from __future__ import absolute_import, division, print_function import time import mmtbx.refinement.real_space.fit_residues import mmtbx.refinement.real_space pdb_str_answer_1="""\n CRYST1 41.392 28.519 38.664 90.00 90.00 90.00 P 1 ATOM 1 N TRP A 2 29.941 24.684 29.674 1.00 20.00 N ATOM 2 CA TRP A 2 28.492 24.830 29.738 1.00 20.00 C ATOM 3 C TRP A 2 28.020 25.942 28.807 1.00 20.00 C ATOM 4 O TRP A 2 27.970 27.109 29.195 1.00 20.00 O ATOM 5 CB TRP A 2 28.046 25.121 31.172 1.00 20.00 C ATOM 6 CG TRP A 2 28.260 23.972 32.110 1.00 20.00 C ATOM 7 CD1 TRP A 2 29.313 23.792 32.959 1.00 20.00 C ATOM 8 CD2 TRP A 2 27.400 22.841 32.294 1.00 20.00 C ATOM 9 NE1 TRP A 2 29.162 22.621 33.660 1.00 20.00 N ATOM 10 CE2 TRP A 2 27.995 22.018 33.270 1.00 20.00 C ATOM 11 CE3 TRP A 2 26.184 22.446 31.728 1.00 20.00 C ATOM 12 CZ2 TRP A 2 27.416 20.823 33.692 1.00 20.00 C ATOM 13 CZ3 TRP A 2 25.611 21.259 32.149 1.00 20.00 C ATOM 14 CH2 TRP A 2 26.227 20.462 33.121 1.00 20.00 C ATOM 15 HA TRP A 2 28.024 23.899 29.419 1.00 20.00 H ATOM 16 HB2 TRP A 2 28.612 25.972 31.552 1.00 20.00 H ATOM 17 HB3 TRP A 2 26.981 25.355 31.170 1.00 20.00 H ATOM 18 HD1 TRP A 2 30.145 24.473 33.064 1.00 20.00 H ATOM 19 HE1 TRP A 2 29.813 22.258 34.357 1.00 20.00 H ATOM 20 HE3 TRP A 2 25.702 23.054 30.977 1.00 20.00 H ATOM 21 HZ2 TRP A 2 27.889 20.206 34.442 1.00 20.00 H ATOM 22 HZ3 TRP A 2 24.672 20.941 31.720 1.00 20.00 H ATOM 23 HH2 TRP A 2 25.753 19.541 33.427 1.00 20.00 H ATOM 24 N ILE A 3 27.674 25.570 27.579 1.00 20.00 N ATOM 25 CA ILE A 3 27.205 26.516 26.579 1.00 20.00 C ATOM 26 C ILE A 3 25.724 26.260 26.313 1.00 20.00 C ATOM 27 O ILE A 3 25.144 25.277 26.774 1.00 20.00 O ATOM 28 CB ILE A 3 28.028 26.434 25.277 1.00 20.00 C ATOM 29 CG1 ILE A 3 27.986 25.016 24.703 1.00 20.00 C ATOM 30 CG2 ILE A 3 29.465 26.862 25.533 1.00 20.00 C ATOM 31 CD1 ILE A 3 28.591 24.900 23.320 1.00 20.00 C ATOM 32 H ILE A 3 27.708 24.606 27.246 1.00 20.00 H ATOM 33 HA ILE A 3 27.304 27.528 26.971 1.00 20.00 H ATOM 34 HB ILE A 3 27.589 27.115 24.548 1.00 20.00 H ATOM 35 HG12 ILE A 3 28.542 24.352 25.365 1.00 20.00 H ATOM 36 HG13 ILE A 3 26.949 24.686 24.636 1.00 20.00 H ATOM 37 HG21 ILE A 3 29.996 26.912 24.582 1.00 20.00 H ATOM 38 HG22 ILE A 3 29.462 27.843 26.008 1.00 20.00 H ATOM 39 HG23 ILE A 3 29.940 26.133 26.188 1.00 20.00 H ATOM 40 HD11 ILE A 3 28.431 23.888 22.947 1.00 20.00 H ATOM 41 HD12 ILE A 3 28.107 25.620 22.660 1.00 20.00 H ATOM 42 HD13 ILE A 3 29.659 25.109 23.380 1.00 20.00 H ATOM 43 N SER A 4 25.113 27.166 25.555 1.00 20.00 N ATOM 44 CA SER A 4 23.704 27.047 25.222 1.00 20.00 C ATOM 45 C SER A 4 23.503 26.043 24.090 1.00 20.00 C ATOM 46 O SER A 4 24.433 25.694 23.357 1.00 20.00 O ATOM 47 CB SER A 4 23.130 28.407 24.823 1.00 20.00 C ATOM 48 OG SER A 4 23.712 28.872 23.618 1.00 20.00 O ATOM 49 H SER A 4 25.567 27.989 25.160 1.00 20.00 H ATOM 50 HA SER A 4 23.158 26.689 26.095 1.00 20.00 H ATOM 51 HB2 SER A 4 22.053 28.309 24.682 1.00 20.00 H ATOM 52 HB3 SER A 4 23.337 29.125 25.617 1.00 20.00 H ATOM 53 HG SER A 4 23.333 29.743 23.378 1.00 20.00 H ATOM 54 N LYS A 5 22.264 25.579 23.955 1.00 20.00 N ATOM 55 CA LYS A 5 21.908 24.615 22.925 1.00 20.00 C ATOM 56 C LYS A 5 21.557 25.335 21.630 1.00 20.00 C ATOM 57 O LYS A 5 20.907 26.384 21.643 1.00 20.00 O ATOM 58 CB LYS A 5 20.730 23.752 23.378 1.00 20.00 C ATOM 59 CG LYS A 5 21.056 22.819 24.533 1.00 20.00 C ATOM 60 CD LYS A 5 19.855 21.970 24.919 1.00 20.00 C ATOM 61 CE LYS A 5 20.175 21.054 26.089 1.00 20.00 C ATOM 62 NZ LYS A 5 19.004 20.225 26.486 1.00 20.00 N ATOM 63 H LYS A 5 21.482 25.854 24.549 1.00 20.00 H ATOM 64 HA LYS A 5 22.759 23.960 22.733 1.00 20.00 H ATOM 65 HB2 LYS A 5 19.919 24.406 23.699 1.00 20.00 H ATOM 66 HB3 LYS A 5 20.400 23.140 22.539 1.00 20.00 H ATOM 67 HG2 LYS A 5 21.865 22.151 24.238 1.00 20.00 H ATOM 68 HG3 LYS A 5 21.350 23.409 25.401 1.00 20.00 H ATOM 69 HD2 LYS A 5 19.032 22.623 25.211 1.00 20.00 H ATOM 70 HD3 LYS A 5 19.564 21.352 24.070 1.00 20.00 H ATOM 71 HE2 LYS A 5 20.986 20.383 25.806 1.00 20.00 H ATOM 72 HE3 LYS A 5 20.469 21.659 26.947 1.00 20.00 H ATOM 73 HZ1 LYS A 5 19.258 19.611 27.286 1.00 20.00 H ATOM 74 HZ2 LYS A 5 18.213 20.839 26.769 1.00 20.00 H ATOM 75 HZ3 LYS A 5 18.702 19.631 25.688 1.00 20.00 H ATOM 76 N GLY A 6 21.990 24.766 20.516 1.00 20.00 N ATOM 77 CA GLY A 6 21.723 25.351 19.220 1.00 20.00 C ATOM 78 C GLY A 6 22.652 24.781 18.170 1.00 20.00 C ATOM 79 O GLY A 6 23.528 23.964 18.453 1.00 20.00 O ATOM 80 H GLY A 6 22.529 23.900 20.482 1.00 20.00 H ATOM 81 HA2 GLY A 6 20.693 25.144 18.927 1.00 20.00 H ATOM 82 HA3 GLY A 6 21.865 26.431 19.266 1.00 20.00 H ATOM 83 N CYS A 7 22.436 25.239 16.940 1.00 20.00 N ATOM 84 CA CYS A 7 23.239 24.795 15.814 1.00 20.00 C ATOM 85 C CYS A 7 24.608 25.471 15.834 1.00 20.00 C ATOM 86 O CYS A 7 24.859 26.415 16.588 1.00 20.00 O ATOM 87 CB CYS A 7 22.520 25.089 14.498 1.00 20.00 C ATOM 88 SG CYS A 7 20.985 24.162 14.267 1.00 20.00 S ATOM 89 H CYS A 7 21.713 25.916 16.696 1.00 20.00 H ATOM 90 HA CYS A 7 23.390 23.718 15.885 1.00 20.00 H ATOM 91 HB2 CYS A 7 22.275 26.151 14.463 1.00 20.00 H ATOM 92 HB3 CYS A 7 23.186 24.839 13.672 1.00 20.00 H ATOM 93 HG CYS A 7 20.462 24.488 13.122 1.00 20.00 H ATOM 94 N GLY A 8 25.501 24.973 14.988 1.00 20.00 N ATOM 95 CA GLY A 8 26.842 25.520 14.903 1.00 20.00 C ATOM 96 C GLY A 8 27.774 24.534 14.219 1.00 20.00 C ATOM 97 O GLY A 8 27.338 23.669 13.463 1.00 20.00 O ATOM 98 H GLY A 8 25.325 24.194 14.354 1.00 20.00 H ATOM 99 HA2 GLY A 8 26.828 26.447 14.330 1.00 20.00 H ATOM 100 HA3 GLY A 8 27.221 25.728 15.903 1.00 20.00 H ATOM 101 N TYR A 9 29.064 24.694 14.508 1.00 20.00 N ATOM 102 CA TYR A 9 30.099 23.839 13.943 1.00 20.00 C ATOM 103 C TYR A 9 31.151 23.568 15.006 1.00 20.00 C ATOM 104 O TYR A 9 31.586 24.491 15.701 1.00 20.00 O ATOM 105 CB TYR A 9 30.744 24.487 12.712 1.00 20.00 C ATOM 106 CG TYR A 9 29.807 24.624 11.533 1.00 20.00 C ATOM 107 CD1 TYR A 9 29.553 23.547 10.694 1.00 20.00 C ATOM 108 CD2 TYR A 9 29.177 25.830 11.258 1.00 20.00 C ATOM 109 CE1 TYR A 9 28.698 23.667 9.615 1.00 20.00 C ATOM 110 CE2 TYR A 9 28.321 25.960 10.181 1.00 20.00 C ATOM 111 CZ TYR A 9 28.085 24.876 9.363 1.00 20.00 C ATOM 112 OH TYR A 9 27.232 25.000 8.290 1.00 20.00 O ATOM 113 H TYR A 9 29.423 25.414 15.135 1.00 20.00 H ATOM 114 HA TYR A 9 29.661 22.888 13.642 1.00 20.00 H ATOM 115 HB2 TYR A 9 31.089 25.486 12.981 1.00 20.00 H ATOM 116 HB3 TYR A 9 31.590 23.877 12.396 1.00 20.00 H ATOM 117 HD1 TYR A 9 30.032 22.598 10.889 1.00 20.00 H ATOM 118 HD2 TYR A 9 29.360 26.682 11.896 1.00 20.00 H ATOM 119 HE1 TYR A 9 28.511 22.819 8.973 1.00 20.00 H ATOM 120 HE2 TYR A 9 27.839 26.906 9.981 1.00 20.00 H ATOM 121 HH TYR A 9 27.170 24.148 7.811 1.00 20.00 H ATOM 122 N CYS A 10 31.557 22.306 15.127 1.00 20.00 N ATOM 123 CA CYS A 10 32.560 21.900 16.106 1.00 20.00 C ATOM 124 C CYS A 10 33.411 20.798 15.497 1.00 20.00 C ATOM 125 O CYS A 10 32.883 19.764 15.078 1.00 20.00 O ATOM 126 CB CYS A 10 31.904 21.418 17.404 1.00 20.00 C ATOM 127 SG CYS A 10 31.011 22.705 18.306 1.00 20.00 S ATOM 128 H CYS A 10 31.205 21.537 14.557 1.00 20.00 H ATOM 129 HA CYS A 10 33.205 22.746 16.338 1.00 20.00 H ATOM 130 HB2 CYS A 10 31.193 20.627 17.164 1.00 20.00 H ATOM 131 HB3 CYS A 10 32.679 21.028 18.063 1.00 20.00 H ATOM 132 HG CYS A 10 30.498 22.189 19.383 1.00 20.00 H ATOM 133 N SER A 11 34.725 21.019 15.450 1.00 20.00 N ATOM 134 CA SER A 11 35.665 20.047 14.894 1.00 20.00 C ATOM 135 C SER A 11 35.354 19.739 13.432 1.00 20.00 C ATOM 136 O SER A 11 35.598 18.629 12.954 1.00 20.00 O ATOM 137 CB SER A 11 35.674 18.756 15.717 1.00 20.00 C ATOM 138 OG SER A 11 34.438 18.071 15.613 1.00 20.00 O ATOM 139 H SER A 11 35.172 21.870 15.792 1.00 20.00 H ATOM 140 HA SER A 11 36.668 20.471 14.935 1.00 20.00 H ATOM 141 HB2 SER A 11 36.469 18.107 15.348 1.00 20.00 H ATOM 142 HB3 SER A 11 35.853 19.005 16.763 1.00 20.00 H ATOM 143 HG SER A 11 34.287 17.789 14.687 1.00 20.00 H ATOM 144 N GLY A 12 34.815 20.720 12.711 1.00 20.00 N ATOM 145 CA GLY A 12 34.483 20.536 11.312 1.00 20.00 C ATOM 146 C GLY A 12 33.445 19.456 11.092 1.00 20.00 C ATOM 147 O GLY A 12 33.673 18.512 10.330 1.00 20.00 O ATOM 148 H GLY A 12 34.600 21.649 13.072 1.00 20.00 H ATOM 149 HA2 GLY A 12 34.097 21.471 10.907 1.00 20.00 H ATOM 150 HA3 GLY A 12 35.382 20.267 10.759 1.00 20.00 H ATOM 151 N SER A 13 32.298 19.583 11.755 1.00 20.00 N ATOM 152 CA SER A 13 31.226 18.608 11.625 1.00 20.00 C ATOM 153 C SER A 13 29.894 19.302 11.866 1.00 20.00 C ATOM 154 O SER A 13 29.820 20.336 12.535 1.00 20.00 O ATOM 155 CB SER A 13 31.406 17.440 12.602 1.00 20.00 C ATOM 156 OG SER A 13 31.276 17.874 13.945 1.00 20.00 O ATOM 157 H SER A 13 32.083 20.353 12.390 1.00 20.00 H ATOM 158 HA SER A 13 31.225 18.208 10.611 1.00 20.00 H ATOM 159 HB2 SER A 13 30.645 16.688 12.398 1.00 20.00 H ATOM 160 HB3 SER A 13 32.399 17.012 12.463 1.00 20.00 H ATOM 161 HG SER A 13 31.955 18.552 14.145 1.00 20.00 H ATOM 162 N TRP A 14 28.838 18.717 11.308 1.00 20.00 N ATOM 163 CA TRP A 14 27.503 19.277 11.460 1.00 20.00 C ATOM 164 C TRP A 14 27.025 19.139 12.901 1.00 20.00 C ATOM 165 O TRP A 14 27.332 18.165 13.594 1.00 20.00 O ATOM 166 CB TRP A 14 26.523 18.581 10.516 1.00 20.00 C ATOM 167 CG TRP A 14 26.787 18.859 9.068 1.00 20.00 C ATOM 168 CD1 TRP A 14 27.479 18.071 8.195 1.00 20.00 C ATOM 169 CD2 TRP A 14 26.364 20.008 8.323 1.00 20.00 C ATOM 170 NE1 TRP A 14 27.513 18.657 6.952 1.00 20.00 N ATOM 171 CE2 TRP A 14 26.835 19.847 7.004 1.00 20.00 C ATOM 172 CE3 TRP A 14 25.633 21.156 8.642 1.00 20.00 C ATOM 173 CZ2 TRP A 14 26.599 20.790 6.007 1.00 20.00 C ATOM 174 CZ3 TRP A 14 25.399 22.092 7.650 1.00 20.00 C ATOM 175 CH2 TRP A 14 25.881 21.903 6.349 1.00 20.00 C ATOM 176 H TRP A 14 28.875 17.864 10.751 1.00 20.00 H ATOM 177 HA TRP A 14 27.527 20.337 11.208 1.00 20.00 H ATOM 178 HB2 TRP A 14 26.592 17.504 10.667 1.00 20.00 H ATOM 179 HB3 TRP A 14 25.513 18.923 10.743 1.00 20.00 H ATOM 180 HD1 TRP A 14 27.934 17.124 8.444 1.00 20.00 H ATOM 181 HE1 TRP A 14 27.968 18.269 6.126 1.00 20.00 H ATOM 182 HE3 TRP A 14 25.258 21.309 9.643 1.00 20.00 H ATOM 183 HZ2 TRP A 14 26.969 20.649 5.002 1.00 20.00 H ATOM 184 HZ3 TRP A 14 24.836 22.983 7.883 1.00 20.00 H