Dataset 4. ATOM 1 CA GLY A 52 -3.485 11.229 1.718 1.00 0.00 C ATOM 2 HA GLY A 52 -3.207 10.360 2.332 1.00 0.00 H ATOM 3 H GLY A 52 -3.990 11.893 2.294 1.00 0.00 H ATOM 4 H1 GLY A 52 -4.029 10.861 1.032 1.00 0.00 H ATOM 5 C GLY A 52 -2.207 11.811 1.120 1.00 0.00 C ATOM 6 O GLY A 52 -1.791 12.916 1.463 1.00 0.00 O ATOM 7 N SER A 53 -1.584 11.064 0.223 1.00 0.00 N ATOM 8 H SER A 53 -1.923 10.164 -0.050 1.00 0.00 H ATOM 9 CA SER A 53 -0.377 11.550 -0.389 1.00 0.00 C ATOM 10 HA SER A 53 0.310 11.894 0.398 1.00 0.00 H ATOM 11 CB SER A 53 0.266 10.420 -1.183 1.00 0.00 C ATOM 12 HB2 SER A 53 -0.553 9.746 -1.508 1.00 0.00 H ATOM 13 HB3 SER A 53 0.732 10.879 -2.080 1.00 0.00 H ATOM 14 OG SER A 53 1.222 9.699 -0.464 1.00 0.00 O ATOM 15 HG SER A 53 1.885 10.308 -0.162 1.00 0.00 H ATOM 16 C SER A 53 -0.667 12.685 -1.309 1.00 0.00 C ATOM 17 O SER A 53 0.217 13.471 -1.646 1.00 0.00 O ATOM 18 N PHE A 54 -1.926 12.798 -1.741 1.00 0.00 N ATOM 19 H PHE A 54 -2.635 12.164 -1.432 1.00 0.00 H ATOM 20 CA PHE A 54 -2.298 13.835 -2.662 1.00 0.00 C ATOM 21 HA PHE A 54 -2.873 14.546 -2.300 1.00 0.00 H ATOM 22 H PHE A 54 -1.387 14.329 -3.032 1.00 0.00 H ATOM 23 CB PHE A 54 -3.061 13.215 -3.825 1.00 0.00 C ATOM 24 HB2 PHE A 54 -3.337 13.932 -4.626 1.00 0.00 H ATOM 25 HB3 PHE A 54 -3.990 12.664 -3.569 1.00 0.00 H ATOM 26 CG PHE A 54 -2.070 12.242 -4.380 1.00 0.00 C ATOM 27 CD1 PHE A 54 -2.456 10.916 -4.213 1.00 0.00 C ATOM 28 HD1 PHE A 54 -3.404 10.686 -3.715 1.00 0.00 H ATOM 29 CE1 PHE A 54 -1.644 9.885 -4.675 1.00 0.00 C ATOM 30 HE1 PHE A 54 -1.953 8.843 -4.541 1.00 0.00 H ATOM 31 CZ PHE A 54 -0.440 10.177 -5.307 1.00 0.00 C ATOM 32 HZ PHE A 54 0.198 9.365 -5.671 1.00 0.00 H ATOM 33 CE2 PHE A 54 -0.048 11.501 -5.478 1.00 0.00 C ATOM 34 HE2 PHE A 54 0.900 11.731 -5.976 1.00 0.00 H ATOM 35 CD2 PHE A 54 -0.862 12.536 -5.015 1.00 0.00 C ATOM 36 HD2 PHE A 54 -0.553 13.578 -5.149 1.00 0.00 H ATOM 37 CB LYS A 72 -11.827 15.004 -2.408 1.00 0.00 C ATOM 38 H LYS A 72 -11.848 15.828 -1.815 1.00 0.00 H ATOM 39 HB2 LYS A 72 -12.293 14.177 -1.832 1.00 0.00 H ATOM 40 HB3 LYS A 72 -12.438 15.232 -3.305 1.00 0.00 H ATOM 41 CG LYS A 72 -10.437 14.575 -2.852 1.00 0.00 C ATOM 42 HG2 LYS A 