Skip to content

Instantly share code, notes, and snippets.

@ChrisWellsWood

ChrisWellsWood/Anti-parallel Optimisation.ipynb

Last active April 25, 2023 13:40
Show Gist options
  • Star 1 You must be signed in to star a gist
  • Fork 0 You must be signed in to fork a gist
  • Save ChrisWellsWood/1457a5ea268d3522628ee8eadee5dd93 to your computer and use it in GitHub Desktop.
Save ChrisWellsWood/1457a5ea268d3522628ee8eadee5dd93 to your computer and use it in GitHub Desktop.
Download ZIP
A quick overview of how to use a custom specification with an optimizer in ISAMBARD.
Display the source blob
Display the rendered blob
Raw
Anti-parallel Optimisation.ipynb
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Raw
best_ap_dimer.pdb
HEADER ISAMBARD Model
ATOM 1 N GLU A 1 -6.026 -1.296 9.965 1.00 0.00 N
ATOM 2 CA GLU A 1 -5.585 -2.191 11.061 1.00 0.00 C
ATOM 3 C GLU A 1 -4.628 -1.419 11.970 1.00 0.00 C
ATOM 4 O GLU A 1 -4.654 -1.565 13.194 1.00 0.00 O
ATOM 5 CB GLU A 1 -4.922 -3.447 10.493 1.00 0.00 C
ATOM 6 CD GLU A 1 -5.183 -5.593 9.185 1.00 0.00 C
ATOM 7 CG GLU A 1 -5.885 -4.399 9.802 1.00 0.00 C
ATOM 8 OE1 GLU A 1 -3.936 -5.584 9.130 1.00 0.00 O
ATOM 9 OE2 GLU A 1 -5.881 -6.536 8.757 1.00 0.00 O
ATOM 10 N ILE A 2 -3.769 -0.637 11.353 1.00 0.00 N
ATOM 11 CA ILE A 2 -2.745 0.136 12.097 1.00 0.00 C
ATOM 12 C ILE A 2 -3.453 1.171 12.972 1.00 0.00 C
ATOM 13 O ILE A 2 -3.046 1.432 14.106 1.00 0.00 O
ATOM 14 CB ILE A 2 -1.741 0.808 11.142 1.00 0.00 C
ATOM 15 CD1 ILE A 2 -0.071 0.300 9.285 1.00 0.00 C
ATOM 16 CG1 ILE A 2 -0.894 -0.248 10.429 1.00 0.00 C
ATOM 17 CG2 ILE A 2 -0.880 1.811 11.894 1.00 0.00 C
ATOM 18 N ALA A 3 -4.491 1.791 12.423 1.00 0.00 N
ATOM 19 CA ALA A 3 -5.233 2.847 13.152 1.00 0.00 C
ATOM 20 C ALA A 3 -5.912 2.218 14.370 1.00 0.00 C
ATOM 21 O ALA A 3 -5.973 2.816 15.446 1.00 0.00 O
ATOM 22 CB ALA A 3 -6.246 3.513 12.234 1.00 0.00 C
ATOM 23 N ALA A 4 -6.471 1.040 14.201 1.00 0.00 N
ATOM 24 CA ALA A 4 -7.187 0.333 15.290 1.00 0.00 C
ATOM 25 C ALA A 4 -6.184 -0.021 16.389 1.00 0.00 C
ATOM 26 O ALA A 4 -6.490 0.056 17.580 1.00 0.00 O
ATOM 27 CB ALA A 4 -7.880 -0.909 14.750 1.00 0.00 C
ATOM 28 N LEU A 5 -5.016 -0.449 15.982 1.00 0.00 N
ATOM 29 CA LEU A 5 -3.953 -0.870 16.926 1.00 0.00 C
ATOM 30 C LEU A 5 -3.504 0.347 17.735 1.00 0.00 C
ATOM 31 O LEU A 5 -3.231 0.251 18.933 1.00 0.00 O
ATOM 32 CB LEU A 5 -2.782 -1.498 16.168 1.00 0.00 C
ATOM 33 CG LEU A 5 -3.053 -2.846 15.497 1.00 0.00 C
ATOM 34 CD1 LEU A 5 -1.869 -3.268 14.640 1.00 0.00 C
ATOM 35 CD2 LEU A 5 -3.361 -3.912 16.536 1.00 0.00 C
ATOM 36 N LYS A 6 -3.397 1.478 17.054 1.00 0.00 N
ATOM 37 CA LYS A 6 -2.922 2.724 17.703 1.00 0.00 C
ATOM 38 C LYS A 6 -3.944 3.147 18.760 1.00 0.00 C
ATOM 39 O LYS A 6 -3.585 3.621 19.839 1.00 0.00 O
ATOM 40 CB LYS A 6 -2.710 3.824 16.661 1.00 0.00 C
ATOM 41 CD LYS A 6 -1.383 4.706 14.722 1.00 0.00 C
ATOM 42 CE LYS A 6 -0.199 4.467 13.799 1.00 0.00 C
ATOM 43 CG LYS A 6 -1.527 3.584 15.737 1.00 0.00 C