ATOM 185 HH2 TRP A 14 25.681 22.653 5.598 1.00 20.00 H ATOM 186 N CYS A 15 26.262 20.134 13.350 1.00 20.00 N ATOM 187 CA CYS A 15 25.724 20.153 14.703 1.00 20.00 C ATOM 188 C CYS A 15 24.343 20.785 14.679 1.00 20.00 C ATOM 189 O CYS A 15 24.171 21.884 14.142 1.00 20.00 O ATOM 190 CB CYS A 15 26.644 20.926 15.656 1.00 20.00 C ATOM 191 SG CYS A 15 28.261 20.157 15.913 1.00 20.00 S ATOM 192 H CYS A 15 25.999 20.947 12.793 1.00 20.00 H ATOM 193 HA CYS A 15 25.629 19.131 15.070 1.00 20.00 H ATOM 194 HB2 CYS A 15 26.812 21.922 15.247 1.00 20.00 H ATOM 195 HB3 CYS A 15 26.156 21.004 16.627 1.00 20.00 H ATOM 196 HG CYS A 15 28.090 18.971 16.418 1.00 20.00 H ATOM 197 N SER A 16 23.365 20.092 15.258 1.00 20.00 N ATOM 198 CA SER A 16 21.997 20.584 15.304 1.00 20.00 C ATOM 199 C SER A 16 21.307 20.011 16.532 1.00 20.00 C ATOM 200 O SER A 16 21.477 18.832 16.855 1.00 20.00 O ATOM 201 CB SER A 16 21.223 20.204 14.036 1.00 20.00 C ATOM 202 OG SER A 16 19.882 20.658 14.102 1.00 20.00 O ATOM 203 H SER A 16 23.494 19.184 15.705 1.00 20.00 H ATOM 204 HA SER A 16 22.005 21.670 15.390 1.00 20.00 H ATOM 205 HB2 SER A 16 21.709 20.661 13.174 1.00 20.00 H ATOM 206 HB3 SER A 16 21.224 19.119 13.932 1.00 20.00 H ATOM 207 HG SER A 16 19.863 21.634 14.196 1.00 20.00 H ATOM 208 N TRP A 17 20.530 20.852 17.211 1.00 20.00 N ATOM 209 CA TRP A 17 19.805 20.447 18.405 1.00 20.00 C ATOM 210 C TRP A 17 18.444 21.126 18.420 1.00 20.00 C ATOM 211 O TRP A 17 18.291 22.255 17.947 1.00 20.00 O ATOM 212 CB TRP A 17 20.580 20.799 19.683 1.00 20.00 C ATOM 213 CG TRP A 17 21.854 20.026 19.842 1.00 20.00 C ATOM 214 CD1 TRP A 17 23.112 20.445 19.519 1.00 20.00 C ATOM 215 CD2 TRP A 17 21.994 18.699 20.362 1.00 20.00 C ATOM 216 NE1 TRP A 17 24.027 19.461 19.807 1.00 20.00 N ATOM 217 CE2 TRP A 17 23.366 18.379 20.325 1.00 20.00 C ATOM 218 CE3 TRP A 17 21.094 17.750 20.856 1.00 20.00 C ATOM 219 CZ2 TRP A 17 23.858 17.151 20.763 1.00 20.00 C ATOM 220 CZ3 TRP A 17 21.584 16.531 21.290 1.00 20.00 C ATOM 221 CH2 TRP A 17 22.954 16.243 21.240 1.00 20.00 C ATOM 222 H TRP A 17 20.384 21.828 16.954 1.00 20.00 H ATOM 223 HA TRP A 17 19.650 19.369 18.385 1.00 20.00 H ATOM 224 HB2 TRP A 17 20.833 21.859 19.662 1.00 20.00 H ATOM 225 HB3 TRP A 17 19.951 20.585 20.547 1.00 20.00 H ATOM 226 HD1 TRP A 17 23.354 21.410 19.099 1.00 20.00 H ATOM 227 HE1 TRP A 17 25.034 19.526 19.659 1.00 20.00 H ATOM 228 HE3 TRP A 17 20.036 17.964 20.897 1.00 20.00 H ATOM 229 HZ2 TRP A 17 24.914 16.925 20.727 1.00 20.00 H ATOM 230 HZ3 TRP A 17 20.900 15.789 21.673 1.00 20.00 H ATOM 231 HH2 TRP A 17 23.304 15.282 21.587 1.00 20.00 H ATOM 232 N TRP A 18 17.455 20.423 18.969 1.00 20.00 N ATOM 233 CA TRP A 18 16.094 20.946 19.049 1.00 20.00 C ATOM 234 C TRP A 18 15.412 20.298 20.245 1.00 20.00 C ATOM 235 O TRP A 18 15.208 19.080 20.259 1.00 20.00 O ATOM 236 CB TRP A 18 15.322 20.671 17.761 1.00 20.00 C ATOM 237 CG TRP A 18 13.923 21.207 17.776 1.00 20.00 C ATOM 238 CD1 TRP A 18 13.548 22.518 17.835 1.00 20.00 C ATOM 239 CD2 TRP A 18 12.711 20.445 17.732 1.00 20.00 C ATOM 240 NE1 TRP A 18 12.178 22.619 17.830 1.00 20.00 N ATOM 241 CE2 TRP A 18 11.640 21.360 17.767 1.00 20.00 C ATOM 242 CE3 TRP A 18 12.427 19.077 17.665 1.00 20.00 C ATOM 243 CZ2 TRP A 18 10.308 20.953 17.738 1.00 20.00 C ATOM 244 CZ3 TRP A 18 11.103 18.675 17.637 1.00 20.00 C ATOM 245 CH2 TRP A 18 10.061 19.609 17.673 1.00 20.00 C ATOM 246 H TRP A 18 17.566 19.490 19.365 1.00 20.00 H ATOM 247 HA TRP A 18 16.126 22.023 19.211 1.00 20.00 H ATOM 248 HB2 TRP A 18 15.849 21.136 16.929 1.00 20.00 H ATOM 249 HB3 TRP A 18 15.265 19.593 17.608 1.00 20.00 H ATOM 250 HD1 TRP A 18 14.230 23.354 17.879 1.00 20.00 H ATOM 251 HE1 TRP A 18 11.647 23.489 17.867 1.00 20.00 H ATOM 252 HE3 TRP A 18 13.224 18.350 17.637 1.00 20.00 H ATOM 253 HZ2 TRP A 18 9.502 21.671 17.766 1.00 20.00 H ATOM 254 HZ3 TRP A 18 10.870 17.622 17.586 1.00 20.00 H ATOM 255 HH2 TRP A 18 9.039 19.261 17.649 1.00 20.00 H ATOM 256 N MET A 19 15.062 21.106 21.239 1.00 20.00 N ATOM 257 CA MET A 19 14.397 20.628 22.441 1.00 20.00 C ATOM 258 C MET A 19 12.894 20.867 22.346 1.00 20.00 C ATOM 259 O MET A 19 12.401 21.573 21.463 1.00 20.00 O ATOM 260 CB MET A 19 14.971 21.320 23.682 1.00 20.00 C ATOM 261 CG MET A 19 16.431 20.995 23.957 1.00 20.00 C ATOM 262 SD MET A 19 16.715 19.245 24.291 1.00 20.00 S ATOM 263 CE MET A 19 15.934 19.073 25.894 1.00 20.00 C ATOM 264 H MET A 19 15.230 22.112 21.239 1.00 20.00 H ATOM 265 HA MET A 19 14.576 19.557 22.542 1.00 20.00 H ATOM 266 HB2 MET A 19 14.891 22.399 23.547 1.00 20.00 H ATOM 267 HB3 MET A 19 14.391 21.015 24.553 1.00 20.00 H ATOM 268 HG2 MET A 19 17.025 21.271 23.086 1.00 20.00 H ATOM 269 HG3 MET A 19 16.762 21.561 24.827 1.00 20.00 H ATOM 270 HE1 MET A 19 16.099 18.060 26.261 1.00 20.00 H ATOM 271 HE2 MET A 19 16.374 19.795 26.582 1.00 20.00 H ATOM 272 HE3 MET A 19 14.865 19.261 25.791 1.00 20.00 H ATOM 273 N MSE A 20 12.164 20.264 23.279 1.00 20.00 N ATOM 274 CA MSE A 20 10.713 20.398 23.320 1.00 20.00 C ATOM 275 C MSE A 20 10.310 21.728 23.947 1.00 20.00 C ATOM 276 O MSE A 20 9.520 22.480 23.377 1.00 20.00 O ATOM 277 CB MSE A 20 10.091 19.239 24.103 1.00 20.00 C ATOM 278 CG MSE A 20 10.285 17.875 23.458 1.00 20.00 C ATOM 279 SE MSE A 20 9.426 17.722 21.712 1.00 20.00 Se ATOM 280 CE MSE A 20 7.564 17.822 22.280 1.00 20.00 C ATOM 281 H MSE A 20 12.548 19.676 24.018 1.00 20.00 H ATOM 282 HA MSE A 20 10.328 20.362 22.301 1.00 20.00 H ATOM 283 HB2 MSE A 20 10.543 19.204 25.094 1.00 20.00 H ATOM 284 HB3 MSE A 20 9.019 19.414 24.194 1.00 20.00 H ATOM 285 HG2 MSE A 20 11.351 17.695 23.324 1.00 20.00 H ATOM 286 HG3 MSE A 20 9.858 17.112 24.109 1.00 20.00 H ATOM 287 HE1 MSE A 20 6.921 17.734 21.405 1.00 20.00 H ATOM 288 HE2 MSE A 20 7.361 17.007 22.975 1.00 20.00 H ATOM 289 HE3 MSE A 20 7.394 18.781 22.771 1.00 20.00 H ATOM 290 N GLY A 21 10.860 22.012 25.125 1.00 20.00 N ATOM 291 CA GLY A 21 10.558 23.246 25.823 1.00 20.00 C ATOM 292 C GLY A 21 10.794 23.148 27.316 1.00 20.00 C ATOM 293 O GLY A 21 11.205 24.122 27.952 1.00 20.00 O ATOM 294 H GLY A 21 11.517 21.406 25.616 1.00 20.00 H ATOM 295 HA2 GLY A 21 11.182 24.047 25.428 1.00 20.00 H ATOM 296 HA3 GLY A 21 9.513 23.509 25.657 1.00 20.00 H ATOM 297 N MSE A 22 10.537 21.975 27.885 1.00 20.00 N ATOM 298 CA MSE A 22 10.726 21.759 29.315 1.00 20.00 C ATOM 299 C MSE A 22 12.209 21.661 29.655 1.00 20.00 C ATOM 300 O MSE A 22 12.986 21.053 28.919 1.00 20.00 O ATOM 301 CB MSE A 22 9.999 20.490 29.765 1.00 20.00 C ATOM 302 CG MSE A 22 8.485 20.556 29.628 1.00 20.00 C ATOM 303 SE MSE A 22 7.672 21.934 30.744 1.00 20.00 Se ATOM 304 CE MSE A 22 8.049 21.167 32.497 1.00 20.00 C ATOM 305 H MSE A 22 10.197 21.154 27.384 1.00 20.00 H ATOM 306 HA MSE A 22 10.299 22.603 29.856 1.00 20.00 H ATOM 307 HB2 MSE A 22 10.350 19.653 29.161 1.00 20.00 H ATOM 308 HB3 MSE A 22 10.230 20.309 30.815 1.00 20.00 H ATOM 309 HG2 MSE A 22 8.233 20.773 28.590 1.00 20.00 H ATOM 310 HG3 MSE A 22 8.061 19.595 29.920 1.00 20.00 H ATOM 311 HE1 MSE A 22 7.637 21.820 33.266 1.00 20.00 H ATOM 312 HE2 MSE A 22 7.588 20.181 32.558 1.00 20.00 H ATOM 313 HE3 MSE A 22 9.129 21.081 32.621 1.00 20.00 H ATOM 314 N GLY A 23 12.595 22.265 30.778 1.00 20.00 N ATOM 315 CA GLY A 23 13.970 22.254 31.225 1.00 20.00 C ATOM 316 C GLY A 23 14.298 21.022 32.047 1.00 20.00 C ATOM 317 O GLY A 23 13.564 20.032 32.071 1.00 20.00 O ATOM 318 H GLY A 23 11.965 22.772 31.399 1.00 20.00 H ATOM 319 HA2 GLY A 23 14.634 22.281 30.361 1.00 20.00 H ATOM 320 HA3 GLY A 23 14.161 23.137 31.836 1.00 20.00 H ATOM 321 N GLY A 24 15.435 21.095 32.734 1.00 20.00 N ATOM 322 CA GLY A 24 15.881 19.996 33.565 1.00 20.00 C ATOM 323 C GLY A 24 16.563 18.874 32.819 1.00 20.00 C ATOM 324 O GLY A 24 16.588 17.743 33.313 1.00 20.00 O ATOM 325 H GLY A 24 16.062 21.900 32.732 1.00 20.00 H ATOM 326 HA2 GLY A 24 16.579 20.376 34.311 1.00 20.00 H ATOM 327 HA3 GLY A 24 15.022 19.577 34.089 1.00 20.00 H ATOM 328 N ILE A 25 17.119 19.149 31.641 1.00 20.00 N ATOM 329 CA ILE A 25 17.807 18.148 30.830 1.00 20.00 C ATOM 330 C ILE A 25 19.181 18.719 30.504 1.00 20.00 C ATOM 331 O ILE A 25 19.335 19.470 29.534 1.00 20.00 O ATOM 332 CB ILE A 25 17.035 17.796 29.554 1.00 20.00 C ATOM 333 CG1 ILE A 25 15.678 17.182 29.907 1.00 20.00 C ATOM 334 CG2 ILE A 25 17.845 16.836 28.691 1.00 20.00 C ATOM 335 CD1 ILE A 25 14.723 17.089 28.735 1.00 20.00 C ATOM 336 H ILE A 25 17.109 20.076 31.215 1.00 20.00 H ATOM 337 HA ILE A 25 17.942 17.236 31.412 1.00 20.00 H ATOM 338 HB ILE A 25 16.865 18.712 28.988 1.00 20.00 H ATOM 339 HG12 ILE A 25 15.838 16.173 30.287 1.00 20.00 H ATOM 340 HG13 ILE A 25 15.202 17.794 30.673 1.00 20.00 H ATOM 341 HG21 ILE A 25 17.221 16.480 27.872 1.00 20.00 H ATOM 342 HG22 ILE A 25 18.713 17.359 28.291 1.00 20.00 H ATOM 343 HG23 ILE A 25 18.166 15.994 29.305 1.00 20.00 H ATOM 344 HD11 ILE A 25 13.735 16.813 29.104 1.00 20.00 H ATOM 345 HD12 ILE A 25 14.676 18.058 28.238 1.00 20.00 H ATOM 346 HD13 ILE A 25 15.085 16.332 28.039 1.00 20.00 H ATOM 347 N LYS A 26 20.180 18.367 31.306 1.00 20.00 N ATOM 348 CA LYS A 26 21.539 18.844 31.101 1.00 20.00 C ATOM 349 C LYS A 26 22.269 17.958 30.100 1.00 20.00 C ATOM 350 O LYS A 26 22.061 16.743 30.046 1.00 20.00 O ATOM 351 CB LYS A 26 22.305 18.875 32.424 1.00 20.00 C ATOM 352 CG LYS A 26 21.795 19.914 33.410 1.00 20.00 C ATOM 353 CD LYS A 26 22.615 19.915 34.690 1.00 20.00 C ATOM 354 CE LYS A 26 22.091 20.938 35.685 1.00 20.00 C ATOM 355 NZ LYS A 26 22.877 20.943 36.949 1.00 20.00 N ATOM 356 H LYS A 26 20.078 17.749 32.111 1.00 20.00 H ATOM 357 HA LYS A 26 21.507 19.858 30.701 1.00 20.00 H ATOM 358 HB2 LYS A 26 22.224 17.898 32.899 1.00 20.00 H ATOM 359 HB3 LYS A 26 23.352 19.099 32.217 1.00 20.00 H ATOM 360 HG2 LYS A 26 21.865 20.903 32.958 1.00 20.00 H ATOM 361 HG3 LYS A 26 20.760 19.688 33.667 1.00 20.00 H ATOM 362 HD2 LYS A 26 22.561 18.930 35.153 1.00 20.00 H ATOM 363 HD3 LYS A 26 23.649 20.166 34.455 1.00 20.00 H ATOM 364 HE2 LYS A 26 22.154 21.932 35.242 1.00 20.00 H ATOM 365 HE3 LYS A 26 21.056 20.701 35.929 1.00 20.00 H ATOM 366 HZ1 LYS A 26 22.492 21.652 37.604 1.00 20.00 H ATOM 367 HZ2 LYS A 26 22.831 20.006 37.399 1.00 20.00 H ATOM 368 HZ3 LYS A 26 23.872 21.173 36.748 1.00 