 16.001 23.664 1.00 0.00 0.035 H HETATM 92 2H52 UNK A 1 31.819 13.613 22.001 1.00 0.00 0.035 H HETATM 93 3H52 UNK A 1 31.045 14.468 23.323 1.00 0.00 0.035 H HETATM 94 2H53 UNK A 1 32.208 14.923 17.239 1.00 0.00 0.035 H HETATM 95 3H53 UNK A 1 32.946 14.052 18.566 1.00 0.00 0.035 H HETATM 96 2H54 UNK A 1 36.093 11.020 20.824 1.00 0.00 0.035 H HETATM 97 3H54 UNK A 1 37.613 10.298 21.324 1.00 0.00 0.035 H HETATM 98 2H55 UNK A 1 29.573 12.424 23.721 1.00 0.00 0.067 H HETATM 99 3H55 UNK A 1 31.276 12.262 24.108 1.00 0.00 0.067 H HETATM 100 2H56 UNK A 1 30.460 13.737 18.456 1.00 0.00 0.067 H HETATM 101 3H56 UNK A 1 30.607 13.098 16.824 1.00 0.00 0.067 H HETATM 102 2H57 UNK A 1 36.649 8.871 19.626 1.00 0.00 0.068 H HETATM 103 3H57 UNK A 1 36.602 8.019 21.161 1.00 0.00 0.068 H HETATM 104 2H58 UNK A 1 33.415 21.270 19.730 1.00 0.00 0.067 H HETATM 105 3H58 UNK A 1 32.822 21.952 21.232 1.00 0.00 0.067 H HETATM 106 2H59 UNK A 1 39.737 18.241 18.171 1.00 0.00 0.067 H HETATM 107 3H59 UNK A 1 38.989 19.339 17.022 1.00 0.00 0.067 H HETATM 108 2H60 UNK A 1 37.111 18.017 25.365 1.00 0.00 0.067 H HETATM 109 3H60 UNK A 1 38.829 17.670 25.401 1.00 0.00 0.067 H HETATM 110 H18 UNK A 1 30.124 18.675 22.473 1.00 0.00 0.163 HD HETATM 111 H19 UNK A 1 35.675 17.065 15.482 1.00 0.00 0.163 HD HETATM 112 H20 UNK A 1 38.788 13.500 24.559 1.00 0.00 0.163 HD HETATM 113 H21 UNK A 1 31.667 14.991 19.976 1.00 0.00 0.163 HD HETATM 114 H22 UNK A 1 35.488 13.232 18.258 1.00 0.00 0.163 HD HETATM 115 H23 UNK A 1 34.950 12.496 22.190 1.00 0.00 0.163 HD HETATM 116 H10 UNK A 1 35.455 20.729 19.571 1.00 0.00 0.000 HD HETATM 117 H11 UNK A 1 39.699 18.817 20.272 1.00 0.00 0.000 HD HETATM 118 H12 UNK A 1 36.389 19.474 24.026 1.00 0.00 0.000 HD HETATM 119 H47 UNK A 1 32.303 10.577 23.159 1.00 0.00 0.000 HD HETATM 120 H48 UNK A 1 33.001 12.072 18.931 1.00 0.00 0.000 HD ENDROOT BRANCH 32 121 HETATM 121 C67 UNK A 1 28.306 10.548 22.474 1.00 20.00 -0.013 C HETATM 122 1H67 UNK A 1 28.230 11.475 23.049 1.00 0.00 0.038 H HETATM 123 2H67 UNK A 1 27.625 10.627 21.622 1.00 0.00 0.038 H HETATM 124 3H67 UNK A 1 27.972 9.723 23.109 1.00 0.00 0.038 H ENDBRANCH 32 121 BRANCH 33 125 HETATM 125 C68 UNK A 1 29.580 10.712 16.869 1.00 20.00 -0.013 C HETATM 126 1H68 UNK A 1 30.058 10.743 15.885 1.00 0.00 0.038 H HETATM 127 2H68 UNK A 1 28.974 11.613 16.982 1.00 0.00 0.038 H HETATM 128 3H68 UNK A 1 28.921 9.840 16.895 1.00 0.00 0.038 H ENDBRANCH 33 125 BRANCH 34 129 HETATM 129 C69 UNK A 1 34.563 6.521 21.688 1.00 20.00 -0.013 C HETATM 130 1H69 UNK A 1 34.137 5.598 21.282 1.00 0.00 0.038 H HETATM 131 2H69 UNK A 1 34.418 6.526 22.772 1.00 0.00 0.038 H HETATM 132 3H69 UNK A 1 35.637 6.510 21.480 1.00 0.00 0.038 H ENDBRANCH 34 129 BRANCH 48 133 HETATM 133 O09 UNK A 1 34.096 9.386 19.369 1.00 20.00 -0.286 OA HETATM 134 H09 UNK A 1 33.664 8.639 18.870 1.00 0.00 0.244 HD ENDBRANCH 48 133 BRANCH 35 135 HETATM 135 C UNK A 1 34.459 23.246 22.737 1.00 20.00 -0.013 C HETATM 136 H1 UNK A 1 33.537 23.358 22.161 1.00 0.00 0.038 H HETATM 137 H2 UNK A 1 34.937 24.226 22.808 1.00 0.00 0.038 H HETATM 138 H3 UNK A 1 34.193 22.911 23.742 1.00 0.00 0.038 H ENDBRANCH 35 135 BRANCH 36 139 HETATM 139 C2 UNK A 1 38.585 21.798 17.625 1.00 20.00 -0.013 C HETATM 140 H24 UNK A 1 38.823 22.862 17.717 1.00 0.00 0.038 H HETATM 141 H25 UNK A 1 37.607 21.707 17.143 1.00 0.00 0.038 H HETATM 142 H26 UNK A 1 39.336 21.335 16.979 1.00 0.00 0.038 H ENDBRANCH 36 139 BRANCH 37 143 HETATM 143 C3 UNK A 1 40.444 19.494 24.600 1.00 20.00 -0.013 C HETATM 144 H35 UNK A 1 41.337 19.922 24.136 1.00 0.00 0.038 H HETATM 145 H36 UNK A 1 40.596 18.417 24.710 1.00 0.00 0.038 H HETATM 146 H37 UNK A 1 40.330 19.935 25.595 1.00 0.00 0.038 H ENDBRANCH 37 143 TORSDOF 7 ENDMDL