ATOM 44 NZ LYS A 6 -0.071 5.537 12.771 1.00 0.00 N
ATOM 45 N GLN A 7 -5.222 3.023 18.439 1.00 0.00 N
ATOM 46 CA GLN A 7 -6.306 3.431 19.364 1.00 0.00 C
ATOM 47 C GLN A 7 -6.261 2.532 20.600 1.00 0.00 C
ATOM 48 O GLN A 7 -6.479 2.984 21.726 1.00 0.00 O
ATOM 49 CB GLN A 7 -7.665 3.350 18.666 1.00 0.00 C
ATOM 50 CD GLN A 7 -9.188 4.230 16.852 1.00 0.00 C
ATOM 51 CG GLN A 7 -7.865 4.390 17.575 1.00 0.00 C
ATOM 52 OE1 GLN A 7 -9.748 3.135 16.799 1.00 0.00 O
ATOM 53 NE2 GLN A 7 -9.692 5.324 16.294 1.00 0.00 N
ATOM 54 N GLU A 8 -6.034 1.260 20.394 1.00 0.00 N
ATOM 55 CA GLU A 8 -5.994 0.263 21.490 1.00 0.00 C
ATOM 56 C GLU A 8 -4.806 0.581 22.399 1.00 0.00 C
ATOM 57 O GLU A 8 -4.889 0.457 23.623 1.00 0.00 O
ATOM 58 CB GLU A 8 -5.898 -1.154 20.922 1.00 0.00 C
ATOM 59 CD GLU A 8 -7.000 -3.006 19.605 1.00 0.00 C
ATOM 60 CG GLU A 8 -7.154 -1.623 20.206 1.00 0.00 C
ATOM 61 OE1 GLU A 8 -5.862 -3.519 19.579 1.00 0.00 O
ATOM 62 OE2 GLU A 8 -8.018 -3.576 19.159 1.00 0.00 O
ATOM 63 N ILE A 9 -3.703 0.947 21.781 1.00 0.00 N
ATOM 64 CA ILE A 9 -2.454 1.237 22.526 1.00 0.00 C
ATOM 65 C ILE A 9 -2.681 2.471 23.401 1.00 0.00 C
ATOM 66 O ILE A 9 -2.204 2.544 24.535 1.00 0.00 O
ATOM 67 CB ILE A 9 -1.263 1.443 21.572 1.00 0.00 C
ATOM 68 CD1 ILE A 9 0.353 0.113 23.027 1.00 0.00 C
ATOM 69 CG1 ILE A 9 0.053 1.433 22.353 1.00 0.00 C
ATOM 70 CG2 ILE A 9 -1.437 2.723 20.770 1.00 0.00 C
ATOM 71 N ALA A 10 -3.378 3.459 22.852 1.00 0.00 N
ATOM 72 CA ALA A 10 -3.628 4.725 23.581 1.00 0.00 C
ATOM 73 C ALA A 10 -4.504 4.426 24.799 1.00 0.00 C
ATOM 74 O ALA A 10 -4.317 4.997 25.875 1.00 0.00 O
ATOM 75 CB ALA A 10 -4.284 5.745 22.663 1.00 0.00 C
ATOM 76 N ALA A 11 -5.492 3.576 24.630 1.00 0.00 N
ATOM 77 CA ALA A 11 -6.434 3.220 25.719 1.00 0.00 C
ATOM 78 C ALA A 11 -5.661 2.490 26.818 1.00 0.00 C
ATOM 79 O ALA A 11 -5.909 2.684 28.009 1.00 0.00 O
ATOM 80 CB ALA A 11 -7.571 2.366 25.179 1.00 0.00 C
ATOM 81 N LEU A 12 -4.767 1.625 26.411 1.00 0.00 N
ATOM 82 CA LEU A 12 -3.966 0.808 27.355 1.00 0.00 C
ATOM 83 C LEU A 12 -3.062 1.739 28.164 1.00 0.00 C
ATOM 84 O LEU A 12 -2.852 1.540 29.362 1.00 0.00 O
ATOM 85 CB LEU A 12 -3.150 -0.241 26.597 1.00 0.00 C
ATOM 86 CG LEU A 12 -3.945 -1.362 25.925 1.00 0.00 C
ATOM 87 CD1 LEU A 12 -3.035 -2.228 25.068 1.00 0.00 C
ATOM 88 CD2 LEU A 12 -4.660 -2.212 26.964 1.00 0.00 C
ATOM 89 N LYS A 13 -2.505 2.729 27.483 1.00 0.00 N
ATOM 90 CA LYS A 13 -1.566 3.675 28.132 1.00 0.00 C
ATOM 91 C LYS A 13 -2.328 4.476 29.189 1.00 0.00 C
ATOM 92 O LYS A 13 -1.808 4.764 30.268 1.00 0.00 O
ATOM 93 CB LYS A 13 -0.926 4.595 27.090 1.00 0.00 C
ATOM 94 CD LYS A 13 0.644 4.863 25.151 1.00 0.00 C
ATOM 95 CE LYS A 13 1.630 4.165 24.228 1.00 0.00 C
ATOM 96 CG LYS A 13 0.058 3.896 26.166 1.00 0.00 C
ATOM 97 NZ LYS A 13 2.181 5.091 23.201 1.00 0.00 N
ATOM 98 N LYS A 14 -3.546 4.881 28.868 1.00 0.00 N
ATOM 99 CA LYS A 14 -4.372 5.694 29.793 1.00 0.00 C
ATOM 100 C LYS A 14 -4.696 4.854 31.029 1.00 0.00 C