20.00 H ATOM 369 N LYS A 27 23.132 18.583 29.303 1.00 20.00 N ATOM 370 CA LYS A 27 23.908 17.877 28.295 1.00 20.00 C ATOM 371 C LYS A 27 25.290 18.506 28.197 1.00 20.00 C ATOM 372 O LYS A 27 25.494 19.669 28.555 1.00 20.00 O ATOM 373 CB LYS A 27 23.215 17.905 26.926 1.00 20.00 C ATOM 374 CG LYS A 27 21.922 17.106 26.872 1.00 20.00 C ATOM 375 CD LYS A 27 21.303 17.144 25.484 1.00 20.00 C ATOM 376 CE LYS A 27 19.997 16.368 25.437 1.00 20.00 C ATOM 377 NZ LYS A 27 19.371 16.406 24.087 1.00 20.00 N ATOM 378 H LYS A 27 23.315 19.587 29.333 1.00 20.00 H ATOM 379 HA LYS A 27 24.027 16.836 28.597 1.00 20.00 H ATOM 380 HB2 LYS A 27 22.978 18.938 26.674 1.00 20.00 H ATOM 381 HB3 LYS A 27 23.894 17.489 26.181 1.00 20.00 H ATOM 382 HG2 LYS A 27 22.130 16.067 27.125 1.00 20.00 H ATOM 383 HG3 LYS A 27 21.207 17.531 27.576 1.00 20.00 H ATOM 384 HD2 LYS A 27 21.096 18.179 25.210 1.00 20.00 H ATOM 385 HD3 LYS A 27 21.993 16.695 24.770 1.00 20.00 H ATOM 386 HE2 LYS A 27 20.191 15.326 25.693 1.00 20.00 H ATOM 387 HE3 LYS A 27 19.296 16.804 26.149 1.00 20.00 H ATOM 388 HZ1 LYS A 27 18.478 15.873 24.094 1.00 20.00 H ATOM 389 HZ2 LYS A 27 19.176 17.390 23.813 1.00 20.00 H ATOM 390 HZ3 LYS A 27 20.012 15.981 23.386 1.00 20.00 H ATOM 391 N MET A 28 26.243 17.716 27.705 1.00 20.00 N ATOM 392 CA MET A 28 27.621 18.159 27.547 1.00 20.00 C ATOM 393 C MET A 28 28.151 17.636 26.219 1.00 20.00 C ATOM 394 O MET A 28 27.450 16.946 25.472 1.00 20.00 O ATOM 395 CB MET A 28 28.492 17.684 28.716 1.00 20.00 C ATOM 396 CG MET A 28 28.104 18.277 30.062 1.00 20.00 C ATOM 397 SD MET A 28 28.267 20.072 30.118 1.00 20.00 S ATOM 398 CE MET A 28 30.048 20.255 30.079 1.00 20.00 C ATOM 399 H MET A 28 26.087 16.754 27.405 1.00 20.00 H ATOM 400 HA MET A 28 27.644 19.249 27.530 1.00 20.00 H ATOM 401 HB2 MET A 28 28.409 16.600 28.796 1.00 20.00 H ATOM 402 HB3 MET A 28 29.527 17.960 28.517 1.00 20.00 H ATOM 403 HG2 MET A 28 27.064 18.027 30.273 1.00 20.00 H ATOM 404 HG3 MET A 28 28.750 17.858 30.833 1.00 20.00 H ATOM 405 HE1 MET A 28 30.298 21.312 30.179 1.00 20.00 H ATOM 406 HE2 MET A 28 30.480 19.691 30.906 1.00 20.00 H ATOM 407 HE3 MET A 28 30.424 19.872 29.131 1.00 20.00 H ATOM 408 N LYS A 29 29.407 17.972 25.924 1.00 20.00 N ATOM 409 CA LYS A 29 30.063 17.547 24.686 1.00 20.00 C ATOM 410 C LYS A 29 31.474 17.091 25.043 1.00 20.00 C ATOM 411 O LYS A 29 32.372 17.918 25.228 1.00 20.00 O ATOM 412 CB LYS A 29 30.085 18.673 23.658 1.00 20.00 C ATOM 413 CG LYS A 29 28.714 19.047 23.121 1.00 20.00 C ATOM 414 CD LYS A 29 28.806 20.154 22.083 1.00 20.00 C ATOM 415 CE LYS A 29 27.432 20.544 21.562 1.00 20.00 C ATOM 416 NZ LYS A 29 27.506 21.636 20.553 1.00 20.00 N ATOM 417 H LYS A 29 30.001 18.541 26.527 1.00 20.00 H ATOM 418 HA LYS A 29 29.524 16.701 24.259 1.00 20.00 H ATOM 419 HB2 LYS A 29 30.515 19.561 24.121 1.00 20.00 H ATOM 420 HB3 LYS A 29 30.700 18.363 22.813 1.00 20.00 H ATOM 421 HG2 LYS A 29 28.261 18.174 22.651 1.00 20.00 H ATOM 422 HG3 LYS A 29 28.090 19.400 23.942 1.00 20.00 H ATOM 423 HD2 LYS A 29 29.263 21.034 22.535 1.00 20.00 H ATOM 424 HD3 LYS A 29 29.405 19.808 21.241 1.00 20.00 H ATOM 425 HE2 LYS A 29 26.969 19.677 21.091 1.00 20.00 H ATOM 426 HE3 LYS A 29 26.820 20.891 22.394 1.00 20.00 H ATOM 427 HZ1 LYS A 29 26.551 21.877 20.220 1.00 20.00 H ATOM 428 HZ2 LYS A 29 27.940 22.482 20.976 1.00 20.00 H ATOM 429 HZ3 LYS A 29 28.081 21.332 19.742 1.00 20.00 H ATOM 430 N GLY A 30 31.663 15.779 25.137 1.00 20.00 N ATOM 431 CA GLY A 30 32.961 15.234 25.472 1.00 20.00 C ATOM 432 C GLY A 30 33.959 15.381 24.338 1.00 20.00 C ATOM 433 O GLY A 30 33.640 15.794 23.222 1.00 20.00 O ATOM 434 H GLY A 30 30.939 15.077 24.987 1.00 20.00 H ATOM 435 HA2 GLY A 30 33.356 15.748 26.348 1.00 20.00 H ATOM 436 HA3 GLY A 30 32.860 14.175 25.708 1.00 20.00 H ATOM 437 N TRP A 31 35.204 15.028 24.644 1.00 20.00 N ATOM 438 CA TRP A 31 36.278 15.111 23.666 1.00 20.00 C ATOM 439 C TRP A 31 36.183 13.959 22.673 1.00 20.00 C ATOM 440 O TRP A 31 35.806 12.840 23.031 1.00 20.00 O ATOM 441 CB TRP A 31 37.638 15.087 24.364 1.00 20.00 C ATOM 442 CG TRP A 31 37.908 16.308 25.190 1.00 20.00 C ATOM 443 CD1 TRP A 31 37.729 16.442 26.535 1.00 20.00 C ATOM 444 CD2 TRP A 31 38.405 17.568 24.723 1.00 20.00 C ATOM 445 NE1 TRP A 31 38.084 17.708 26.936 1.00 20.00 N ATOM 446 CE2 TRP A 31 38.503 18.418 25.842 1.00 20.00 C ATOM 447 CE3 TRP A 31 38.778 18.059 23.468 1.00 20.00 C ATOM 448 CZ2 TRP A 31 38.957 19.732 25.744 1.00 20.00 C ATOM 449 CZ3 TRP A 31 39.228 19.364 23.373 1.00 20.00 C ATOM 450 CH2 TRP A 31 39.314 20.185 24.504 1.00 20.00 C ATOM 451 H TRP A 31 35.498 14.683 25.558 1.00 20.00 H ATOM 452 HA TRP A 31 36.192 16.047 23.114 1.00 20.00 H ATOM 453 HB2 TRP A 31 37.680 14.221 25.024 1.00 20.00 H ATOM 454 HB3 TRP A 31 38.421 15.016 23.608 1.00 20.00 H ATOM 455 HD1 TRP A 31 37.362 15.667 27.191 1.00 20.00 H ATOM 456 HE1 TRP A 31 38.043 18.060 27.892 1.00 20.00 H ATOM 457 HE3 TRP A 31 38.715 17.433 22.590 1.00 20.00 H ATOM 458 HZ2 TRP A 31 39.025 20.368 26.614 1.00 20.00 H ATOM 459 HZ3 TRP A 31 39.519 19.756 22.409 1.00 20.00 H ATOM 460 HH2 TRP A 31 39.670 21.198 24.394 1.00 20.00 H ATOM 461 N GLY A 32 36.527 14.242 21.422 1.00 20.00 N ATOM 462 CA GLY A 32 36.470 13.212 20.397 1.00 20.00 C ATOM 463 C GLY A 32 35.033 12.832 20.097 1.00 20.00 C ATOM 464 O GLY A 32 34.158 13.692 19.945 1.00 20.00 O ATOM 465 H GLY A 32 36.844 15.154 21.093 1.00 20.00 H ATOM 466 HA2 GLY A 32 36.936 13.575 19.481 1.00 20.00 H ATOM 467 HA3 GLY A 32 37.004 12.324 20.735 1.00 20.00 H ATOM 468 N GLY A 33 34.781 11.528 20.010 1.00 20.00 N ATOM 469 CA GLY A 33 33.449 11.031 19.728 1.00 20.00 C ATOM 470 C GLY A 33 32.681 10.661 20.979 1.00 20.00 C ATOM 471 O GLY A 33 31.733 9.872 20.923 1.00 20.00 O ATOM 472 H GLY A 33 35.481 10.797 20.131 1.00 20.00 H ATOM 473 HA2 GLY A 33 32.884 11.792 19.190 1.00 20.00 H ATOM 474 HA3 GLY A 33 33.521 10.146 19.096 1.00 20.00 H ATOM 475 N MSE A 34 33.080 11.225 22.115 1.00 20.00 N ATOM 476 CA MSE A 34 32.417 10.946 23.383 1.00 20.00 C ATOM 477 C MSE A 34 31.285 11.937 23.631 1.00 20.00 C ATOM 478 O MSE A 34 31.515 13.142 23.733 1.00 20.00 O ATOM 479 CB MSE A 34 33.423 10.999 24.536 1.00 20.00 C ATOM 480 CG MSE A 34 34.502 9.928 24.471 1.00 20.00 C ATOM 481 SE MSE A 34 33.793 8.115 24.602 1.00 20.00 Se ATOM 482 CE MSE A 34 33.156 8.170 26.444 1.00 20.00 C ATOM 483 H MSE A 34 33.858 11.879 22.191 1.00 20.00 H ATOM 484 HA MSE A 34 31.998 9.940 23.348 1.00 20.00 H ATOM 485 HB2 MSE A 34 33.917 11.970 24.524 1.00 20.00 H ATOM 486 HB3 MSE A 34 32.885 10.872 25.475 1.00 20.00 H ATOM 487 HG2 MSE A 34 35.030 10.015 23.522 1.00 20.00 H ATOM 488 HG3 MSE A 34 35.197 10.077 25.298 1.00 20.00 H ATOM 489 HE1 MSE A 34 32.729 7.201 26.700 1.00 20.00 H ATOM 490 HE2 MSE A 34 33.995 8.393 27.103 1.00 20.00 H ATOM 491 HE3 MSE A 34 32.396 8.947 26.533 1.00 20.00 H ATOM 492 N ILE A 35 30.062 11.421 23.725 1.00 20.00 N ATOM 493 CA ILE A 35 28.875 12.234 23.958 1.00 20.00 C ATOM 494 C ILE A 35 28.143 11.659 25.162 1.00 20.00 C ATOM 495 O ILE A 35 27.606 10.546 25.092 1.00 20.00 O ATOM 496 CB ILE A 35 27.950 12.273 22.730 1.00 20.00 C ATOM 497 CG1 ILE A 35 28.670 12.920 21.544 1.00 20.00 C ATOM 498 CG2 ILE A 35 26.668 13.030 23.053 1.00 20.00 C ATOM 499 CD1 ILE A 35 27.968 12.721 20.216 1.00 20.00 C ATOM 500 H ILE A 35 29.861 10.424 23.643 1.00 20.00 H ATOM 501 HA ILE A 35 29.173 13.256 24.195 1.00 20.00 H ATOM 502 HB ILE A 35 27.689 11.249 22.460 1.00 20.00 H ATOM 503 HG12 ILE A 35 28.746 13.993 21.723 1.00 20.00 H ATOM 504 HG13 ILE A 35 29.668 12.489 21.458 1.00 20.00 H ATOM 505 HG21 ILE A 35 26.114 13.203 22.130 1.00 20.00 H ATOM 506 HG22 ILE A 35 26.064 12.436 23.738 1.00 20.00 H ATOM 507 HG23 ILE A 35 26.927 13.984 23.513 1.00 20.00 H ATOM 508 HD11 ILE A 35 28.630 13.047 19.414 1.00 20.00 H ATOM 509 HD12 ILE A 35 27.730 11.664 20.097 1.00 20.00 H ATOM 510 HD13 ILE A 35 27.053 13.312 20.205 1.00 20.00 H ATOM 511 N SER A 36 28.121 12.410 26.259 1.00 20.00 N ATOM 512 CA SER A 36 27.448 11.965 27.467 1.00 20.00 C ATOM 513 C SER A 36 25.941 12.179 27.351 1.00 20.00 C ATOM 514 O SER A 36 25.454 12.930 26.502 1.00 20.00 O ATOM 515 CB SER A 36 27.990 12.708 28.688 1.00 20.00 C ATOM 516 OG SER A 36 27.677 14.089 28.626 1.00 20.00 O ATOM 517 H SER A 36 28.560 13.327 26.339 1.00 20.00 H ATOM 518 HA SER A 36 27.631 10.900 27.608 1.00 20.00 H ATOM 519 HB2 SER A 36 27.543 12.284 29.588 1.00 20.00 H ATOM 520 HB3 SER A 36 29.074 12.592 28.721 1.00 20.00 H ATOM 521 HG SER A 36 28.038 14.550 29.411 1.00 20.00 H ATOM 522 N TRP A 37 25.202 11.502 28.227 1.00 20.00 N ATOM 523 CA TRP A 37 23.750 11.593 28.250 1.00 20.00 C ATOM 524 C TRP A 37 23.265 11.515 29.690 1.00 20.00 C ATOM 525 O TRP A 37 23.849 10.817 30.522 1.00 20.00 O ATOM 526 CB TRP A 37 23.101 10.479 27.418 1.00 20.00 C ATOM 527 CG TRP A 37 23.344 10.612 25.946 1.00 20.00 C ATOM 528 CD1 TRP A 37 24.302 9.975 25.212 1.00 20.00 C ATOM 529 CD2 TRP A 37 22.617 11.436 25.026 1.00 20.00 C ATOM 530 NE1 TRP A 37 24.216 10.351 23.893 1.00 20.00 N ATOM 531 CE2 TRP A 37 23.190 11.247 23.753 1.00 20.00 C ATOM 532 CE3 TRP A 37 21.537 12.315 25.156 1.00 20.00 C ATOM 533 CZ2 TRP A 37 22.719 11.904 22.618 1.00 20.00 C ATOM 534 CZ3 TRP A 37 21.071 12.966 24.028 1.00 20.00 C ATOM 535 CH2 TRP A 37 21.662 12.757 22.776 1.00 20.00 C ATOM 536 H TRP A 37 25.585 10.878 28.937 1.00 20.00 H ATOM 537 HA TRP A 37 23.442 12.553 27.837 1.00 20.00 H ATOM 538 HB2 TRP A 37 23.506 9.519 27.737 1.00 20.00 H ATOM 539 HB3 TRP A 37 22.023 10.499 27.581 1.00 20.00 H ATOM 540 HD1 TRP A 37 25.024 9.277 25.610 1.00 20.00 H ATOM 541 HE1 TRP A 37 24.819 10.017 23.141 1.00 20.00 H ATOM 542 HE3 TRP A 37 21.075 12.481 26.118 1.00 20.00 H ATOM 543 HZ2 TRP A 37 23.172 11.745 21.650 1.00 20.00 H ATOM 544 HZ3 TRP A 37 20.237 13.647 24.114 1.00 20.00 H ATOM 545 HH2 TRP A 37 21.274 13.281 21.915 1.00 20.00 H ATOM 546 N SER A 38 22.186 12.244 29.974 1.00 20.00 N ATOM 547 CA SER A 38 21.610 12.264 31.313 1.00 20.00 C ATOM 548 C SER A 38 20.202 12.845 31.281 1.00 20.00 C ATOM 549 O SER A 38 19.971 13.896 30.674 1.00 20.00 O ATOM 550 CB SER A 38 22.497 13.069 32.265 1.00 20.00 C ATOM 551 OG SER A 38 22.538 14.436 31.893 1.00 20.00 O ATOM 552 H SER A 38 21.692 12.828 