72 -10.359 14.970 -3.886 1.00 0.00 H ATOM 43 HG3 LYS A 72 -9.761 15.141 -2.178 1.00 0.00 H ATOM 44 CD LYS A 72 -10.026 13.112 -2.850 1.00 0.00 C ATOM 45 HD2 LYS A 72 -10.366 12.680 -1.886 1.00 0.00 H ATOM 46 HD3 LYS A 72 -10.557 12.623 -3.693 1.00 0.00 H ATOM 47 CE LYS A 72 -8.526 12.870 -3.001 1.00 0.00 C ATOM 48 HE2 LYS A 72 -8.164 13.481 -3.854 1.00 0.00 H ATOM 49 HE3 LYS A 72 -8.029 13.198 -2.064 1.00 0.00 H ATOM 50 NZ LYS A 72 -8.195 11.456 -3.250 1.00 0.00 N ATOM 51 HZ1 LYS A 72 -8.511 10.907 -2.476 1.00 0.00 H ATOM 52 HZ2 LYS A 72 -7.205 11.366 -3.350 1.00 0.00 H ATOM 53 HZ3 LYS A 72 -8.652 11.158 -4.088 1.00 0.00 H ATOM 54 CA ASP A 166 -5.478 1.064 -4.671 1.00 0.00 C ATOM 55 HA ASP A 166 -5.667 0.700 -5.641 1.00 0.00 H ATOM 56 H ASP A 166 -4.515 0.664 -4.320 1.00 0.00 H ATOM 57 CB ASP A 166 -5.424 2.585 -4.714 1.00 0.00 C ATOM 58 HB1 ASP A 166 -6.436 3.014 -4.554 1.00 0.00 H ATOM 59 HB2 ASP A 166 -5.083 2.955 -5.705 1.00 0.00 H ATOM 60 CG ASP A 166 -4.633 3.239 -3.572 1.00 0.00 C ATOM 61 OD1 ASP A 166 -4.034 2.508 -2.675 1.00 0.00 O ATOM 62 OD2 ASP A 166 -4.728 4.568 -3.438 1.00 0.00 O ATOM 63 C ASP A 166 -6.580 0.631 -3.705 1.00 0.00 C ATOM 64 O ASP A 166 -7.444 1.423 -3.330 1.00 0.00 O ATOM 65 N ALA A 167 -6.282 -0.744 -3.462 1.00 0.00 N ATOM 66 H ALA A 167 -5.576 -1.243 -3.965 1.00 0.00 H ATOM 67 CA ALA A 167 -7.033 -1.459 -2.439 1.00 0.00 C ATOM 68 HA ALA A 167 -7.960 -0.908 -2.224 1.00 0.00 H ATOM 69 CB ALA A 167 -7.365 -2.854 -2.952 1.00 0.00 C ATOM 70 HB1 ALA A 167 -6.456 -3.451 -3.115 1.00 0.00 H ATOM 71 HB2 ALA A 167 -7.976 -3.385 -2.207 1.00 0.00 H ATOM 72 HB3 ALA A 167 -7.884 -2.777 -3.919 1.00 0.00 H ATOM 73 C ALA A 167 -6.230 -1.585 -1.160 1.00 0.00 C ATOM 74 O ALA A 167 -5.147 -2.169 -1.144 1.00 0.00 O ATOM 75 N LYS A 168 -6.821 -1.014 -0.127 1.00 0.00 N ATOM 76 H LYS A 168 -7.728 -0.522 -0.226 1.00 0.00 H ATOM 77 CA LYS A 168 -6.268 -0.930 1.190 1.00 0.00 C ATOM 78 HA LYS A 168 -5.885 -1.939 1.437 1.00 0.00 H ATOM 79 CB LYS A 168 -5.015 0.004 1.253 1.00 0.00 C ATOM 80 HB2 LYS A 168 -4.551 -0.063 2.256 1.00 0.00 H ATOM 81 HB3 LYS A 168 -4.288 -0.429 0.543 1.00 0.00 H ATOM 82 CG LYS A 168 -5.275 1.471 0.899 1.00 0.00 C ATOM 