ATOM 101 O LYS A 14 -4.711 5.355 32.155 1.00 0.00 O
ATOM 102 CB LYS A 14 -5.647 6.172 29.094 1.00 0.00 C
ATOM 103 CD LYS A 14 -6.713 7.640 27.360 1.00 0.00 C
ATOM 104 CE LYS A 14 -6.476 8.690 26.288 1.00 0.00 C
ATOM 105 CG LYS A 14 -5.409 7.220 28.020 1.00 0.00 C
ATOM 106 NZ LYS A 14 -7.740 9.079 25.603 1.00 0.00 N
ATOM 107 N GLU A 15 -5.004 3.599 30.823 1.00 0.00 N
ATOM 108 CA GLU A 15 -5.372 2.672 31.919 1.00 0.00 C
ATOM 109 C GLU A 15 -4.157 2.480 32.828 1.00 0.00 C
ATOM 110 O GLU A 15 -4.283 2.401 34.052 1.00 0.00 O
ATOM 111 CB GLU A 15 -5.860 1.338 31.351 1.00 0.00 C
ATOM 112 CD GLU A 15 -7.620 0.093 30.034 1.00 0.00 C
ATOM 113 CG GLU A 15 -7.198 1.420 30.635 1.00 0.00 C
ATOM 114 OE1 GLU A 15 -6.788 -0.838 30.008 1.00 0.00 O
ATOM 115 OE2 GLU A 15 -8.782 -0.015 29.590 1.00 0.00 O
ATOM 116 N ASN A 16 -3.001 2.367 32.210 1.00 0.00 N
ATOM 117 CA ASN A 16 -1.741 2.127 32.955 1.00 0.00 C
ATOM 118 C ASN A 16 -1.448 3.346 33.830 1.00 0.00 C
ATOM 119 O ASN A 16 -0.982 3.220 34.964 1.00 0.00 O
ATOM 120 CB ASN A 16 -0.594 1.830 31.987 1.00 0.00 C
ATOM 121 CG ASN A 16 0.676 1.409 32.699 1.00 0.00 C
ATOM 122 OD1 ASN A 16 1.667 2.140 32.706 1.00 0.00 O
ATOM 123 ND2 ASN A 16 0.650 0.227 33.303 1.00 0.00 N
ATOM 124 N ALA A 17 -1.685 4.532 33.281 1.00 0.00 N
ATOM 125 CA ALA A 17 -1.399 5.790 34.010 1.00 0.00 C
ATOM 126 C ALA A 17 -2.321 5.873 35.228 1.00 0.00 C
ATOM 127 O ALA A 17 -1.919 6.318 36.304 1.00 0.00 O
ATOM 128 CB ALA A 17 -1.583 6.988 33.092 1.00 0.00 C
ATOM 129 N ALA A 18 -3.570 5.496 35.059 1.00 0.00 N
ATOM 130 CA ALA A 18 -4.575 5.553 36.147 1.00 0.00 C
ATOM 131 C ALA A 18 -4.164 4.572 37.247 1.00 0.00 C
ATOM 132 O ALA A 18 -4.312 4.850 38.438 1.00 0.00 O
ATOM 133 CB ALA A 18 -5.960 5.233 35.607 1.00 0.00 C
ATOM 134 N LEU A 19 -3.698 3.419 36.840 1.00 0.00 N
ATOM 135 CA LEU A 19 -3.297 2.347 37.784 1.00 0.00 C
ATOM 136 C LEU A 19 -2.093 2.832 38.593 1.00 0.00 C
ATOM 137 O LEU A 19 -1.982 2.564 39.791 1.00 0.00 O
ATOM 138 CB LEU A 19 -2.977 1.057 37.026 1.00 0.00 C
ATOM 139 CG LEU A 19 -4.158 0.355 36.353 1.00 0.00 C
ATOM 140 CD1 LEU A 19 -3.676 -0.806 35.496 1.00 0.00 C
ATOM 141 CD2 LEU A 19 -5.156 -0.133 37.392 1.00 0.00 C
ATOM 142 N LYS A 20 -1.183 3.511 37.912 1.00 0.00 N
ATOM 143 CA LYS A 20 0.060 3.994 38.561 1.00 0.00 C
ATOM 144 C LYS A 20 -0.312 5.036 39.618 1.00 0.00 C
ATOM 145 O LYS A 20 0.280 5.088 40.697 1.00 0.00 O
ATOM 146 CB LYS A 20 1.018 4.574 37.519 1.00 0.00 C
ATOM 147 CD LYS A 20 3.292 5.495 36.988 1.00 0.00 C
ATOM 148 CE LYS A 20 4.623 5.957 37.557 1.00 0.00 C
ATOM 149 CG LYS A 20 2.349 5.036 38.088 1.00 0.00 C
ATOM 150 NZ LYS A 20 5.557 6.409 36.490 1.00 0.00 N
ATOM 151 N TRP A 21 -1.261 5.900 39.297 1.00 0.00 N
ATOM 152 CA TRP A 21 -1.686 6.978 40.222 1.00 0.00 C
ATOM 153 C TRP A 21 -2.323 6.342 41.458 1.00 0.00 C
ATOM 154 O TRP A 21 -2.134 6.806 42.583 1.00 0.00 O
ATOM 155 CB TRP A 21 -2.657 7.932 39.523 1.00 0.00 C
ATOM 156 CG TRP A 21 -3.108 9.068 40.388 1.00 0.00 C