29.300 1.00 20.00 H ATOM 553 HA SER A 38 21.547 11.243 31.690 1.00 20.00 H ATOM 554 HB2 SER A 38 22.096 12.989 33.275 1.00 20.00 H ATOM 555 HB3 SER A 38 23.509 12.664 32.234 1.00 20.00 H ATOM 556 HG SER A 38 21.645 14.832 31.968 1.00 20.00 H ATOM 557 N TRP A 39 19.257 12.170 31.931 1.00 20.00 N ATOM 558 CA TRP A 39 17.876 12.624 31.967 1.00 20.00 C ATOM 559 C TRP A 39 17.248 12.183 33.281 1.00 20.00 C ATOM 560 O TRP A 39 17.810 11.375 34.024 1.00 20.00 O ATOM 561 CB TRP A 39 17.079 12.086 30.774 1.00 20.00 C ATOM 562 CG TRP A 39 17.026 10.590 30.714 1.00 20.00 C ATOM 563 CD1 TRP A 39 16.105 9.777 31.309 1.00 20.00 C ATOM 564 CD2 TRP A 39 17.934 9.725 30.019 1.00 20.00 C ATOM 565 NE1 TRP A 39 16.383 8.461 31.028 1.00 20.00 N ATOM 566 CE2 TRP A 39 17.501 8.403 30.238 1.00 20.00 C ATOM 567 CE3 TRP A 39 19.071 9.942 29.234 1.00 20.00 C ATOM 568 CZ2 TRP A 39 18.164 7.301 29.701 1.00 20.00 C ATOM 569 CZ3 TRP A 39 19.728 8.847 28.702 1.00 20.00 C ATOM 570 CH2 TRP A 39 19.272 7.544 28.937 1.00 20.00 C ATOM 571 H TRP A 39 19.421 11.302 32.442 1.00 20.00 H ATOM 572 HA TRP A 39 17.855 13.714 31.928 1.00 20.00 H ATOM 573 HB2 TRP A 39 16.055 12.454 30.839 1.00 20.00 H ATOM 574 HB3 TRP A 39 17.541 12.441 29.853 1.00 20.00 H ATOM 575 HD1 TRP A 39 15.278 10.119 31.913 1.00 20.00 H ATOM 576 HE1 TRP A 39 15.845 7.659 31.355 1.00 20.00 H ATOM 577 HE3 TRP A 39 19.429 10.944 29.048 1.00 20.00 H ATOM 578 HZ2 TRP A 39 17.816 6.295 29.880 1.00 20.00 H ATOM 579 HZ3 TRP A 39 20.607 9.000 28.093 1.00 20.00 H ATOM 580 HH2 TRP A 39 19.809 6.712 28.506 1.00 20.00 H ATOM 581 N SER A 40 16.065 12.728 33.560 1.00 20.00 N ATOM 582 CA SER A 40 15.343 12.397 34.787 1.00 20.00 C ATOM 583 C SER A 40 13.867 12.690 34.557 1.00 20.00 C ATOM 584 O SER A 40 13.468 13.858 34.519 1.00 20.00 O ATOM 585 CB SER A 40 15.886 13.193 35.968 1.00 20.00 C ATOM 586 OG SER A 40 17.231 12.842 36.244 1.00 20.00 O ATOM 587 H SER A 40 15.583 13.398 32.961 1.00 20.00 H ATOM 588 HA SER A 40 15.457 11.335 35.003 1.00 20.00 H ATOM 589 HB2 SER A 40 15.839 14.256 35.731 1.00 20.00 H ATOM 590 HB3 SER A 40 15.278 12.980 36.848 1.00 20.00 H ATOM 591 HG SER A 40 17.561 13.354 37.012 1.00 20.00 H ATOM 592 N SER A 41 13.066 11.636 34.406 1.00 20.00 N ATOM 593 CA SER A 41 11.629 11.765 34.175 1.00 20.00 C ATOM 594 C SER A 41 11.356 12.569 32.902 1.00 20.00 C ATOM 595 O SER A 41 10.655 13.583 32.906 1.00 20.00 O ATOM 596 CB SER A 41 10.939 12.400 35.388 1.00 20.00 C ATOM 597 OG SER A 41 11.340 13.748 35.559 1.00 20.00 O ATOM 598 H SER A 41 13.388 10.668 34.438 1.00 20.00 H ATOM 599 HA SER A 41 11.206 10.770 34.036 1.00 20.00 H ATOM 600 HB2 SER A 41 9.860 12.368 35.238 1.00 20.00 H ATOM 601 HB3 SER A 41 11.206 11.836 36.282 1.00 20.00 H ATOM 602 HG SER A 41 11.063 14.282 34.785 1.00 20.00 H ATOM 603 N SER A 42 11.930 12.091 31.803 1.00 20.00 N ATOM 604 CA SER A 42 11.785 12.719 30.500 1.00 20.00 C ATOM 605 C SER A 42 10.970 11.825 29.573 1.00 20.00 C ATOM 606 O SER A 42 10.866 10.612 29.773 1.00 20.00 O ATOM 607 CB SER A 42 13.155 13.008 29.876 1.00 20.00 C ATOM 608 OG SER A 42 13.844 11.806 29.580 1.00 20.00 O ATOM 609 H SER A 42 12.512 11.253 31.786 1.00 20.00 H ATOM 610 HA SER A 42 11.256 13.665 30.611 1.00 20.00 H ATOM 611 HB2 SER A 42 13.012 13.571 28.953 1.00 20.00 H ATOM 612 HB3 SER A 42 13.748 13.593 30.579 1.00 20.00 H ATOM 613 HG SER A 42 13.983 11.289 30.401 1.00 20.00 H ATOM 614 N GLY A 43 10.393 12.444 28.553 1.00 20.00 N ATOM 615 CA GLY A 43 9.582 11.747 27.573 1.00 20.00 C ATOM 616 C GLY A 43 10.398 11.216 26.416 1.00 20.00 C ATOM 617 O GLY A 43 11.558 10.820 26.569 1.00 20.00 O ATOM 618 H GLY A 43 10.472 13.445 28.377 1.00 20.00 H ATOM 619 HA2 GLY A 43 9.075 10.909 28.052 1.00 20.00 H ATOM 620 HA3 GLY A 43 8.826 12.427 27.179 1.00 20.00 H ATOM 621 N LYS A 44 9.781 11.206 25.238 1.00 20.00 N ATOM 622 CA LYS A 44 10.456 10.720 24.044 1.00 20.00 C ATOM 623 C LYS A 44 11.490 11.732 23.568 1.00 20.00 C ATOM 624 O LYS A 44 11.233 12.939 23.529 1.00 20.00 O ATOM 625 CB LYS A 44 9.441 10.447 22.935 1.00 20.00 C ATOM 626 CG LYS A 44 8.511 9.279 23.222 1.00 20.00 C ATOM 627 CD LYS A 44 7.548 9.038 22.070 1.00 20.00 C ATOM 628 CE LYS A 44 6.605 7.883 22.366 1.00 20.00 C ATOM 629 NZ LYS A 44 5.648 7.642 21.251 1.00 20.00 N ATOM 630 H LYS A 44 8.825 11.525 25.081 1.00 20.00 H ATOM 631 HA LYS A 44 10.970 9.787 24.275 1.00 20.00 H ATOM 632 HB2 LYS A 44 8.825 11.335 22.796 1.00 20.00 H ATOM 633 HB3 LYS A 44 9.979 10.224 22.014 1.00 20.00 H ATOM 634 HG2 LYS A 44 9.103 8.375 23.368 1.00 20.00 H ATOM 635 HG3 LYS A 44 7.926 9.496 24.116 1.00 20.00 H ATOM 636 HD2 LYS A 44 6.951 9.935 21.907 1.00 20.00 H ATOM 637 HD3 LYS A 44 8.116 8.794 21.172 1.00 20.00 H ATOM 638 HE2 LYS A 44 7.188 6.975 22.516 1.00 20.00 H ATOM 639 HE3 LYS A 44 6.030 8.113 23.263 1.00 20.00 H ATOM 640 HZ1 LYS A 44 5.020 6.848 21.488 1.00 20.00 H ATOM 641 HZ2 LYS A 44 5.072 8.492 21.087 1.00 20.00 H ATOM 642 HZ3 LYS A 44 6.169 7.413 20.380 1.00 20.00 H ATOM 643 N MSE A 45 12.667 11.232 23.205 1.00 20.00 N ATOM 644 CA MSE A 45 13.750 12.084 22.728 1.00 20.00 C ATOM 645 C MSE A 45 14.469 11.434 21.550 1.00 20.00 C ATOM 646 O MSE A 45 14.707 10.226 21.546 1.00 20.00 O ATOM 647 CB MSE A 45 14.744 12.369 23.856 1.00 20.00 C ATOM 648 CG MSE A 45 14.167 13.178 25.008 1.00 20.00 C ATOM 649 SE MSE A 45 13.587 14.964 24.478 1.00 20.00 Se ATOM 650 CE MSE A 45 15.328 15.736 24.058 1.00 20.00 C ATOM 651 H MSE A 45 12.902 10.240 23.230 1.00 20.00 H ATOM 652 HA MSE A 45 13.333 13.034 22.397 1.00 20.00 H ATOM 653 HB2 MSE A 45 15.095 11.420 24.260 1.00 20.00 H ATOM 654 HB3 MSE A 45 15.586 12.928 23.447 1.00 20.00 H ATOM 655 HG2 MSE A 45 13.304 12.651 25.413 1.00 20.00 H ATOM 656 HG3 MSE A 45 14.930 13.289 25.779 1.00 20.00 H ATOM 657 HE1 MSE A 45 15.191 16.772 23.748 1.00 20.00 H ATOM 658 HE2 MSE A 45 15.958 15.694 24.947 1.00 20.00 H ATOM 659 HE3 MSE A 45 15.785 15.164 23.251 1.00 20.00 H ATOM 660 N TRP A 46 14.811 12.244 20.551 1.00 20.00 N ATOM 661 CA TRP A 46 15.502 11.764 19.364 1.00 20.00 C ATOM 662 C TRP A 46 16.489 12.822 18.896 1.00 20.00 C ATOM 663 O TRP A 46 16.250 14.024 19.038 1.00 20.00 O ATOM 664 CB TRP A 46 14.519 11.428 18.235 1.00 20.00 C ATOM 665 CG TRP A 46 13.649 10.245 18.531 1.00 20.00 C ATOM 666 CD1 TRP A 46 12.374 10.266 19.017 1.00 20.00 C ATOM 667 CD2 TRP A 46 13.990 8.864 18.360 1.00 20.00 C ATOM 668 NE1 TRP A 46 11.901 8.984 19.159 1.00 20.00 N ATOM 669 CE2 TRP A 46 12.874 8.105 18.762 1.00 20.00 C ATOM 670 CE3 TRP A 46 15.132 8.196 17.905 1.00 20.00 C ATOM 671 CZ2 TRP A 46 12.865 6.712 18.724 1.00 20.00 C ATOM 672 CZ3 TRP A 46 15.121 6.813 17.868 1.00 20.00 C ATOM 673 CH2 TRP A 46 13.995 6.086 18.275 1.00 20.00 C ATOM 674 H TRP A 46 14.620 13.246 20.538 1.00 20.00 H ATOM 675 HA TRP A 46 16.061 10.862 19.612 1.00 20.00 H ATOM 676 HB2 TRP A 46 13.869 12.287 18.067 1.00 20.00 H ATOM 677 HB3 TRP A 46 15.084 11.209 17.329 1.00 20.00 H ATOM 678 HD1 TRP A 46 11.818 11.160 19.255 1.00 20.00 H ATOM 679 HE1 TRP A 46 10.975 8.728 19.504 1.00 20.00 H ATOM 680 HE3 TRP A 46 16.004 8.749 17.590 1.00 20.00 H ATOM 681 HZ2 TRP A 46 11.999 6.148 19.037 1.00 20.00 H ATOM 682 HZ3 TRP A 46 15.996 6.285 17.519 1.00 20.00 H ATOM 683 HH2 TRP A 46 14.020 5.008 18.234 1.00 20.00 H ATOM 684 N GLY A 47 17.599 12.364 18.338 1.00 20.00 N ATOM 685 CA GLY A 47 18.624 13.262 17.848 1.00 20.00 C ATOM 686 C GLY A 47 19.960 12.565 17.762 1.00 20.00 C ATOM 687 O GLY A 47 20.127 11.422 18.188 1.00 20.00 O ATOM 688 H GLY A 47 17.815 11.375 18.212 1.00 20.00 H ATOM 689 HA2 GLY A 47 18.353 13.624 16.856 1.00 20.00 H ATOM 690 HA3 GLY A 47 18.717 14.116 18.519 1.00 20.00 H ATOM 691 N GLY A 48 20.923 13.285 17.193 1.00 20.00 N ATOM 692 CA GLY A 48 22.265 12.761 17.033 1.00 20.00 C ATOM 693 C GLY A 48 23.140 13.642 16.167 1.00 20.00 C ATOM 694 O GLY A 48 23.042 14.872 16.221 1.00 20.00 O ATOM 695 H GLY A 48 20.801 14.232 16.835 1.00 20.00 H ATOM 696 HA2 GLY A 48 22.735 12.665 18.012 1.00 20.00 H ATOM 697 HA3 GLY A 48 22.215 11.772 16.577 1.00 20.00 H ATOM 698 N LYS A 49 24.001 13.024 15.362 1.00 20.00 N ATOM 699 CA LYS A 49 24.899 13.751 14.478 1.00 20.00 C ATOM 700 C LYS A 49 25.048 12.977 13.176 1.00 20.00 C ATOM 701 O LYS A 49 24.644 11.816 13.066 1.00 20.00 O ATOM 702 CB LYS A 49 26.269 13.976 15.130 1.00 20.00 C ATOM 703 CG LYS A 49 26.242 14.927 16.315 1.00 20.00 C ATOM 704 CD LYS A 49 27.632 15.134 16.894 1.00 20.00 C ATOM 705 CE LYS A 49 27.602 16.069 18.092 1.00 20.00 C ATOM 706 NZ LYS A 49 28.956 16.272 18.678 1.00 20.00 N ATOM 707 H LYS A 49 24.099 12.010 15.302 1.00 20.00 H ATOM 708 HA LYS A 49 24.467 14.725 14.248 1.00 20.00 H ATOM 709 HB2 LYS A 49 26.651 13.017 15.482 1.00 20.00 H ATOM 710 HB3 LYS A 49 26.948 14.392 14.385 1.00 20.00 H ATOM 711 HG2 LYS A 49 25.859 15.895 15.991 1.00 20.00 H ATOM 712 HG3 LYS A 49 25.605 14.512 17.096 1.00 20.00 H ATOM 713 HD2 LYS A 49 28.033 14.174 17.219 1.00 20.00 H ATOM 714 HD3 LYS A 49 28.277 15.575 16.133 1.00 20.00 H ATOM 715 HE2 LYS A 49 27.218 17.040 17.779 1.00 20.00 H ATOM 716 HE3 LYS A 49 26.960 15.642 18.862 1.00 20.00 H ATOM 717 HZ1 LYS A 49 28.898 16.915 19.493 1.00 20.00 H ATOM 718 HZ2 LYS A 49 29.347 15.361 18.992 1.00 20.00 H ATOM 719 HZ3 LYS A 49 29.592 16.685 17.966 1.00 20.00 H ATOM 720 N GLY A 50 25.635 13.636 12.182 1.00 20.00 N ATOM 721 CA GLY A 50 25.845 13.027 10.883 1.00 20.00 C ATOM 722 C GLY A 50 26.940 13.709 10.086 1.00 20.00 C ATOM 723 O GLY A 50 28.030 13.960 10.599 1.00 20.00 O ATOM 724 H GLY A 50 25.976 14.595 12.251 1.00 20.00 H ATOM 725 HA2 GLY A 50 26.117 11.979 11.013 1.00 20.00 H ATOM 726 HA3 GLY A 50 24.921 13.073 10.307 1.00 20.00 H TER END """ pdb_str_poor_1="""\n CRYST1 41.392 28.519 38.664 90.00 90.00 90.00 P 1 SCALE1 0.024159 0.000000 0.000000 0.00000 SCALE2 0.000000 0.035064 0.000000 0.00000 SCALE3 0.000000 0.000000 0.025864 0.00000 ATOM 1 N TRP A 2 29.941 24.684 29.674 1.00 20.00 N ATOM 2 CA TRP A 2 28.492 24.830 29.738 1.00 20.00 C ATOM 3 C TRP A 2 28.020 25.942 28.807 1.00 20.00 C ATOM 4 O TRP A 2 27.970 27.109 29.195 1.00 20.00 O ATOM 5 CB TRP A 2 28.046 25.121 31.172 1.00 20.00 C ATOM 6 CG TRP A 2 28.600 26.400 31.723 1.00 20.00 C ATOM 7 CD1 TRP A 2 29.777 26.561 32.395 1.00 20.00 C ATOM 8 