83 HG2 LYS A 168 -5.873 1.531 -0.030 1.00 0.00 H ATOM 84 HG3 LYS A 168 -5.875 1.960 1.691 1.00 0.00 H ATOM 85 CD LYS A 168 -3.970 2.262 0.667 1.00 0.00 C ATOM 86 HD2 LYS A 168 -3.226 2.029 1.453 1.00 0.00 H ATOM 87 HD3 LYS A 168 -3.551 1.960 -0.310 1.00 0.00 H ATOM 88 CE LYS A 168 -4.250 3.767 0.654 1.00 0.00 C ATOM 89 HE2 LYS A 168 -5.225 3.973 0.185 1.00 0.00 H ATOM 90 HE3 LYS A 168 -4.259 4.200 1.666 1.00 0.00 H ATOM 91 NZ LYS A 168 -3.240 4.563 -0.134 1.00 0.00 N ATOM 92 HZ1 LYS A 168 -2.323 4.612 0.366 1.00 0.00 H ATOM 93 HZ2 LYS A 168 -3.628 5.566 -0.245 1.00 0.00 H ATOM 94 HZ3 LYS A 168 -3.108 4.184 -1.109 1.00 0.00 H ATOM 95 C LYS A 168 -7.407 -0.508 2.084 1.00 0.00 C ATOM 96 O LYS A 168 -8.377 0.099 1.633 1.00 0.00 O ATOM 97 N PRO A 169 -7.256 -0.847 3.352 1.00 0.00 N ATOM 98 CD PRO A 169 -6.293 -1.731 3.801 1.00 0.00 C ATOM 99 HD2 PRO A 169 -5.250 -1.385 3.647 1.00 0.00 H ATOM 100 HD3 PRO A 169 -6.604 -2.243 2.866 1.00 0.00 H ATOM 101 CG PRO A 169 -6.765 -2.226 5.164 1.00 0.00 C ATOM 102 HG2 PRO A 169 -5.914 -2.326 5.869 1.00 0.00 H ATOM 103 HG3 PRO A 169 -7.256 -3.218 5.080 1.00 0.00 H ATOM 104 CB PRO A 169 -7.760 -1.196 5.689 1.00 0.00 C ATOM 105 HB2 PRO A 169 -7.281 -0.459 6.367 1.00 0.00 H ATOM 106 HB3 PRO A 169 -8.585 -1.667 6.263 1.00 0.00 H ATOM 107 CA PRO A 169 -8.231 -0.573 4.382 1.00 0.00 C ATOM 108 HA PRO A 169 -9.197 -1.008 4.086 1.00 0.00 H ATOM 109 C PRO A 169 -8.448 0.918 4.628 1.00 0.00 C ATOM 110 O PRO A 169 -9.501 1.336 5.107 1.00 0.00 O ATOM 111 N ALA A 170 -7.417 1.724 4.286 1.00 0.00 N ATOM 112 H ALA A 170 -6.597 1.292 3.910 1.00 0.00 H ATOM 113 CA ALA A 170 -7.426 3.179 4.431 1.00 0.00 C ATOM 114 HA ALA A 170 -7.772 3.436 5.443 1.00 0.00 H ATOM 115 CB ALA A 170 -6.014 3.708 4.214 1.00 0.00 C ATOM 116 HB1 ALA A 170 -5.655 3.493 3.197 1.00 0.00 H ATOM 117 HB2 ALA A 170 -6.006 4.800 4.341 1.00 0.00 H ATOM 118 HB3 ALA A 170 -5.324 3.215 4.916 1.00 0.00 H ATOM 119 C ALA A 170 -8.366 3.780 3.397 1.00 0.00 C ATOM 120 O ALA A 170 -8.885 4.881 3.574 1.00 0.00 O ATOM 121 N ASN A 171 -8.558 3.010 2.318 1.00 0.00 N ATOM 122 H ASN A 171 -8.096 2.124 2.283 1.00 0.00 H ATOM 123 CA ASN A 171 -9.405 3.393 1.190 1.00 0.00 C ATOM 