ATOM 157 CD1 TRP A 21 -2.475 10.265 40.565 1.00 0.00 C
ATOM 158 NE1 TRP A 21 -3.190 11.056 41.432 1.00 0.00 N
ATOM 159 CD2 TRP A 21 -4.291 9.116 41.196 1.00 0.00 C
ATOM 160 CE2 TRP A 21 -4.310 10.370 41.833 1.00 0.00 C
ATOM 161 CH2 TRP A 21 -6.340 9.857 42.923 1.00 0.00 C
ATOM 162 CZ2 TRP A 21 -5.332 10.752 42.700 1.00 0.00 C
ATOM 163 CE3 TRP A 21 -5.335 8.220 41.442 1.00 0.00 C
ATOM 164 CZ3 TRP A 21 -6.347 8.603 42.302 1.00 0.00 C
ATOM 165 N GLU A 22 -3.114 5.320 41.251 1.00 0.00 N
ATOM 166 CA GLU A 22 -3.826 4.621 42.348 1.00 0.00 C
ATOM 167 C GLU A 22 -2.794 3.954 43.257 1.00 0.00 C
ATOM 168 O GLU A 22 -2.940 3.932 44.481 1.00 0.00 O
ATOM 169 CB GLU A 22 -4.812 3.598 41.780 1.00 0.00 C
ATOM 170 CD GLU A 22 -6.925 3.172 40.464 1.00 0.00 C
ATOM 171 CG GLU A 22 -6.003 4.215 41.065 1.00 0.00 C
ATOM 172 OE1 GLU A 22 -6.542 1.984 40.438 1.00 0.00 O
ATOM 173 OE2 GLU A 22 -8.032 3.544 40.020 1.00 0.00 O
ATOM 174 N ILE A 23 -1.782 3.381 42.639 1.00 0.00 N
ATOM 175 CA ILE A 23 -0.729 2.650 43.384 1.00 0.00 C
ATOM 176 C ILE A 23 0.034 3.646 44.259 1.00 0.00 C
ATOM 177 O ILE A 23 0.409 3.341 45.393 1.00 0.00 O
ATOM 178 CB ILE A 23 0.223 1.904 42.430 1.00 0.00 C
ATOM 179 CD1 ILE A 23 0.322 -0.186 43.886 1.00 0.00 C
ATOM 180 CG1 ILE A 23 1.099 0.923 43.211 1.00 0.00 C
ATOM 181 CG2 ILE A 23 1.055 2.893 41.628 1.00 0.00 C
ATOM 182 N ALA A 24 0.298 4.826 43.710 1.00 0.00 N
ATOM 183 CA ALA A 24 1.070 5.860 44.439 1.00 0.00 C
ATOM 184 C ALA A 24 0.261 6.309 45.657 1.00 0.00 C
ATOM 185 O ALA A 24 0.810 6.553 46.733 1.00 0.00 O
ATOM 186 CB ALA A 24 1.387 7.030 43.521 1.00 0.00 C
ATOM 187 N ALA A 25 -1.033 6.472 45.488 1.00 0.00 N
ATOM 188 CA ALA A 25 -1.929 6.931 46.576 1.00 0.00 C
ATOM 189 C ALA A 25 -1.951 5.868 47.676 1.00 0.00 C
ATOM 190 O ALA A 25 -1.974 6.183 48.867 1.00 0.00 O
ATOM 191 CB ALA A 25 -3.325 7.199 46.035 1.00 0.00 C
ATOM 192 N LEU A 26 -1.993 4.625 47.269 1.00 0.00 N
ATOM 193 CA LEU A 26 -2.061 3.483 48.212 1.00 0.00 C
ATOM 194 C LEU A 26 -0.765 3.437 49.022 1.00 0.00 C
ATOM 195 O LEU A 26 -0.771 3.148 50.220 1.00 0.00 O
ATOM 196 CB LEU A 26 -2.290 2.174 47.453 1.00 0.00 C
ATOM 197 CG LEU A 26 -3.655 2.011 46.780 1.00 0.00 C
ATOM 198 CD1 LEU A 26 -3.685 0.755 45.923 1.00 0.00 C
ATOM 199 CD2 LEU A 26 -4.765 1.969 47.819 1.00 0.00 C
ATOM 200 N LYS A 27 0.343 3.689 48.341 1.00 0.00 N
ATOM 201 CA LYS A 27 1.675 3.627 48.990 1.00 0.00 C
ATOM 202 C LYS A 27 1.758 4.729 50.047 1.00 0.00 C
ATOM 203 O LYS A 27 2.320 4.537 51.126 1.00 0.00 O
ATOM 204 CB LYS A 27 2.786 3.770 47.948 1.00 0.00 C
ATOM 205 CD LYS A 27 4.039 2.785 46.008 1.00 0.00 C
ATOM 206 CE LYS A 27 4.182 1.586 45.086 1.00 0.00 C
ATOM 207 CG LYS A 27 2.928 2.571 47.024 1.00 0.00 C
ATOM 208 NZ LYS A 27 5.238 1.799 44.058 1.00 0.00 N
ATOM 209 N GLN A 28 1.241 5.905 49.726 1.00 0.00 N
ATOM 210 CA GLN A 28 1.290 7.063 50.651 1.00 0.00 C
ATOM 211 C GLN A 28 0.449 6.739 51.887 1.00 0.00 C
ATOM 212 O GLN A 28 0.811 7.086 53.012 1.00 0.00 O