CD2 TRP A 2 27.999 27.698 31.652 1.00 20.00 C ATOM 9 NE1 TRP A 2 29.947 27.877 32.745 1.00 20.00 N ATOM 10 CE2 TRP A 2 28.869 28.597 32.300 1.00 20.00 C ATOM 11 CE3 TRP A 2 26.811 28.187 31.102 1.00 20.00 C ATOM 12 CZ2 TRP A 2 28.587 29.957 32.414 1.00 20.00 C ATOM 13 CZ3 TRP A 2 26.533 29.538 31.216 1.00 20.00 C ATOM 14 CH2 TRP A 2 27.417 30.406 31.867 1.00 20.00 C ATOM 15 HA TRP A 2 28.024 23.899 29.419 1.00 20.00 H ATOM 16 HB2 TRP A 2 26.958 25.191 31.196 1.00 20.00 H ATOM 17 HB3 TRP A 2 28.380 24.308 31.817 1.00 20.00 H ATOM 18 HD1 TRP A 2 30.475 25.766 32.618 1.00 20.00 H ATOM 19 HE1 TRP A 2 30.745 28.258 33.254 1.00 20.00 H ATOM 20 HE3 TRP A 2 26.122 27.524 30.599 1.00 20.00 H ATOM 21 HZ2 TRP A 2 29.267 30.629 32.916 1.00 20.00 H ATOM 22 HZ3 TRP A 2 25.618 29.929 30.796 1.00 20.00 H ATOM 23 HH2 TRP A 2 27.170 31.455 31.938 1.00 20.00 H ATOM 24 N ILE A 3 27.674 25.570 27.579 1.00 20.00 N ATOM 25 CA ILE A 3 27.205 26.516 26.579 1.00 20.00 C ATOM 26 C ILE A 3 25.724 26.260 26.313 1.00 20.00 C ATOM 27 O ILE A 3 25.144 25.277 26.774 1.00 20.00 O ATOM 28 CB ILE A 3 28.028 26.434 25.277 1.00 20.00 C ATOM 29 CG1 ILE A 3 27.727 27.633 24.375 1.00 20.00 C ATOM 30 CG2 ILE A 3 27.734 25.132 24.548 1.00 20.00 C ATOM 31 CD1 ILE A 3 28.177 28.958 24.952 1.00 20.00 C ATOM 32 H ILE A 3 27.708 24.606 27.246 1.00 20.00 H ATOM 33 HA ILE A 3 27.304 27.528 26.971 1.00 20.00 H ATOM 34 HB ILE A 3 29.086 26.454 25.536 1.00 20.00 H ATOM 35 HG12 ILE A 3 28.240 27.494 23.423 1.00 20.00 H ATOM 36 HG13 ILE A 3 26.652 27.696 24.207 1.00 20.00 H ATOM 37 HG21 ILE A 3 28.327 25.094 23.634 1.00 20.00 H ATOM 38 HG22 ILE A 3 27.998 24.297 25.196 1.00 20.00 H ATOM 39 HG23 ILE A 3 26.673 25.094 24.306 1.00 20.00 H ATOM 40 HD11 ILE A 3 27.926 29.754 24.249 1.00 20.00 H ATOM 41 HD12 ILE A 3 27.664 29.124 25.899 1.00 20.00 H ATOM 42 HD13 ILE A 3 29.254 28.930 25.111 1.00 20.00 H ATOM 43 N SER A 4 25.113 27.166 25.555 1.00 20.00 N ATOM 44 CA SER A 4 23.704 27.047 25.222 1.00 20.00 C ATOM 45 C SER A 4 23.503 26.043 24.090 1.00 20.00 C ATOM 46 O SER A 4 24.433 25.694 23.357 1.00 20.00 O ATOM 47 CB SER A 4 23.130 28.407 24.823 1.00 20.00 C ATOM 48 OG SER A 4 23.172 29.316 25.909 1.00 20.00 O ATOM 49 H SER A 4 25.567 27.989 25.160 1.00 20.00 H ATOM 50 HA SER A 4 23.158 26.689 26.095 1.00 20.00 H ATOM 51 HB2 SER A 4 23.719 28.812 23.999 1.00 20.00 H ATOM 52 HB3 SER A 4 22.094 28.276 24.510 1.00 20.00 H ATOM 53 HG SER A 4 22.801 30.181 25.635 1.00 20.00 H ATOM 54 N LYS A 5 22.264 25.579 23.955 1.00 20.00 N ATOM 55 CA LYS A 5 21.908 24.615 22.925 1.00 20.00 C ATOM 56 C LYS A 5 21.557 25.335 21.630 1.00 20.00 C ATOM 57 O LYS A 5 20.907 26.384 21.643 1.00 20.00 O ATOM 58 CB LYS A 5 20.730 23.752 23.378 1.00 20.00 C ATOM 59 CG LYS A 5 19.440 24.529 23.588 1.00 20.00 C ATOM 60 CD LYS A 5 18.614 24.591 22.313 1.00 20.00 C ATOM 61 CE LYS A 5 17.277 25.274 22.551 1.00 20.00 C ATOM 62 NZ LYS A 5 16.465 25.361 21.306 1.00 20.00 N ATOM 63 H LYS A 5 21.482 25.854 24.549 1.00 20.00 H ATOM 64 HA LYS A 5 22.759 23.960 22.733 1.00 20.00 H ATOM 65 HB2 LYS A 5 20.540 22.992 22.620 1.00 20.00 H ATOM 66 HB3 LYS A 5 20.988 23.274 24.322 1.00 20.00 H ATOM 67 HG2 LYS A 5 18.845 24.036 24.357 1.00 20.00 H ATOM 68 HG3 LYS A 5 19.679 25.548 23.891 1.00 20.00 H ATOM 69 HD2 LYS A 5 19.159 25.159 21.559 1.00 20.00 H ATOM 70 HD3 LYS A 5 18.423 23.578 21.959 1.00 20.00 H ATOM 71 HE2 LYS A 5 16.710 24.703 23.287 1.00 20.00 H ATOM 72 HE3 LYS A 5 17.452 26.287 22.914 1.00 20.00 H ATOM 73 HZ1 LYS A 5 15.559 25.832 21.504 1.00 20.00 H ATOM 74 HZ2 LYS A 5 16.978 25.907 20.584 1.00 20.00 H ATOM 75 HZ3 LYS A 5 16.276 24.407 20.937 1.00 20.00 H ATOM 76 N GLY A 6 21.990 24.766 20.516 1.00 20.00 N ATOM 77 CA GLY A 6 21.723 25.351 19.220 1.00 20.00 C ATOM 78 C GLY A 6 22.652 24.781 18.170 1.00 20.00 C ATOM 79 O GLY A 6 23.528 23.964 18.453 1.00 20.00 O ATOM 80 H GLY A 6 22.529 23.900 20.482 1.00 20.00 H ATOM 81 HA2 GLY A 6 20.693 25.144 18.927 1.00 20.00 H ATOM 82 HA3 GLY A 6 21.865 26.431 19.266 1.00 20.00 H ATOM 83 N CYS A 7 22.436 25.239 16.940 1.00 20.00 N ATOM 84 CA CYS A 7 23.239 24.795 15.814 1.00 20.00 C ATOM 85 C CYS A 7 24.608 25.471 15.834 1.00 20.00 C ATOM 86 O CYS A 7 24.859 26.415 16.588 1.00 20.00 O ATOM 87 CB CYS A 7 22.520 25.089 14.498 1.00 20.00 C ATOM 88 SG CYS A 7 22.282 26.849 14.158 1.00 20.00 S ATOM 89 H CYS A 7 21.713 25.916 16.696 1.00 20.00 H ATOM 90 HA CYS A 7 23.390 23.718 15.885 1.00 20.00 H ATOM 91 HB2 CYS A 7 23.104 24.669 13.679 1.00 20.00 H ATOM 92 HB3 CYS A 7 21.536 24.620 14.525 1.00 20.00 H ATOM 93 HG CYS A 7 21.665 26.981 13.022 1.00 20.00 H ATOM 94 N GLY A 8 25.501 24.973 14.988 1.00 20.00 N ATOM 95 CA GLY A 8 26.842 25.520 14.903 1.00 20.00 C ATOM 96 C GLY A 8 27.774 24.534 14.219 1.00 20.00 C ATOM 97 O GLY A 8 27.338 23.669 13.463 1.00 20.00 O ATOM 98 H GLY A 8 25.325 24.194 14.354 1.00 20.00 H ATOM 99 HA2 GLY A 8 26.828 26.447 14.330 1.00 20.00 H ATOM 100 HA3 GLY A 8 27.221 25.728 15.903 1.00 20.00 H ATOM 101 N TYR A 9 29.064 24.694 14.508 1.00 20.00 N ATOM 102 CA TYR A 9 30.099 23.839 13.943 1.00 20.00 C ATOM 103 C TYR A 9 31.151 23.568 15.006 1.00 20.00 C ATOM 104 O TYR A 9 31.586 24.491 15.701 1.00 20.00 O ATOM 105 CB TYR A 9 30.744 24.487 12.712 1.00 20.00 C ATOM 106 CG TYR A 9 31.477 25.775 13.014 1.00 20.00 C ATOM 107 CD1 TYR A 9 30.821 26.998 12.962 1.00 20.00 C ATOM 108 CD2 TYR A 9 32.824 25.768 13.349 1.00 20.00 C ATOM 109 CE1 TYR A 9 31.487 28.178 13.237 1.00 20.00 C ATOM 110 CE2 TYR A 9 33.498 26.943 13.624 1.00 20.00 C ATOM 111 CZ TYR A 9 32.825 28.144 13.567 1.00 20.00 C ATOM 112 OH TYR A 9 33.491 29.317 13.842 1.00 20.00 O ATOM 113 H TYR A 9 29.423 25.414 15.135 1.00 20.00 H ATOM 114 HA TYR A 9 29.661 22.888 13.642 1.00 20.00 H ATOM 115 HB2 TYR A 9 31.462 23.788 12.283 1.00 20.00 H ATOM 116 HB3 TYR A 9 29.965 24.710 11.983 1.00 20.00 H ATOM 117 HD1 TYR A 9 29.772 27.028 12.704 1.00 20.00 H ATOM 118 HD2 TYR A 9 33.355 24.829 13.394 1.00 20.00 H ATOM 119 HE1 TYR A 9 30.961 29.121 13.193 1.00 20.00 H ATOM 120 HE2 TYR A 9 34.546 26.920 13.883 1.00 20.00 H ATOM 121 HH TYR A 9 34.428 29.128 14.057 1.00 20.00 H ATOM 122 N CYS A 10 31.557 22.306 15.127 1.00 20.00 N ATOM 123 CA CYS A 10 32.560 21.900 16.106 1.00 20.00 C ATOM 124 C CYS A 10 33.411 20.798 15.497 1.00 20.00 C ATOM 125 O CYS A 10 32.883 19.764 15.078 1.00 20.00 O ATOM 126 CB CYS A 10 31.904 21.418 17.404 1.00 20.00 C ATOM 127 SG CYS A 10 30.906 19.922 17.220 1.00 20.00 S ATOM 128 H CYS A 10 31.205 21.537 14.557 1.00 20.00 H ATOM 129 HA CYS A 10 33.205 22.746 16.338 1.00 20.00 H ATOM 130 HB2 CYS A 10 32.686 21.207 18.134 1.00 20.00 H ATOM 131 HB3 CYS A 10 31.253 22.207 17.780 1.00 20.00 H ATOM 132 HG CYS A 10 30.401 19.605 18.374 1.00 20.00 H ATOM 133 N SER A 11 34.725 21.019 15.450 1.00 20.00 N ATOM 134 CA SER A 11 35.665 20.047 14.894 1.00 20.00 C ATOM 135 C SER A 11 35.354 19.739 13.432 1.00 20.00 C ATOM 136 O SER A 11 35.598 18.629 12.954 1.00 20.00 O ATOM 137 CB SER A 11 35.674 18.756 15.717 1.00 20.00 C ATOM 138 OG SER A 11 36.142 18.989 17.034 1.00 20.00 O ATOM 139 H SER A 11 35.172 21.870 15.792 1.00 20.00 H ATOM 140 HA SER A 11 36.668 20.471 14.935 1.00 20.00 H ATOM 141 HB2 SER A 11 34.658 18.362 15.768 1.00 20.00 H ATOM 142 HB3 SER A 11 36.329 18.032 15.232 1.00 20.00 H ATOM 143 HG SER A 11 36.140 18.152 17.544 1.00 20.00 H ATOM 144 N GLY A 12 34.815 20.720 12.711 1.00 20.00 N ATOM 145 CA GLY A 12 34.483 20.536 11.312 1.00 20.00 C ATOM 146 C GLY A 12 33.445 19.456 11.092 1.00 20.00 C ATOM 147 O GLY A 12 33.673 18.512 10.330 1.00 20.00 O ATOM 148 H GLY A 12 34.600 21.649 13.072 1.00 20.00 H ATOM 149 HA2 GLY A 12 34.097 21.471 10.907 1.00 20.00 H ATOM 150 HA3 GLY A 12 35.382 20.267 10.759 1.00 20.00 H ATOM 151 N SER A 13 32.298 19.583 11.755 1.00 20.00 N ATOM 152 CA SER A 13 31.226 18.608 11.625 1.00 20.00 C ATOM 153 C SER A 13 29.894 19.302 11.866 1.00 20.00 C ATOM 154 O SER A 13 29.820 20.336 12.535 1.00 20.00 O ATOM 155 CB SER A 13 31.406 17.440 12.602 1.00 20.00 C ATOM 156 OG SER A 13 30.340 16.512 12.490 1.00 20.00 O ATOM 157 H SER A 13 32.083 20.353 12.390 1.00 20.00 H ATOM 158 HA SER A 13 31.225 18.208 10.611 1.00 20.00 H ATOM 159 HB2 SER A 13 32.343 16.932 12.377 1.00 20.00 H ATOM 160 HB3 SER A 13 31.430 17.830 13.620 1.00 20.00 H ATOM 161 HG SER A 13 30.471 15.774 13.120 1.00 20.00 H ATOM 162 N TRP A 14 28.838 18.717 11.308 1.00 20.00 N ATOM 163 CA TRP A 14 27.503 19.277 11.460 1.00 20.00 C ATOM 164 C TRP A 14 27.025 19.139 12.901 1.00 20.00 C ATOM 165 O TRP A 14 27.332 18.165 13.594 1.00 20.00 O ATOM 166 CB TRP A 14 26.523 18.581 10.516 1.00 20.00 C ATOM 167 CG TRP A 14 26.374 17.115 10.783 1.00 20.00 C ATOM 168 CD1 TRP A 14 27.116 16.104 10.244 1.00 20.00 C ATOM 169 CD2 TRP A 14 25.421 16.493 11.654 1.00 20.00 C ATOM 170 NE1 TRP A 14 26.686 14.891 10.726 1.00 20.00 N ATOM 171 CE2 TRP A 14 25.646 15.102 11.595 1.00 20.00 C ATOM 172 CE3 TRP A 14 24.401 16.975 12.479 1.00 20.00 C ATOM 173 CZ2 TRP A 14 24.889 14.191 12.327 1.00 20.00 C ATOM 174 CZ3 TRP A 14 23.650 16.069 13.207 1.00 20.00 C ATOM 175 CH2 TRP A 14 23.898 14.693 13.125 1.00 20.00 C ATOM 176 H TRP A 14 28.875 17.864 10.751 1.00 20.00 H ATOM 177 HA TRP A 14 27.527 20.337 11.208 1.00 20.00 H ATOM 178 HB2 TRP A 14 25.541 19.041 10.624 1.00 20.00 H ATOM 179 HB3 TRP A 14 26.877 18.700 9.492 1.00 20.00 H ATOM 180 HD1 TRP A 14 27.925 16.238 9.541 1.00 20.00 H ATOM 181 HE1 TRP A 14 27.077 13.982 10.479 1.00 20.00 H ATOM 182 HE3 TRP A 14 24.204 18.035 12.548 1.00 20.00 H ATOM 183 HZ2 TRP A 14 25.077 13.129 12.267 1.00 20.00 H ATOM 184 HZ3 TRP A 14 22.859 16.428 13.848 1.00 20.00 H ATOM 185 HH2 TRP A 14 23.294 14.013 13.706 1.00 20.00 H ATOM 186 N CYS A 15 26.262 20.134 13.350 1.00 20.00 N ATOM 187 CA CYS A 15 25.724 20.153 14.703 1.00 20.00 C ATOM 188 C CYS A 15 24.343 20.785 14.679 1.00 20.00 C ATOM 189 O CYS A 15 24.171 21.884 14.142 1.00 20.00 O ATOM 190 CB CYS A 15 26.644 20.926 15.656 1.00 20.00 C ATOM 191 SG CYS A 15 26.801 22.686 15.271 1.00 20.00 S ATOM 192 H CYS A 15 25.999 20.947 12.793 1.00 20.00 H ATOM 193 HA CYS A 15 25.629 19.131 15.070 1.00 20.00 H ATOM 194 HB2 CYS A 15 26.248 20.842 16.668 1.00 20.00 H ATOM 195 HB3 CYS A 15 27.640 20.487 