124 HA ASN A 171 -9.508 4.488 1.175 1.00 0.00 H ATOM 125 H ASN A 171 -10.333 2.985 1.253 1.00 0.00 H ATOM 126 CB ASN A 171 -8.756 2.914 -0.102 1.00 0.00 C ATOM 127 HB2 ASN A 171 -9.535 2.731 -0.873 1.00 0.00 H ATOM 128 HB3 ASN A 171 -8.213 1.954 0.034 1.00 0.00 H ATOM 129 CG ASN A 171 -7.776 3.938 -0.653 1.00 0.00 C ATOM 130 OD1 ASN A 171 -7.520 4.969 -0.044 1.00 0.00 O ATOM 131 ND2 ASN A 171 -7.136 3.714 -1.894 1.00 0.00 N ATOM 132 H21 ASN A 171 -6.313 4.252 -2.052 1.00 0.00 H ATOM 133 H22 ASN A 171 -7.020 2.757 -2.146 1.00 0.00 H ATOM 134 CA ASP A 184 -10.084 6.904 -3.462 1.00 0.00 C ATOM 135 HA ASP A 184 -9.855 7.959 -3.673 1.00 0.00 H ATOM 136 H ASP A 184 -11.000 6.848 -2.973 1.00 0.00 H ATOM 137 CB ASP A 184 -9.006 6.307 -2.566 1.00 0.00 C ATOM 138 HB1 ASP A 184 -8.761 5.237 -2.735 1.00 0.00 H ATOM 139 HB2 ASP A 184 -9.121 6.430 -1.468 1.00 0.00 H ATOM 140 CG ASP A 184 -7.815 7.137 -3.009 1.00 0.00 C ATOM 141 OD1 ASP A 184 -7.810 7.761 -4.057 1.00 0.00 O ATOM 142 OD2 ASP A 184 -6.840 7.168 -2.276 1.00 0.00 O ATOM 143 C ASP A 184 -9.986 6.179 -4.781 1.00 0.00 C ATOM 144 O ASP A 184 -9.573 5.022 -4.841 1.00 0.00 O ATOM 145 N ALA A 185 -10.384 6.913 -5.825 1.00 0.00 N ATOM 146 H ALA A 185 -10.728 7.835 -5.649 1.00 0.00 H ATOM 147 CA ALA A 185 -10.344 6.445 -7.201 1.00 0.00 C ATOM 148 HA ALA A 185 -10.204 5.354 -7.204 1.00 0.00 H ATOM 149 CB ALA A 185 -11.657 6.802 -7.884 1.00 0.00 C ATOM 150 HB1 ALA A 185 -11.799 7.891 -7.943 1.00 0.00 H ATOM 151 HB2 ALA A 185 -11.653 6.417 -8.915 1.00 0.00 H ATOM 152 HB3 ALA A 185 -12.498 6.393 -7.304 1.00 0.00 H ATOM 153 C ALA A 185 -9.177 7.110 -7.964 1.00 0.00 C ATOM 154 O ALA A 185 -9.135 7.102 -9.193 1.00 0.00 O ATOM 155 N GLY A 186 -8.260 7.669 -7.169 1.00 0.00 N ATOM 156 H GLY A 186 -8.407 7.587 -6.183 1.00 0.00 H ATOM 157 CA GLY A 186 -7.087 8.374 -7.628 1.00 0.00 C ATOM 158 HA GLY A 186 -6.531 7.856 -8.289 1.00 0.00 H ATOM 159 H GLY A 186 -6.504 8.581 -6.843 1.00 0.00 H ATOM 160 H1 GLY A 186 -7.399 9.307 -8.120 1.00 0.00 H ATOM 161 CA ALA P 18 -1.974 4.803 7.852 1.00 0.00 C ATOM 162 HA ALA P 18 -2.576 3.901 7.667 1.00 0.00 H ATOM 163 H1 ALA P 18 -1.545 4.736 8.798 1.00 0.00 H ATOM 164 CB ALA P 18 -2.861 6.040 7.796 1.00 0.00 C ATOM 165 HB1 ALA P 18 -2.274 6.963 7.914 1.00 0.00 H ATOM 166 HB2 ALA P 18 -3.360 6.092 6.817 1.00 0.00 H ATOM 167 HB3 ALA P 18 -3.589 6.008 8.620 1.00 0.00 H ATOM 168 C ALA P 18 -0.915 4.913 6.777 1.00 0.00 C ATOM 169 O ALA P 18 0.034 5.686 6.897 1.00 0.00 O ATOM 170 N ALA P 19 -1.081 4.131 5.717 1.00 0.00 N ATOM 171 H ALA P 19 -1.875 3.526 5.653 1.00 0.00 H ATOM 172 CA ALA P 19 -0.131 4.126 4.630 1.00 0.00 C ATOM 173 HA ALA P 19 0.822 4.544 4.985 1.00 0.00 H ATOM 174 CB ALA P 19 0.075 2.693 4.158 1.00 0.00 C ATOM 175 HB1 ALA P 19 -0.837 2.285 3.697 1.00 0.00 H ATOM 176 HB2 ALA P 19 0.867 2.666 3.396 1.00 0.00 H ATOM 177 HB3 ALA P 19 0.320 2.053 5.019 1.00 0.00 H ATOM 178 C ALA P 19 -0.571 4.951 3.416 1.00 0.00 C ATOM 179 O ALA P 19 -1.654 4.749 2.870 1.00 0.00 O ATOM 180 N ALA P 20 0.278 5.891 2.989 1.00 0.00 N ATOM 181 H ALA P 20 1.144 6.013 3.475 1.00 0.00 H ATOM 182 CA ALA P 20 0.003 6.753 1.843 1.00 0.00 C ATOM 183 HA ALA P 20 -1.064 7.022 1.845 1.00 0.00 H ATOM 184 CB ALA P 20 0.856 8.010 1.952 1.00 0.00 C ATOM 185 HB1 ALA P 20 1.929 7.777 1.883 1.00 0.00 H ATOM 186 HB2 ALA P 20 0.616 8.692 1.123 1.00 0.00 H ATOM 187 HB3 ALA P 20 0.687 8.486 2.929 1.00 0.00 H ATOM 188 C ALA P 20 0.325 6.061 0.542 1.00 0.00 C ATOM 189 O ALA P 20 1.088 5.097 0.507 1.00 0.00 O ATOM 190 N SER P 21 -0.259 6.551 -0.547 1.00 0.00 N ATOM 191 H SER P 21 -0.869 7.341 -0.492 1.00 0.00 H ATOM 192 CA SER P 21 -0.030 5.958 -1.838 1.00 0.00 C ATOM 193 HA SER P 21 -0.097 4.864 -1.746 1.00 0.00 H ATOM 194 CB SER P 21 -1.088 6.463 -2.810 1.00 0.00 C ATOM 195 HB1 SER P 21 -1.281 7.538 -2.653 1.00 0.00 H ATOM 196 HB2 SER P 21 -0.749 6.310 -3.857 1.00 0.00 H ATOM 197 OG SER P 21 -2.288 5.679 -2.549 1.00 0.00 O ATOM 198 HG SER P 21 -3.090 6.191 -2.863 1.00 0.00 H ATOM 199 C SER P 21 1.354 6.368 -2.300 1.00 0.00 C ATOM 200 O SER P 21 1.915 7.355 -1.827 1.00 0.00 O ATOM 201 N ILE P 22 1.934 5.611 -3.240 1.00 0.00 N ATOM 202 H ILE P 22 1.447 4.810 -3.587 1.00 0.00 H ATOM 203 H1 ILE P 22 2.930 5.833 -3.651 1.00 0.00 H HETATM 204 C1* ATP X 381 -11.012 9.957 4.085 1.00 0.00 C HETATM 205 C2* ATP X 381 -10.440 8.606 4.401 1.00 0.00 C HETATM 206 O2* ATP