ATOM 213 CB GLN A 28 0.790 8.329 49.952 1.00 0.00 C
ATOM 214 CD GLN A 28 3.046 9.053 49.078 1.00 0.00 C
ATOM 215 CG GLN A 28 1.606 8.729 48.734 1.00 0.00 C
ATOM 216 OE1 GLN A 28 3.321 10.012 49.799 1.00 0.00 O
ATOM 217 NE2 GLN A 28 3.971 8.253 48.562 1.00 0.00 N
TER
ATOM 218 N GLU B 1 -1.891 -5.868 52.981 1.00 0.00 N
ATOM 219 CA GLU B 1 -2.738 -5.341 51.885 1.00 0.00 C
ATOM 220 C GLU B 1 -1.874 -4.465 50.975 1.00 0.00 C
ATOM 221 O GLU B 1 -2.022 -4.476 49.752 1.00 0.00 O
ATOM 222 CB GLU B 1 -3.923 -4.557 52.453 1.00 0.00 C
ATOM 223 CD GLU B 1 -6.083 -4.603 53.761 1.00 0.00 C
ATOM 224 CG GLU B 1 -4.965 -5.421 53.144 1.00 0.00 C
ATOM 225 OE1 GLU B 1 -5.951 -3.362 53.816 1.00 0.00 O
ATOM 226 OE2 GLU B 1 -7.091 -5.204 54.190 1.00 0.00 O
ATOM 227 N ILE B 2 -1.011 -3.687 51.593 1.00 0.00 N
ATOM 228 CA ILE B 2 -0.141 -2.745 50.849 1.00 0.00 C
ATOM 229 C ILE B 2 0.819 -3.552 49.973 1.00 0.00 C
ATOM 230 O ILE B 2 1.119 -3.173 48.839 1.00 0.00 O
ATOM 231 CB ILE B 2 0.627 -1.812 51.804 1.00 0.00 C
ATOM 232 CD1 ILE B 2 0.288 -0.100 53.661 1.00 0.00 C
ATOM 233 CG1 ILE B 2 -0.339 -0.865 52.517 1.00 0.00 C
ATOM 234 CG2 ILE B 2 1.711 -1.055 51.051 1.00 0.00 C
ATOM 235 N ALA B 3 1.333 -4.646 50.523 1.00 0.00 N
ATOM 236 CA ALA B 3 2.311 -5.489 49.794 1.00 0.00 C
ATOM 237 C ALA B 3 1.618 -6.103 48.576 1.00 0.00 C
ATOM 238 O ALA B 3 2.207 -6.223 47.500 1.00 0.00 O
ATOM 239 CB ALA B 3 2.874 -6.563 50.713 1.00 0.00 C
ATOM 240 N ALA B 4 0.390 -6.542 48.745 1.00 0.00 N
ATOM 241 CA ALA B 4 -0.385 -7.185 47.657 1.00 0.00 C
ATOM 242 C ALA B 4 -0.637 -6.152 46.557 1.00 0.00 C
ATOM 243 O ALA B 4 -0.591 -6.464 45.366 1.00 0.00 O
ATOM 244 CB ALA B 4 -1.690 -7.750 48.198 1.00 0.00 C
ATOM 245 N LEU B 5 -0.947 -4.947 46.964 1.00 0.00 N
ATOM 246 CA LEU B 5 -1.262 -3.848 46.020 1.00 0.00 C
ATOM 247 C LEU B 5 -0.006 -3.522 45.210 1.00 0.00 C
ATOM 248 O LEU B 5 -0.074 -3.241 44.012 1.00 0.00 O
ATOM 249 CB LEU B 5 -1.771 -2.620 46.778 1.00 0.00 C
ATOM 250 CG LEU B 5 -3.138 -2.757 47.451 1.00 0.00 C
ATOM 251 CD1 LEU B 5 -3.441 -1.537 48.307 1.00 0.00 C
ATOM 252 CD2 LEU B 5 -4.231 -2.959 46.412 1.00 0.00 C
ATOM 253 N LYS B 6 1.131 -3.527 45.892 1.00 0.00 N
ATOM 254 CA LYS B 6 2.417 -3.178 45.243 1.00 0.00 C
ATOM 255 C LYS B 6 2.737 -4.237 44.186 1.00 0.00 C
ATOM 256 O LYS B 6 3.244 -3.927 43.106 1.00 0.00 O
ATOM 257 CB LYS B 6 3.533 -3.076 46.285 1.00 0.00 C
ATOM 258 CD LYS B 6 4.542 -1.842 48.224 1.00 0.00 C
ATOM 259 CE LYS B 6 4.422 -0.640 49.146 1.00 0.00 C
ATOM 260 CG LYS B 6 3.411 -1.875 47.209 1.00 0.00 C
ATOM 261 NZ LYS B 6 5.499 -0.618 50.173 1.00 0.00 N
ATOM 262 N GLN B 7 2.487 -5.496 44.507 1.00 0.00 N
ATOM 263 CA GLN B 7 2.786 -6.616 43.582 1.00 0.00 C
ATOM 264 C GLN B 7 1.895 -6.483 42.346 1.00 0.00 C
ATOM 265 O GLN B 7 2.323 -6.744 41.221 1.00 0.00 O
ATOM 266 CB GLN B 7 2.572 -7.960 44.281 1.00 0.00 C
ATOM 267 CD GLN B 7 3.298 -9.561 46.095 1.00 0.00 C
ATOM 268 CG GLN B 7 3.587 -8.261 45.372 1.00 0.00 C