15.613 1.00 20.00 H ATOM 196 HG CYS A 15 27.599 23.239 16.136 1.00 20.00 H ATOM 197 N SER A 16 23.365 20.092 15.258 1.00 20.00 N ATOM 198 CA SER A 16 21.997 20.584 15.304 1.00 20.00 C ATOM 199 C SER A 16 21.307 20.011 16.532 1.00 20.00 C ATOM 200 O SER A 16 21.477 18.832 16.855 1.00 20.00 O ATOM 201 CB SER A 16 21.223 20.204 14.036 1.00 20.00 C ATOM 202 OG SER A 16 21.052 18.800 13.945 1.00 20.00 O ATOM 203 H SER A 16 23.494 19.184 15.705 1.00 20.00 H ATOM 204 HA SER A 16 22.005 21.670 15.390 1.00 20.00 H ATOM 205 HB2 SER A 16 20.242 20.679 14.064 1.00 20.00 H ATOM 206 HB3 SER A 16 21.779 20.550 13.165 1.00 20.00 H ATOM 207 HG SER A 16 20.556 18.575 13.129 1.00 20.00 H ATOM 208 N TRP A 17 20.530 20.852 17.211 1.00 20.00 N ATOM 209 CA TRP A 17 19.805 20.447 18.405 1.00 20.00 C ATOM 210 C TRP A 17 18.444 21.126 18.420 1.00 20.00 C ATOM 211 O TRP A 17 18.291 22.255 17.947 1.00 20.00 O ATOM 212 CB TRP A 17 20.580 20.799 19.683 1.00 20.00 C ATOM 213 CG TRP A 17 20.813 22.269 19.856 1.00 20.00 C ATOM 214 CD1 TRP A 17 21.875 22.990 19.393 1.00 20.00 C ATOM 215 CD2 TRP A 17 19.965 23.198 20.541 1.00 20.00 C ATOM 216 NE1 TRP A 17 21.740 24.311 19.747 1.00 20.00 N ATOM 217 CE2 TRP A 17 20.577 24.465 20.452 1.00 20.00 C ATOM 218 CE3 TRP A 17 18.748 23.084 21.220 1.00 20.00 C ATOM 219 CZ2 TRP A 17 20.012 25.607 21.017 1.00 20.00 C ATOM 220 CZ3 TRP A 17 18.190 24.219 21.780 1.00 20.00 C ATOM 221 CH2 TRP A 17 18.823 25.464 21.675 1.00 20.00 C ATOM 222 H TRP A 17 20.384 21.828 16.954 1.00 20.00 H ATOM 223 HA TRP A 17 19.650 19.369 18.385 1.00 20.00 H ATOM 224 HB2 TRP A 17 20.016 20.447 20.547 1.00 20.00 H ATOM 225 HB3 TRP A 17 21.553 20.310 19.651 1.00 20.00 H ATOM 226 HD1 TRP A 17 22.701 22.583 18.830 1.00 20.00 H ATOM 227 HE1 TRP A 17 22.400 25.056 19.521 1.00 20.00 H ATOM 228 HE3 TRP A 17 18.254 22.127 21.306 1.00 20.00 H ATOM 229 HZ2 TRP A 17 20.497 26.570 20.938 1.00 20.00 H ATOM 230 HZ3 TRP A 17 17.251 24.144 22.308 1.00 20.00 H ATOM 231 HH2 TRP A 17 18.360 26.330 22.124 1.00 20.00 H ATOM 232 N TRP A 18 17.455 20.423 18.969 1.00 20.00 N ATOM 233 CA TRP A 18 16.094 20.946 19.049 1.00 20.00 C ATOM 234 C TRP A 18 15.412 20.298 20.245 1.00 20.00 C ATOM 235 O TRP A 18 15.208 19.080 20.259 1.00 20.00 O ATOM 236 CB TRP A 18 15.322 20.671 17.761 1.00 20.00 C ATOM 237 CG TRP A 18 15.835 21.438 16.581 1.00 20.00 C ATOM 238 CD1 TRP A 18 15.443 22.681 16.177 1.00 20.00 C ATOM 239 CD2 TRP A 18 16.836 21.012 15.649 1.00 20.00 C ATOM 240 NE1 TRP A 18 16.137 23.055 15.053 1.00 20.00 N ATOM 241 CE2 TRP A 18 17.000 22.047 14.708 1.00 20.00 C ATOM 242 CE3 TRP A 18 17.612 19.855 15.520 1.00 20.00 C ATOM 243 CZ2 TRP A 18 17.906 21.962 13.653 1.00 20.00 C ATOM 244 CZ3 TRP A 18 18.510 19.772 14.470 1.00 20.00 C ATOM 245 CH2 TRP A 18 18.650 20.818 13.552 1.00 20.00 C ATOM 246 H TRP A 18 17.566 19.490 19.365 1.00 20.00 H ATOM 247 HA TRP A 18 16.126 22.023 19.211 1.00 20.00 H ATOM 248 HB2 TRP A 18 15.395 19.610 17.527 1.00 20.00 H ATOM 249 HB3 TRP A 18 14.278 20.947 17.910 1.00 20.00 H ATOM 250 HD1 TRP A 18 14.694 23.283 16.671 1.00 20.00 H ATOM 251 HE1 TRP A 18 16.030 23.939 14.555 1.00 20.00 H ATOM 252 HE3 TRP A 18 17.511 19.043 16.224 1.00 20.00 H ATOM 253 HZ2 TRP A 18 18.015 22.767 12.942 1.00 20.00 H ATOM 254 HZ3 TRP A 18 19.114 18.884 14.359 1.00 20.00 H ATOM 255 HH2 TRP A 18 19.360 20.721 12.745 1.00 20.00 H ATOM 256 N MET A 19 15.062 21.106 21.239 1.00 20.00 N ATOM 257 CA MET A 19 14.397 20.628 22.441 1.00 20.00 C ATOM 258 C MET A 19 12.894 20.867 22.346 1.00 20.00 C ATOM 259 O MET A 19 12.401 21.573 21.463 1.00 20.00 O ATOM 260 CB MET A 19 14.971 21.320 23.682 1.00 20.00 C ATOM 261 CG MET A 19 14.587 22.786 23.811 1.00 20.00 C ATOM 262 SD MET A 19 15.481 23.855 22.666 1.00 20.00 S ATOM 263 CE MET A 19 15.221 25.458 23.422 1.00 20.00 C ATOM 264 H MET A 19 15.230 22.112 21.239 1.00 20.00 H ATOM 265 HA MET A 19 14.576 19.557 22.542 1.00 20.00 H ATOM 266 HB2 MET A 19 14.606 20.802 24.569 1.00 20.00 H ATOM 267 HB3 MET A 19 16.059 21.262 23.644 1.00 20.00 H ATOM 268 HG2 MET A 19 13.522 22.892 23.607 1.00 20.00 H ATOM 269 HG3 MET A 19 14.806 23.121 24.825 1.00 20.00 H ATOM 270 HE1 MET A 19 15.720 26.218 22.821 1.00 20.00 H ATOM 271 HE2 MET A 19 14.151 25.660 23.466 1.00 20.00 H ATOM 272 HE3 MET A 19 15.639 25.448 24.429 1.00 20.00 H ATOM 273 N MSE A 20 12.164 20.264 23.279 1.00 20.00 N ATOM 274 CA MSE A 20 10.713 20.398 23.320 1.00 20.00 C ATOM 275 C MSE A 20 10.310 21.728 23.947 1.00 20.00 C ATOM 276 O MSE A 20 9.520 22.480 23.377 1.00 20.00 O ATOM 277 CB MSE A 20 10.091 19.239 24.103 1.00 20.00 C ATOM 278 CG MSE A 20 10.405 19.252 25.592 1.00 20.00 C ATOM 279 SE MSE A 20 9.952 17.578 26.487 1.00 20.00 Se ATOM 280 CE MSE A 20 11.625 16.619 26.201 1.00 20.00 C ATOM 281 H MSE A 20 12.548 19.676 24.018 1.00 20.00 H ATOM 282 HA MSE A 20 10.328 20.362 22.301 1.00 20.00 H ATOM 283 HB2 MSE A 20 9.008 19.284 23.992 1.00 20.00 H ATOM 284 HB3 MSE A 20 10.464 18.300 23.693 1.00 20.00 H ATOM 285 HG2 MSE A 20 11.471 19.427 25.727 1.00 20.00 H ATOM 286 HG3 MSE A 20 9.834 20.050 26.066 1.00 20.00 H ATOM 287 HE1 MSE A 20 12.429 17.149 26.711 1.00 20.00 H ATOM 288 HE2 MSE A 20 11.529 15.611 26.605 1.00 20.00 H ATOM 289 HE3 MSE A 20 11.830 16.574 25.131 1.00 20.00 H ATOM 290 N GLY A 21 10.860 22.012 25.125 1.00 20.00 N ATOM 291 CA GLY A 21 10.558 23.246 25.823 1.00 20.00 C ATOM 292 C GLY A 21 10.794 23.148 27.316 1.00 20.00 C ATOM 293 O GLY A 21 11.205 24.122 27.952 1.00 20.00 O ATOM 294 H GLY A 21 11.517 21.406 25.616 1.00 20.00 H ATOM 295 HA2 GLY A 21 11.182 24.047 25.428 1.00 20.00 H ATOM 296 HA3 GLY A 21 9.513 23.509 25.657 1.00 20.00 H ATOM 297 N MSE A 22 10.537 21.975 27.885 1.00 20.00 N ATOM 298 CA MSE A 22 10.726 21.759 29.315 1.00 20.00 C ATOM 299 C MSE A 22 12.209 21.661 29.655 1.00 20.00 C ATOM 300 O MSE A 22 12.986 21.053 28.919 1.00 20.00 O ATOM 301 CB MSE A 22 9.999 20.490 29.765 1.00 20.00 C ATOM 302 CG MSE A 22 10.595 19.202 29.217 1.00 20.00 C ATOM 303 SE MSE A 22 9.436 17.652 29.466 1.00 20.00 Se ATOM 304 CE MSE A 22 8.385 17.794 27.829 1.00 20.00 C ATOM 305 H MSE A 22 10.197 21.154 27.384 1.00 20.00 H ATOM 306 HA MSE A 22 10.299 22.603 29.856 1.00 20.00 H ATOM 307 HB2 MSE A 22 10.033 20.435 30.853 1.00 20.00 H ATOM 308 HB3 MSE A 22 8.962 20.545 29.431 1.00 20.00 H ATOM 309 HG2 MSE A 22 10.772 19.320 28.149 1.00 20.00 H ATOM 310 HG3 MSE A 22 11.536 19.001 29.730 1.00 20.00 H ATOM 311 HE1 MSE A 22 9.047 17.673 26.971 1.00 20.00 H ATOM 312 HE2 MSE A 22 7.626 17.011 27.827 1.00 20.00 H ATOM 313 HE3 MSE A 22 7.909 18.774 27.797 1.00 20.00 H ATOM 314 N GLY A 23 12.595 22.265 30.778 1.00 20.00 N ATOM 315 CA GLY A 23 13.970 22.254 31.225 1.00 20.00 C ATOM 316 C GLY A 23 14.298 21.022 32.047 1.00 20.00 C ATOM 317 O GLY A 23 13.564 20.032 32.071 1.00 20.00 O ATOM 318 H GLY A 23 11.965 22.772 31.399 1.00 20.00 H ATOM 319 HA2 GLY A 23 14.634 22.281 30.361 1.00 20.00 H ATOM 320 HA3 GLY A 23 14.161 23.137 31.836 1.00 20.00 H ATOM 321 N GLY A 24 15.435 21.095 32.734 1.00 20.00 N ATOM 322 CA GLY A 24 15.881 19.996 33.565 1.00 20.00 C ATOM 323 C GLY A 24 16.563 18.874 32.819 1.00 20.00 C ATOM 324 O GLY A 24 16.588 17.743 33.313 1.00 20.00 O ATOM 325 H GLY A 24 16.062 21.900 32.732 1.00 20.00 H ATOM 326 HA2 GLY A 24 16.579 20.376 34.311 1.00 20.00 H ATOM 327 HA3 GLY A 24 15.022 19.577 34.089 1.00 20.00 H ATOM 328 N ILE A 25 17.119 19.149 31.641 1.00 20.00 N ATOM 329 CA ILE A 25 17.807 18.148 30.830 1.00 20.00 C ATOM 330 C ILE A 25 19.181 18.719 30.504 1.00 20.00 C ATOM 331 O ILE A 25 19.335 19.470 29.534 1.00 20.00 O ATOM 332 CB ILE A 25 17.035 17.796 29.554 1.00 20.00 C ATOM 333 CG1 ILE A 25 16.803 19.052 28.711 1.00 20.00 C ATOM 334 CG2 ILE A 25 15.706 17.136 29.902 1.00 20.00 C ATOM 335 CD1 ILE A 25 17.966 19.409 27.808 1.00 20.00 C ATOM 336 H ILE A 25 17.109 20.076 31.215 1.00 20.00 H ATOM 337 HA ILE A 25 17.942 17.236 31.412 1.00 20.00 H ATOM 338 HB ILE A 25 17.630 17.092 28.972 1.00 20.00 H ATOM 339 HG12 ILE A 25 15.928 18.894 28.080 1.00 20.00 H ATOM 340 HG13 ILE A 25 16.630 19.898 29.376 1.00 20.00 H ATOM 341 HG21 ILE A 25 15.175 16.897 28.982 1.00 20.00 H ATOM 342 HG22 ILE A 25 15.896 16.222 30.465 1.00 20.00 H ATOM 343 HG23 ILE A 25 15.114 17.828 30.502 1.00 20.00 H ATOM 344 HD11 ILE A 25 17.716 20.311 27.248 1.00 20.00 H ATOM 345 HD12 ILE A 25 18.850 19.585 28.421 1.00 20.00 H ATOM 346 HD13 ILE A 25 18.150 18.583 27.120 1.00 20.00 H ATOM 347 N LYS A 26 20.180 18.367 31.306 1.00 20.00 N ATOM 348 CA LYS A 26 21.539 18.844 31.101 1.00 20.00 C ATOM 349 C LYS A 26 22.269 17.958 30.100 1.00 20.00 C ATOM 350 O LYS A 26 22.061 16.743 30.046 1.00 20.00 O ATOM 351 CB LYS A 26 22.305 18.875 32.424 1.00 20.00 C ATOM 352 CG LYS A 26 22.509 17.506 33.053 1.00 20.00 C ATOM 353 CD LYS A 26 23.801 16.863 32.578 1.00 20.00 C ATOM 354 CE LYS A 26 24.059 15.543 33.288 1.00 20.00 C ATOM 355 NZ LYS A 26 25.311 14.890 32.818 1.00 20.00 N ATOM 356 H LYS A 26 20.078 17.749 32.111 1.00 20.00 H ATOM 357 HA LYS A 26 21.507 19.858 30.701 1.00 20.00 H ATOM 358 HB2 LYS A 26 23.288 19.310 32.250 1.00 20.00 H ATOM 359 HB3 LYS A 26 21.751 19.489 33.135 1.00 20.00 H ATOM 360 HG2 LYS A 26 22.557 17.612 34.137 1.00 20.00 H ATOM 361 HG3 LYS A 26 21.680 16.855 32.774 1.00 20.00 H ATOM 362 HD2 LYS A 26 23.735 16.667 31.508 1.00 20.00 H ATOM 363 HD3 LYS A 26 24.635 17.532 32.789 1.00 20.00 H ATOM 364 HE2 LYS A 26 24.152 15.725 34.359 1.00 20.00 H ATOM 365 HE3 LYS A 26 23.229 14.865 33.094 1.00 20.00 H ATOM 366 HZ1 LYS A 26 25.455 13.993 33.323 1.00 20.00 H ATOM 367 HZ2 LYS A 26 25.250 14.698 31.797 1.00 20.00 H ATOM 368 HZ3 LYS A 26 26.126 15.513 32.997 1.00 20.00 H ATOM 369 N LYS A 27 23.132 18.583 29.303 1.00 20.00 N ATOM 370 CA LYS A 27 23.908 17.877 28.295 1.00 20.00 C ATOM 371 C LYS A 27 25.290 18.506 28.197 1.00 20.00 C ATOM 372 O LYS A 27 25.494 19.669 28.555 1.00 20.00 O ATOM 373 CB LYS A 27 23.215 17.905 26.926 1.00 20.00 C ATOM 374 CG LYS A 27 23.081 19.298 26.330 1.00 20.00 C ATOM 375 CD LYS A 27 24.287 19.656 25.477 1.00 20.00 C ATOM 376 CE LYS A 27 24.105 21.002 24.795 1.00 20.00 C ATOM 377 NZ LYS A 27 25.287 21.378 23.972 1.00 20.00 N ATOM 378 H LYS A 27 23.315 19.587 29.333 1.00 20.00 H ATOM 379 HA LYS A 27 