X 381 -10.058 8.562 5.764 1.00 0.00 O HETATM 207 C3* ATP X 381 -9.278 8.498 3.395 1.00 0.00 C HETATM 208 O3* ATP X 381 -8.295 7.533 3.717 1.00 0.00 O HETATM 209 C4* ATP X 381 -8.762 9.922 3.406 1.00 0.00 C HETATM 210 O1* ATP X 381 -9.997 10.681 3.386 1.00 0.00 O HETATM 211 C5* ATP X 381 -7.908 10.373 2.227 1.00 0.00 C HETATM 212 O5* ATP X 381 -8.667 10.591 1.011 1.00 0.00 O HETATM 213 PA ATP X 381 -8.032 9.868 -0.260 1.00 0.00 P HETATM 214 O3A ATP X 381 -6.758 10.795 -0.567 1.00 0.00 O HETATM 215 O1A ATP X 381 -8.900 9.880 -1.430 1.00 0.00 O HETATM 216 O2A ATP X 381 -7.574 8.514 0.144 1.00 0.00 O HETATM 217 PB ATP X 381 -5.529 10.520 -1.490 1.00 0.00 P HETATM 218 O3B ATP X 381 -4.804 9.363 -0.681 1.00 0.00 O HETATM 219 O1B ATP X 381 -6.071 9.920 -2.700 1.00 0.00 O HETATM 220 O2B ATP X 381 -4.682 11.737 -1.637 1.00 0.00 O HETATM 221 PG ATP X 381 -3.823 8.094 -1.086 1.00 0.00 P HETATM 222 O1G ATP X 381 -2.465 8.404 -0.560 1.00 0.00 O HETATM 223 O2G ATP X 381 -3.939 7.943 -2.607 1.00 0.00 O HETATM 224 O3G ATP X 381 -4.555 6.926 -0.350 1.00 0.00 O HETATM 225 HC1 ATP X 381 -11.219 10.526 4.992 1.00 0.00 H HETATM 226 H ATP X 381 -11.912 9.932 3.453 1.00 0.00 H HETATM 227 HC2 ATP X 381 -11.187 7.838 4.200 1.00 0.00 H HETATM 228 HC3 ATP X 381 -9.668 8.215 2.417 1.00 0.00 H HETATM 229 HO2 ATP X 381 -9.680 7.728 6.053 1.00 0.00 H HETATM 230 HO3 ATP X 381 -7.570 7.857 4.257 1.00 0.00 H HETATM 231 HC4 ATP X 381 -8.228 10.108 4.338 1.00 0.00 H HETATM 232 HC5 ATP X 381 -7.156 9.613 2.010 1.00 0.00 H HETATM 233 HC5 ATP X 381 -7.413 11.312 2.474 1.00 0.00 H HETATM 234 MG2 ATP X 381 -5.610 8.170 -3.667 1.00 0.00 M HETATM 235 MG3 ATP X 381 -6.575 6.845 -0.215 1.00 0.00 M HETATM 236 O HOH X 447 -4.716 9.012 -5.391 1.00 0.00 O HETATM 237 H1 HOH X 447 -4.382 8.150 -5.766 1.00 0.00 H HETATM 238 H2 HOH X 447 -3.945 9.647 -5.320 1.00 0.00 H HETATM 239 O HOH X 477 -5.369 6.452 -4.885 1.00 0.00 O HETATM 240 H1 HOH X 477 -6.182 6.225 -5.401 1.00 0.00 H HETATM 241 H2 HOH X 477 -5.097 5.547 -4.322 1.00 0.00 H HETATM 242 O HOH X 635 -6.219 6.766 1.876 1.00 0.00 O HETATM 243 H1 HOH X 635 -5.451 7.378 2.014 1.00 0.00 H HETATM 244 H2 HOH X 635 -6.993 7.030 2.472 1.00 0.00 H