ATOM 269 OE1 GLN B 7 2.153 -10.011 46.149 1.00 0.00 O
ATOM 270 NE2 GLN B 7 4.337 -10.170 46.654 1.00 0.00 N
ATOM 271 N GLU B 8 0.652 -6.130 42.552 1.00 0.00 N
ATOM 272 CA GLU B 8 -0.336 -5.992 41.456 1.00 0.00 C
ATOM 273 C GLU B 8 0.098 -4.842 40.546 1.00 0.00 C
ATOM 274 O GLU B 8 -0.033 -4.912 39.323 1.00 0.00 O
ATOM 275 CB GLU B 8 -1.737 -5.755 42.024 1.00 0.00 C
ATOM 276 CD GLU B 8 -3.689 -6.668 43.342 1.00 0.00 C
ATOM 277 CG GLU B 8 -2.327 -6.958 42.741 1.00 0.00 C
ATOM 278 OE1 GLU B 8 -4.087 -5.484 43.367 1.00 0.00 O
ATOM 279 OE2 GLU B 8 -4.357 -7.624 43.788 1.00 0.00 O
ATOM 280 N ILE B 9 0.571 -3.780 41.164 1.00 0.00 N
ATOM 281 CA ILE B 9 0.985 -2.566 40.420 1.00 0.00 C
ATOM 282 C ILE B 9 2.190 -2.914 39.544 1.00 0.00 C
ATOM 283 O ILE B 9 2.310 -2.447 38.410 1.00 0.00 O
ATOM 284 CB ILE B 9 1.309 -1.402 41.375 1.00 0.00 C
ATOM 285 CD1 ILE B 9 0.149 0.341 39.921 1.00 0.00 C
ATOM 286 CG1 ILE B 9 1.432 -0.091 40.595 1.00 0.00 C
ATOM 287 CG2 ILE B 9 2.566 -1.705 42.176 1.00 0.00 C
ATOM 288 N ALA B 10 3.103 -3.706 40.094 1.00 0.00 N
ATOM 289 CA ALA B 10 4.339 -4.079 39.365 1.00 0.00 C
ATOM 290 C ALA B 10 3.955 -4.922 38.147 1.00 0.00 C
ATOM 291 O ALA B 10 4.541 -4.792 37.071 1.00 0.00 O
ATOM 292 CB ALA B 10 5.290 -4.831 40.284 1.00 0.00 C
ATOM 293 N ALA B 11 3.010 -5.821 38.316 1.00 0.00 N
ATOM 294 CA ALA B 11 2.563 -6.724 37.228 1.00 0.00 C
ATOM 295 C ALA B 11 1.913 -5.882 36.128 1.00 0.00 C
ATOM 296 O ALA B 11 2.082 -6.148 34.937 1.00 0.00 O
ATOM 297 CB ALA B 11 1.601 -7.770 37.769 1.00 0.00 C
ATOM 298 N LEU B 12 1.141 -4.906 36.535 1.00 0.00 N
ATOM 299 CA LEU B 12 0.408 -4.029 35.591 1.00 0.00 C
ATOM 300 C LEU B 12 1.424 -3.222 34.781 1.00 0.00 C
ATOM 301 O LEU B 12 1.247 -2.993 33.583 1.00 0.00 O
ATOM 302 CB LEU B 12 -0.555 -3.113 36.349 1.00 0.00 C
ATOM 303 CG LEU B 12 -1.749 -3.792 37.021 1.00 0.00 C
ATOM 304 CD1 LEU B 12 -2.521 -2.799 37.877 1.00 0.00 C
ATOM 305 CD2 LEU B 12 -2.666 -4.419 35.982 1.00 0.00 C
ATOM 306 N LYS B 13 2.464 -2.765 35.463 1.00 0.00 N
ATOM 307 CA LYS B 13 3.499 -1.924 34.814 1.00 0.00 C
ATOM 308 C LYS B 13 4.220 -2.762 33.757 1.00 0.00 C
ATOM 309 O LYS B 13 4.558 -2.274 32.677 1.00 0.00 O
ATOM 310 CB LYS B 13 4.478 -1.379 35.856 1.00 0.00 C
ATOM 311 CD LYS B 13 4.901 0.157 37.796 1.00 0.00 C
ATOM 312 CE LYS B 13 4.304 1.207 38.718 1.00 0.00 C
ATOM 313 CG LYS B 13 3.880 -0.331 36.781 1.00 0.00 C
ATOM 314 NZ LYS B 13 5.280 1.663 39.746 1.00 0.00 N
ATOM 315 N LYS B 14 4.503 -4.015 34.078 1.00 0.00 N
ATOM 316 CA LYS B 14 5.230 -4.917 33.153 1.00 0.00 C
ATOM 317 C LYS B 14 4.362 -5.157 31.917 1.00 0.00 C
ATOM 318 O LYS B 14 4.859 -5.221 30.792 1.00 0.00 O
ATOM 319 CB LYS B 14 5.580 -6.232 33.852 1.00 0.00 C
ATOM 320 CD LYS B 14 6.936 -7.439 35.585 1.00 0.00 C
ATOM 321 CE LYS B 14 8.005 -7.307 36.657 1.00 0.00 C
ATOM 322 CG LYS B 14 6.647 -6.100 34.926 1.00 0.00 C
ATOM 323 NZ LYS B 14 8.268 -8.602 37.342 1.00 0.00 N
ATOM 324 N GLU B 15 3.083 -5.339 32.123 1.00 0.00 N