24.027 16.836 28.597 1.00 20.00 H ATOM 380 HB2 LYS A 27 23.792 17.300 26.228 1.00 20.00 H ATOM 381 HB3 LYS A 27 22.212 17.491 27.033 1.00 20.00 H ATOM 382 HG2 LYS A 27 22.193 19.336 25.700 1.00 20.00 H ATOM 383 HG3 LYS A 27 23.004 20.028 27.136 1.00 20.00 H ATOM 384 HD2 LYS A 27 25.173 19.710 26.110 1.00 20.00 H ATOM 385 HD3 LYS A 27 24.419 18.898 24.705 1.00 20.00 H ATOM 386 HE2 LYS A 27 23.234 20.956 24.140 1.00 20.00 H ATOM 387 HE3 LYS A 27 23.961 21.771 25.555 1.00 20.00 H ATOM 388 HZ1 LYS A 27 25.127 22.301 23.521 1.00 20.00 H ATOM 389 HZ2 LYS A 27 26.134 21.436 24.572 1.00 20.00 H ATOM 390 HZ3 LYS A 27 25.445 20.664 23.232 1.00 20.00 H ATOM 391 N MET A 28 26.243 17.716 27.705 1.00 20.00 N ATOM 392 CA MET A 28 27.621 18.159 27.547 1.00 20.00 C ATOM 393 C MET A 28 28.151 17.636 26.219 1.00 20.00 C ATOM 394 O MET A 28 27.450 16.946 25.472 1.00 20.00 O ATOM 395 CB MET A 28 28.492 17.684 28.716 1.00 20.00 C ATOM 396 CG MET A 28 28.771 16.189 28.716 1.00 20.00 C ATOM 397 SD MET A 28 27.351 15.204 29.230 1.00 20.00 S ATOM 398 CE MET A 28 28.141 13.648 29.633 1.00 20.00 C ATOM 399 H MET A 28 26.087 16.754 27.405 1.00 20.00 H ATOM 400 HA MET A 28 27.644 19.249 27.530 1.00 20.00 H ATOM 401 HB2 MET A 28 29.451 18.199 28.669 1.00 20.00 H ATOM 402 HB3 MET A 28 27.988 17.928 29.651 1.00 20.00 H ATOM 403 HG2 MET A 28 29.048 15.879 27.708 1.00 20.00 H ATOM 404 HG3 MET A 28 29.589 15.981 29.406 1.00 20.00 H ATOM 405 HE1 MET A 28 27.381 12.940 29.966 1.00 20.00 H ATOM 406 HE2 MET A 28 28.642 13.264 28.743 1.00 20.00 H ATOM 407 HE3 MET A 28 28.869 13.814 30.426 1.00 20.00 H ATOM 408 N LYS A 29 29.407 17.972 25.924 1.00 20.00 N ATOM 409 CA LYS A 29 30.063 17.547 24.686 1.00 20.00 C ATOM 410 C LYS A 29 31.474 17.091 25.043 1.00 20.00 C ATOM 411 O LYS A 29 32.372 17.918 25.228 1.00 20.00 O ATOM 412 CB LYS A 29 30.085 18.673 23.658 1.00 20.00 C ATOM 413 CG LYS A 29 30.906 19.880 24.080 1.00 20.00 C ATOM 414 CD LYS A 29 32.354 19.750 23.636 1.00 20.00 C ATOM 415 CE LYS A 29 33.151 21.003 23.963 1.00 20.00 C ATOM 416 NZ LYS A 29 34.577 20.881 23.553 1.00 20.00 N ATOM 417 H LYS A 29 30.001 18.541 26.527 1.00 20.00 H ATOM 418 HA LYS A 29 29.524 16.701 24.259 1.00 20.00 H ATOM 419 HB2 LYS A 29 30.508 18.290 22.729 1.00 20.00 H ATOM 420 HB3 LYS A 29 29.063 19.010 23.487 1.00 20.00 H ATOM 421 HG2 LYS A 29 30.488 20.777 23.624 1.00 20.00 H ATOM 422 HG3 LYS A 29 30.889 19.965 25.166 1.00 20.00 H ATOM 423 HD2 LYS A 29 32.815 18.907 24.152 1.00 20.00 H ATOM 424 HD3 LYS A 29 32.387 19.596 22.558 1.00 20.00 H ATOM 425 HE2 LYS A 29 32.717 21.851 23.434 1.00 20.00 H ATOM 426 HE3 LYS A 29 33.120 21.175 25.038 1.00 20.00 H ATOM 427 HZ1 LYS A 29 35.091 21.753 23.792 1.00 20.00 H ATOM 428 HZ2 LYS A 29 35.022 20.080 24.047 1.00 20.00 H ATOM 429 HZ3 LYS A 29 34.640 20.721 22.527 1.00 20.00 H ATOM 430 N GLY A 30 31.663 15.779 25.137 1.00 20.00 N ATOM 431 CA GLY A 30 32.961 15.234 25.472 1.00 20.00 C ATOM 432 C GLY A 30 33.959 15.381 24.338 1.00 20.00 C ATOM 433 O GLY A 30 33.640 15.794 23.222 1.00 20.00 O ATOM 434 H GLY A 30 30.939 15.077 24.987 1.00 20.00 H ATOM 435 HA2 GLY A 30 33.356 15.748 26.348 1.00 20.00 H ATOM 436 HA3 GLY A 30 32.860 14.175 25.708 1.00 20.00 H ATOM 437 N TRP A 31 35.204 15.028 24.644 1.00 20.00 N ATOM 438 CA TRP A 31 36.278 15.111 23.666 1.00 20.00 C ATOM 439 C TRP A 31 36.183 13.959 22.673 1.00 20.00 C ATOM 440 O TRP A 31 35.806 12.840 23.031 1.00 20.00 O ATOM 441 CB TRP A 31 37.638 15.087 24.364 1.00 20.00 C ATOM 442 CG TRP A 31 37.894 13.826 25.133 1.00 20.00 C ATOM 443 CD1 TRP A 31 37.576 13.584 26.436 1.00 20.00 C ATOM 444 CD2 TRP A 31 38.522 12.635 24.644 1.00 20.00 C ATOM 445 NE1 TRP A 31 37.967 12.315 26.791 1.00 20.00 N ATOM 446 CE2 TRP A 31 38.550 11.712 25.707 1.00 20.00 C ATOM 447 CE3 TRP A 31 39.062 12.259 23.410 1.00 20.00 C ATOM 448 CZ2 TRP A 31 39.098 10.437 25.576 1.00 20.00 C ATOM 449 CZ3 TRP A 31 39.606 10.993 23.282 1.00 20.00 C ATOM 450 CH2 TRP A 31 39.619 10.098 24.358 1.00 20.00 C ATOM 451 H TRP A 31 35.498 14.683 25.558 1.00 20.00 H ATOM 452 HA TRP A 31 36.192 16.047 23.114 1.00 20.00 H ATOM 453 HB2 TRP A 31 38.421 15.185 23.613 1.00 20.00 H ATOM 454 HB3 TRP A 31 37.689 15.921 25.065 1.00 20.00 H ATOM 455 HD1 TRP A 31 37.087 14.286 27.095 1.00 20.00 H ATOM 456 HE1 TRP A 31 37.842 11.891 27.710 1.00 20.00 H ATOM 457 HE3 TRP A 31 39.057 12.943 22.574 1.00 20.00 H ATOM 458 HZ2 TRP A 31 39.109 9.744 26.403 1.00 20.00 H ATOM 459 HZ3 TRP A 31 40.028 10.691 22.334 1.00 20.00 H ATOM 460 HH2 TRP A 31 40.051 9.118 24.223 1.00 20.00 H ATOM 461 N GLY A 32 36.527 14.242 21.422 1.00 20.00 N ATOM 462 CA GLY A 32 36.470 13.212 20.397 1.00 20.00 C ATOM 463 C GLY A 32 35.033 12.832 20.097 1.00 20.00 C ATOM 464 O GLY A 32 34.158 13.692 19.945 1.00 20.00 O ATOM 465 H GLY A 32 36.844 15.154 21.093 1.00 20.00 H ATOM 466 HA2 GLY A 32 36.936 13.575 19.481 1.00 20.00 H ATOM 467 HA3 GLY A 32 37.004 12.324 20.735 1.00 20.00 H ATOM 468 N GLY A 33 34.781 11.528 20.010 1.00 20.00 N ATOM 469 CA GLY A 33 33.449 11.031 19.728 1.00 20.00 C ATOM 470 C GLY A 33 32.681 10.661 20.979 1.00 20.00 C ATOM 471 O GLY A 33 31.733 9.872 20.923 1.00 20.00 O ATOM 472 H GLY A 33 35.481 10.797 20.131 1.00 20.00 H ATOM 473 HA2 GLY A 33 32.884 11.792 19.190 1.00 20.00 H ATOM 474 HA3 GLY A 33 33.521 10.146 19.096 1.00 20.00 H ATOM 475 N MSE A 34 33.080 11.225 22.115 1.00 20.00 N ATOM 476 CA MSE A 34 32.417 10.946 23.383 1.00 20.00 C ATOM 477 C MSE A 34 31.285 11.937 23.631 1.00 20.00 C ATOM 478 O MSE A 34 31.515 13.142 23.733 1.00 20.00 O ATOM 479 CB MSE A 34 33.423 10.999 24.536 1.00 20.00 C ATOM 480 CG MSE A 34 33.973 12.389 24.820 1.00 20.00 C ATOM 481 SE MSE A 34 35.527 12.374 25.999 1.00 20.00 Se ATOM 482 CE MSE A 34 36.925 12.158 24.657 1.00 20.00 C ATOM 483 H MSE A 34 33.858 11.879 22.191 1.00 20.00 H ATOM 484 HA MSE A 34 31.998 9.940 23.348 1.00 20.00 H ATOM 485 HB2 MSE A 34 32.934 10.643 25.442 1.00 20.00 H ATOM 486 HB3 MSE A 34 34.265 10.351 24.295 1.00 20.00 H ATOM 487 HG2 MSE A 34 34.269 12.851 23.878 1.00 20.00 H ATOM 488 HG3 MSE A 34 33.195 12.985 25.297 1.00 20.00 H ATOM 489 HE1 MSE A 34 36.922 13.027 23.999 1.00 20.00 H ATOM 490 HE2 MSE A 34 37.889 12.075 25.159 1.00 20.00 H ATOM 491 HE3 MSE A 34 36.726 11.254 24.081 1.00 20.00 H ATOM 492 N ILE A 35 30.062 11.421 23.725 1.00 20.00 N ATOM 493 CA ILE A 35 28.875 12.234 23.958 1.00 20.00 C ATOM 494 C ILE A 35 28.143 11.659 25.162 1.00 20.00 C ATOM 495 O ILE A 35 27.606 10.546 25.092 1.00 20.00 O ATOM 496 CB ILE A 35 27.950 12.273 22.730 1.00 20.00 C ATOM 497 CG1 ILE A 35 27.525 10.855 22.341 1.00 20.00 C ATOM 498 CG2 ILE A 35 28.645 12.961 21.562 1.00 20.00 C ATOM 499 CD1 ILE A 35 26.332 10.335 23.118 1.00 20.00 C ATOM 500 H ILE A 35 29.861 10.424 23.643 1.00 20.00 H ATOM 501 HA ILE A 35 29.173 13.256 24.195 1.00 20.00 H ATOM 502 HB ILE A 35 27.057 12.844 22.987 1.00 20.00 H ATOM 503 HG12 ILE A 35 27.263 10.845 21.282 1.00 20.00 H ATOM 504 HG13 ILE A 35 28.358 10.174 22.520 1.00 20.00 H ATOM 505 HG21 ILE A 35 27.972 12.974 20.704 1.00 20.00 H ATOM 506 HG22 ILE A 35 28.897 13.982 21.846 1.00 20.00 H ATOM 507 HG23 ILE A 35 29.550 12.407 21.313 1.00 20.00 H ATOM 508 HD11 ILE A 35 26.101 9.326 22.777 1.00 20.00 H ATOM 509 HD12 ILE A 35 26.580 10.323 24.179 1.00 20.00 H ATOM 510 HD13 ILE A 35 25.480 10.991 22.942 1.00 20.00 H ATOM 511 N SER A 36 28.121 12.410 26.259 1.00 20.00 N ATOM 512 CA SER A 36 27.448 11.965 27.467 1.00 20.00 C ATOM 513 C SER A 36 25.941 12.179 27.351 1.00 20.00 C ATOM 514 O SER A 36 25.454 12.930 26.502 1.00 20.00 O ATOM 515 CB SER A 36 27.990 12.708 28.688 1.00 20.00 C ATOM 516 OG SER A 36 29.358 12.408 28.903 1.00 20.00 O ATOM 517 H SER A 36 28.560 13.327 26.339 1.00 20.00 H ATOM 518 HA SER A 36 27.631 10.900 27.608 1.00 20.00 H ATOM 519 HB2 SER A 36 27.885 13.781 28.525 1.00 20.00 H ATOM 520 HB3 SER A 36 27.420 12.408 29.568 1.00 20.00 H ATOM 521 HG SER A 36 29.689 12.891 29.688 1.00 20.00 H ATOM 522 N TRP A 37 25.202 11.502 28.227 1.00 20.00 N ATOM 523 CA TRP A 37 23.750 11.593 28.250 1.00 20.00 C ATOM 524 C TRP A 37 23.265 11.515 29.690 1.00 20.00 C ATOM 525 O TRP A 37 23.849 10.817 30.522 1.00 20.00 O ATOM 526 CB TRP A 37 23.101 10.479 27.418 1.00 20.00 C ATOM 527 CG TRP A 37 23.406 9.101 27.920 1.00 20.00 C ATOM 528 CD1 TRP A 37 24.463 8.314 27.565 1.00 20.00 C ATOM 529 CD2 TRP A 37 22.645 8.345 28.870 1.00 20.00 C ATOM 530 NE1 TRP A 37 24.407 7.115 28.235 1.00 20.00 N ATOM 531 CE2 TRP A 37 23.300 7.109 29.042 1.00 20.00 C ATOM 532 CE3 TRP A 37 21.473 8.593 29.592 1.00 20.00 C ATOM 533 CZ2 TRP A 37 22.823 6.126 29.905 1.00 20.00 C ATOM 534 CZ3 TRP A 37 21.002 7.615 30.449 1.00 20.00 C ATOM 535 CH2 TRP A 37 21.676 6.397 30.598 1.00 20.00 C ATOM 536 H TRP A 37 25.585 10.878 28.937 1.00 20.00 H ATOM 537 HA TRP A 37 23.442 12.553 27.837 1.00 20.00 H ATOM 538 HB2 TRP A 37 22.019 10.609 27.438 1.00 20.00 H ATOM 539 HB3 TRP A 37 23.464 10.548 26.392 1.00 20.00 H ATOM 540 HD1 TRP A 37 25.231 8.592 26.859 1.00 20.00 H ATOM 541 HE1 TRP A 37 25.079 6.354 28.144 1.00 20.00 H ATOM 542 HE3 TRP A 37 20.948 9.530 29.484 1.00 20.00 H ATOM 543 HZ2 TRP A 37 23.341 5.184 30.023 1.00 20.00 H ATOM 544 HZ3 TRP A 37 20.098 7.794 31.013 1.00 20.00 H ATOM 545 HH2 TRP A 37 21.281 5.654 31.275 1.00 20.00 H ATOM 546 N SER A 38 22.186 12.244 29.974 1.00 20.00 N ATOM 547 CA SER A 38 21.610 12.264 31.313 1.00 20.00 C ATOM 548 C SER A 38 20.202 12.845 31.281 1.00 20.00 C ATOM 549 O SER A 38 19.971 13.896 30.674 1.00 20.00 O ATOM 550 CB SER A 38 22.497 13.069 32.265 1.00 20.00 C ATOM 551 OG SER A 38 23.765 12.456 32.423 1.00 20.00 O ATOM 552 H SER A 38 21.692 12.828 29.300 1.00 20.00 H ATOM 553 HA SER A 38 21.547 11.243 31.690 1.00 20.00 H ATOM 554 HB2 SER A 38 22.636 14.070 31.858 1.00 20.00 H ATOM 555 HB3 SER A 38 22.009 13.128 33.239 1.00 20.00 H ATOM 556 HG SER A 38 24.320 12.984 33.035 1.00 20.00 H ATOM 557 N TRP A 39 19.257 12.170 31.931 1.00 20.00 N ATOM 558 CA TRP A 39 17.876 12.624 31.967 1.00 20.00 C ATOM 559 C TRP A 39 17.248 12.183 33.281 1.00 20.00 C ATOM 560 O TRP A 39 17.810 11.375 34.024 1.00 20.00 O ATOM 561 CB TRP A 39 17.079 12.086 30.774 1.00 20.00 C ATOM 562 CG TRP A 39 15.666 12.580 30.725 1.00 20.00 C ATOM 563 CD1 TRP A 39 14.543 11.892 31.084 1.00 20.00 C ATOM 564 CD2 TRP A 39 15.221 13.873 30.292 1.00 20.00 C ATOM 565 NE1 TRP A 39 13.428 12.675 30.901 1.00 20.00 N ATOM 566 CE2 TRP A 39 13.819 13.895 30.415 1.00 20.00 C ATOM 567 CE3 TRP A 39 15.875 15.012 29.811 1.00 20.00 C ATOM 568 CZ2 TRP A 39 13.057 15.011 30.076 1.00 20.00 C ATOM 569 CZ3 TRP A 39 15.117 16.119 29.474 1.00 20.00 C ATOM 570 CH2 TRP A 39 13.723 16.111 29.610 1.00 20.00 C ATOM 571 H TRP A 39 19.421 11.302 32.442 1.00 20.00 H ATOM 572 HA TRP A 39 17.855 13.714 31.928 1.00 20.00 H ATOM 573 HB2 TRP A 39 17.572 12.394 29.852 1.00 20.00 H ATOM 574 HB3 TRP A 39 17.051 10.998 30.831 1.00 20.00 H ATOM 575 HD1 TRP A 39 14.532 10.879 31.457 1.00 20.00 H ATOM 576 HE1 TRP A 39 12.468 12.393 31.094 1.00 20.00 H ATOM 577 HE3 TRP A 39 16.950 15.026 29.704 1.00 20.00 H ATOM 578 HZ2 TRP A 39 11.982 15.009 30.178 1.00 20.00 H ATOM 579 HZ3 TRP A 39 15.609 17.006 29.103 1.00 20.00 H ATOM 580 HH2 TRP A 39 13.162 16.992 29.337 1.00 20.00 H ATOM 581 N SER A 40 16.065 12.728 33.560 1.00 20.00 N ATOM 582 CA SER A 40 15.343 12.397 34.787 1.00 20.00 C ATOM 583 C SER A 40 13.867 12.690 34.557 1.00 20.00 C ATOM 584 O SER A 40 13.468 13.858 34.519 1.00 20.00 O ATOM 585 CB SER A 40 15.886 13.193 35.968 1.00 20.00 C ATOM 586 OG SER A 40 15.633 14.578 35.808 1.00 20.00 O ATOM 587 H SER A 40 15.583 13.398 32.961 1.00 20.00 H ATOM 588 HA SER A 40 15.457 11.335 35.003 1.00 20.00 H ATOM 589 HB2 SER A 40 15.401 12.848 36.881 1.00 20.00 H ATOM 590 HB3 SER A 40 16.963 13.036 36.035 1.00 20.00 H ATOM 591 HG SER A 40 15.988 15.075 36.575 1.00 20.00 H ATOM 592 N SER A 41 13.066 11.636 34.406 1.00 20.00 N ATOM 593 CA SER A 41 11.629 11.765 34.175 1.00 20.00 C ATOM 594 C SER A 41 11.356 12.569 32.902 1.00 20.00 C ATOM 595 O SER A 41 10.655 13.583 32.906 1.00 20.00 O ATOM 596 CB SER A 41 10.939 12.400 35.388 1.00 20.00 C ATOM 597 OG SER A 41 11.046 11.571 36.532 1.00 20.00 O ATOM 598 H SER A 41 13.388 10.668 34.438 1.00 20.00 H ATOM 599 HA SER A 41 11.206 10.770 34.036 1.00 20.00 H ATOM 600 HB2 SER A 41 11.410 13.359 35.601 1.00 20.00 H ATOM 601 HB3 SER A 41 9.884 12.548 35.157 1.00 20.00 H ATOM 602 HG SER A 41 10.600 11.993 37.296 1.00 20.00 H ATOM 603 N SER A 42 11.930 12.091 31.803 1.00 20.00 N ATOM 604 CA SER A 42 11.785 12.719 30.500 1.00 20.00 C ATOM 605 C SER A 42 10.970 11.825 29.573 1.00 20.00 C ATOM 606 O SER A 42 10.866 10.612 29.773 1.00 20.00 O ATOM 607 CB SER A 42 13.155 13.008 29.876 1.00 20.00 C ATOM 608 OG SER A 42 13.018 13.591 28.592 1.00 20.00 O ATOM 609 H SER A 42 12.512 11.253 31.786 1.00 20.00 H ATOM 610 HA SER A 42 11.256 13.665 30.611 1.00 20.00 H ATOM 611 HB2 SER A 42 13.700 13.698 30.522 1.00 20.00 H ATOM 612 HB3 SER A 42 13.707 12.072 29.784 1.00 20.00 H ATOM 613 HG SER A 42 13.902 13.769 28.209 1.00 20.00 H ATOM 614 N GLY A 43 10.393 12.444 28.553 1.00 20.00 N ATOM 615 CA GLY A 43 9.582 11.747 27.573 1.00 20.00 C ATOM 616 C GLY A 43 10.398 11.216 26.416 1.00 20.00 C ATOM 617 O GLY A 43 11.558 10.820 26.569 1.00 20.00 O ATOM 618 H GLY A 43 10.472 13.445 28.377 1.00 20.00 H ATOM 619 HA2 GLY A 43 9.075 10.909 28.052 1.00 20.00 H ATOM 620 HA3 GLY A 43 8.826 12.427 27.179 1.00 20.00 H ATOM 621 N LYS A 44 9.781 11.206 25.238 1.00 20.00 N ATOM 622 CA LYS A 44 10.456 10.720 24.044 1.00 20.00 C ATOM 623 C LYS A 44 11.490 11.732 23.568 1.00 20.00 C ATOM 624 O LYS A 44 11.233 12.939 23.529 1.00 20.00 O ATOM 625 CB LYS A 44 9.441 10.447 22.935 1.00 20.00 C ATOM 626 CG LYS A 44 8.710 11.688 22.447 1.00 20.00 C ATOM 627 CD LYS A 44 9.451 12.353 21.297 1.00 20.00 C ATOM 628 CE LYS A 44 8.667 13.530 20.738 1.00 20.00 C ATOM 629 NZ LYS A 44 9.389 14.205 19.625 1.00 20.00 N ATOM 630 H LYS A 44 8.825 11.525 25.081 1.00 20.00 H ATOM 631 HA LYS A 44 10.970 9.787 24.275 1.00 20.00 H ATOM 632 HB2 LYS A 44 9.961 10.011 22.082 1.00 20.00 H ATOM 633 HB3 LYS A 44 8.694 9.747 23.308 1.00 20.00 H ATOM 634 HG2 LYS A 44 7.717 11.406 22.097 1.00 20.00 H ATOM 635 HG3 LYS A 44 8.634 12.405 23.264 1.00 20.00 H ATOM 636 HD2 LYS A 44 10.413 12.720 21.653 1.00 20.00 H ATOM 637 HD3 LYS A 44 9.596 11.628 20.496 1.00 20.00 H ATOM 638 HE2 LYS A 44 7.711 13.174 20.356 1.00 20.00 H ATOM 639 HE3 LYS A 44 8.507 14.260 21.531 1.00 20.00 H ATOM 640 HZ1 LYS A 44 8.825 15.002 19.268 1.00 20.00 H ATOM 641 HZ2 LYS A 44 10.306 14.563 19.961 1.00 20.00 H ATOM 642 HZ3 LYS A 44 9.553 13.532 18.848 1.00 20.00 H ATOM 643 N MSE A 45 12.667 11.232 23.205 1.00 20.00 N ATOM 644 CA MSE A 45 13.750 12.084 22.728 1.00 20.00 C ATOM 645 C MSE A 45 14.469 11.434 21.550 1.00 20.00 C ATOM 646 O MSE A 45 14.707 10.226 21.546 1.00 20.00 O ATOM 647 CB MSE A 45 14.744 12.369 23.856 1.00 20.00 C ATOM 648 CG MSE A 45 15.539 11.154 24.310 1.00 20.00 C ATOM 649 SE MSE A 45 16.489 11.442 25.990 1.00 20.00 Se ATOM 650 CE MSE A 45 15.080 10.911 27.230 1.00 20.00 C ATOM 651 H MSE A 45 12.902 10.240 23.230 1.00 20.00 H ATOM 652 HA MSE A 45 13.333 13.034 22.397 1.00 20.00 H ATOM 653 HB2 MSE A 45 15.454 13.121 23.514 1.00 20.00 H ATOM 654 HB3 MSE A 45 14.195 12.748 24.718 1.00 20.00 H ATOM 655 HG2 MSE A 45 14.857 10.317 24.449 1.00 20.00 H ATOM 656 HG3 MSE A 45 16.277 10.909 23.546 1.00 20.00 H ATOM 657 HE1 MSE A 45 14.845 9.859 27.070 1.00 20.00 H ATOM 658 HE2 MSE A 45 15.431 11.063 28.251 1.00 20.00 H ATOM 659 HE3 MSE A 45 14.197 11.521 27.046 1.00 20.00 H ATOM 660 N TRP A 46 14.811 12.244 20.551 1.00 20.00 N ATOM 661 CA TRP A 46 15.502 11.764 19.364 1.00 20.00 C ATOM 662 C TRP A 46 16.489 12.822 18.896 1.00 20.00 C ATOM 663 O TRP A 46 16.250 14.024 19.038 1.00 20.00 O ATOM 664 CB TRP A 46 14.519 11.428 18.235 1.00 20.00 C ATOM 665 CG TRP A 46 13.723 12.606 17.764 1.00 20.00 C ATOM 666 CD1 TRP A 46 12.521 13.032 18.252 1.00 20.00 C ATOM 667 CD2 TRP A 46 14.071 13.512 16.710 1.00 20.00 C ATOM 668 NE1 TRP A 46 12.101 14.146 17.567 1.00 20.00 N ATOM 669 CE2 TRP A 46 13.035 14.461 16.616 1.00 20.00 C ATOM 670 CE3 TRP A 46 15.160 13.612 15.837 1.00 20.00 C ATOM 671 CZ2 TRP A 46 13.053 15.497 15.684 1.00 20.00 C ATOM 672 CZ3 TRP A 46 15.176 14.642 14.913 1.00 20.00 C ATOM 673 CH2 TRP A 46 14.130 15.570 14.843 1.00 20.00 C ATOM 674 H TRP A 46 14.620 13.246 20.538 1.00 20.00 H ATOM 675 HA TRP A 46 16.061 10.862 19.612 1.00 20.00 H ATOM 676 HB2 TRP A 46 15.080 11.042 17.383 1.00 20.00 H ATOM 677 HB3 TRP A 46 13.819 10.672 18.590 1.00 20.00 H ATOM 678 HD1 TRP A 46 11.981 12.562 19.059 1.00 20.00 H ATOM 679 HE1 TRP A 46 11.234 14.656 17.740 1.00 20.00 H ATOM 680 HE3 TRP A 46 15.970 12.900 15.884 1.00 20.00 H ATOM 681 HZ2 TRP A 46 12.249 16.215 15.627 1.00 20.00 H ATOM 682 HZ3 TRP A 46 16.011 14.730 14.233 1.00 20.00 H ATOM 683 HH2 TRP A 46 14.174 16.361 14.110 1.00 20.00 H ATOM 684 N GLY A 47 17.599 12.364 18.338 1.00 20.00 N ATOM 685 CA GLY A 47 18.624 13.262 17.848 1.00 20.00 C ATOM 686 C GLY A 47 19.960 12.565 17.762 1.00 20.00 C ATOM 687 O GLY A 47 20.127 11.422 18.188 1.00 20.00 O ATOM 688 H GLY A 47 17.815 11.375 18.212 1.00 20.00 H ATOM 689 HA2 GLY A 47 18.353 13.624 16.856 1.00 20.00 H ATOM 690 HA3 GLY A 47 18.717 14.116 18.519 1.00 20.00 H ATOM 691 N GLY A 48 20.923 13.285 17.193 1.00 20.00 N ATOM 692 CA GLY A 48 22.265 12.761 17.033 1.00 20.00 C ATOM 693 C GLY A 48 23.140 13.642 16.167 1.00 20.00 C ATOM 694 O GLY A 48 23.042 14.872 16.221 1.00 20.00 O ATOM 695 H GLY A 48 20.801 14.232 16.835 1.00 20.00 H ATOM 696 HA2 GLY A 48 22.735 12.665 18.012 1.00 20.00 H ATOM 697 HA3 GLY A 48 22.215 11.772 16.577 1.00 20.00 H ATOM 698 N LYS A 49 24.001 13.024 15.362 1.00 20.00 N ATOM 699 CA LYS A 49 24.899 13.751 14.478 1.00 20.00 C ATOM 700 C LYS A 49 25.048 12.977 13.176 1.00 20.00 C ATOM 701 O LYS A 49 24.644 11.816 13.066 1.00 20.00 O ATOM 702 CB LYS A 49 26.269 13.976 15.130 1.00 20.00 C ATOM 703 CG LYS A 49 27.039 12.696 15.411 1.00 20.00 C ATOM 704 CD LYS A 49 27.915 12.304 14.233 1.00 20.00 C ATOM 705 CE LYS A 49 28.765 11.085 14.553 1.00 20.00 C ATOM 706 NZ LYS A 49 29.614 10.676 13.400 1.00 20.00 N ATOM 707 H LYS A 49 24.099 12.010 15.302 1.00 20.00 H ATOM 708 HA LYS A 49 24.467 14.725 14.248 1.00 20.00 H ATOM 709 HB2 LYS A 49 26.877 14.590 14.465 1.00 20.00 H ATOM 710 HB3 LYS A 49 26.125 14.493 16.079 1.00 20.00 H ATOM 711 HG2 LYS A 49 27.680 12.845 16.280 1.00 20.00 H ATOM 712 HG3 LYS A 49 26.334 11.885 15.598 1.00 20.00 H ATOM 713 HD2 LYS A 49 27.283 12.065 13.378 1.00 20.00 H ATOM 714 HD3 LYS A 49 28.583 13.131 13.989 1.00 20.00 H ATOM 715 HE2 LYS A 49 29.421 11.317 15.393 1.00 20.00 H ATOM 716 HE3 LYS A 49 28.112 10.251 14.806 1.00 20.00 H ATOM 717 HZ1 LYS A 49 30.181 9.842 13.654 1.00 20.00 H ATOM 718 HZ2 LYS A 49 29.014 10.443 12.583 1.00 20.00 H ATOM 719 HZ3 LYS A 49 30.254 11.453 13.138 1.00 20.00 H ATOM 720 N GLY A 50 25.635 13.636 12.182 1.00 20.00 N ATOM 721 CA GLY A 50 25.845 13.027 10.883 1.00 20.00 C ATOM 722 C GLY A 50 26.940 13.709 10.086 1.00 20.00 C ATOM 723 O GLY A 50 28.030 13.960 10.599 1.00 20.00 O ATOM 724 H GLY A 50 25.976 14.595 12.251 1.00 20.00 H ATOM 725 HA2 GLY A 50 26.117 11.979 11.013 1.00 20.00 H ATOM 726 HA3 GLY A 50 24.921 13.073 10.307 1.00 20.00 H TER END """ def exercise(pdb_answer, pdb_poor, i_pdb=0, d_min=1., resolution_factor = 0.25): t = mmtbx.refinement.real_space.setup_test( pdb_answer = pdb_answer, pdb_poor = pdb_poor, i_pdb = i_pdb, d_min = d_min, resolution_factor = resolution_factor) # ph = t.ph_poor for i in [1,2,3]: result = mmtbx.refinement.real_space.fit_residues.run( pdb_hierarchy = ph, vdw_radii = t.vdw, crystal_symmetry = t.crystal_symmetry, map_data = t.target_map, backbone_sample = True, rotatable_hd = t.rotatable_hd, rotamer_manager = t.rotamer_manager, sin_cos_table = t.sin_cos_table, mon_lib_srv = t.mon_lib_srv) ph = result.pdb_hierarchy result.pdb_hierarchy.write_pdb_file(file_name = "refined_%s.pdb"%str(i_pdb), crystal_symmetry = t.crystal_symmetry) # mmtbx.refinement.real_space.check_sites_match( ph_answer = t.ph_answer, ph_refined = result.pdb_hierarchy, exclude_atom_names = ["CE1","CE2","CD1","CD2"], tol = 0.3) if(__name__ == "__main__"): t0 = time.time() inputs = [(pdb_str_answer_1,pdb_str_poor_1), ] for i_test, inp in enumerate(inputs): exercise( pdb_answer = inp[0], pdb_poor = inp[1]) print("Time: %6.4f"%(time.time()-t0))