ATOM 325 CA GLU B 15 2.124 -5.613 31.027 1.00 0.00 C
ATOM 326 C GLU B 15 2.054 -4.386 30.117 1.00 0.00 C
ATOM 327 O GLU B 15 1.963 -4.503 28.894 1.00 0.00 O
ATOM 328 CB GLU B 15 0.747 -5.965 31.595 1.00 0.00 C
ATOM 329 CD GLU B 15 -0.667 -7.591 32.912 1.00 0.00 C
ATOM 330 CG GLU B 15 0.695 -7.304 32.311 1.00 0.00 C
ATOM 331 OE1 GLU B 15 -1.510 -6.670 32.938 1.00 0.00 O
ATOM 332 OE2 GLU B 15 -0.891 -8.736 33.357 1.00 0.00 O
ATOM 333 N ASN B 16 2.056 -3.223 30.735 1.00 0.00 N
ATOM 334 CA ASN B 16 1.941 -1.946 29.991 1.00 0.00 C
ATOM 335 C ASN B 16 3.183 -1.775 29.115 1.00 0.00 C
ATOM 336 O ASN B 16 3.104 -1.299 27.982 1.00 0.00 O
ATOM 337 CB ASN B 16 1.760 -0.776 30.960 1.00 0.00 C
ATOM 338 CG ASN B 16 1.465 0.530 30.248 1.00 0.00 C
ATOM 339 OD1 ASN B 16 2.290 1.444 30.241 1.00 0.00 O
ATOM 340 ND2 ASN B 16 0.286 0.621 29.645 1.00 0.00 N
ATOM 341 N ALA B 17 4.340 -2.128 29.665 1.00 0.00 N
ATOM 342 CA ALA B 17 5.621 -1.969 28.936 1.00 0.00 C
ATOM 343 C ALA B 17 5.611 -2.895 27.718 1.00 0.00 C
ATOM 344 O ALA B 17 6.095 -2.538 26.642 1.00 0.00 O
ATOM 345 CB ALA B 17 6.795 -2.272 29.854 1.00 0.00 C
ATOM 346 N ALA B 18 5.113 -4.100 27.887 1.00 0.00 N
ATOM 347 CA ALA B 18 5.070 -5.106 26.799 1.00 0.00 C
ATOM 348 C ALA B 18 4.135 -4.600 25.699 1.00 0.00 C
ATOM 349 O ALA B 18 4.397 -4.775 24.508 1.00 0.00 O
ATOM 350 CB ALA B 18 4.614 -6.452 27.340 1.00 0.00 C
ATOM 351 N LEU B 19 3.033 -4.022 26.106 1.00 0.00 N
ATOM 352 CA LEU B 19 2.007 -3.517 25.162 1.00 0.00 C
ATOM 353 C LEU B 19 2.608 -2.367 24.352 1.00 0.00 C
ATOM 354 O LEU B 19 2.354 -2.229 23.154 1.00 0.00 O
ATOM 355 CB LEU B 19 0.755 -3.070 25.920 1.00 0.00 C
ATOM 356 CG LEU B 19 -0.061 -4.176 26.592 1.00 0.00 C
ATOM 357 CD1 LEU B 19 -1.169 -3.581 27.449 1.00 0.00 C
ATOM 358 CD2 LEU B 19 -0.645 -5.120 25.553 1.00 0.00 C
ATOM 359 N LYS B 20 3.374 -1.528 25.034 1.00 0.00 N
ATOM 360 CA LYS B 20 3.979 -0.340 24.385 1.00 0.00 C
ATOM 361 C LYS B 20 4.978 -0.813 23.328 1.00 0.00 C
ATOM 362 O LYS B 20 5.089 -0.229 22.248 1.00 0.00 O
ATOM 363 CB LYS B 20 4.653 0.555 25.427 1.00 0.00 C
ATOM 364 CD LYS B 20 5.797 2.725 25.958 1.00 0.00 C
ATOM 365 CE LYS B 20 6.390 4.003 25.388 1.00 0.00 C
ATOM 366 CG LYS B 20 5.246 1.833 24.857 1.00 0.00 C
ATOM 367 NZ LYS B 20 6.934 4.887 26.456 1.00 0.00 N
ATOM 368 N TRP B 21 5.744 -1.843 23.649 1.00 0.00 N
ATOM 369 CA TRP B 21 6.775 -2.373 22.725 1.00 0.00 C
ATOM 370 C TRP B 21 6.079 -2.944 21.488 1.00 0.00 C
ATOM 371 O TRP B 21 6.560 -2.801 20.363 1.00 0.00 O
ATOM 372 CB TRP B 21 7.627 -3.434 23.425 1.00 0.00 C
ATOM 373 CG TRP B 21 8.714 -3.996 22.560 1.00 0.00 C
ATOM 374 CD1 TRP B 21 9.968 -3.485 22.385 1.00 0.00 C
ATOM 375 NE1 TRP B 21 10.684 -4.274 21.518 1.00 0.00 N
ATOM 376 CD2 TRP B 21 8.644 -5.178 21.753 1.00 0.00 C
ATOM 377 CE2 TRP B 21 9.891 -5.321 21.117 1.00 0.00 C
ATOM 378 CH2 TRP B 21 9.179 -7.290 20.027 1.00 0.00 C
ATOM 379 CZ2 TRP B 21 10.170 -6.376 20.250 1.00 0.00 C
ATOM 380 CE3 TRP B 21 7.649 -6.128 21.506 1.00 0.00 C
ATOM 381 CZ3 TRP B 21 7.930 -7.172 20.646 1.00 0.00 C
ATOM 382 N GLU B 22 4.984 -3.629 21.694 1.00 0.00 N
ATOM 383 CA GLU B 22 4.218 -4.269 20.598 1.00 0.00 C
ATOM 384 C GLU B 22 3.656 -3.175 19.688 1.00 0.00 C
ATOM 385 O GLU B 22 3.620 -3.319 18.465 1.00 0.00 O
ATOM 386 CB GLU B 22 3.103 -5.149 21.166 1.00 0.00 C
ATOM 387 CD GLU B 22 2.470 -7.208 22.484 1.00 0.00 C
ATOM 388 CG GLU B 22 3.599 -6.394 21.883 1.00 0.00 C
ATOM 389 OE1 GLU B 22 1.326 -6.709 22.510 1.00 0.00 O
ATOM 390 OE2 GLU B 22 2.730 -8.346 22.930 1.00 0.00 O
ATOM 391 N ILE B 23 3.186 -2.112 20.306 1.00 0.00 N
ATOM 392 CA ILE B 23 2.563 -0.991 19.562 1.00 0.00 C
ATOM 393 C ILE B 23 3.630 -0.331 18.686 1.00 0.00 C
ATOM 394 O ILE B 23 3.364 0.072 17.553 1.00 0.00 O
ATOM 395 CB ILE B 23 1.917 0.030 20.517 1.00 0.00 C
ATOM 396 CD1 ILE B 23 -0.154 0.338 19.063 1.00 0.00 C
ATOM 397 CG1 ILE B 23 1.027 1.000 19.737 1.00 0.00 C
ATOM 398 CG2 ILE B 23 2.985 0.760 21.318 1.00 0.00 C
ATOM 399 N ALA B 24 4.830 -0.185 19.236 1.00 0.00 N
ATOM 400 CA ALA B 24 5.936 0.481 18.507 1.00 0.00 C
ATOM 401 C ALA B 24 6.303 -0.370 17.289 1.00 0.00 C
ATOM 402 O ALA B 24 6.600 0.152 16.213 1.00 0.00 O
ATOM 403 CB ALA B 24 7.132 0.681 19.426 1.00 0.00 C
ATOM 404 N ALA B 25 6.337 -1.673 17.458 1.00 0.00 N
ATOM 405 CA ALA B 25 6.705 -2.610 16.370 1.00 0.00 C
ATOM 406 C ALA B 25 5.645 -2.527 15.270 1.00 0.00 C
ATOM 407 O ALA B 25 5.956 -2.581 14.079 1.00 0.00 O
ATOM 408 CB ALA B 25 6.834 -4.026 16.911 1.00 0.00 C
ATOM 409 N LEU B 26 4.404 -2.445 15.677 1.00 0.00 N
ATOM 410 CA LEU B 26 3.261 -2.400 14.733 1.00 0.00 C
ATOM 411 C LEU B 26 3.344 -1.105 13.923 1.00 0.00 C
ATOM 412 O LEU B 26 3.056 -1.083 12.725 1.00 0.00 O
ATOM 413 CB LEU B 26 1.936 -2.499 15.491 1.00 0.00 C
ATOM 414 CG LEU B 26 1.638 -3.841 16.164 1.00 0.00 C
ATOM 415 CD1 LEU B 26 0.385 -3.747 17.020 1.00 0.00 C
ATOM 416 CD2 LEU B 26 1.488 -4.942 15.125 1.00 0.00 C
ATOM 417 N LYS B 27 3.704 -0.028 14.605 1.00 0.00 N
ATOM 418 CA LYS B 27 3.774 1.303 13.956 1.00 0.00 C
ATOM 419 C LYS B 27 4.880 1.277 12.899 1.00 0.00 C
ATOM 420 O LYS B 27 4.744 1.855 11.819 1.00 0.00 O
ATOM 421 CB LYS B 27 4.025 2.395 14.998 1.00 0.00 C
ATOM 422 CD LYS B 27 3.168 3.739 16.937 1.00 0.00 C
ATOM 423 CE LYS B 27 1.988 4.000 17.859 1.00 0.00 C
ATOM 424 CG LYS B 27 2.846 2.654 15.922 1.00 0.00 C
ATOM 425 NZ LYS B 27 2.303 5.030 18.886 1.00 0.00 N
ATOM 426 N GLN B 28 5.998 0.646 13.220 1.00 0.00 N
ATOM 427 CA GLN B 28 7.155 0.580 12.296 1.00 0.00 C
ATOM 428 C GLN B 28 6.750 -0.225 11.059 1.00 0.00 C
ATOM 429 O GLN B 28 7.132 0.101 9.934 1.00 0.00 O
ATOM 430 CB GLN B 28 8.364 -0.044 12.996 1.00 0.00 C
ATOM 431 CD GLN B 28 9.309 2.130 13.870 1.00 0.00 C
ATOM 432 CG GLN B 28 8.843 0.729 14.214 1.00 0.00 C
ATOM 433 OE1 GLN B 28 10.291 2.308 13.149 1.00 0.00 O
ATOM 434 NE2 GLN B 28 8.604 3.130 14.386 1.00 0.00 N
TER
END
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment