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未验证 提交 dde08b36 编写于 作者: L liuTINA0907 提交者： GitHub
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add new models and helix files (#5569) 

Co-authored-by: Nliushuangqiao <liushuangqiao@beibeiMacBook-Pro.local>
上级 52970f04
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内联 并排
Showing with 5249 addition and 0 deletion
modelcenter/PP-HelixFold/APP/T1026.fasta 0 → 100644
浏览文件 @ dde08b36
>T1026 FBNSV, , 172 residues|
MVSNWNWSGKKGRRTPRRGYTRPFKSAVPTTRVVVHQSAVLKKDDVSGSEIKPEGDVARYKIRKVMLSCTLRMRPGELVNYLIVKCSSPIVNWSAAFTAPALMVKESCQDMITIIGKGKVESNGVAGSDCTKSFNKFIRLGAGISQTQHLYVVMYTSEAVKTVLEHRVYIEV
\ No newline at end of file
modelcenter/PP-HelixFold/APP/T1026_pred.pdb 0 → 100644
浏览文件 @ dde08b36
MODEL 1
ATOM 1 N MET A 1 58.068 -32.487 -11.491 1.00 39.61 N
ATOM 2 CA MET A 1 57.040 -33.489 -11.224 1.00 39.61 C
ATOM 3 C MET A 1 56.865 -33.704 -9.725 1.00 39.61 C
ATOM 4 CB MET A 1 57.389 -34.813 -11.905 1.00 39.61 C
ATOM 5 O MET A 1 57.717 -34.314 -9.077 1.00 39.61 O
ATOM 6 CG MET A 1 56.788 -34.966 -13.293 1.00 39.61 C
ATOM 7 SD MET A 1 57.079 -36.632 -14.005 1.00 39.61 S
ATOM 8 CE MET A 1 56.754 -36.292 -15.758 1.00 39.61 C
ATOM 9 N VAL A 2 56.517 -32.670 -8.963 1.00 46.35 N
ATOM 10 CA VAL A 2 56.450 -32.771 -7.509 1.00 46.35 C
ATOM 11 C VAL A 2 55.011 -33.042 -7.075 1.00 46.35 C
ATOM 12 CB VAL A 2 56.980 -31.491 -6.825 1.00 46.35 C
ATOM 13 O VAL A 2 54.094 -32.308 -7.451 1.00 46.35 O
ATOM 14 CG1 VAL A 2 57.008 -31.661 -5.307 1.00 46.35 C
ATOM 15 CG2 VAL A 2 58.371 -31.142 -7.353 1.00 46.35 C
ATOM 16 N SER A 3 54.577 -34.346 -7.145 1.00 50.49 N
ATOM 17 CA SER A 3 53.385 -35.055 -6.693 1.00 50.49 C
ATOM 18 C SER A 3 53.127 -34.813 -5.209 1.00 50.49 C
ATOM 19 CB SER A 3 53.520 -36.555 -6.957 1.00 50.49 C
ATOM 20 O SER A 3 54.042 -34.918 -4.390 1.00 50.49 O
ATOM 21 OG SER A 3 54.578 -37.107 -6.194 1.00 50.49 O
ATOM 22 N ASN A 4 52.475 -33.721 -4.839 1.00 48.58 N
ATOM 23 CA ASN A 4 51.815 -33.337 -3.596 1.00 48.58 C
ATOM 24 C ASN A 4 50.812 -34.394 -3.144 1.00 48.58 C
ATOM 25 CB ASN A 4 51.122 -31.981 -3.753 1.00 48.58 C
ATOM 26 O ASN A 4 49.621 -34.108 -3.006 1.00 48.58 O
ATOM 27 CG ASN A 4 52.046 -30.816 -3.458 1.00 48.58 C
ATOM 28 ND2 ASN A 4 51.489 -29.612 -3.420 1.00 48.58 N
ATOM 29 OD1 ASN A 4 53.252 -30.997 -3.267 1.00 48.58 O
ATOM 30 N TRP A 5 51.224 -35.649 -3.023 1.00 36.79 N
ATOM 31 CA TRP A 5 50.427 -36.726 -2.444 1.00 36.79 C
ATOM 32 C TRP A 5 50.544 -36.732 -0.923 1.00 36.79 C
ATOM 33 CB TRP A 5 50.863 -38.081 -3.008 1.00 36.79 C
ATOM 34 O TRP A 5 51.647 -36.823 -0.380 1.00 36.79 O
ATOM 35 CG TRP A 5 49.750 -39.078 -3.126 1.00 36.79 C
ATOM 36 CD1 TRP A 5 48.997 -39.597 -2.109 1.00 36.79 C
ATOM 37 CD2 TRP A 5 49.267 -39.680 -4.330 1.00 36.79 C
ATOM 38 CE2 TRP A 5 48.218 -40.555 -3.969 1.00 36.79 C
ATOM 39 CE3 TRP A 5 49.618 -39.563 -5.682 1.00 36.79 C
ATOM 40 NE1 TRP A 5 48.074 -40.486 -2.610 1.00 36.79 N
ATOM 41 CH2 TRP A 5 47.882 -41.178 -6.228 1.00 36.79 C
ATOM 42 CZ2 TRP A 5 47.518 -41.310 -4.913 1.00 36.79 C
ATOM 43 CZ3 TRP A 5 48.920 -40.316 -6.619 1.00 36.79 C
ATOM 44 N ASN A 6 49.893 -35.858 -0.193 1.00 49.11 N
ATOM 45 CA ASN A 6 49.540 -35.771 1.220 1.00 49.11 C
ATOM 46 C ASN A 6 48.802 -37.020 1.691 1.00 49.11 C
ATOM 47 CB ASN A 6 48.696 -34.523 1.487 1.00 49.11 C
ATOM 48 O ASN A 6 47.947 -37.547 0.977 1.00 49.11 O
ATOM 49 CG ASN A 6 49.430 -33.487 2.315 1.00 49.11 C
ATOM 50 ND2 ASN A 6 48.781 -32.355 2.560 1.00 49.11 N
ATOM 51 OD1 ASN A 6 50.572 -33.703 2.731 1.00 49.11 O
ATOM 52 N TRP A 7 49.469 -38.042 2.327 1.00 48.83 N
ATOM 53 CA TRP A 7 49.471 -39.206 3.207 1.00 48.83 C
ATOM 54 C TRP A 7 48.211 -39.243 4.064 1.00 48.83 C
ATOM 55 CB TRP A 7 50.713 -39.201 4.103 1.00 48.83 C
ATOM 56 O TRP A 7 47.797 -40.310 4.526 1.00 48.83 O
ATOM 57 CG TRP A 7 51.215 -40.569 4.455 1.00 48.83 C
ATOM 58 CD1 TRP A 7 50.498 -41.592 5.012 1.00 48.83 C
ATOM 59 CD2 TRP A 7 52.546 -41.063 4.279 1.00 48.83 C
ATOM 60 CE2 TRP A 7 52.565 -42.394 4.750 1.00 48.83 C
ATOM 61 CE3 TRP A 7 53.726 -40.508 3.766 1.00 48.83 C
ATOM 62 NE1 TRP A 7 51.304 -42.692 5.192 1.00 48.83 N
ATOM 63 CH2 TRP A 7 54.860 -42.612 4.218 1.00 48.83 C
ATOM 64 CZ2 TRP A 7 53.720 -43.179 4.724 1.00 48.83 C
ATOM 65 CZ3 TRP A 7 54.875 -41.291 3.741 1.00 48.83 C
ATOM 66 N SER A 8 47.104 -38.526 3.663 1.00 54.35 N
ATOM 67 CA SER A 8 45.909 -38.802 4.454 1.00 54.35 C
ATOM 68 C SER A 8 44.648 -38.708 3.602 1.00 54.35 C
ATOM 69 CB SER A 8 45.811 -37.832 5.633 1.00 54.35 C
ATOM 70 O SER A 8 44.422 -37.701 2.927 1.00 54.35 O
ATOM 71 OG SER A 8 45.298 -36.580 5.213 1.00 54.35 O
ATOM 72 N GLY A 9 44.432 -39.457 2.515 1.00 50.38 N
ATOM 73 CA GLY A 9 43.245 -39.945 1.832 1.00 50.38 C
ATOM 74 C GLY A 9 42.008 -39.116 2.120 1.00 50.38 C
ATOM 75 O GLY A 9 40.913 -39.443 1.656 1.00 50.38 O
ATOM 76 N LYS A 10 42.209 -37.883 2.572 1.00 45.14 N
ATOM 77 CA LYS A 10 40.960 -37.153 2.772 1.00 45.14 C
ATOM 78 C LYS A 10 40.924 -35.885 1.924 1.00 45.14 C
ATOM 79 CB LYS A 10 40.773 -36.802 4.249 1.00 45.14 C
ATOM 80 O LYS A 10 41.865 -35.089 1.947 1.00 45.14 O
ATOM 81 CG LYS A 10 40.354 -37.980 5.116 1.00 45.14 C
ATOM 82 CD LYS A 10 39.962 -37.530 6.518 1.00 45.14 C
ATOM 83 CE LYS A 10 39.593 -38.713 7.403 1.00 45.14 C
ATOM 84 NZ LYS A 10 39.194 -38.275 8.774 1.00 45.14 N
ATOM 85 N LYS A 11 40.698 -35.956 0.642 1.00 47.16 N
ATOM 86 CA LYS A 11 40.280 -34.867 -0.236 1.00 47.16 C
ATOM 87 C LYS A 11 39.728 -33.694 0.568 1.00 47.16 C
ATOM 88 CB LYS A 11 39.233 -35.355 -1.238 1.00 47.16 C
ATOM 89 O LYS A 11 38.778 -33.854 1.337 1.00 47.16 O
ATOM 90 CG LYS A 11 39.781 -35.601 -2.636 1.00 47.16 C
ATOM 91 CD LYS A 11 38.672 -35.967 -3.614 1.00 47.16 C
ATOM 92 CE LYS A 11 39.230 -36.323 -4.986 1.00 47.16 C
ATOM 93 NZ LYS A 11 38.146 -36.680 -5.949 1.00 47.16 N
ATOM 94 N GLY A 12 40.559 -33.078 1.414 1.00 48.31 N
ATOM 95 CA GLY A 12 40.330 -31.770 2.008 1.00 48.31 C
ATOM 96 C GLY A 12 39.237 -30.982 1.311 1.00 48.31 C
ATOM 97 O GLY A 12 39.220 -30.887 0.082 1.00 48.31 O
ATOM 98 N ARG A 13 37.983 -31.383 1.452 1.00 50.02 N
ATOM 99 CA ARG A 13 36.767 -30.621 1.186 1.00 50.02 C
ATOM 100 C ARG A 13 37.016 -29.124 1.330 1.00 50.02 C
ATOM 101 CB ARG A 13 35.641 -31.059 2.125 1.00 50.02 C
ATOM 102 O ARG A 13 37.501 -28.667 2.368 1.00 50.02 O
ATOM 103 CG ARG A 13 34.262 -31.038 1.486 1.00 50.02 C
ATOM 104 CD ARG A 13 33.174 -31.423 2.479 1.00 50.02 C
ATOM 105 NE ARG A 13 31.852 -31.415 1.860 1.00 50.02 N
ATOM 106 NH1 ARG A 13 30.701 -31.796 3.826 1.00 50.02 N
ATOM 107 NH2 ARG A 13 29.560 -31.566 1.851 1.00 50.02 N
ATOM 108 CZ ARG A 13 30.707 -31.592 2.514 1.00 50.02 C
ATOM 109 N ARG A 14 37.658 -28.484 0.414 1.00 53.51 N
ATOM 110 CA ARG A 14 37.764 -27.047 0.181 1.00 53.51 C
ATOM 111 C ARG A 14 36.524 -26.317 0.687 1.00 53.51 C
ATOM 112 CB ARG A 14 37.972 -26.757 -1.307 1.00 53.51 C
ATOM 113 O ARG A 14 35.397 -26.711 0.381 1.00 53.51 O
ATOM 114 CG ARG A 14 39.421 -26.855 -1.756 1.00 53.51 C
ATOM 115 CD ARG A 14 39.590 -26.436 -3.210 1.00 53.51 C
ATOM 116 NE ARG A 14 40.950 -25.981 -3.486 1.00 53.51 N
ATOM 117 NH1 ARG A 14 41.096 -27.007 -5.550 1.00 53.51 N
ATOM 118 NH2 ARG A 14 42.865 -25.796 -4.739 1.00 53.51 N
ATOM 119 CZ ARG A 14 41.634 -26.262 -4.591 1.00 53.51 C
ATOM 120 N THR A 15 36.356 -26.071 1.936 1.00 54.37 N
ATOM 121 CA THR A 15 35.406 -25.099 2.465 1.00 54.37 C
ATOM 122 C THR A 15 35.247 -23.921 1.508 1.00 54.37 C
ATOM 123 CB THR A 15 35.847 -24.583 3.848 1.00 54.37 C
ATOM 124 O THR A 15 36.238 -23.356 1.040 1.00 54.37 O
ATOM 125 CG2 THR A 15 35.325 -25.483 4.963 1.00 54.37 C
ATOM 126 OG1 THR A 15 37.279 -24.552 3.905 1.00 54.37 O
ATOM 127 N PRO A 16 34.192 -23.891 0.573 1.00 53.09 N
ATOM 128 CA PRO A 16 33.920 -22.734 -0.283 1.00 53.09 C
ATOM 129 C PRO A 16 34.111 -21.405 0.443 1.00 53.09 C
ATOM 130 CB PRO A 16 32.457 -22.931 -0.687 1.00 53.09 C
ATOM 131 O PRO A 16 33.737 -21.276 1.611 1.00 53.09 O
ATOM 132 CG PRO A 16 31.985 -24.085 0.138 1.00 53.09 C
ATOM 133 CD PRO A 16 33.151 -24.624 0.916 1.00 53.09 C
ATOM 134 N ARG A 17 35.262 -20.879 0.486 1.00 53.48 N
ATOM 135 CA ARG A 17 35.590 -19.487 0.778 1.00 53.48 C
ATOM 136 C ARG A 17 34.346 -18.607 0.719 1.00 53.48 C
ATOM 137 CB ARG A 17 36.646 -18.967 -0.199 1.00 53.48 C
ATOM 138 O ARG A 17 33.631 -18.600 -0.285 1.00 53.48 O
ATOM 139 CG ARG A 17 38.077 -19.194 0.262 1.00 53.48 C
ATOM 140 CD ARG A 17 39.084 -18.571 -0.696 1.00 53.48 C
ATOM 141 NE ARG A 17 40.457 -18.893 -0.318 1.00 53.48 N
ATOM 142 NH1 ARG A 17 41.411 -17.982 -2.215 1.00 53.48 N
ATOM 143 NH2 ARG A 17 42.734 -18.945 -0.611 1.00 53.48 N
ATOM 144 CZ ARG A 17 41.531 -18.606 -1.049 1.00 53.48 C
ATOM 145 N ARG A 18 33.417 -18.710 1.625 1.00 51.50 N
ATOM 146 CA ARG A 18 32.375 -17.715 1.860 1.00 51.50 C
ATOM 147 C ARG A 18 32.776 -16.358 1.292 1.00 51.50 C
ATOM 148 CB ARG A 18 32.079 -17.590 3.356 1.00 51.50 C
ATOM 149 O ARG A 18 33.857 -15.847 1.594 1.00 51.50 O
ATOM 150 CG ARG A 18 31.017 -18.555 3.857 1.00 51.50 C
ATOM 151 CD ARG A 18 30.599 -18.243 5.287 1.00 51.50 C
ATOM 152 NE ARG A 18 29.792 -19.317 5.860 1.00 51.50 N
ATOM 153 NH1 ARG A 18 29.121 -18.106 7.709 1.00 51.50 N
ATOM 154 NH2 ARG A 18 28.406 -20.266 7.426 1.00 51.50 N
ATOM 155 CZ ARG A 18 29.108 -19.227 6.997 1.00 51.50 C
ATOM 156 N GLY A 19 32.946 -16.227 -0.001 1.00 48.14 N
ATOM 157 CA GLY A 19 33.000 -14.891 -0.572 1.00 48.14 C
ATOM 158 C GLY A 19 32.558 -13.810 0.395 1.00 48.14 C
ATOM 159 O GLY A 19 31.536 -13.953 1.070 1.00 48.14 O
ATOM 160 N TYR A 20 33.272 -13.646 1.488 1.00 49.08 N
ATOM 161 CA TYR A 20 33.205 -12.375 2.200 1.00 49.08 C
ATOM 162 C TYR A 20 32.337 -11.373 1.447 1.00 49.08 C
ATOM 163 CB TYR A 20 34.610 -11.799 2.404 1.00 49.08 C
ATOM 164 O TYR A 20 32.667 -10.976 0.327 1.00 49.08 O
ATOM 165 CG TYR A 20 35.252 -12.213 3.705 1.00 49.08 C
ATOM 166 CD1 TYR A 20 35.038 -11.484 4.873 1.00 49.08 C
ATOM 167 CD2 TYR A 20 36.075 -13.332 3.770 1.00 49.08 C
ATOM 168 CE1 TYR A 20 35.629 -11.861 6.075 1.00 49.08 C
ATOM 169 CE2 TYR A 20 36.672 -13.718 4.966 1.00 49.08 C
ATOM 170 OH TYR A 20 37.031 -13.355 7.297 1.00 49.08 O
ATOM 171 CZ TYR A 20 36.443 -12.978 6.111 1.00 49.08 C
ATOM 172 N THR A 21 31.121 -11.717 1.161 1.00 49.58 N
ATOM 173 CA THR A 21 30.170 -10.689 0.755 1.00 49.58 C
ATOM 174 C THR A 21 30.206 -9.508 1.721 1.00 49.58 C
ATOM 175 CB THR A 21 28.738 -11.251 0.680 1.00 49.58 C
ATOM 176 O THR A 21 30.431 -9.686 2.920 1.00 49.58 O
ATOM 177 CG2 THR A 21 28.495 -11.959 -0.649 1.00 49.58 C
ATOM 178 OG1 THR A 21 28.540 -12.183 1.749 1.00 49.58 O
ATOM 179 N ARG A 22 31.026 -8.521 1.438 1.00 51.01 N
ATOM 180 CA ARG A 22 30.993 -7.167 1.981 1.00 51.01 C
ATOM 181 C ARG A 22 29.797 -6.977 2.907 1.00 51.01 C
ATOM 182 CB ARG A 22 30.950 -6.135 0.851 1.00 51.01 C
ATOM 183 O ARG A 22 28.679 -7.376 2.576 1.00 51.01 O
ATOM 184 CG ARG A 22 32.306 -5.537 0.511 1.00 51.01 C
ATOM 185 CD ARG A 22 32.206 -4.520 -0.618 1.00 51.01 C
ATOM 186 NE ARG A 22 33.520 -4.017 -1.008 1.00 51.01 N
ATOM 187 NH1 ARG A 22 32.708 -2.461 -2.509 1.00 51.01 N
ATOM 188 NH2 ARG A 22 34.966 -2.670 -2.177 1.00 51.01 N
ATOM 189 CZ ARG A 22 33.729 -3.050 -1.897 1.00 51.01 C
ATOM 190 N PRO A 23 29.975 -6.825 4.225 1.00 48.13 N
ATOM 191 CA PRO A 23 28.895 -6.496 5.159 1.00 48.13 C
ATOM 192 C PRO A 23 27.912 -5.477 4.588 1.00 48.13 C
ATOM 193 CB PRO A 23 29.638 -5.920 6.368 1.00 48.13 C
ATOM 194 O PRO A 23 28.321 -4.529 3.914 1.00 48.13 O
ATOM 195 CG PRO A 23 31.081 -5.950 5.979 1.00 48.13 C
ATOM 196 CD PRO A 23 31.186 -6.477 4.577 1.00 48.13 C
ATOM 197 N PHE A 24 26.805 -5.911 4.010 1.00 49.27 N
ATOM 198 CA PHE A 24 25.656 -5.111 3.603 1.00 49.27 C
ATOM 199 C PHE A 24 25.540 -3.856 4.460 1.00 49.27 C
ATOM 200 CB PHE A 24 24.366 -5.932 3.699 1.00 49.27 C
ATOM 201 O PHE A 24 25.532 -3.935 5.690 1.00 49.27 O
ATOM 202 CG PHE A 24 23.173 -5.263 3.072 1.00 49.27 C
ATOM 203 CD1 PHE A 24 22.251 -4.579 3.855 1.00 49.27 C
ATOM 204 CD2 PHE A 24 22.972 -5.319 1.699 1.00 49.27 C
ATOM 205 CE1 PHE A 24 21.146 -3.958 3.278 1.00 49.27 C
ATOM 206 CE2 PHE A 24 21.870 -4.702 1.115 1.00 49.27 C
ATOM 207 CZ PHE A 24 20.957 -4.023 1.906 1.00 49.27 C
ATOM 208 N LYS A 25 26.277 -2.815 4.160 1.00 49.40 N
ATOM 209 CA LYS A 25 26.083 -1.518 4.803 1.00 49.40 C
ATOM 210 C LYS A 25 24.634 -1.057 4.684 1.00 49.40 C
ATOM 211 CB LYS A 25 27.018 -0.473 4.193 1.00 49.40 C
ATOM 212 O LYS A 25 24.033 -1.150 3.612 1.00 49.40 O
ATOM 213 CG LYS A 25 28.380 -0.392 4.867 1.00 49.40 C
ATOM 214 CD LYS A 25 29.224 0.736 4.289 1.00 49.40 C
ATOM 215 CE LYS A 25 30.620 0.760 4.897 1.00 49.40 C
ATOM 216 NZ LYS A 25 31.443 1.880 4.350 1.00 49.40 N
ATOM 217 N SER A 26 23.800 -1.274 5.722 1.00 47.55 N
ATOM 218 CA SER A 26 22.449 -0.743 5.866 1.00 47.55 C
ATOM 219 C SER A 26 22.321 0.629 5.212 1.00 47.55 C
ATOM 220 CB SER A 26 22.063 -0.651 7.343 1.00 47.55 C
ATOM 221 O SER A 26 23.128 1.524 5.473 1.00 47.55 O
ATOM 222 OG SER A 26 21.674 0.670 7.679 1.00 47.55 O
ATOM 223 N ALA A 27 22.338 0.710 3.924 1.00 53.34 N
ATOM 224 CA ALA A 27 22.067 1.962 3.223 1.00 53.34 C
ATOM 225 C ALA A 27 21.108 2.841 4.020 1.00 53.34 C
ATOM 226 CB ALA A 27 21.497 1.681 1.834 1.00 53.34 C
ATOM 227 O ALA A 27 20.144 2.344 4.609 1.00 53.34 O
ATOM 228 N VAL A 28 21.549 3.611 5.008 1.00 52.88 N
ATOM 229 CA VAL A 28 20.779 4.672 5.649 1.00 52.88 C
ATOM 230 C VAL A 28 19.689 5.165 4.701 1.00 52.88 C
ATOM 231 CB VAL A 28 21.684 5.849 6.079 1.00 52.88 C
ATOM 232 O VAL A 28 19.899 5.239 3.488 1.00 52.88 O
ATOM 233 CG1 VAL A 28 20.886 6.882 6.873 1.00 52.88 C
ATOM 234 CG2 VAL A 28 22.868 5.339 6.899 1.00 52.88 C
ATOM 235 N PRO A 29 18.448 5.111 5.200 1.00 55.11 N
ATOM 236 CA PRO A 29 17.440 5.679 4.302 1.00 55.11 C
ATOM 237 C PRO A 29 17.907 6.970 3.633 1.00 55.11 C
ATOM 238 CB PRO A 29 16.250 5.943 5.228 1.00 55.11 C
ATOM 239 O PRO A 29 18.492 7.834 4.291 1.00 55.11 O
ATOM 240 CG PRO A 29 16.670 5.396 6.554 1.00 55.11 C
ATOM 241 CD PRO A 29 18.128 5.042 6.485 1.00 55.11 C
ATOM 242 N THR A 30 18.004 6.991 2.314 1.00 57.54 N
ATOM 243 CA THR A 30 18.439 8.195 1.615 1.00 57.54 C
ATOM 244 C THR A 30 17.348 9.262 1.643 1.00 57.54 C
ATOM 245 CB THR A 30 18.821 7.887 0.155 1.00 57.54 C
ATOM 246 O THR A 30 17.642 10.459 1.645 1.00 57.54 O
ATOM 247 CG2 THR A 30 20.319 7.632 0.021 1.00 57.54 C
ATOM 248 OG1 THR A 30 18.109 6.723 -0.283 1.00 57.54 O
ATOM 249 N THR A 31 16.037 8.840 2.001 1.00 59.14 N
ATOM 250 CA THR A 31 15.049 9.913 1.960 1.00 59.14 C
ATOM 251 C THR A 31 14.782 10.456 3.361 1.00 59.14 C
ATOM 252 CB THR A 31 13.728 9.432 1.332 1.00 59.14 C
ATOM 253 O THR A 31 14.690 9.690 4.322 1.00 59.14 O
ATOM 254 CG2 THR A 31 13.914 9.077 -0.139 1.00 59.14 C
ATOM 255 OG1 THR A 31 13.265 8.273 2.037 1.00 59.14 O
ATOM 256 N ARG A 32 15.232 11.648 3.712 1.00 57.21 N
ATOM 257 CA ARG A 32 15.063 12.340 4.986 1.00 57.21 C
ATOM 258 C ARG A 32 13.589 12.589 5.284 1.00 57.21 C
ATOM 259 CB ARG A 32 15.828 13.665 4.984 1.00 57.21 C
ATOM 260 O ARG A 32 13.173 12.576 6.444 1.00 57.21 O
ATOM 261 CG ARG A 32 17.339 13.505 5.046 1.00 57.21 C
ATOM 262 CD ARG A 32 18.044 14.847 5.186 1.00 57.21 C
ATOM 263 NE ARG A 32 19.495 14.692 5.226 1.00 57.21 N
ATOM 264 NH1 ARG A 32 19.932 16.936 5.557 1.00 57.21 N
ATOM 265 NH2 ARG A 32 21.659 15.435 5.421 1.00 57.21 N
ATOM 266 CZ ARG A 32 20.359 15.688 5.401 1.00 57.21 C
ATOM 267 N VAL A 33 12.738 12.419 4.189 1.00 59.87 N
ATOM 268 CA VAL A 33 11.370 12.902 4.347 1.00 59.87 C
ATOM 269 C VAL A 33 10.391 11.738 4.207 1.00 59.87 C
ATOM 270 CB VAL A 33 11.035 14.006 3.320 1.00 59.87 C
ATOM 271 O VAL A 33 10.508 10.928 3.285 1.00 59.87 O
ATOM 272 CG1 VAL A 33 9.605 14.507 3.511 1.00 59.87 C
ATOM 273 CG2 VAL A 33 12.029 15.161 3.435 1.00 59.87 C
ATOM 274 N VAL A 34 9.610 11.548 5.187 1.00 64.60 N
ATOM 275 CA VAL A 34 8.479 10.627 5.179 1.00 64.60 C
ATOM 276 C VAL A 34 7.356 11.194 4.314 1.00 64.60 C
ATOM 277 CB VAL A 34 7.963 10.350 6.609 1.00 64.60 C
ATOM 278 O VAL A 34 6.986 12.362 4.454 1.00 64.60 O
ATOM 279 CG1 VAL A 34 6.745 9.429 6.574 1.00 64.60 C
ATOM 280 CG2 VAL A 34 9.071 9.743 7.467 1.00 64.60 C
ATOM 281 N VAL A 35 7.024 10.431 3.263 1.00 78.62 N
ATOM 282 CA VAL A 35 5.885 10.817 2.436 1.00 78.62 C
ATOM 283 C VAL A 35 4.583 10.487 3.164 1.00 78.62 C
ATOM 284 CB VAL A 35 5.919 10.116 1.060 1.00 78.62 C
ATOM 285 O VAL A 35 4.378 9.351 3.597 1.00 78.62 O
ATOM 286 CG1 VAL A 35 4.703 10.510 0.223 1.00 78.62 C
ATOM 287 CG2 VAL A 35 7.213 10.455 0.321 1.00 78.62 C
ATOM 288 N HIS A 36 3.821 11.601 3.295 1.00 82.98 N
ATOM 289 CA HIS A 36 2.542 11.506 3.989 1.00 82.98 C
ATOM 290 C HIS A 36 1.376 11.679 3.021 1.00 82.98 C
ATOM 291 CB HIS A 36 2.458 12.550 5.104 1.00 82.98 C
ATOM 292 O HIS A 36 1.274 12.704 2.342 1.00 82.98 O
ATOM 293 CG HIS A 36 1.173 12.509 5.869 1.00 82.98 C
ATOM 294 CD2 HIS A 36 0.044 13.246 5.750 1.00 82.98 C
ATOM 295 ND1 HIS A 36 0.951 11.626 6.903 1.00 82.98 N
ATOM 296 CE1 HIS A 36 -0.264 11.822 7.388 1.00 82.98 C
ATOM 297 NE2 HIS A 36 -0.835 12.800 6.706 1.00 82.98 N
ATOM 298 N GLN A 37 0.563 10.606 2.938 1.00 83.94 N
ATOM 299 CA GLN A 37 -0.613 10.628 2.075 1.00 83.94 C
ATOM 300 C GLN A 37 -1.863 10.194 2.836 1.00 83.94 C
ATOM 301 CB GLN A 37 -0.402 9.729 0.856 1.00 83.94 C
ATOM 302 O GLN A 37 -1.855 9.167 3.517 1.00 83.94 O
ATOM 303 CG GLN A 37 0.672 10.231 -0.100 1.00 83.94 C
ATOM 304 CD GLN A 37 0.842 9.337 -1.313 1.00 83.94 C
ATOM 305 NE2 GLN A 37 1.444 9.876 -2.368 1.00 83.94 N
ATOM 306 OE1 GLN A 37 0.437 8.170 -1.303 1.00 83.94 O
ATOM 307 N SER A 38 -2.842 11.041 2.739 1.00 85.51 N
ATOM 308 CA SER A 38 -4.112 10.711 3.377 1.00 85.51 C
ATOM 309 C SER A 38 -5.222 10.544 2.344 1.00 85.51 C
ATOM 310 CB SER A 38 -4.503 11.793 4.386 1.00 85.51 C
ATOM 311 O SER A 38 -5.223 11.217 1.312 1.00 85.51 O
ATOM 312 OG SER A 38 -4.697 13.038 3.738 1.00 85.51 O
ATOM 313 N ALA A 39 -6.045 9.520 2.516 1.00 85.50 N
ATOM 314 CA ALA A 39 -7.130 9.276 1.570 1.00 85.50 C
ATOM 315 C ALA A 39 -8.324 8.623 2.261 1.00 85.50 C
ATOM 316 CB ALA A 39 -6.644 8.401 0.417 1.00 85.50 C
ATOM 317 O ALA A 39 -8.178 8.018 3.326 1.00 85.50 O
ATOM 318 N VAL A 40 -9.447 8.898 1.681 1.00 84.07 N
ATOM 319 CA VAL A 40 -10.664 8.224 2.121 1.00 84.07 C
ATOM 320 C VAL A 40 -11.043 7.136 1.120 1.00 84.07 C
ATOM 321 CB VAL A 40 -11.833 9.219 2.295 1.00 84.07 C
ATOM 322 O VAL A 40 -11.257 7.418 -0.062 1.00 84.07 O
ATOM 323 CG1 VAL A 40 -13.099 8.492 2.744 1.00 84.07 C
ATOM 324 CG2 VAL A 40 -11.458 10.312 3.295 1.00 84.07 C
ATOM 325 N LEU A 41 -11.062 5.904 1.674 1.00 85.01 N
ATOM 326 CA LEU A 41 -11.386 4.774 0.810 1.00 85.01 C
ATOM 327 C LEU A 41 -12.881 4.474 0.846 1.00 85.01 C
ATOM 328 CB LEU A 41 -10.594 3.533 1.230 1.00 85.01 C
ATOM 329 O LEU A 41 -13.488 4.451 1.920 1.00 85.01 O
ATOM 330 CG LEU A 41 -9.073 3.684 1.278 1.00 85.01 C
ATOM 331 CD1 LEU A 41 -8.431 2.414 1.827 1.00 85.01 C
ATOM 332 CD2 LEU A 41 -8.524 4.010 -0.107 1.00 85.01 C
ATOM 333 N LYS A 42 -13.436 4.306 -0.313 1.00 85.86 N
ATOM 334 CA LYS A 42 -14.860 4.004 -0.421 1.00 85.86 C
ATOM 335 C LYS A 42 -15.127 2.521 -0.179 1.00 85.86 C
ATOM 336 CB LYS A 42 -15.393 4.415 -1.794 1.00 85.86 C
ATOM 337 O LYS A 42 -14.232 1.689 -0.341 1.00 85.86 O
ATOM 338 CG LYS A 42 -15.367 5.915 -2.044 1.00 85.86 C
ATOM 339 CD LYS A 42 -15.953 6.265 -3.406 1.00 85.86 C
ATOM 340 CE LYS A 42 -15.869 7.760 -3.684 1.00 85.86 C
ATOM 341 NZ LYS A 42 -16.416 8.105 -5.031 1.00 85.86 N
ATOM 342 N LYS A 43 -16.357 2.265 0.211 1.00 84.93 N
ATOM 343 CA LYS A 43 -16.750 0.886 0.485 1.00 84.93 C
ATOM 344 C LYS A 43 -16.627 0.021 -0.767 1.00 84.93 C
ATOM 345 CB LYS A 43 -18.181 0.831 1.022 1.00 84.93 C
ATOM 346 O LYS A 43 -17.067 0.418 -1.848 1.00 84.93 O
ATOM 347 CG LYS A 43 -18.637 -0.563 1.426 1.00 84.93 C
ATOM 348 CD LYS A 43 -20.077 -0.558 1.922 1.00 84.93 C
ATOM 349 CE LYS A 43 -20.556 -1.961 2.267 1.00 84.93 C
ATOM 350 NZ LYS A 43 -21.972 -1.963 2.741 1.00 84.93 N
ATOM 351 N ASP A 44 -16.058 -1.091 -0.651 1.00 79.93 N
ATOM 352 CA ASP A 44 -15.916 -2.133 -1.663 1.00 79.93 C
ATOM 353 C ASP A 44 -15.152 -1.617 -2.880 1.00 79.93 C
ATOM 354 CB ASP A 44 -17.289 -2.659 -2.088 1.00 79.93 C
ATOM 355 O ASP A 44 -15.414 -2.039 -4.008 1.00 79.93 O
ATOM 356 CG ASP A 44 -17.989 -3.443 -0.992 1.00 79.93 C
ATOM 357 OD1 ASP A 44 -17.304 -4.106 -0.183 1.00 79.93 O
ATOM 358 OD2 ASP A 44 -19.237 -3.401 -0.938 1.00 79.93 O
ATOM 359 N ASP A 45 -14.378 -0.603 -2.617 1.00 83.34 N
ATOM 360 CA ASP A 45 -13.573 -0.049 -3.701 1.00 83.34 C
ATOM 361 C ASP A 45 -12.103 -0.429 -3.542 1.00 83.34 C
ATOM 362 CB ASP A 45 -13.720 1.473 -3.755 1.00 83.34 C
ATOM 363 O ASP A 45 -11.644 -0.706 -2.431 1.00 83.34 O
ATOM 364 CG ASP A 45 -13.271 2.065 -5.079 1.00 83.34 C
ATOM 365 OD1 ASP A 45 -13.166 1.319 -6.077 1.00 83.34 O
ATOM 366 OD2 ASP A 45 -13.017 3.288 -5.125 1.00 83.34 O
ATOM 367 N VAL A 46 -11.451 -0.581 -4.744 1.00 83.48 N
ATOM 368 CA VAL A 46 -10.012 -0.826 -4.765 1.00 83.48 C
ATOM 369 C VAL A 46 -9.268 0.487 -5.000 1.00 83.48 C
ATOM 370 CB VAL A 46 -9.628 -1.858 -5.849 1.00 83.48 C
ATOM 371 O VAL A 46 -9.547 1.201 -5.966 1.00 83.48 O
ATOM 372 CG1 VAL A 46 -8.127 -2.143 -5.815 1.00 83.48 C
ATOM 373 CG2 VAL A 46 -10.424 -3.148 -5.663 1.00 83.48 C
ATOM 374 N SER A 47 -8.446 0.748 -4.012 1.00 85.08 N
ATOM 375 CA SER A 47 -7.643 1.959 -4.140 1.00 85.08 C
ATOM 376 C SER A 47 -6.158 1.660 -3.967 1.00 85.08 C
ATOM 377 CB SER A 47 -8.083 3.006 -3.116 1.00 85.08 C
ATOM 378 O SER A 47 -5.788 0.689 -3.302 1.00 85.08 O
ATOM 379 OG SER A 47 -7.878 2.534 -1.795 1.00 85.08 O
ATOM 380 N GLY A 48 -5.373 2.388 -4.713 1.00 86.12 N
ATOM 381 CA GLY A 48 -3.936 2.181 -4.633 1.00 86.12 C
ATOM 382 C GLY A 48 -3.145 3.476 -4.658 1.00 86.12 C
ATOM 383 O GLY A 48 -3.671 4.523 -5.040 1.00 86.12 O
ATOM 384 N SER A 49 -2.014 3.398 -4.033 1.00 88.65 N
ATOM 385 CA SER A 49 -1.085 4.523 -4.053 1.00 88.65 C
ATOM 386 C SER A 49 0.305 4.085 -4.502 1.00 88.65 C
ATOM 387 CB SER A 49 -1.001 5.174 -2.671 1.00 88.65 C
ATOM 388 O SER A 49 0.796 3.035 -4.083 1.00 88.65 O
ATOM 389 OG SER A 49 -0.071 6.243 -2.675 1.00 88.65 O
ATOM 390 N GLU A 50 0.835 4.936 -5.356 1.00 88.45 N
ATOM 391 CA GLU A 50 2.176 4.617 -5.838 1.00 88.45 C
ATOM 392 C GLU A 50 3.243 5.096 -4.858 1.00 88.45 C
ATOM 393 CB GLU A 50 2.413 5.235 -7.218 1.00 88.45 C
ATOM 394 O GLU A 50 3.164 6.213 -4.343 1.00 88.45 O
ATOM 395 CG GLU A 50 3.723 4.810 -7.866 1.00 88.45 C
ATOM 396 CD GLU A 50 3.911 5.374 -9.265 1.00 88.45 C
ATOM 397 OE1 GLU A 50 4.899 5.006 -9.940 1.00 88.45 O
ATOM 398 OE2 GLU A 50 3.064 6.191 -9.689 1.00 88.45 O
ATOM 399 N ILE A 51 4.264 4.207 -4.621 1.00 88.63 N
ATOM 400 CA ILE A 51 5.393 4.524 -3.753 1.00 88.63 C
ATOM 401 C ILE A 51 6.586 4.966 -4.598 1.00 88.63 C
ATOM 402 CB ILE A 51 5.782 3.318 -2.868 1.00 88.63 C
ATOM 403 O ILE A 51 7.131 4.179 -5.374 1.00 88.63 O
ATOM 404 CG1 ILE A 51 4.594 2.889 -1.999 1.00 88.63 C
ATOM 405 CG2 ILE A 51 7.001 3.652 -2.003 1.00 88.63 C
ATOM 406 CD1 ILE A 51 4.808 1.573 -1.264 1.00 88.63 C
ATOM 407 N LYS A 52 6.940 6.215 -4.416 1.00 85.27 N
ATOM 408 CA LYS A 52 8.081 6.805 -5.110 1.00 85.27 C
ATOM 409 C LYS A 52 8.903 7.683 -4.170 1.00 85.27 C
ATOM 410 CB LYS A 52 7.613 7.622 -6.315 1.00 85.27 C
ATOM 411 O LYS A 52 8.376 8.216 -3.192 1.00 85.27 O
ATOM 412 CG LYS A 52 7.005 6.786 -7.431 1.00 85.27 C
ATOM 413 CD LYS A 52 6.632 7.645 -8.633 1.00 85.27 C
ATOM 414 CE LYS A 52 6.038 6.807 -9.757 1.00 85.27 C
ATOM 415 NZ LYS A 52 5.669 7.645 -10.937 1.00 85.27 N
ATOM 416 N PRO A 53 10.216 7.728 -4.479 1.00 79.01 N
ATOM 417 CA PRO A 53 11.007 8.660 -3.672 1.00 79.01 C
ATOM 418 C PRO A 53 10.583 10.115 -3.866 1.00 79.01 C
ATOM 419 CB PRO A 53 12.436 8.436 -4.174 1.00 79.01 C
ATOM 420 O PRO A 53 10.077 10.477 -4.931 1.00 79.01 O
ATOM 421 CG PRO A 53 12.274 7.783 -5.508 1.00 79.01 C
ATOM 422 CD PRO A 53 10.912 7.152 -5.568 1.00 79.01 C
ATOM 423 N GLU A 54 10.562 10.839 -2.712 1.00 74.81 N
ATOM 424 CA GLU A 54 10.281 12.270 -2.782 1.00 74.81 C
ATOM 425 C GLU A 54 11.417 13.022 -3.471 1.00 74.81 C
ATOM 426 CB GLU A 54 10.045 12.841 -1.382 1.00 74.81 C
ATOM 427 O GLU A 54 12.592 12.775 -3.191 1.00 74.81 O
ATOM 428 CG GLU A 54 9.445 14.240 -1.381 1.00 74.81 C
ATOM 429 CD GLU A 54 9.135 14.759 0.014 1.00 74.81 C
ATOM 430 OE1 GLU A 54 8.630 15.898 0.140 1.00 74.81 O
ATOM 431 OE2 GLU A 54 9.401 14.022 0.989 1.00 74.81 O
ATOM 432 N GLY A 55 11.022 13.832 -4.467 1.00 69.08 N
ATOM 433 CA GLY A 55 12.011 14.628 -5.177 1.00 69.08 C
ATOM 434 C GLY A 55 12.330 14.089 -6.559 1.00 69.08 C
ATOM 435 O GLY A 55 11.790 13.059 -6.969 1.00 69.08 O
ATOM 436 N ASP A 56 12.821 15.025 -7.436 1.00 65.65 N
ATOM 437 CA ASP A 56 13.208 14.692 -8.803 1.00 65.65 C
ATOM 438 C ASP A 56 14.544 13.953 -8.831 1.00 65.65 C
ATOM 439 CB ASP A 56 13.288 15.955 -9.662 1.00 65.65 C
ATOM 440 O ASP A 56 15.606 14.580 -8.840 1.00 65.65 O
ATOM 441 CG ASP A 56 13.027 15.689 -11.135 1.00 65.65 C
ATOM 442 OD1 ASP A 56 12.787 14.522 -11.510 1.00 65.65 O
ATOM 443 OD2 ASP A 56 13.065 16.656 -11.927 1.00 65.65 O
ATOM 444 N VAL A 57 14.595 12.746 -8.397 1.00 67.62 N
ATOM 445 CA VAL A 57 15.808 11.939 -8.490 1.00 67.62 C
ATOM 446 C VAL A 57 15.837 11.203 -9.828 1.00 67.62 C
ATOM 447 CB VAL A 57 15.910 10.931 -7.324 1.00 67.62 C
ATOM 448 O VAL A 57 14.906 10.464 -10.157 1.00 67.62 O
ATOM 449 CG1 VAL A 57 17.232 10.167 -7.386 1.00 67.62 C
ATOM 450 CG2 VAL A 57 15.766 11.649 -5.984 1.00 67.62 C
ATOM 451 N ALA A 58 16.794 11.580 -10.670 1.00 66.42 N
ATOM 452 CA ALA A 58 16.855 11.166 -12.070 1.00 66.42 C
ATOM 453 C ALA A 58 17.111 9.666 -12.188 1.00 66.42 C
ATOM 454 CB ALA A 58 17.939 11.948 -12.809 1.00 66.42 C
ATOM 455 O ALA A 58 16.473 8.983 -12.992 1.00 66.42 O
ATOM 456 N ARG A 59 17.925 9.069 -11.262 1.00 77.73 N
ATOM 457 CA ARG A 59 18.229 7.642 -11.291 1.00 77.73 C
ATOM 458 C ARG A 59 18.306 7.070 -9.879 1.00 77.73 C
ATOM 459 CB ARG A 59 19.544 7.388 -12.031 1.00 77.73 C
ATOM 460 O ARG A 59 19.137 7.496 -9.075 1.00 77.73 O
ATOM 461 CG ARG A 59 19.487 7.708 -13.516 1.00 77.73 C
ATOM 462 CD ARG A 59 20.800 7.381 -14.215 1.00 77.73 C
ATOM 463 NE ARG A 59 20.781 7.789 -15.617 1.00 77.73 N
ATOM 464 NH1 ARG A 59 22.661 6.584 -16.208 1.00 77.73 N
ATOM 465 NH2 ARG A 59 21.554 7.833 -17.779 1.00 77.73 N
ATOM 466 CZ ARG A 59 21.665 7.401 -16.531 1.00 77.73 C
ATOM 467 N TYR A 60 17.218 6.238 -9.629 1.00 82.54 N
ATOM 468 CA TYR A 60 17.221 5.642 -8.297 1.00 82.54 C
ATOM 469 C TYR A 60 16.823 4.172 -8.357 1.00 82.54 C
ATOM 470 CB TYR A 60 16.272 6.402 -7.366 1.00 82.54 C
ATOM 471 O TYR A 60 16.221 3.725 -9.336 1.00 82.54 O
ATOM 472 CG TYR A 60 14.823 6.324 -7.780 1.00 82.54 C
ATOM 473 CD1 TYR A 60 14.257 7.304 -8.592 1.00 82.54 C
ATOM 474 CD2 TYR A 60 14.017 5.271 -7.360 1.00 82.54 C
ATOM 475 CE1 TYR A 60 12.921 7.238 -8.975 1.00 82.54 C
ATOM 476 CE2 TYR A 60 12.680 5.195 -7.737 1.00 82.54 C
ATOM 477 OH TYR A 60 10.819 6.110 -8.919 1.00 82.54 O
ATOM 478 CZ TYR A 60 12.142 6.181 -8.543 1.00 82.54 C
ATOM 479 N LYS A 61 17.413 3.465 -7.382 1.00 85.80 N
ATOM 480 CA LYS A 61 17.002 2.085 -7.138 1.00 85.80 C
ATOM 481 C LYS A 61 16.558 1.892 -5.691 1.00 85.80 C
ATOM 482 CB LYS A 61 18.140 1.119 -7.470 1.00 85.80 C
ATOM 483 O LYS A 61 17.352 2.063 -4.764 1.00 85.80 O
ATOM 484 CG LYS A 61 17.718 -0.342 -7.520 1.00 85.80 C
ATOM 485 CD LYS A 61 18.849 -1.234 -8.015 1.00 85.80 C
ATOM 486 CE LYS A 61 18.415 -2.691 -8.103 1.00 85.80 C
ATOM 487 NZ LYS A 61 19.503 -3.562 -8.641 1.00 85.80 N
ATOM 488 N ILE A 62 15.198 1.522 -5.546 1.00 87.31 N
ATOM 489 CA ILE A 62 14.651 1.322 -4.208 1.00 87.31 C
ATOM 490 C ILE A 62 15.002 -0.078 -3.711 1.00 87.31 C
ATOM 491 CB ILE A 62 13.120 1.531 -4.186 1.00 87.31 C
ATOM 492 O ILE A 62 14.634 -1.076 -4.336 1.00 87.31 O
ATOM 493 CG1 ILE A 62 12.765 2.931 -4.701 1.00 87.31 C
ATOM 494 CG2 ILE A 62 12.565 1.308 -2.777 1.00 87.31 C
ATOM 495 CD1 ILE A 62 11.274 3.152 -4.912 1.00 87.31 C
ATOM 496 N ARG A 63 15.604 -0.190 -2.553 1.00 86.75 N
ATOM 497 CA ARG A 63 16.042 -1.486 -2.045 1.00 86.75 C
ATOM 498 C ARG A 63 15.171 -1.940 -0.879 1.00 86.75 C
ATOM 499 CB ARG A 63 17.509 -1.426 -1.612 1.00 86.75 C
ATOM 500 O ARG A 63 14.992 -3.141 -0.662 1.00 86.75 O
ATOM 501 CG ARG A 63 18.486 -1.262 -2.766 1.00 86.75 C
ATOM 502 CD ARG A 63 18.584 -2.527 -3.606 1.00 86.75 C
ATOM 503 NE ARG A 63 19.661 -2.439 -4.588 1.00 86.75 N
ATOM 504 NH1 ARG A 63 19.328 -4.557 -5.449 1.00 86.75 N
ATOM 505 NH2 ARG A 63 20.988 -3.220 -6.293 1.00 86.75 N
ATOM 506 CZ ARG A 63 19.990 -3.406 -5.441 1.00 86.75 C
ATOM 507 N LYS A 64 14.713 -0.876 -0.251 1.00 87.79 N
ATOM 508 CA LYS A 64 13.920 -1.162 0.940 1.00 87.79 C
ATOM 509 C LYS A 64 12.874 -0.077 1.179 1.00 87.79 C
ATOM 510 CB LYS A 64 14.823 -1.298 2.167 1.00 87.79 C
ATOM 511 O LYS A 64 13.118 1.099 0.901 1.00 87.79 O
ATOM 512 CG LYS A 64 14.104 -1.793 3.414 1.00 87.79 C
ATOM 513 CD LYS A 64 15.063 -1.950 4.587 1.00 87.79 C
ATOM 514 CE LYS A 64 14.338 -2.402 5.847 1.00 87.79 C
ATOM 515 NZ LYS A 64 15.281 -2.609 6.986 1.00 87.79 N
ATOM 516 N VAL A 65 11.673 -0.500 1.732 1.00 88.27 N
ATOM 517 CA VAL A 65 10.603 0.460 1.986 1.00 88.27 C
ATOM 518 C VAL A 65 10.032 0.238 3.385 1.00 88.27 C
ATOM 519 CB VAL A 65 9.482 0.352 0.929 1.00 88.27 C
ATOM 520 O VAL A 65 9.775 -0.900 3.784 1.00 88.27 O
ATOM 521 CG1 VAL A 65 8.344 1.320 1.248 1.00 88.27 C
ATOM 522 CG2 VAL A 65 10.039 0.618 -0.468 1.00 88.27 C
ATOM 523 N MET A 66 9.987 1.347 4.026 1.00 88.64 N
ATOM 524 CA MET A 66 9.241 1.345 5.282 1.00 88.64 C
ATOM 525 C MET A 66 7.835 1.900 5.081 1.00 88.64 C
ATOM 526 CB MET A 66 9.978 2.159 6.347 1.00 88.64 C
ATOM 527 O MET A 66 7.669 3.071 4.736 1.00 88.64 O
ATOM 528 CG MET A 66 9.301 2.144 7.708 1.00 88.64 C
ATOM 529 SD MET A 66 10.068 3.320 8.888 1.00 88.64 S
ATOM 530 CE MET A 66 10.811 2.154 10.064 1.00 88.64 C
ATOM 531 N LEU A 67 6.873 1.119 5.441 1.00 89.58 N
ATOM 532 CA LEU A 67 5.480 1.490 5.218 1.00 89.58 C
ATOM 533 C LEU A 67 4.710 1.526 6.535 1.00 89.58 C
ATOM 534 CB LEU A 67 4.812 0.510 4.250 1.00 89.58 C
ATOM 535 O LEU A 67 4.791 0.589 7.332 1.00 89.58 O
ATOM 536 CG LEU A 67 3.377 0.839 3.834 1.00 89.58 C
ATOM 537 CD1 LEU A 67 3.371 1.940 2.779 1.00 89.58 C
ATOM 538 CD2 LEU A 67 2.670 -0.409 3.317 1.00 89.58 C
ATOM 539 N SER A 68 4.103 2.645 6.722 1.00 89.50 N
ATOM 540 CA SER A 68 3.210 2.788 7.867 1.00 89.50 C
ATOM 541 C SER A 68 1.836 3.289 7.437 1.00 89.50 C
ATOM 542 CB SER A 68 3.810 3.744 8.899 1.00 89.50 C
ATOM 543 O SER A 68 1.727 4.308 6.752 1.00 89.50 O
ATOM 544 OG SER A 68 2.967 3.853 10.033 1.00 89.50 O
ATOM 545 N CYS A 69 0.872 2.567 7.820 1.00 90.50 N
ATOM 546 CA CYS A 69 -0.489 2.934 7.447 1.00 90.50 C
ATOM 547 C CYS A 69 -1.407 2.930 8.664 1.00 90.50 C
ATOM 548 CB CYS A 69 -1.031 1.978 6.385 1.00 90.50 C
ATOM 549 O CYS A 69 -1.438 1.958 9.420 1.00 90.50 O
ATOM 550 SG CYS A 69 -2.670 2.424 5.772 1.00 90.50 S
ATOM 551 N THR A 70 -2.076 4.007 8.826 1.00 89.96 N
ATOM 552 CA THR A 70 -3.060 4.155 9.893 1.00 89.96 C
ATOM 553 C THR A 70 -4.472 4.230 9.319 1.00 89.96 C
ATOM 554 CB THR A 70 -2.780 5.410 10.741 1.00 89.96 C
ATOM 555 O THR A 70 -4.733 5.006 8.397 1.00 89.96 O
ATOM 556 CG2 THR A 70 -1.486 5.259 11.535 1.00 89.96 C
ATOM 557 OG1 THR A 70 -2.667 6.548 9.877 1.00 89.96 O
ATOM 558 N LEU A 71 -5.303 3.394 9.887 1.00 89.62 N
ATOM 559 CA LEU A 71 -6.671 3.297 9.390 1.00 89.62 C
ATOM 560 C LEU A 71 -7.675 3.575 10.503 1.00 89.62 C
ATOM 561 CB LEU A 71 -6.927 1.911 8.791 1.00 89.62 C
ATOM 562 O LEU A 71 -7.513 3.093 11.627 1.00 89.62 O
ATOM 563 CG LEU A 71 -5.939 1.442 7.721 1.00 89.62 C
ATOM 564 CD1 LEU A 71 -5.983 -0.076 7.589 1.00 89.62 C
ATOM 565 CD2 LEU A 71 -6.243 2.110 6.384 1.00 89.62 C
ATOM 566 N ARG A 72 -8.672 4.388 10.157 1.00 88.54 N
ATOM 567 CA ARG A 72 -9.818 4.603 11.035 1.00 88.54 C
ATOM 568 C ARG A 72 -11.064 3.917 10.487 1.00 88.54 C
ATOM 569 CB ARG A 72 -10.081 6.099 11.219 1.00 88.54 C
ATOM 570 O ARG A 72 -11.588 4.312 9.443 1.00 88.54 O
ATOM 571 CG ARG A 72 -9.634 6.642 12.567 1.00 88.54 C
ATOM 572 CD ARG A 72 -10.038 8.098 12.751 1.00 88.54 C
ATOM 573 NE ARG A 72 -9.684 8.593 14.078 1.00 88.54 N
ATOM 574 NH1 ARG A 72 -9.961 10.824 13.548 1.00 88.54 N
ATOM 575 NH2 ARG A 72 -9.318 10.215 15.662 1.00 88.54 N
ATOM 576 CZ ARG A 72 -9.655 9.876 14.426 1.00 88.54 C
ATOM 577 N MET A 73 -11.423 2.825 11.172 1.00 87.02 N
ATOM 578 CA MET A 73 -12.532 2.028 10.656 1.00 87.02 C
ATOM 579 C MET A 73 -13.448 1.574 11.787 1.00 87.02 C
ATOM 580 CB MET A 73 -12.010 0.813 9.887 1.00 87.02 C
ATOM 581 O MET A 73 -13.066 1.620 12.958 1.00 87.02 O
ATOM 582 CG MET A 73 -11.133 -0.109 10.719 1.00 87.02 C
ATOM 583 SD MET A 73 -10.362 -1.439 9.717 1.00 87.02 S
ATOM 584 CE MET A 73 -8.910 -1.810 10.740 1.00 87.02 C
ATOM 585 N ARG A 74 -14.734 1.241 11.373 1.00 85.35 N
ATOM 586 CA ARG A 74 -15.698 0.703 12.329 1.00 85.35 C
ATOM 587 C ARG A 74 -15.299 -0.698 12.778 1.00 85.35 C
ATOM 588 CB ARG A 74 -17.102 0.679 11.721 1.00 85.35 C
ATOM 589 O ARG A 74 -14.616 -1.420 12.048 1.00 85.35 O
ATOM 590 CG ARG A 74 -17.717 2.057 11.535 1.00 85.35 C
ATOM 591 CD ARG A 74 -19.140 1.973 11.003 1.00 85.35 C
ATOM 592 NE ARG A 74 -19.674 3.293 10.678 1.00 85.35 N
ATOM 593 NH1 ARG A 74 -21.687 2.506 9.862 1.00 85.35 N
ATOM 594 NH2 ARG A 74 -21.256 4.758 9.888 1.00 85.35 N
ATOM 595 CZ ARG A 74 -20.871 3.516 10.143 1.00 85.35 C
ATOM 596 N PRO A 75 -15.747 -1.040 14.078 1.00 83.63 N
ATOM 597 CA PRO A 75 -15.403 -2.377 14.566 1.00 83.63 C
ATOM 598 C PRO A 75 -16.008 -3.491 13.714 1.00 83.63 C
ATOM 599 CB PRO A 75 -15.985 -2.396 15.982 1.00 83.63 C
ATOM 600 O PRO A 75 -17.124 -3.349 13.209 1.00 83.63 O
ATOM 601 CG PRO A 75 -16.205 -0.958 16.324 1.00 83.63 C
ATOM 602 CD PRO A 75 -16.386 -0.187 15.048 1.00 83.63 C
ATOM 603 N GLY A 76 -15.248 -4.550 13.435 1.00 80.91 N
ATOM 604 CA GLY A 76 -15.685 -5.719 12.687 1.00 80.91 C
ATOM 605 C GLY A 76 -15.370 -5.631 11.206 1.00 80.91 C
ATOM 606 O GLY A 76 -15.716 -6.532 10.438 1.00 80.91 O
ATOM 607 N GLU A 77 -14.690 -4.585 10.847 1.00 84.33 N
ATOM 608 CA GLU A 77 -14.370 -4.416 9.433 1.00 84.33 C
ATOM 609 C GLU A 77 -12.948 -4.878 9.129 1.00 84.33 C
ATOM 610 CB GLU A 77 -14.550 -2.955 9.011 1.00 84.33 C
ATOM 611 O GLU A 77 -12.108 -4.950 10.029 1.00 84.33 O
ATOM 612 CG GLU A 77 -15.970 -2.436 9.183 1.00 84.33 C
ATOM 613 CD GLU A 77 -16.977 -3.132 8.281 1.00 84.33 C
ATOM 614 OE1 GLU A 77 -18.188 -3.117 8.598 1.00 84.33 O
ATOM 615 OE2 GLU A 77 -16.551 -3.698 7.250 1.00 84.33 O
ATOM 616 N LEU A 78 -12.823 -5.154 7.782 1.00 83.71 N
ATOM 617 CA LEU A 78 -11.534 -5.697 7.369 1.00 83.71 C
ATOM 618 C LEU A 78 -10.967 -4.914 6.189 1.00 83.71 C
ATOM 619 CB LEU A 78 -11.669 -7.176 6.997 1.00 83.71 C
ATOM 620 O LEU A 78 -11.716 -4.470 5.316 1.00 83.71 O
ATOM 621 CG LEU A 78 -10.388 -7.884 6.554 1.00 83.71 C
ATOM 622 CD1 LEU A 78 -9.892 -8.819 7.652 1.00 83.71 C
ATOM 623 CD2 LEU A 78 -10.621 -8.651 5.257 1.00 83.71 C
ATOM 624 N VAL A 79 -9.693 -4.744 6.286 1.00 87.38 N
ATOM 625 CA VAL A 79 -8.982 -4.116 5.177 1.00 87.38 C
ATOM 626 C VAL A 79 -7.865 -5.037 4.692 1.00 87.38 C
ATOM 627 CB VAL A 79 -8.402 -2.742 5.581 1.00 87.38 C
ATOM 628 O VAL A 79 -7.041 -5.497 5.486 1.00 87.38 O
ATOM 629 CG1 VAL A 79 -7.595 -2.139 4.433 1.00 87.38 C
ATOM 630 CG2 VAL A 79 -9.522 -1.795 6.007 1.00 87.38 C
ATOM 631 N ASN A 80 -7.901 -5.228 3.435 1.00 87.85 N
ATOM 632 CA ASN A 80 -6.841 -6.007 2.805 1.00 87.85 C
ATOM 633 C ASN A 80 -5.912 -5.122 1.978 1.00 87.85 C
ATOM 634 CB ASN A 80 -7.435 -7.115 1.932 1.00 87.85 C
ATOM 635 O ASN A 80 -6.364 -4.182 1.322 1.00 87.85 O
ATOM 636 CG ASN A 80 -8.196 -8.148 2.739 1.00 87.85 C
ATOM 637 ND2 ASN A 80 -9.374 -8.526 2.257 1.00 87.85 N
ATOM 638 OD1 ASN A 80 -7.729 -8.603 3.786 1.00 87.85 O
ATOM 639 N TYR A 81 -4.649 -5.506 2.068 1.00 87.80 N
ATOM 640 CA TYR A 81 -3.737 -4.716 1.248 1.00 87.80 C
ATOM 641 C TYR A 81 -2.716 -5.609 0.554 1.00 87.80 C
ATOM 642 CB TYR A 81 -3.019 -3.665 2.100 1.00 87.80 C
ATOM 643 O TYR A 81 -2.402 -6.698 1.040 1.00 87.80 O
ATOM 644 CG TYR A 81 -2.096 -4.254 3.139 1.00 87.80 C
ATOM 645 CD1 TYR A 81 -2.557 -4.550 4.420 1.00 87.80 C
ATOM 646 CD2 TYR A 81 -0.763 -4.515 2.843 1.00 87.80 C
ATOM 647 CE1 TYR A 81 -1.710 -5.091 5.382 1.00 87.80 C
ATOM 648 CE2 TYR A 81 0.093 -5.056 3.797 1.00 87.80 C
ATOM 649 OH TYR A 81 0.454 -5.875 6.009 1.00 87.80 O
ATOM 650 CZ TYR A 81 -0.389 -5.340 5.061 1.00 87.80 C
ATOM 651 N LEU A 82 -2.249 -5.130 -0.613 1.00 87.90 N
ATOM 652 CA LEU A 82 -1.204 -5.769 -1.405 1.00 87.90 C
ATOM 653 C LEU A 82 -0.103 -4.774 -1.758 1.00 87.90 C
ATOM 654 CB LEU A 82 -1.792 -6.372 -2.684 1.00 87.90 C
ATOM 655 O LEU A 82 -0.381 -3.601 -2.017 1.00 87.90 O
ATOM 656 CG LEU A 82 -2.814 -7.494 -2.496 1.00 87.90 C
ATOM 657 CD1 LEU A 82 -3.461 -7.850 -3.831 1.00 87.90 C
ATOM 658 CD2 LEU A 82 -2.155 -8.720 -1.873 1.00 87.90 C
ATOM 659 N ILE A 83 1.039 -5.300 -1.744 1.00 89.29 N
ATOM 660 CA ILE A 83 2.172 -4.545 -2.266 1.00 89.29 C
ATOM 661 C ILE A 83 2.658 -5.177 -3.569 1.00 89.29 C
ATOM 662 CB ILE A 83 3.326 -4.476 -1.241 1.00 89.29 C
ATOM 663 O ILE A 83 3.069 -6.339 -3.586 1.00 89.29 O
ATOM 664 CG1 ILE A 83 2.827 -3.894 0.087 1.00 89.29 C
ATOM 665 CG2 ILE A 83 4.493 -3.655 -1.795 1.00 89.29 C
ATOM 666 CD1 ILE A 83 3.829 -4.004 1.227 1.00 89.29 C
ATOM 667 N VAL A 84 2.614 -4.332 -4.531 1.00 87.85 N
ATOM 668 CA VAL A 84 2.865 -4.931 -5.838 1.00 87.85 C
ATOM 669 C VAL A 84 3.900 -4.103 -6.596 1.00 87.85 C
ATOM 670 CB VAL A 84 1.567 -5.051 -6.667 1.00 87.85 C
ATOM 671 O VAL A 84 4.017 -2.894 -6.379 1.00 87.85 O
ATOM 672 CG1 VAL A 84 0.555 -5.950 -5.958 1.00 87.85 C
ATOM 673 CG2 VAL A 84 0.970 -3.669 -6.925 1.00 87.85 C
ATOM 674 N LYS A 85 4.580 -4.886 -7.424 1.00 88.83 N
ATOM 675 CA LYS A 85 5.479 -4.211 -8.356 1.00 88.83 C
ATOM 676 C LYS A 85 5.118 -4.539 -9.802 1.00 88.83 C
ATOM 677 CB LYS A 85 6.932 -4.598 -8.077 1.00 88.83 C
ATOM 678 O LYS A 85 4.656 -5.643 -10.097 1.00 88.83 O
ATOM 679 CG LYS A 85 7.263 -6.044 -8.415 1.00 88.83 C
ATOM 680 CD LYS A 85 8.738 -6.347 -8.189 1.00 88.83 C
ATOM 681 CE LYS A 85 9.083 -7.777 -8.586 1.00 88.83 C
ATOM 682 NZ LYS A 85 10.545 -8.051 -8.452 1.00 88.83 N
ATOM 683 N CYS A 86 5.347 -3.494 -10.613 1.00 87.01 N
ATOM 684 CA CYS A 86 4.988 -3.669 -12.016 1.00 87.01 C
ATOM 685 C CYS A 86 5.915 -2.866 -12.920 1.00 87.01 C
ATOM 686 CB CYS A 86 3.538 -3.249 -12.255 1.00 87.01 C
ATOM 687 O CYS A 86 6.547 -1.907 -12.474 1.00 87.01 O
ATOM 688 SG CYS A 86 3.184 -1.546 -11.770 1.00 87.01 S
ATOM 689 N SER A 87 5.982 -3.350 -14.141 1.00 84.77 N
ATOM 690 CA SER A 87 6.825 -2.679 -15.124 1.00 84.77 C
ATOM 691 C SER A 87 6.068 -1.556 -15.827 1.00 84.77 C
ATOM 692 CB SER A 87 7.344 -3.679 -16.158 1.00 84.77 C
ATOM 693 O SER A 87 6.680 -0.638 -16.378 1.00 84.77 O
ATOM 694 OG SER A 87 6.272 -4.385 -16.758 1.00 84.77 O
ATOM 695 N SER A 88 4.733 -1.589 -15.705 1.00 84.28 N
ATOM 696 CA SER A 88 3.886 -0.566 -16.310 1.00 84.28 C
ATOM 697 C SER A 88 2.970 0.077 -15.274 1.00 84.28 C
ATOM 698 CB SER A 88 3.049 -1.164 -17.442 1.00 84.28 C
ATOM 699 O SER A 88 2.568 -0.571 -14.306 1.00 84.28 O
ATOM 700 OG SER A 88 2.239 -2.224 -16.964 1.00 84.28 O
ATOM 701 N PRO A 89 2.692 1.400 -15.509 1.00 83.74 N
ATOM 702 CA PRO A 89 1.817 2.066 -14.542 1.00 83.74 C
ATOM 703 C PRO A 89 0.395 1.509 -14.551 1.00 83.74 C
ATOM 704 CB PRO A 89 1.833 3.527 -15.000 1.00 83.74 C
ATOM 705 O PRO A 89 -0.127 1.157 -15.612 1.00 83.74 O
ATOM 706 CG PRO A 89 2.218 3.471 -16.443 1.00 83.74 C
ATOM 707 CD PRO A 89 3.050 2.241 -16.667 1.00 83.74 C
ATOM 708 N ILE A 90 -0.154 1.393 -13.349 1.00 81.89 N
ATOM 709 CA ILE A 90 -1.521 0.905 -13.210 1.00 81.89 C
ATOM 710 C ILE A 90 -2.498 2.076 -13.290 1.00 81.89 C
ATOM 711 CB ILE A 90 -1.715 0.136 -11.884 1.00 81.89 C
ATOM 712 O ILE A 90 -2.464 2.979 -12.451 1.00 81.89 O
ATOM 713 CG1 ILE A 90 -0.766 -1.067 -11.822 1.00 81.89 C
ATOM 714 CG2 ILE A 90 -3.172 -0.307 -11.724 1.00 81.89 C
ATOM 715 CD1 ILE A 90 -0.770 -1.789 -10.481 1.00 81.89 C
ATOM 716 N VAL A 91 -3.280 2.157 -14.283 1.00 76.46 N
ATOM 717 CA VAL A 91 -4.186 3.276 -14.522 1.00 76.46 C
ATOM 718 C VAL A 91 -5.539 2.995 -13.871 1.00 76.46 C
ATOM 719 CB VAL A 91 -4.368 3.546 -16.033 1.00 76.46 C
ATOM 720 O VAL A 91 -6.130 3.879 -13.248 1.00 76.46 O
ATOM 721 CG1 VAL A 91 -5.328 4.713 -16.261 1.00 76.46 C
ATOM 722 CG2 VAL A 91 -3.017 3.825 -16.690 1.00 76.46 C
ATOM 723 N ASN A 92 -5.932 1.749 -13.922 1.00 79.92 N
ATOM 724 CA ASN A 92 -7.207 1.333 -13.347 1.00 79.92 C
ATOM 725 C ASN A 92 -7.025 0.202 -12.339 1.00 79.92 C
ATOM 726 CB ASN A 92 -8.181 0.912 -14.449 1.00 79.92 C
ATOM 727 O ASN A 92 -6.887 -0.961 -12.723 1.00 79.92 O
ATOM 728 CG ASN A 92 -9.621 0.882 -13.976 1.00 79.92 C
ATOM 729 ND2 ASN A 92 -10.551 0.752 -14.915 1.00 79.92 N
ATOM 730 OD1 ASN A 92 -9.895 0.977 -12.777 1.00 79.92 O
ATOM 731 N TRP A 93 -7.132 0.542 -11.028 1.00 81.18 N
ATOM 732 CA TRP A 93 -6.893 -0.421 -9.958 1.00 81.18 C
ATOM 733 C TRP A 93 -7.986 -1.483 -9.926 1.00 81.18 C
ATOM 734 CB TRP A 93 -6.814 0.289 -8.604 1.00 81.18 C
ATOM 735 O TRP A 93 -7.703 -2.669 -9.736 1.00 81.18 O
ATOM 736 CG TRP A 93 -5.884 1.465 -8.586 1.00 81.18 C
ATOM 737 CD1 TRP A 93 -6.227 2.786 -8.503 1.00 81.18 C
ATOM 738 CD2 TRP A 93 -4.455 1.425 -8.657 1.00 81.18 C
ATOM 739 CE2 TRP A 93 -3.997 2.761 -8.611 1.00 81.18 C
ATOM 740 CE3 TRP A 93 -3.517 0.389 -8.753 1.00 81.18 C
ATOM 741 NE1 TRP A 93 -5.097 3.570 -8.518 1.00 81.18 N
ATOM 742 CH2 TRP A 93 -1.743 2.053 -8.754 1.00 81.18 C
ATOM 743 CZ2 TRP A 93 -2.640 3.086 -8.659 1.00 81.18 C
ATOM 744 CZ3 TRP A 93 -2.167 0.715 -8.801 1.00 81.18 C
ATOM 745 N SER A 94 -9.162 -1.008 -10.137 1.00 77.06 N
ATOM 746 CA SER A 94 -10.316 -1.898 -10.058 1.00 77.06 C
ATOM 747 C SER A 94 -10.267 -2.965 -11.147 1.00 77.06 C
ATOM 748 CB SER A 94 -11.616 -1.101 -10.172 1.00 77.06 C
ATOM 749 O SER A 94 -10.733 -4.088 -10.944 1.00 77.06 O
ATOM 750 OG SER A 94 -11.625 -0.320 -11.355 1.00 77.06 O
ATOM 751 N ALA A 95 -9.695 -2.637 -12.319 1.00 75.39 N
ATOM 752 CA ALA A 95 -9.584 -3.583 -13.425 1.00 75.39 C
ATOM 753 C ALA A 95 -8.480 -4.604 -13.165 1.00 75.39 C
ATOM 754 CB ALA A 95 -9.323 -2.843 -14.735 1.00 75.39 C
ATOM 755 O ALA A 95 -8.589 -5.763 -13.570 1.00 75.39 O
ATOM 756 N ALA A 96 -7.512 -4.136 -12.391 1.00 74.37 N
ATOM 757 CA ALA A 96 -6.352 -4.988 -12.147 1.00 74.37 C
ATOM 758 C ALA A 96 -6.591 -5.913 -10.957 1.00 74.37 C
ATOM 759 CB ALA A 96 -5.106 -4.137 -11.914 1.00 74.37 C
ATOM 760 O ALA A 96 -6.118 -7.052 -10.942 1.00 74.37 O
ATOM 761 N PHE A 97 -7.447 -5.292 -10.048 1.00 76.21 N
ATOM 762 CA PHE A 97 -7.694 -6.028 -8.815 1.00 76.21 C
ATOM 763 C PHE A 97 -9.182 -6.047 -8.484 1.00 76.21 C
ATOM 764 CB PHE A 97 -6.906 -5.415 -7.653 1.00 76.21 C
ATOM 765 O PHE A 97 -9.754 -5.019 -8.117 1.00 76.21 O
ATOM 766 CG PHE A 97 -5.418 -5.382 -7.880 1.00 76.21 C
ATOM 767 CD1 PHE A 97 -4.647 -6.522 -7.689 1.00 76.21 C
ATOM 768 CD2 PHE A 97 -4.791 -4.210 -8.283 1.00 76.21 C
ATOM 769 CE1 PHE A 97 -3.270 -6.494 -7.898 1.00 76.21 C
ATOM 770 CE2 PHE A 97 -3.416 -4.175 -8.494 1.00 76.21 C
ATOM 771 CZ PHE A 97 -2.657 -5.318 -8.300 1.00 76.21 C
ATOM 772 N THR A 98 -9.885 -7.055 -8.812 1.00 67.49 N
ATOM 773 CA THR A 98 -11.320 -7.128 -8.559 1.00 67.49 C
ATOM 774 C THR A 98 -11.594 -7.595 -7.132 1.00 67.49 C
ATOM 775 CB THR A 98 -12.016 -8.074 -9.555 1.00 67.49 C
ATOM 776 O THR A 98 -12.495 -7.080 -6.467 1.00 67.49 O
ATOM 777 CG2 THR A 98 -12.240 -7.389 -10.899 1.00 67.49 C
ATOM 778 OG1 THR A 98 -11.199 -9.234 -9.753 1.00 67.49 O
ATOM 779 N ALA A 99 -10.656 -8.448 -6.639 1.00 62.88 N
ATOM 780 CA ALA A 99 -10.717 -8.990 -5.284 1.00 62.88 C
ATOM 781 C ALA A 99 -9.318 -9.258 -4.738 1.00 62.88 C
ATOM 782 CB ALA A 99 -11.548 -10.271 -5.261 1.00 62.88 C
ATOM 783 O ALA A 99 -8.814 -10.380 -4.825 1.00 62.88 O
ATOM 784 N PRO A 100 -8.776 -8.201 -4.304 1.00 59.97 N
ATOM 785 CA PRO A 100 -7.367 -8.373 -3.944 1.00 59.97 C
ATOM 786 C PRO A 100 -7.150 -9.487 -2.923 1.00 59.97 C
ATOM 787 CB PRO A 100 -6.984 -7.012 -3.358 1.00 59.97 C
ATOM 788 O PRO A 100 -6.091 -10.119 -2.908 1.00 59.97 O
ATOM 789 CG PRO A 100 -8.269 -6.252 -3.287 1.00 59.97 C
ATOM 790 CD PRO A 100 -9.326 -7.031 -4.016 1.00 59.97 C
ATOM 791 N ALA A 101 -8.228 -9.779 -2.146 1.00 58.09 N
ATOM 792 CA ALA A 101 -8.081 -10.783 -1.096 1.00 58.09 C
ATOM 793 C ALA A 101 -8.115 -12.194 -1.677 1.00 58.09 C
ATOM 794 CB ALA A 101 -9.175 -10.618 -0.044 1.00 58.09 C
ATOM 795 O ALA A 101 -7.543 -13.123 -1.102 1.00 58.09 O
ATOM 796 N LEU A 102 -8.763 -12.265 -2.924 1.00 52.43 N
ATOM 797 CA LEU A 102 -9.026 -13.611 -3.421 1.00 52.43 C
ATOM 798 C LEU A 102 -7.904 -14.080 -4.341 1.00 52.43 C
ATOM 799 CB LEU A 102 -10.364 -13.656 -4.164 1.00 52.43 C
ATOM 800 O LEU A 102 -7.875 -15.244 -4.748 1.00 52.43 O
ATOM 801 CG LEU A 102 -11.620 -13.474 -3.310 1.00 52.43 C
ATOM 802 CD1 LEU A 102 -12.844 -13.287 -4.201 1.00 52.43 C
ATOM 803 CD2 LEU A 102 -11.809 -14.664 -2.376 1.00 52.43 C
ATOM 804 N MET A 103 -6.727 -13.430 -4.264 1.00 54.12 N
ATOM 805 CA MET A 103 -5.605 -13.970 -5.026 1.00 54.12 C
ATOM 806 C MET A 103 -6.079 -14.559 -6.350 1.00 54.12 C
ATOM 807 CB MET A 103 -4.866 -15.035 -4.214 1.00 54.12 C
ATOM 808 O MET A 103 -5.719 -15.685 -6.697 1.00 54.12 O
ATOM 809 CG MET A 103 -4.232 -14.504 -2.939 1.00 54.12 C
ATOM 810 SD MET A 103 -3.086 -15.712 -2.167 1.00 54.12 S
ATOM 811 CE MET A 103 -4.282 -16.883 -1.466 1.00 54.12 C
ATOM 812 N VAL A 104 -7.210 -14.127 -6.875 1.00 53.74 N
ATOM 813 CA VAL A 104 -7.645 -14.583 -8.192 1.00 53.74 C
ATOM 814 C VAL A 104 -6.790 -13.927 -9.274 1.00 53.74 C
ATOM 815 CB VAL A 104 -9.139 -14.275 -8.434 1.00 53.74 C
ATOM 816 O VAL A 104 -6.532 -12.722 -9.225 1.00 53.74 O
ATOM 817 CG1 VAL A 104 -9.579 -14.779 -9.807 1.00 53.74 C
ATOM 818 CG2 VAL A 104 -9.997 -14.897 -7.333 1.00 53.74 C
ATOM 819 N LYS A 105 -5.952 -14.803 -9.923 1.00 57.23 N
ATOM 820 CA LYS A 105 -5.156 -14.342 -11.056 1.00 57.23 C
ATOM 821 C LYS A 105 -6.037 -13.692 -12.119 1.00 57.23 C
ATOM 822 CB LYS A 105 -4.368 -15.503 -11.666 1.00 57.23 C
ATOM 823 O LYS A 105 -6.905 -14.348 -12.699 1.00 57.23 O
ATOM 824 CG LYS A 105 -3.264 -15.068 -12.618 1.00 57.23 C
ATOM 825 CD LYS A 105 -2.453 -16.259 -13.114 1.00 57.23 C
ATOM 826 CE LYS A 105 -1.403 -15.836 -14.132 1.00 57.23 C
ATOM 827 NZ LYS A 105 -0.586 -16.995 -14.601 1.00 57.23 N
ATOM 828 N GLU A 106 -5.934 -12.387 -12.160 1.00 65.23 N
ATOM 829 CA GLU A 106 -6.663 -11.657 -13.193 1.00 65.23 C
ATOM 830 C GLU A 106 -5.801 -11.451 -14.436 1.00 65.23 C
ATOM 831 CB GLU A 106 -7.145 -10.306 -12.658 1.00 65.23 C
ATOM 832 O GLU A 106 -4.590 -11.677 -14.402 1.00 65.23 O
ATOM 833 CG GLU A 106 -8.208 -10.417 -11.575 1.00 65.23 C
ATOM 834 CD GLU A 106 -8.684 -9.068 -11.061 1.00 65.23 C
ATOM 835 OE1 GLU A 106 -9.572 -9.033 -10.178 1.00 65.23 O
ATOM 836 OE2 GLU A 106 -8.166 -8.037 -11.545 1.00 65.23 O
ATOM 837 N SER A 107 -6.425 -11.390 -15.564 1.00 62.60 N
ATOM 838 CA SER A 107 -5.778 -11.389 -16.873 1.00 62.60 C
ATOM 839 C SER A 107 -4.662 -10.351 -16.937 1.00 62.60 C
ATOM 840 CB SER A 107 -6.801 -11.119 -17.977 1.00 62.60 C
ATOM 841 O SER A 107 -3.602 -10.606 -17.511 1.00 62.60 O
ATOM 842 OG SER A 107 -7.519 -9.925 -17.716 1.00 62.60 O
ATOM 843 N CYS A 108 -4.815 -9.269 -16.150 1.00 62.24 N
ATOM 844 CA CYS A 108 -3.843 -8.186 -16.251 1.00 62.24 C
ATOM 845 C CYS A 108 -2.757 -8.327 -15.191 1.00 62.24 C
ATOM 846 CB CYS A 108 -4.534 -6.830 -16.109 1.00 62.24 C
ATOM 847 O CYS A 108 -1.780 -7.577 -15.193 1.00 62.24 O
ATOM 848 SG CYS A 108 -5.825 -6.538 -17.338 1.00 62.24 S
ATOM 849 N GLN A 109 -2.806 -9.427 -14.389 1.00 64.54 N
ATOM 850 CA GLN A 109 -1.895 -9.576 -13.259 1.00 64.54 C
ATOM 851 C GLN A 109 -0.577 -10.208 -13.694 1.00 64.54 C
ATOM 852 CB GLN A 109 -2.541 -10.416 -12.156 1.00 64.54 C
ATOM 853 O GLN A 109 0.350 -10.338 -12.892 1.00 64.54 O
ATOM 854 CG GLN A 109 -3.464 -9.624 -11.239 1.00 64.54 C
ATOM 855 CD GLN A 109 -3.998 -10.452 -10.086 1.00 64.54 C
ATOM 856 NE2 GLN A 109 -4.624 -9.788 -9.120 1.00 64.54 N
ATOM 857 OE1 GLN A 109 -3.850 -11.678 -10.064 1.00 64.54 O
ATOM 858 N ASP A 110 -0.566 -10.594 -15.035 1.00 65.20 N
ATOM 859 CA ASP A 110 0.652 -11.248 -15.503 1.00 65.20 C
ATOM 860 C ASP A 110 1.844 -10.295 -15.444 1.00 65.20 C
ATOM 861 CB ASP A 110 0.467 -11.770 -16.929 1.00 65.20 C
ATOM 862 O ASP A 110 2.973 -10.720 -15.190 1.00 65.20 O
ATOM 863 CG ASP A 110 -0.486 -12.950 -17.009 1.00 65.20 C
ATOM 864 OD1 ASP A 110 -0.636 -13.682 -16.008 1.00 65.20 O
ATOM 865 OD2 ASP A 110 -1.091 -13.150 -18.085 1.00 65.20 O
ATOM 866 N MET A 111 1.494 -9.082 -15.439 1.00 71.66 N
ATOM 867 CA MET A 111 2.554 -8.077 -15.464 1.00 71.66 C
ATOM 868 C MET A 111 2.816 -7.528 -14.066 1.00 71.66 C
ATOM 869 CB MET A 111 2.191 -6.936 -16.415 1.00 71.66 C
ATOM 870 O MET A 111 3.737 -6.734 -13.869 1.00 71.66 O
ATOM 871 CG MET A 111 1.997 -7.377 -17.857 1.00 71.66 C
ATOM 872 SD MET A 111 1.898 -5.960 -19.018 1.00 71.66 S
ATOM 873 CE MET A 111 0.319 -5.231 -18.501 1.00 71.66 C
ATOM 874 N ILE A 112 2.007 -8.068 -13.091 1.00 80.57 N
ATOM 875 CA ILE A 112 2.088 -7.561 -11.725 1.00 80.57 C
ATOM 876 C ILE A 112 2.701 -8.622 -10.815 1.00 80.57 C
ATOM 877 CB ILE A 112 0.699 -7.138 -11.196 1.00 80.57 C
ATOM 878 O ILE A 112 2.294 -9.786 -10.847 1.00 80.57 O
ATOM 879 CG1 ILE A 112 0.099 -6.043 -12.086 1.00 80.57 C
ATOM 880 CG2 ILE A 112 0.795 -6.671 -9.741 1.00 80.57 C
ATOM 881 CD1 ILE A 112 -1.357 -5.724 -11.776 1.00 80.57 C
ATOM 882 N THR A 113 3.675 -8.222 -10.114 1.00 84.41 N
ATOM 883 CA THR A 113 4.269 -9.120 -9.129 1.00 84.41 C
ATOM 884 C THR A 113 3.883 -8.702 -7.713 1.00 84.41 C
ATOM 885 CB THR A 113 5.803 -9.153 -9.257 1.00 84.41 C
ATOM 886 O THR A 113 4.102 -7.555 -7.318 1.00 84.41 O
ATOM 887 CG2 THR A 113 6.410 -10.200 -8.329 1.00 84.41 C
ATOM 888 OG1 THR A 113 6.157 -9.468 -10.610 1.00 84.41 O
ATOM 889 N ILE A 114 3.370 -9.713 -6.992 1.00 84.55 N
ATOM 890 CA ILE A 114 2.975 -9.447 -5.613 1.00 84.55 C
ATOM 891 C ILE A 114 4.164 -9.677 -4.683 1.00 84.55 C
ATOM 892 CB ILE A 114 1.782 -10.332 -5.187 1.00 84.55 C
ATOM 893 O ILE A 114 4.694 -10.787 -4.605 1.00 84.55 O
ATOM 894 CG1 ILE A 114 0.573 -10.071 -6.092 1.00 84.55 C
ATOM 895 CG2 ILE A 114 1.428 -10.089 -3.717 1.00 84.55 C
ATOM 896 CD1 ILE A 114 -0.592 -11.023 -5.858 1.00 84.55 C
ATOM 897 N ILE A 115 4.484 -8.655 -3.953 1.00 86.61 N
ATOM 898 CA ILE A 115 5.668 -8.680 -3.101 1.00 86.61 C
ATOM 899 C ILE A 115 5.262 -8.995 -1.663 1.00 86.61 C
ATOM 900 CB ILE A 115 6.435 -7.340 -3.160 1.00 86.61 C
ATOM 901 O ILE A 115 6.002 -9.660 -0.934 1.00 86.61 O
ATOM 902 CG1 ILE A 115 6.817 -7.007 -4.607 1.00 86.61 C
ATOM 903 CG2 ILE A 115 7.676 -7.388 -2.263 1.00 86.61 C
ATOM 904 CD1 ILE A 115 7.314 -5.582 -4.803 1.00 86.61 C
ATOM 905 N GLY A 116 4.116 -8.529 -1.377 1.00 84.99 N
ATOM 906 CA GLY A 116 3.620 -8.729 -0.025 1.00 84.99 C
ATOM 907 C GLY A 116 2.115 -8.572 0.087 1.00 84.99 C
ATOM 908 O GLY A 116 1.477 -8.006 -0.803 1.00 84.99 O
ATOM 909 N LYS A 117 1.620 -9.121 1.184 1.00 86.10 N
ATOM 910 CA LYS A 117 0.188 -9.025 1.454 1.00 86.10 C
ATOM 911 C LYS A 117 -0.086 -8.971 2.955 1.00 86.10 C
ATOM 912 CB LYS A 117 -0.556 -10.205 0.828 1.00 86.10 C
ATOM 913 O LYS A 117 0.730 -9.431 3.757 1.00 86.10 O
ATOM 914 CG LYS A 117 -0.188 -11.556 1.424 1.00 86.10 C
ATOM 915 CD LYS A 117 -0.978 -12.686 0.776 1.00 86.10 C
ATOM 916 CE LYS A 117 -0.637 -14.034 1.397 1.00 86.10 C
ATOM 917 NZ LYS A 117 -1.389 -15.149 0.747 1.00 86.10 N
ATOM 918 N GLY A 118 -1.263 -8.431 3.206 1.00 87.10 N
ATOM 919 CA GLY A 118 -1.643 -8.344 4.607 1.00 87.10 C
ATOM 920 C GLY A 118 -3.112 -8.026 4.809 1.00 87.10 C
ATOM 921 O GLY A 118 -3.832 -7.756 3.845 1.00 87.10 O
ATOM 922 N LYS A 119 -3.449 -8.235 6.050 1.00 86.97 N
ATOM 923 CA LYS A 119 -4.836 -7.981 6.429 1.00 86.97 C
ATOM 924 C LYS A 119 -4.916 -7.268 7.776 1.00 86.97 C
ATOM 925 CB LYS A 119 -5.627 -9.289 6.481 1.00 86.97 C
ATOM 926 O LYS A 119 -4.122 -7.543 8.678 1.00 86.97 O
ATOM 927 CG LYS A 119 -7.074 -9.120 6.920 1.00 86.97 C
ATOM 928 CD LYS A 119 -7.776 -10.465 7.057 1.00 86.97 C
ATOM 929 CE LYS A 119 -9.183 -10.307 7.620 1.00 86.97 C
ATOM 930 NZ LYS A 119 -9.860 -11.626 7.797 1.00 86.97 N
ATOM 931 N VAL A 120 -5.814 -6.284 7.800 1.00 87.69 N
ATOM 932 CA VAL A 120 -6.037 -5.556 9.045 1.00 87.69 C
ATOM 933 C VAL A 120 -7.505 -5.665 9.452 1.00 87.69 C
ATOM 934 CB VAL A 120 -5.629 -4.071 8.914 1.00 87.69 C
ATOM 935 O VAL A 120 -8.400 -5.362 8.659 1.00 87.69 O
ATOM 936 CG1 VAL A 120 -5.859 -3.330 10.230 1.00 87.69 C
ATOM 937 CG2 VAL A 120 -4.170 -3.955 8.479 1.00 87.69 C
ATOM 938 N GLU A 121 -7.644 -6.122 10.671 1.00 85.12 N
ATOM 939 CA GLU A 121 -8.999 -6.273 11.194 1.00 85.12 C
ATOM 940 C GLU A 121 -9.199 -5.439 12.456 1.00 85.12 C
ATOM 941 CB GLU A 121 -9.303 -7.745 11.482 1.00 85.12 C
ATOM 942 O GLU A 121 -8.292 -5.326 13.283 1.00 85.12 O
ATOM 943 CG GLU A 121 -9.252 -8.637 10.250 1.00 85.12 C
ATOM 944 CD GLU A 121 -9.503 -10.104 10.560 1.00 85.12 C
ATOM 945 OE1 GLU A 121 -9.539 -10.926 9.617 1.00 85.12 O
ATOM 946 OE2 GLU A 121 -9.666 -10.433 11.756 1.00 85.12 O
ATOM 947 N SER A 122 -10.294 -4.777 12.425 1.00 82.34 N
ATOM 948 CA SER A 122 -10.593 -3.985 13.614 1.00 82.34 C
ATOM 949 C SER A 122 -11.436 -4.776 14.608 1.00 82.34 C
ATOM 950 CB SER A 122 -11.319 -2.695 13.230 1.00 82.34 C
ATOM 951 O SER A 122 -12.333 -5.524 14.212 1.00 82.34 O
ATOM 952 OG SER A 122 -12.613 -2.977 12.726 1.00 82.34 O
ATOM 953 N ASN A 123 -10.909 -4.785 15.866 1.00 77.65 N
ATOM 954 CA ASN A 123 -11.666 -5.313 16.996 1.00 77.65 C
ATOM 955 C ASN A 123 -12.124 -4.199 17.933 1.00 77.65 C
ATOM 956 CB ASN A 123 -10.837 -6.345 17.763 1.00 77.65 C
ATOM 957 O ASN A 123 -11.431 -3.193 18.095 1.00 77.65 O
ATOM 958 CG ASN A 123 -10.470 -7.547 16.914 1.00 77.65 C
ATOM 959 ND2 ASN A 123 -9.336 -8.165 17.221 1.00 77.65 N
ATOM 960 OD1 ASN A 123 -11.199 -7.915 15.990 1.00 77.65 O
ATOM 961 N GLY A 124 -13.426 -4.207 18.226 1.00 69.22 N
ATOM 962 CA GLY A 124 -13.931 -3.229 19.177 1.00 69.22 C
ATOM 963 C GLY A 124 -15.434 -3.303 19.369 1.00 69.22 C
ATOM 964 O GLY A 124 -16.074 -4.263 18.935 1.00 69.22 O
ATOM 965 N VAL A 125 -15.889 -2.437 20.401 1.00 69.68 N
ATOM 966 CA VAL A 125 -17.295 -2.319 20.775 1.00 69.68 C
ATOM 967 C VAL A 125 -18.026 -1.436 19.767 1.00 69.68 C
ATOM 968 CB VAL A 125 -17.457 -1.748 22.201 1.00 69.68 C
ATOM 969 O VAL A 125 -17.482 -0.431 19.304 1.00 69.68 O
ATOM 970 CG1 VAL A 125 -18.933 -1.661 22.584 1.00 69.68 C
ATOM 971 CG2 VAL A 125 -16.689 -2.602 23.208 1.00 69.68 C
ATOM 972 N ALA A 126 -19.196 -1.966 19.356 1.00 66.46 N
ATOM 973 CA ALA A 126 -20.111 -1.272 18.454 1.00 66.46 C
ATOM 974 C ALA A 126 -20.345 0.165 18.910 1.00 66.46 C
ATOM 975 CB ALA A 126 -21.438 -2.021 18.361 1.00 66.46 C
ATOM 976 O ALA A 126 -20.435 0.435 20.110 1.00 66.46 O
ATOM 977 N GLY A 127 -20.045 1.171 18.047 1.00 68.21 N
ATOM 978 CA GLY A 127 -20.541 2.528 18.208 1.00 68.21 C
ATOM 979 C GLY A 127 -19.441 3.572 18.181 1.00 68.21 C
ATOM 980 O GLY A 127 -19.718 4.773 18.134 1.00 68.21 O
ATOM 981 N SER A 128 -18.140 3.083 18.120 1.00 76.87 N
ATOM 982 CA SER A 128 -17.053 4.046 17.979 1.00 76.87 C
ATOM 983 C SER A 128 -16.007 3.556 16.983 1.00 76.87 C
ATOM 984 CB SER A 128 -16.394 4.314 19.332 1.00 76.87 C
ATOM 985 O SER A 128 -15.817 2.349 16.818 1.00 76.87 O
ATOM 986 OG SER A 128 -15.810 3.131 19.851 1.00 76.87 O
ATOM 987 N ASP A 129 -15.584 4.510 16.093 1.00 79.46 N
ATOM 988 CA ASP A 129 -14.506 4.214 15.154 1.00 79.46 C
ATOM 989 C ASP A 129 -13.233 3.804 15.891 1.00 79.46 C
ATOM 990 CB ASP A 129 -14.229 5.422 14.257 1.00 79.46 C
ATOM 991 O ASP A 129 -12.938 4.325 16.969 1.00 79.46 O
ATOM 992 CG ASP A 129 -15.332 5.674 13.244 1.00 79.46 C
ATOM 993 OD1 ASP A 129 -16.185 4.784 13.037 1.00 79.46 O
ATOM 994 OD2 ASP A 129 -15.346 6.771 12.644 1.00 79.46 O
ATOM 995 N CYS A 130 -12.612 2.748 15.435 1.00 81.16 N
ATOM 996 CA CYS A 130 -11.344 2.259 15.963 1.00 81.16 C
ATOM 997 C CYS A 130 -10.194 2.600 15.022 1.00 81.16 C
ATOM 998 CB CYS A 130 -11.402 0.748 16.185 1.00 81.16 C
ATOM 999 O CYS A 130 -10.375 2.643 13.804 1.00 81.16 O
ATOM 1000 SG CYS A 130 -12.773 0.219 17.236 1.00 81.16 S
ATOM 1001 N THR A 131 -9.160 3.038 15.655 1.00 85.64 N
ATOM 1002 CA THR A 131 -7.950 3.337 14.896 1.00 85.64 C
ATOM 1003 C THR A 131 -6.974 2.166 14.953 1.00 85.64 C
ATOM 1004 CB THR A 131 -7.261 4.610 15.421 1.00 85.64 C
ATOM 1005 O THR A 131 -6.623 1.695 16.037 1.00 85.64 O
ATOM 1006 CG2 THR A 131 -6.090 5.008 14.530 1.00 85.64 C
ATOM 1007 OG1 THR A 131 -8.211 5.682 15.452 1.00 85.64 O
ATOM 1008 N LYS A 132 -6.641 1.702 13.741 1.00 87.39 N
ATOM 1009 CA LYS A 132 -5.650 0.637 13.623 1.00 87.39 C
ATOM 1010 C LYS A 132 -4.508 1.048 12.697 1.00 87.39 C
ATOM 1011 CB LYS A 132 -6.302 -0.649 13.112 1.00 87.39 C
ATOM 1012 O LYS A 132 -4.682 1.911 11.834 1.00 87.39 O
ATOM 1013 CG LYS A 132 -7.313 -1.255 14.073 1.00 87.39 C
ATOM 1014 CD LYS A 132 -6.629 -1.901 15.271 1.00 87.39 C
ATOM 1015 CE LYS A 132 -7.630 -2.613 16.171 1.00 87.39 C
ATOM 1016 NZ LYS A 132 -6.967 -3.228 17.359 1.00 87.39 N
ATOM 1017 N SER A 133 -3.368 0.482 13.018 1.00 86.10 N
ATOM 1018 CA SER A 133 -2.226 0.818 12.174 1.00 86.10 C
ATOM 1019 C SER A 133 -1.333 -0.396 11.944 1.00 86.10 C
ATOM 1020 CB SER A 133 -1.411 1.950 12.801 1.00 86.10 C
ATOM 1021 O SER A 133 -1.364 -1.353 12.721 1.00 86.10 O
ATOM 1022 OG SER A 133 -0.836 1.535 14.028 1.00 86.10 O
ATOM 1023 N PHE A 134 -0.741 -0.415 10.758 1.00 87.51 N
ATOM 1024 CA PHE A 134 0.295 -1.415 10.527 1.00 87.51 C
ATOM 1025 C PHE A 134 1.553 -0.769 9.958 1.00 87.51 C
ATOM 1026 CB PHE A 134 -0.211 -2.505 9.578 1.00 87.51 C
ATOM 1027 O PHE A 134 1.483 0.284 9.321 1.00 87.51 O
ATOM 1028 CG PHE A 134 -0.410 -2.034 8.162 1.00 87.51 C
ATOM 1029 CD1 PHE A 134 -1.642 -1.547 7.744 1.00 87.51 C
ATOM 1030 CD2 PHE A 134 0.636 -2.077 7.250 1.00 87.51 C
ATOM 1031 CE1 PHE A 134 -1.830 -1.110 6.435 1.00 87.51 C
ATOM 1032 CE2 PHE A 134 0.457 -1.642 5.940 1.00 87.51 C
ATOM 1033 CZ PHE A 134 -0.777 -1.160 5.534 1.00 87.51 C
ATOM 1034 N ASN A 135 2.616 -1.418 10.437 1.00 88.70 N
ATOM 1035 CA ASN A 135 3.947 -1.013 9.997 1.00 88.70 C
ATOM 1036 C ASN A 135 4.746 -2.198 9.464 1.00 88.70 C
ATOM 1037 CB ASN A 135 4.705 -0.331 11.138 1.00 88.70 C
ATOM 1038 O ASN A 135 4.837 -3.237 10.120 1.00 88.70 O
ATOM 1039 CG ASN A 135 5.988 0.330 10.673 1.00 88.70 C
ATOM 1040 ND2 ASN A 135 6.483 1.280 11.458 1.00 88.70 N
ATOM 1041 OD1 ASN A 135 6.528 -0.009 9.618 1.00 88.70 O
ATOM 1042 N LYS A 136 5.251 -1.911 8.243 1.00 88.04 N
ATOM 1043 CA LYS A 136 5.975 -3.026 7.640 1.00 88.04 C
ATOM 1044 C LYS A 136 7.209 -2.539 6.888 1.00 88.04 C
ATOM 1045 CB LYS A 136 5.062 -3.812 6.697 1.00 88.04 C
ATOM 1046 O LYS A 136 7.172 -1.494 6.234 1.00 88.04 O
ATOM 1047 CG LYS A 136 5.653 -5.130 6.219 1.00 88.04 C
ATOM 1048 CD LYS A 136 4.603 -6.001 5.542 1.00 88.04 C
ATOM 1049 CE LYS A 136 5.167 -7.361 5.156 1.00 88.04 C
ATOM 1050 NZ LYS A 136 4.099 -8.288 4.676 1.00 88.04 N
ATOM 1051 N PHE A 137 8.259 -3.375 7.088 1.00 87.83 N
ATOM 1052 CA PHE A 137 9.443 -3.190 6.257 1.00 87.83 C
ATOM 1053 C PHE A 137 9.465 -4.199 5.115 1.00 87.83 C
ATOM 1054 CB PHE A 137 10.717 -3.320 7.097 1.00 87.83 C
ATOM 1055 O PHE A 137 9.299 -5.400 5.337 1.00 87.83 O
ATOM 1056 CG PHE A 137 11.041 -2.091 7.903 1.00 87.83 C
ATOM 1057 CD1 PHE A 137 11.798 -1.062 7.355 1.00 87.83 C
ATOM 1058 CD2 PHE A 137 10.588 -1.964 9.209 1.00 87.83 C
ATOM 1059 CE1 PHE A 137 12.098 0.076 8.098 1.00 87.83 C
ATOM 1060 CE2 PHE A 137 10.884 -0.829 9.959 1.00 87.83 C
ATOM 1061 CZ PHE A 137 11.641 0.190 9.401 1.00 87.83 C
ATOM 1062 N ILE A 138 9.701 -3.637 3.939 1.00 88.47 N
ATOM 1063 CA ILE A 138 9.722 -4.526 2.783 1.00 88.47 C
ATOM 1064 C ILE A 138 11.081 -4.444 2.093 1.00 88.47 C
ATOM 1065 CB ILE A 138 8.593 -4.182 1.786 1.00 88.47 C
ATOM 1066 O ILE A 138 11.481 -3.377 1.620 1.00 88.47 O
ATOM 1067 CG1 ILE A 138 7.232 -4.199 2.492 1.00 88.47 C
ATOM 1068 CG2 ILE A 138 8.606 -5.151 0.600 1.00 88.47 C
ATOM 1069 CD1 ILE A 138 6.109 -3.559 1.688 1.00 88.47 C
ATOM 1070 N ARG A 139 11.687 -5.645 2.028 1.00 87.36 N
ATOM 1071 CA ARG A 139 12.953 -5.733 1.308 1.00 87.36 C
ATOM 1072 C ARG A 139 12.727 -6.094 -0.156 1.00 87.36 C
ATOM 1073 CB ARG A 139 13.876 -6.761 1.966 1.00 87.36 C
ATOM 1074 O ARG A 139 12.125 -7.126 -0.460 1.00 87.36 O
ATOM 1075 CG ARG A 139 14.370 -6.353 3.345 1.00 87.36 C
ATOM 1076 CD ARG A 139 15.334 -7.378 3.924 1.00 87.36 C
ATOM 1077 NE ARG A 139 15.741 -7.028 5.282 1.00 87.36 N
ATOM 1078 NH1 ARG A 139 17.092 -8.879 5.577 1.00 87.36 N
ATOM 1079 NH2 ARG A 139 16.869 -7.337 7.259 1.00 87.36 N
ATOM 1080 CZ ARG A 139 16.566 -7.749 6.036 1.00 87.36 C
ATOM 1081 N LEU A 140 13.264 -5.201 -1.016 1.00 86.06 N
ATOM 1082 CA LEU A 140 13.037 -5.357 -2.448 1.00 86.06 C
ATOM 1083 C LEU A 140 14.271 -5.936 -3.134 1.00 86.06 C
ATOM 1084 CB LEU A 140 12.669 -4.014 -3.083 1.00 86.06 C
ATOM 1085 O LEU A 140 15.255 -5.225 -3.352 1.00 86.06 O
ATOM 1086 CG LEU A 140 11.412 -3.330 -2.542 1.00 86.06 C
ATOM 1087 CD1 LEU A 140 11.325 -1.897 -3.058 1.00 86.06 C
ATOM 1088 CD2 LEU A 140 10.166 -4.119 -2.926 1.00 86.06 C
ATOM 1089 N GLY A 141 14.597 -7.224 -2.835 1.00 81.06 N
ATOM 1090 CA GLY A 141 15.694 -7.984 -3.415 1.00 81.06 C
ATOM 1091 C GLY A 141 16.563 -7.161 -4.347 1.00 81.06 C
ATOM 1092 O GLY A 141 17.296 -6.276 -3.901 1.00 81.06 O
ATOM 1093 N ALA A 142 16.255 -7.428 -5.779 1.00 82.27 N
ATOM 1094 CA ALA A 142 17.069 -6.818 -6.827 1.00 82.27 C
ATOM 1095 C ALA A 142 16.843 -5.310 -6.890 1.00 82.27 C
ATOM 1096 CB ALA A 142 16.760 -7.456 -8.179 1.00 82.27 C
ATOM 1097 O ALA A 142 17.615 -4.586 -7.522 1.00 82.27 O
ATOM 1098 N GLY A 143 15.890 -4.822 -6.144 1.00 84.22 N
ATOM 1099 CA GLY A 143 15.569 -3.403 -6.149 1.00 84.22 C
ATOM 1100 C GLY A 143 14.611 -3.012 -7.258 1.00 84.22 C
ATOM 1101 O GLY A 143 14.346 -3.804 -8.165 1.00 84.22 O
ATOM 1102 N ILE A 144 13.915 -1.913 -6.977 1.00 87.68 N
ATOM 1103 CA ILE A 144 12.978 -1.342 -7.939 1.00 87.68 C
ATOM 1104 C ILE A 144 13.564 -0.064 -8.533 1.00 87.68 C
ATOM 1105 CB ILE A 144 11.607 -1.052 -7.288 1.00 87.68 C
ATOM 1106 O ILE A 144 13.821 0.903 -7.812 1.00 87.68 O
ATOM 1107 CG1 ILE A 144 10.989 -2.346 -6.745 1.00 87.68 C
ATOM 1108 CG2 ILE A 144 10.667 -0.374 -8.289 1.00 87.68 C
ATOM 1109 CD1 ILE A 144 9.655 -2.146 -6.038 1.00 87.68 C
ATOM 1110 N SER A 145 13.784 -0.188 -9.855 1.00 86.91 N
ATOM 1111 CA SER A 145 14.379 0.952 -10.545 1.00 86.91 C
ATOM 1112 C SER A 145 13.323 1.991 -10.909 1.00 86.91 C
ATOM 1113 CB SER A 145 15.110 0.493 -11.808 1.00 86.91 C
ATOM 1114 O SER A 145 12.133 1.786 -10.662 1.00 86.91 O
ATOM 1115 OG SER A 145 14.200 -0.062 -12.742 1.00 86.91 O
ATOM 1116 N GLN A 146 13.703 3.068 -11.487 1.00 82.48 N
ATOM 1117 CA GLN A 146 12.836 4.186 -11.844 1.00 82.48 C
ATOM 1118 C GLN A 146 11.860 3.795 -12.950 1.00 82.48 C
ATOM 1119 CB GLN A 146 13.668 5.393 -12.281 1.00 82.48 C
ATOM 1120 O GLN A 146 10.828 4.444 -13.132 1.00 82.48 O
ATOM 1121 CG GLN A 146 14.480 5.154 -13.547 1.00 82.48 C
ATOM 1122 CD GLN A 146 15.366 6.331 -13.906 1.00 82.48 C
ATOM 1123 NE2 GLN A 146 16.152 6.180 -14.967 1.00 82.48 N
ATOM 1124 OE1 GLN A 146 15.345 7.369 -13.237 1.00 82.48 O
ATOM 1125 N THR A 147 12.225 2.722 -13.671 1.00 85.27 N
ATOM 1126 CA THR A 147 11.385 2.302 -14.787 1.00 85.27 C
ATOM 1127 C THR A 147 10.260 1.391 -14.304 1.00 85.27 C
ATOM 1128 CB THR A 147 12.210 1.576 -15.865 1.00 85.27 C
ATOM 1129 O THR A 147 9.326 1.099 -15.053 1.00 85.27 O
ATOM 1130 CG2 THR A 147 13.230 2.514 -16.502 1.00 85.27 C
ATOM 1131 OG1 THR A 147 12.902 0.473 -15.266 1.00 85.27 O
ATOM 1132 N GLN A 148 10.451 0.971 -13.039 1.00 88.60 N
ATOM 1133 CA GLN A 148 9.418 0.109 -12.474 1.00 88.60 C
ATOM 1134 C GLN A 148 8.558 0.868 -11.467 1.00 88.60 C
ATOM 1135 CB GLN A 148 10.046 -1.117 -11.809 1.00 88.60 C
ATOM 1136 O GLN A 148 8.915 1.969 -11.043 1.00 88.60 O
ATOM 1137 CG GLN A 148 10.790 -2.027 -12.776 1.00 88.60 C
ATOM 1138 CD GLN A 148 11.385 -3.246 -12.095 1.00 88.60 C
ATOM 1139 NE2 GLN A 148 11.490 -4.345 -12.833 1.00 88.60 N
ATOM 1140 OE1 GLN A 148 11.747 -3.199 -10.915 1.00 88.60 O
ATOM 1141 N HIS A 149 7.381 0.230 -11.215 1.00 88.08 N
ATOM 1142 CA HIS A 149 6.435 0.908 -10.335 1.00 88.08 C
ATOM 1143 C HIS A 149 6.081 0.039 -9.133 1.00 88.08 C
ATOM 1144 CB HIS A 149 5.167 1.287 -11.102 1.00 88.08 C
ATOM 1145 O HIS A 149 5.890 -1.171 -9.271 1.00 88.08 O
ATOM 1146 CG HIS A 149 5.428 2.102 -12.328 1.00 88.08 C
ATOM 1147 CD2 HIS A 149 5.673 1.730 -13.607 1.00 88.08 C
ATOM 1148 ND1 HIS A 149 5.459 3.479 -12.314 1.00 88.08 N
ATOM 1149 CE1 HIS A 149 5.712 3.921 -13.535 1.00 88.08 C
ATOM 1150 NE2 HIS A 149 5.846 2.879 -14.338 1.00 88.08 N
ATOM 1151 N LEU A 150 6.060 0.736 -8.003 1.00 90.10 N
ATOM 1152 CA LEU A 150 5.694 0.091 -6.748 1.00 90.10 C
ATOM 1153 C LEU A 150 4.411 0.691 -6.182 1.00 90.10 C
ATOM 1154 CB LEU A 150 6.826 0.223 -5.726 1.00 90.10 C
ATOM 1155 O LEU A 150 4.315 1.908 -6.006 1.00 90.10 O
ATOM 1156 CG LEU A 150 6.630 -0.508 -4.397 1.00 90.10 C
ATOM 1157 CD1 LEU A 150 6.605 -2.017 -4.622 1.00 90.10 C
ATOM 1158 CD2 LEU A 150 7.727 -0.127 -3.410 1.00 90.10 C
ATOM 1159 N TYR A 151 3.458 -0.256 -5.882 1.00 89.51 N
ATOM 1160 CA TYR A 151 2.157 0.226 -5.433 1.00 89.51 C
ATOM 1161 C TYR A 151 1.729 -0.476 -4.150 1.00 89.51 C
ATOM 1162 CB TYR A 151 1.100 0.013 -6.521 1.00 89.51 C
ATOM 1163 O TYR A 151 2.125 -1.616 -3.897 1.00 89.51 O
ATOM 1164 CG TYR A 151 1.343 0.825 -7.770 1.00 89.51 C
ATOM 1165 CD1 TYR A 151 0.980 2.169 -7.833 1.00 89.51 C
ATOM 1166 CD2 TYR A 151 1.934 0.251 -8.890 1.00 89.51 C
ATOM 1167 CE1 TYR A 151 1.200 2.921 -8.982 1.00 89.51 C
ATOM 1168 CE2 TYR A 151 2.159 0.993 -10.045 1.00 89.51 C
ATOM 1169 OH TYR A 151 2.010 3.065 -11.222 1.00 89.51 O
ATOM 1170 CZ TYR A 151 1.790 2.325 -10.081 1.00 89.51 C
ATOM 1171 N VAL A 152 0.992 0.251 -3.361 1.00 88.97 N
ATOM 1172 CA VAL A 152 0.201 -0.349 -2.292 1.00 88.97 C
ATOM 1173 C VAL A 152 -1.283 -0.277 -2.643 1.00 88.97 C
ATOM 1174 CB VAL A 152 0.462 0.344 -0.936 1.00 88.97 C
ATOM 1175 O VAL A 152 -1.817 0.807 -2.888 1.00 88.97 O
ATOM 1176 CG1 VAL A 152 -0.401 -0.276 0.162 1.00 88.97 C
ATOM 1177 CG2 VAL A 152 1.942 0.257 -0.569 1.00 88.97 C
ATOM 1178 N VAL A 153 -1.835 -1.459 -2.726 1.00 88.76 N
ATOM 1179 CA VAL A 153 -3.238 -1.554 -3.114 1.00 88.76 C
ATOM 1180 C VAL A 153 -4.073 -2.021 -1.924 1.00 88.76 C
ATOM 1181 CB VAL A 153 -3.433 -2.511 -4.311 1.00 88.76 C
ATOM 1182 O VAL A 153 -3.738 -3.015 -1.275 1.00 88.76 O
ATOM 1183 CG1 VAL A 153 -4.901 -2.562 -4.728 1.00 88.76 C
ATOM 1184 CG2 VAL A 153 -2.555 -2.083 -5.485 1.00 88.76 C
ATOM 1185 N MET A 154 -5.133 -1.320 -1.720 1.00 88.40 N
ATOM 1186 CA MET A 154 -5.961 -1.635 -0.560 1.00 88.40 C
ATOM 1187 C MET A 154 -7.403 -1.905 -0.978 1.00 88.40 C
ATOM 1188 CB MET A 154 -5.917 -0.495 0.460 1.00 88.40 C
ATOM 1189 O MET A 154 -7.905 -1.292 -1.921 1.00 88.40 O
ATOM 1190 CG MET A 154 -4.541 -0.268 1.065 1.00 88.40 C
ATOM 1191 SD MET A 154 -4.537 1.074 2.317 1.00 88.40 S
ATOM 1192 CE MET A 154 -2.826 1.655 2.158 1.00 88.40 C
ATOM 1193 N TYR A 155 -7.925 -2.832 -0.305 1.00 87.23 N
ATOM 1194 CA TYR A 155 -9.336 -3.165 -0.468 1.00 87.23 C
ATOM 1195 C TYR A 155 -10.054 -3.171 0.876 1.00 87.23 C
ATOM 1196 CB TYR A 155 -9.491 -4.529 -1.149 1.00 87.23 C
ATOM 1197 O TYR A 155 -9.670 -3.905 1.789 1.00 87.23 O
ATOM 1198 CG TYR A 155 -10.927 -4.964 -1.315 1.00 87.23 C
ATOM 1199 CD1 TYR A 155 -11.496 -5.899 -0.453 1.00 87.23 C
ATOM 1200 CD2 TYR A 155 -11.717 -4.443 -2.334 1.00 87.23 C
ATOM 1201 CE1 TYR A 155 -12.818 -6.305 -0.603 1.00 87.23 C
ATOM 1202 CE2 TYR A 155 -13.040 -4.842 -2.494 1.00 87.23 C
ATOM 1203 OH TYR A 155 -14.890 -6.169 -1.778 1.00 87.23 O
ATOM 1204 CZ TYR A 155 -13.581 -5.771 -1.624 1.00 87.23 C
ATOM 1205 N THR A 156 -11.074 -2.359 0.848 1.00 86.18 N
ATOM 1206 CA THR A 156 -11.761 -2.230 2.129 1.00 86.18 C
ATOM 1207 C THR A 156 -13.210 -2.694 2.014 1.00 86.18 C
ATOM 1208 CB THR A 156 -11.724 -0.777 2.638 1.00 86.18 C
ATOM 1209 O THR A 156 -13.827 -2.566 0.955 1.00 86.18 O
ATOM 1210 CG2 THR A 156 -10.289 -0.279 2.774 1.00 86.18 C
ATOM 1211 OG1 THR A 156 -12.425 0.065 1.715 1.00 86.18 O
ATOM 1212 N SER A 157 -13.723 -3.295 3.038 1.00 83.06 N
ATOM 1213 CA SER A 157 -15.109 -3.750 3.082 1.00 83.06 C
ATOM 1214 C SER A 157 -16.053 -2.610 3.449 1.00 83.06 C
ATOM 1215 CB SER A 157 -15.265 -4.896 4.083 1.00 83.06 C
ATOM 1216 O SER A 157 -17.247 -2.665 3.147 1.00 83.06 O
ATOM 1217 OG SER A 157 -14.892 -4.480 5.385 1.00 83.06 O
ATOM 1218 N GLU A 158 -15.523 -1.527 4.005 1.00 84.44 N
ATOM 1219 CA GLU A 158 -16.275 -0.334 4.383 1.00 84.44 C
ATOM 1220 C GLU A 158 -15.476 0.935 4.097 1.00 84.44 C
ATOM 1221 CB GLU A 158 -16.663 -0.388 5.863 1.00 84.44 C
ATOM 1222 O GLU A 158 -14.287 0.867 3.778 1.00 84.44 O
ATOM 1223 CG GLU A 158 -17.731 0.621 6.256 1.00 84.44 C
ATOM 1224 CD GLU A 158 -18.244 0.431 7.674 1.00 84.44 C
ATOM 1225 OE1 GLU A 158 -19.238 1.091 8.055 1.00 84.44 O
ATOM 1226 OE2 GLU A 158 -17.647 -0.385 8.412 1.00 84.44 O
ATOM 1227 N ALA A 159 -16.212 2.043 4.248 1.00 84.31 N
ATOM 1228 CA ALA A 159 -15.518 3.312 4.045 1.00 84.31 C
ATOM 1229 C ALA A 159 -14.536 3.588 5.179 1.00 84.31 C
ATOM 1230 CB ALA A 159 -16.523 4.455 3.925 1.00 84.31 C
ATOM 1231 O ALA A 159 -14.899 3.513 6.356 1.00 84.31 O
ATOM 1232 N VAL A 160 -13.242 3.817 4.802 1.00 86.87 N
ATOM 1233 CA VAL A 160 -12.169 3.958 5.781 1.00 86.87 C
ATOM 1234 C VAL A 160 -11.321 5.182 5.444 1.00 86.87 C
ATOM 1235 CB VAL A 160 -11.283 2.694 5.838 1.00 86.87 C
ATOM 1236 O VAL A 160 -11.107 5.493 4.270 1.00 86.87 O
ATOM 1237 CG1 VAL A 160 -10.139 2.882 6.833 1.00 86.87 C
ATOM 1238 CG2 VAL A 160 -12.121 1.472 6.208 1.00 86.87 C
ATOM 1239 N LYS A 161 -11.004 5.872 6.518 1.00 86.92 N
ATOM 1240 CA LYS A 161 -9.996 6.915 6.355 1.00 86.92 C
ATOM 1241 C LYS A 161 -8.593 6.366 6.597 1.00 86.92 C
ATOM 1242 CB LYS A 161 -10.273 8.083 7.303 1.00 86.92 C
ATOM 1243 O LYS A 161 -8.344 5.709 7.610 1.00 86.92 O
ATOM 1244 CG LYS A 161 -11.549 8.848 6.986 1.00 86.92 C
ATOM 1245 CD LYS A 161 -11.753 10.015 7.944 1.00 86.92 C
ATOM 1246 CE LYS A 161 -13.061 10.744 7.667 1.00 86.92 C
ATOM 1247 NZ LYS A 161 -13.289 11.860 8.634 1.00 86.92 N
ATOM 1248 N THR A 162 -7.742 6.625 5.633 1.00 89.13 N
ATOM 1249 CA THR A 162 -6.417 6.022 5.731 1.00 89.13 C
ATOM 1250 C THR A 162 -5.329 7.083 5.598 1.00 89.13 C
ATOM 1251 CB THR A 162 -6.215 4.938 4.655 1.00 89.13 C
ATOM 1252 O THR A 162 -5.506 8.077 4.891 1.00 89.13 O
ATOM 1253 CG2 THR A 162 -7.313 3.882 4.727 1.00 89.13 C
ATOM 1254 OG1 THR A 162 -6.239 5.550 3.360 1.00 89.13 O
ATOM 1255 N VAL A 163 -4.356 6.887 6.425 1.00 89.51 N
ATOM 1256 CA VAL A 163 -3.139 7.684 6.320 1.00 89.51 C
ATOM 1257 C VAL A 163 -1.947 6.773 6.035 1.00 89.51 C
ATOM 1258 CB VAL A 163 -2.887 8.506 7.604 1.00 89.51 C
ATOM 1259 O VAL A 163 -1.601 5.918 6.855 1.00 89.51 O
ATOM 1260 CG1 VAL A 163 -1.596 9.315 7.483 1.00 89.51 C
ATOM 1261 CG2 VAL A 163 -4.072 9.426 7.890 1.00 89.51 C
ATOM 1262 N LEU A 164 -1.367 7.016 4.872 1.00 89.56 N
ATOM 1263 CA LEU A 164 -0.230 6.197 4.468 1.00 89.56 C
ATOM 1264 C LEU A 164 1.065 7.002 4.520 1.00 89.56 C
ATOM 1265 CB LEU A 164 -0.443 5.642 3.058 1.00 89.56 C
ATOM 1266 O LEU A 164 1.150 8.086 3.938 1.00 89.56 O
ATOM 1267 CG LEU A 164 0.670 4.751 2.505 1.00 89.56 C
ATOM 1268 CD1 LEU A 164 0.699 3.417 3.245 1.00 89.56 C
ATOM 1269 CD2 LEU A 164 0.487 4.533 1.007 1.00 89.56 C
ATOM 1270 N GLU A 165 1.969 6.407 5.230 1.00 88.93 N
ATOM 1271 CA GLU A 165 3.304 6.990 5.315 1.00 88.93 C
ATOM 1272 C GLU A 165 4.372 5.989 4.882 1.00 88.93 C
ATOM 1273 CB GLU A 165 3.589 7.480 6.737 1.00 88.93 C
ATOM 1274 O GLU A 165 4.330 4.821 5.272 1.00 88.93 O
ATOM 1275 CG GLU A 165 2.662 8.594 7.201 1.00 88.93 C
ATOM 1276 CD GLU A 165 2.898 9.010 8.644 1.00 88.93 C
ATOM 1277 OE1 GLU A 165 2.444 10.107 9.042 1.00 88.93 O
ATOM 1278 OE2 GLU A 165 3.544 8.233 9.382 1.00 88.93 O
ATOM 1279 N HIS A 166 5.189 6.466 4.032 1.00 87.71 N
ATOM 1280 CA HIS A 166 6.245 5.547 3.625 1.00 87.71 C
ATOM 1281 C HIS A 166 7.584 6.266 3.499 1.00 87.71 C
ATOM 1282 CB HIS A 166 5.886 4.871 2.300 1.00 87.71 C
ATOM 1283 O HIS A 166 7.624 7.476 3.264 1.00 87.71 O
ATOM 1284 CG HIS A 166 5.758 5.825 1.155 1.00 87.71 C
ATOM 1285 CD2 HIS A 166 6.638 6.175 0.187 1.00 87.71 C
ATOM 1286 ND1 HIS A 166 4.611 6.549 0.914 1.00 87.71 N
ATOM 1287 CE1 HIS A 166 4.791 7.304 -0.157 1.00 87.71 C
ATOM 1288 NE2 HIS A 166 6.013 7.096 -0.616 1.00 87.71 N
ATOM 1289 N ARG A 167 8.585 5.465 3.812 1.00 85.14 N
ATOM 1290 CA ARG A 167 9.976 5.873 3.644 1.00 85.14 C
ATOM 1291 C ARG A 167 10.737 4.878 2.774 1.00 85.14 C
ATOM 1292 CB ARG A 167 10.664 6.012 5.004 1.00 85.14 C
ATOM 1293 O ARG A 167 10.613 3.665 2.955 1.00 85.14 O
ATOM 1294 CG ARG A 167 10.229 7.238 5.791 1.00 85.14 C
ATOM 1295 CD ARG A 167 11.008 7.379 7.091 1.00 85.14 C
ATOM 1296 NE ARG A 167 10.637 8.593 7.813 1.00 85.14 N
ATOM 1297 NH1 ARG A 167 12.014 8.185 9.623 1.00 85.14 N
ATOM 1298 NH2 ARG A 167 10.717 10.074 9.566 1.00 85.14 N
ATOM 1299 CZ ARG A 167 11.123 8.948 8.999 1.00 85.14 C
ATOM 1300 N VAL A 168 11.498 5.481 1.847 1.00 85.42 N
ATOM 1301 CA VAL A 168 12.177 4.585 0.917 1.00 85.42 C
ATOM 1302 C VAL A 168 13.688 4.681 1.118 1.00 85.42 C
ATOM 1303 CB VAL A 168 11.813 4.907 -0.550 1.00 85.42 C
ATOM 1304 O VAL A 168 14.215 5.757 1.411 1.00 85.42 O
ATOM 1305 CG1 VAL A 168 12.503 3.934 -1.504 1.00 85.42 C
ATOM 1306 CG2 VAL A 168 10.298 4.867 -0.744 1.00 85.42 C
ATOM 1307 N TYR A 169 14.338 3.539 0.942 1.00 84.41 N
ATOM 1308 CA TYR A 169 15.793 3.444 0.951 1.00 84.41 C
ATOM 1309 C TYR A 169 16.338 3.276 -0.462 1.00 84.41 C
ATOM 1310 CB TYR A 169 16.250 2.276 1.829 1.00 84.41 C
ATOM 1311 O TYR A 169 16.088 2.259 -1.114 1.00 84.41 O
ATOM 1312 CG TYR A 169 15.823 2.397 3.272 1.00 84.41 C
ATOM 1313 CD1 TYR A 169 16.742 2.725 4.266 1.00 84.41 C
ATOM 1314 CD2 TYR A 169 14.500 2.182 3.644 1.00 84.41 C
ATOM 1315 CE1 TYR A 169 16.353 2.836 5.597 1.00 84.41 C
ATOM 1316 CE2 TYR A 169 14.100 2.290 4.972 1.00 84.41 C
ATOM 1317 OH TYR A 169 14.641 2.726 7.255 1.00 84.41 O
ATOM 1318 CZ TYR A 169 15.032 2.618 5.939 1.00 84.41 C
ATOM 1319 N ILE A 170 17.013 4.334 -0.912 1.00 79.35 N
ATOM 1320 CA ILE A 170 17.402 4.339 -2.318 1.00 79.35 C
ATOM 1321 C ILE A 170 18.918 4.189 -2.434 1.00 79.35 C
ATOM 1322 CB ILE A 170 16.935 5.628 -3.029 1.00 79.35 C
ATOM 1323 O ILE A 170 19.658 4.588 -1.531 1.00 79.35 O
ATOM 1324 CG1 ILE A 170 17.493 6.865 -2.315 1.00 79.35 C
ATOM 1325 CG2 ILE A 170 15.406 5.681 -3.103 1.00 79.35 C
ATOM 1326 CD1 ILE A 170 17.252 8.171 -3.059 1.00 79.35 C
ATOM 1327 N GLU A 171 19.314 3.465 -3.459 1.00 76.18 N
ATOM 1328 CA GLU A 171 20.702 3.424 -3.910 1.00 76.18 C
ATOM 1329 C GLU A 171 20.914 4.318 -5.128 1.00 76.18 C
ATOM 1330 CB GLU A 171 21.120 1.987 -4.232 1.00 76.18 C
ATOM 1331 O GLU A 171 20.216 4.180 -6.134 1.00 76.18 O
ATOM 1332 CG GLU A 171 22.624 1.801 -4.375 1.00 76.18 C
ATOM 1333 CD GLU A 171 23.028 0.357 -4.627 1.00 76.18 C
ATOM 1334 OE1 GLU A 171 24.235 0.092 -4.831 1.00 76.18 O
ATOM 1335 OE2 GLU A 171 22.131 -0.516 -4.622 1.00 76.18 O
ATOM 1336 N VAL A 172 21.574 5.494 -4.960 1.00 65.41 N
ATOM 1337 CA VAL A 172 21.890 6.348 -6.100 1.00 65.41 C
ATOM 1338 C VAL A 172 23.189 5.880 -6.752 1.00 65.41 C
ATOM 1339 CB VAL A 172 22.006 7.831 -5.683 1.00 65.41 C
ATOM 1340 O VAL A 172 24.127 5.476 -6.061 1.00 65.41 O
ATOM 1341 CG1 VAL A 172 22.253 8.717 -6.903 1.00 65.41 C
ATOM 1342 CG2 VAL A 172 20.748 8.277 -4.941 1.00 65.41 C
TER 1343 VAL A 172
ENDMDL
END
modelcenter/PP-HelixFold/APP/T1037.fasta 0 → 100644
浏览文件 @ dde08b36
>T1037 S0A2C3d4, , 404 residues|
SKINFYTTTIETLETEDQNNTLTTFKVQNVSNASTIFSNGKTYWNFARPSYISNRINTFKNNPGVLRQLLNTSYGQSSLWAKHLLGEEKNVTGDFVLAGNARESASENRLKSLELSIFNSLQEKDKGAEGNDNGSISIVDQLADKLNKVLRGGTKNGTSIYSTVTPGDKSTLHEIKIDHFIPETISSFSNGTMIFNDKIVNAFTDHFVSEVNRMKEAYQELETLPESKRVVHYHTDARGNVMKDGKLAGNAFKSGHILSELSFDQITQDDNEMLKLYNEDGSPINPKGAVSNEQKILIKQTINKVLNQRIKENIRYFKDQGLVIDTVNKDGNKGFHFHGLDKSIMSEYTDDIQLTEFDISHVVSDFTLNSILASIEYTKLFTGDPANYKNMVDFFKRVPATYTN
\ No newline at end of file
modelcenter/PP-HelixFold/APP/T1037_pred.pdb 0 → 100644
浏览文件 @ dde08b36
因为 它太大了无法显示 source diff 。你可以改为 查看blob。
modelcenter/PP-HelixFold/APP/app.py 0 → 100644
浏览文件 @ dde08b36
!pip install -q gradio
import gradio as gr
import os
def molecule(input_pdb):
mol = read_mol(input_pdb)
x = (
"""<!DOCTYPE html>
<html>
<head>
<meta http-equiv="content-type" content="text/html; charset=UTF-8" />
<style>
body{
font-family:sans-serif
}
.mol-container {
width: 100%;
height: 600px;
position: relative;
}
.mol-container select{
background-image:None;
}
</style>
<script src="https://3Dmol.csb.pitt.edu/build/3Dmol-min.js"></script>
</head>
<body>
<div id="container" class="mol-container"></div>
<script>
let pdb = `"""
+ mol
+ """`
$(document).ready(function () {
let element = $("#container");
let config = { backgroundColor: "white" };
let viewer = $3Dmol.createViewer(element, config);
viewer.addModel(pdb, "pdb");
viewer.getModel(0).setStyle({}, { cartoon: { color:"spectrum" } });
viewer.zoomTo();
viewer.render();
viewer.zoom(1, 1000); /* slight zoom */
})
</script>
</body></html>"""
)
return f"""<iframe style="width: 100%; height: 600px" name="result" allow="midi; geolocation; microphone; camera;
display-capture; encrypted-media;" sandbox="allow-modals allow-forms
allow-scripts allow-same-origin allow-popups
allow-top-navigation-by-user-activation allow-downloads" allowfullscreen=""
allowpaymentrequest="" frameborder="0" srcdoc='{x}'></iframe>"""
def get_pdb(pdb_code="", filepath=""):
if pdb_code is None or pdb_code == "":
try:
return filepath.name
except AttributeError as e:
return None
else:
os.system(f"wget -qnc https://files.rcsb.org/view/{pdb_code}.pdb")
return f"{pdb_code}.pdb"
def read_mol(molpath):
with open(molpath, "r") as fp:
lines = fp.readlines()
mol = ""
for l in lines:
mol += l
return mol
def update(fastaName='',fastaContent=''):
if(fastaName==''):
return None
else:
return molecule(fastaName+"_pred.pdb")
demo = gr.Blocks()
with demo:
gr.Markdown("# PDB viewer using 3Dmol.js")
with gr.Row():
with gr.Box():
fastaName = gr.Textbox(interactive=False,label='Fasta label')
fastaContent = gr.Textbox(interactive=False,label='Fasta content')
gr.Examples([["T1026", read_mol( "T1026.fasta")],["T1037", read_mol("T1037.fasta")]], [fastaName,fastaContent])
btn = gr.Button("View")
mol = gr.HTML()
btn.click(fn=update, inputs=[fastaName,fastaContent], outputs=mol)
demo.launch()
\ No newline at end of file
modelcenter/PP-HelixFold/APP/app.yml 0 → 100644
浏览文件 @ dde08b36
【PP-HelixFold-App-YAML】
APP_Info:
title: PP-HelixFold-App
colorFrom: blue
colorTo: yellow
sdk: gradio
sdk_version: 3.4.1
app_file: app.py
license: apache-2.0
device: gpu
\ No newline at end of file
modelcenter/PP-HelixFold/benchmark_cn.md 0 → 100644
浏览文件 @ dde08b36
## 1. 推理 Benchmark
### 1.1 软硬件环境
PP-Helixfold模型的推理测试是在NVIDIA A100 (40G)单卡上完成的，batch size大小为1。为了能复现我们论文中报告的实验结果，需在特定环境下进行实验。
* Python: 3.7
* CUDA 11.2
* CUDNN 8.10.1
* NCCL 2.12.12.
### 1.2 数据集
PP-HelixFold模型使用的训练样本25%来自RCSB PDB，75%来自自蒸馏数据集。测试时，我们搜集了87个CASP14的结构域蛋白和371个从2021-09-04到2022-02-19的CAMEO蛋白作为测试集。
### 1.3 模型效果
通过与原版AlphaFold2模型和哥伦比亚大学Mohammed AlQuraishi教授团队基于PyTorch复现的OpenFold模型的性能对比测试显示，PP-HelixFold模型的训练性能相比AlphaFold2提升106.97%，相比OpenFold提升104.86%，将训练耗时从约11天减少到7.5天，并且在使用混合并行时能进一步降低至5.3天。在性能大幅度提升的同时，PP-HelixFold从头端到端完整训练可以达到AlphaFold2论文媲美的精度。在包含87个蛋白的CASP14数据集和371个蛋白的CAMEO数据集上，PP-HelixFold模型的TM-score指标分别达到0.8771和0.8885，与原版AlphaFold2准确率相当甚至更优。
![](https://github.com/PaddlePaddle/PaddleHelix/blob/dev/.github/HelixFold_computational_performance.png)
![](https://github.com/PaddlePaddle/PaddleHelix/blob/dev/.github/HelixFold_accuracy.png)
## 2. 相关使用说明
请参考：https://github.com/PaddlePaddle/PaddleHelix/tree/dev/apps/protein_folding/helixfold
modelcenter/PP-HelixFold/benchmark_en.md 0 → 100644
浏览文件 @ dde08b36
## 1. Inference Benchmark
### 1.1 Environment
The PP-Helixfold model's inference test is tested on single-card NVIDIA A100 (40G), batch size=1. To reproduce the results reported in our paper, specific environment settings are required as below.
* Python: 3.7
* CUDA 11.2
* CUDNN 8.10.1
* NCCL 2.12.12.
### 1.2 Datasets
For training, the PP-Helixfold model uses 25% of samples from RCSB PDB and 75% of self-distillation samples. For evaluation, we collect 87 domain targets from CASP14 and 371 protein targets from CAMEO, ranging from 2021-09-04 to 2022-02-19.
### 1.3 Performance
Compared with the computational performance of AlphaFold2 reported in the paper and OpenFold implemented through PyTorch, PP-Helixfold reduces the training time from about 11 days to 7.5 days, and it can be further reduced to only 5.3 days when using hybrid parallelism. Training PP-Helixfold from scratch can achieve competitive accuracy with AlphaFold2.
![](https://github.com/PaddlePaddle/PaddleHelix/blob/dev/.github/HelixFold_computational_performance.png)
![](https://github.com/PaddlePaddle/PaddleHelix/blob/dev/.github/HelixFold_accuracy.png)
## 2. Reference
Ref: https://github.com/PaddlePaddle/PaddleHelix/tree/dev/apps/protein_folding/helixfold
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# 提供模型推理所需预训练模型参数和数据库下载：
| 模型名称 | 模型简介 | 模型参数大小 | 下载地址 |
|--------|----|------------|------------|
| AlphaFold2_parameters | 蛋白质结构预测 | ~ 93M | [预训练模型](https://storage.googleapis.com/alphafold/alphafold_params_2021-10-27.tar) |
| 数据库名称 | 功能简介 | 数据库大小 | 下载地址 |
|--------|----|------------|------------|
| bfd | MSA搜索 | ~ 1.7 TB (解压前: 271.6 GB) | [bfd](https://storage.googleapis.com/alphafold-databases/casp14_versions/bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt.tar.gz) |
| small_bfd | MSA搜索 | ~ 17 GB (解压前: 9.6 GB) | [small_bfd](https://storage.googleapis.com/alphafold-databases/reduced_dbs/bfd-first_non_consensus_sequences.fasta.gz) |
| mgnify | MSA搜索 | ~ 64 GB (解压前: 32.9 GB) | [mgnify](https://storage.googleapis.com/alphafold-databases/casp14_versions/mgy_clusters_2018_12.fa.gz) |
| uniclust30 | MSA搜索 | ~ 86 GB (解压前: 24.9 GB) | [uniclust30](https://storage.googleapis.com/alphafold-databases/casp14_versions/uniclust30_2018_08_hhsuite.tar.gz) |
| uniref90 | MSA搜索 | ~ 58 GB (解压前: 29.7 GB) | [uniref90](ftp://ftp.uniprot.org/pub/databases/uniprot/uniref/uniref90/uniref90.fasta.gz) |
| pdb70 | 模板搜索 | ~ 56 GB (解压前: 19.5 GB) | [pdb70](http://wwwuser.gwdg.de/~compbiol/data/hhsuite/databases/hhsuite_dbs/old-releases/pdb70_from_mmcif_200401.tar.gz) |
| pdb_mmcif | 模板搜索 | ~ 206 GB (解压前: 46 GB) | [pdb_mmcif](rsync.rcsb.org::ftp_data/structures/divided/mmCIF/) |
\ No newline at end of file
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# Download
| model | task | model_size | download |
|--------|----|------------|------------|
| AlphaFold2_parameters | Protein_Structure_Prediction | ~ 93M | [pretrained_models](https://storage.googleapis.com/alphafold/alphafold_params_2021-10-27.tar) |
| database | task | size | download |
|--------|----|------------|------------|
| bfd | MSA_Search | ~ 1.7 TB (download: 271.6 GB) | [bfd](https://storage.googleapis.com/alphafold-databases/casp14_versions/bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt.tar.gz) |
| small_bfd | MSA_Search | ~ 17 GB (download: 9.6 GB) | [small_bfd](https://storage.googleapis.com/alphafold-databases/reduced_dbs/bfd-first_non_consensus_sequences.fasta.gz) |
| mgnify | MSA_Search | ~ 64 GB (download: 32.9 GB) | [mgnify](https://storage.googleapis.com/alphafold-databases/casp14_versions/mgy_clusters_2018_12.fa.gz) |
| uniclust30 | MSA_Search | ~ 86 GB (download: 24.9 GB) | [uniclust30](https://storage.googleapis.com/alphafold-databases/casp14_versions/uniclust30_2018_08_hhsuite.tar.gz) |
| uniref90 | MSA_Search | ~ 58 GB (download: 29.7 GB) | [uniref90](ftp://ftp.uniprot.org/pub/databases/uniprot/uniref/uniref90/uniref90.fasta.gz) |
| pdb70 | Template_Search | ~ 56 GB (download: 19.5 GB) | [pdb70](http://wwwuser.gwdg.de/~compbiol/data/hhsuite/databases/hhsuite_dbs/old-releases/pdb70_from_mmcif_200401.tar.gz) |
| pdb_mmcif | Template_Search | ~ 206 GB (download: 46 GB) | [pdb_mmcif](rsync.rcsb.org::ftp_data/structures/divided/mmCIF/) |
\ No newline at end of file
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【PP-HelixFold-YAML】(注：本yaml样例仅供大家了解数据结构，研发同学会提供页面配置前端工具，到时候自动生成yaml文件)
Model_Info:
name: "PP-HelixFold"
description:
description_en:
update_time:
icon:
from_repo: "PaddleHelix"
Task:
-
tag: "生物计算"
tag_en: "Biological Computing"
sub_tag: "蛋白质结构预测"
sub_tag_en: "Protein Structure Prediction"
Example:
-
tag:
tag_en:
sub_tag:
sub_tag_en:
title:
title_en:
url:
url_en:
Datasets: "RCSB PDB, Self-distillation datasets, CAMEO, CASP14"
Pulisher: "Baidu"
License: "Apache 2.0"
Paper:
-
title: HelixFold: "An Efficient Implementation of AlphaFold2 using PaddlePaddle"
url: "https://arxiv.org/abs/2207.05477"
-
title: "Efficient AlphaFold2 Training using Parallel Evoformer and Branch Parallelism"
url: "https://arxiv.org/abs/2211.00235"
IfTraining: 1
IfOnlineDemo: 1
modelcenter/PP-HelixFold/introduction_cn.ipynb 0 → 100644
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{
"cells": [
{
"cell_type": "markdown",
"id": "69972530-dd2b-443c-a1e1-6bcebe1c46b9",
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"source": [
"## 1. PP-HelixFold模型简介\n",
"\n",
"AlphaFold2是一款高精度的蛋白质结构预测模型。PP-HelixFold基于PaddlePaddle框架在GPU和DCU上完整复现了AlphaFold2的训练和推理流程，并进一步提升模型性能与精度。通过与原版AlphaFold2模型和哥伦比亚大学Mohammed AlQuraishi教授团队基于PyTorch复现的OpenFold模型的性能对比测试显示，PP-HelixFold将训练耗时从约11天减少到7.5天。在性能大幅度提升的同时，PP-HelixFold从头端到端完整训练可以达到AlphaFold2论文媲美的精度。\n",
"\n",
"<p align=\"center\">\n",
"<img src=\"https://github.com/PaddlePaddle/PaddleHelix/blob/dev/.github/HelixFold_computational_performance.png?raw=true\" align=\"middle\" height=\"50%\" width=\"50%\" />\n",
"<img src=\"https://github.com/PaddlePaddle/PaddleHelix/blob/dev/.github/HelixFold_accuracy.png?raw=true\" align=\"middle\" height=\"60%\" width=\"60%\" />\n",
"</p>\n",
"\n",
"\n",
"## 2. 技术创新\n",
"\n",
"* **分支并行与混合并行策略** PP-HelixFold创新性地提出**分支并行 (Branch Parallelism, BP)** 策略，将不同的网络模型分支放在不同的卡上并行计算，从而在initial training阶段大幅提高了模型并行效率和训练速度。并且，分支并行和已有的**动态轴并行 (Dynamic Axial Parallelism, DAP)** 和**数据并行 (Data Parallelism, DP)** 结合使用，通过BP-DAP-DP三维混合并行，进一步加快了模型的整体训练速度。\n",
"\n",
"* **算子融合优化技术和张量融合低频次访存技术** 针对AlphaFold2中Gated Self-Attention小算子组合CPU调度开销大、模型参数小、参数个数多的问题，PP-HelixFold将Gated Self-Attention整个模块融合用一个算子实现，将CPU调度开销优化到极致。同时，将数千个小张量融合成一个连续的大张量，模型参数的梯度、优化器状态都相应更新，大幅减少了访存次数、CPU调度开销和显存碎片，从而提升了训练速度。\n",
"\n",
"* **多维度显存优化方案** 采用Recompute、BFloat16、显存复用、Subbatch（Chunking）等技术，将显存峰值降低到40G以内，同时支持MSA长度为512、ExtraMSA长度为5120、残基序列长度为384的最大模型配置的微调训练，从而解决了模型结构深，中间结果计算量大，ExtraMSAStack输入过长等导致无法训练的问题。\n",
"\n",
"\n",
"## 3. 线上服务\n",
"\n",
"如果您想免安装直接尝试使用我们的模型，我们还提供了线上服务器[PaddleHelix HelixFold Forecast](https://paddlehelix.baidu.com/app/drug/protein/forecast)。\n",
"\n",
"\n",
"## 4. 环境需求\n",
"\n",
"为了能复现我们论文中报告的实验结果，需在特定环境下进行实验。\n",
"\n",
"- python: 3.7\n",
"- cuda: 11.2\n",
"- cudnn: 8.10.1\n",
"- nccl: 2.12.12\n",
"\n",
"\n",
"## 4. 模型如何使用\n",
"\n",
"### 安装\n",
"\n",
"PP-HelixFold基于[PaddlePaddle](https://github.com/paddlepaddle/paddle)实现。\n",
"通过`pip`安装的Python相关库在`requirements.txt`文件中提供，PP-HelixFold需要使用的`openmm==7.5.1`和`pdbfixer`工具，仅可通过`conda`安装。 同时，还需要安装`kalign`、[HH-suite](https://github.com/soedinglab/hh-suite)和`jackhmmer`等工具来生成多序列比对文件。下载脚本需要支持`aria2c`。\n",
"\n",
"我们提供脚本`setup_env`来安装`conda`环境和所需的所有第三方工具库。您可以在`setup_env`中更改环境名字和CUDA版本。运行命令如下：\n",
"```bash\n",
"git clone https://github.com/PaddlePaddle/PaddleHelix.git # download PaddleHelix\n",
"cd https://github.com/PaddlePaddle/PaddleHelix/tree/dev/apps/protein_folding/helixfold\n",
"wget https://paddle-wheel.bj.bcebos.com/develop/linux/linux-gpu-cuda11.2-cudnn8-mkl-gcc8.2-avx/paddlepaddle_gpu-0.0.0.post112-cp37-cp37m-linux_x86_64.whl\n",
"sh setup_env\n",
"conda activate helixfold # activate the conda environment\n",
"```\n",
"注意：如果您环境中的Python3和CUDA版本与我们提供的Paddle whl包不匹配，请参考[这里](https://www.paddlepaddle.org.cn/whl/linux/gpu/develop.html)下载安装对应版本的PaddlePaddle `dev`包。\n",
"\n",
"为了代码运行时支持开启DAP/BP/DP-DAP-BP模式，您还需安装`ppfleetx`。更多详细信息请参考[这里](https://github.com/PaddlePaddle/PaddleFleetX/tree/release/2.4/projects/protein_folding)。\n",
"```bash\n",
"git clone https://github.com/PaddlePaddle/PaddleFleetX.git\n",
"git checkout release/2.4 # change branch\n",
"python setup.py develop # install ppfleetx\n",
"```\n",
"\n",
"### 使用\n",
"\n",
"在运行PP-HelixFold前，需要先下载所需的数据库和预训练模型参数。\n",
"\n",
"与原版AlphaFold2一样，您可以运行脚本`scripts/download_all_data.sh`下载所有所需的数据库和预训练模型参数文件：\n",
"\n",
"* 默认选项:\n",
"\n",
" ```bash\n",
" scripts/download_all_data.sh <DOWNLOAD_DIR>\n",
" ```\n",
"\n",
" 将下载完整版数据库。完整版数据库和预训练模型参数文件的解压前总大小约415 GB，解压后约2.2 TB。\n",
"\n",
"* `reduced_dbs`选项:\n",
"\n",
" ```bash\n",
" scripts/download_all_data.sh <DOWNLOAD_DIR> reduced_dbs\n",
" ```\n",
"\n",
" 将下载精简版数据库。精简版数据库和预训练模型参数文件的解压前总大小约190 GB，解压后约530 GB。\n",
"\n",
"### PP-HelixFold模型推理\n",
"\n",
"可以使用如下脚本运行PP-HelixFold模型推理单个或多个蛋白序列文件：\n",
"\n",
"* 在单卡GPU上推理（DP模式）：\n",
" ```bash\n",
" fasta_file=\"target.fasta\" # path to the target protein\n",
" model_name=\"model_5\" # the alphafold model name\n",
" DATA_DIR=\"data\" # path to the databases\n",
" OUTPUT_DIR=\"helixfold_output\" # path to save the outputs\n",
"\n",
" python run_helixfold.py \\\n",
" --fasta_paths=${fasta_file} \\\n",
" --data_dir=${DATA_DIR} \\\n",
" --bfd_database_path=${DATA_DIR}/bfd/bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt \\\n",
" --small_bfd_database_path=${DATA_DIR}/small_bfd/bfd-first_non_consensus_sequences.fasta \\\n",
" --uniclust30_database_path=${DATA_DIR}/uniclust30/uniclust30_2018_08/uniclust30_2018_08 \\\n",
" --uniref90_database_path=${DATA_DIR}/uniref90/uniref90.fasta \\\n",
" --mgnify_database_path=${DATA_DIR}/mgnify/mgy_clusters_2018_12.fa \\\n",
" --pdb70_database_path=${DATA_DIR}/pdb70/pdb70 \\\n",
" --template_mmcif_dir=${DATA_DIR}/pdb_mmcif/mmcif_files \\\n",
" --obsolete_pdbs_path=${DATA_DIR}/pdb_mmcif/obsolete.dat \\\n",
" --max_template_date=2020-05-14 \\\n",
" --model_names=${model_name} \\\n",
" --output_dir=${OUTPUT_DIR} \\\n",
" --preset='reduced_dbs' \\\n",
" --jackhmmer_binary_path /opt/conda/envs/helixfold/bin/jackhmmer \\\n",
" --hhblits_binary_path /opt/conda/envs/helixfold/bin/hhblits \\\n",
" --hhsearch_binary_path /opt/conda/envs/helixfold/bin/hhsearch \\\n",
" --kalign_binary_path /opt/conda/envs/helixfold/bin/kalign \\\n",
" --random_seed=0\n",
" ```\n",
"\n",
"* 在多卡GPU上推理（DAP模式）：\n",
" ```bash\n",
" fasta_file=\"target.fasta\" # path to the target protein\n",
" model_name=\"model_5\" # the alphafold model name\n",
" DATA_DIR=\"data\" # path to the databases\n",
" OUTPUT_DIR=\"helixfold_output\" # path to save the outputs\n",
" log_dir=\"demo_log\" # path to log file\n",
"\n",
" distributed_args=\"--run_mode=collective --log_dir=${log_dir}\"\n",
" python -m paddle.distributed.launch ${distributed_args} \\\n",
" --gpus=\"0,1,2,3,4,5,6,7\" \\\n",
" run_helixfold.py \\\n",
" --distributed \\\n",
" --dap_degree 8 \\\n",
" --fasta_paths=${fasta_file} \\\n",
" --data_dir=${DATA_DIR} \\\n",
" --bfd_database_path=${DATA_DIR}/bfd/bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt \\\n",
" --small_bfd_database_path=${DATA_DIR}/small_bfd/bfd-first_non_consensus_sequences.fasta \\\n",
" --uniclust30_database_path=${DATA_DIR}/uniclust30/uniclust30_2018_08/uniclust30_2018_08 \\\n",
" --uniref90_database_path=${DATA_DIR}/uniref90/uniref90.fasta \\\n",
" --mgnify_database_path=${DATA_DIR}/mgnify/mgy_clusters_2018_12.fa \\\n",
" --pdb70_database_path=${DATA_DIR}/pdb70/pdb70 \\\n",
" --template_mmcif_dir=${DATA_DIR}/pdb_mmcif/mmcif_files \\\n",
" --obsolete_pdbs_path=${DATA_DIR}/pdb_mmcif/obsolete.dat \\\n",
" --max_template_date=2020-05-14 \\\n",
" --model_names=${model_name} \\\n",
" --output_dir=${OUTPUT_DIR} \\\n",
" --preset='reduced_dbs' \\\n",
" --seed 2022 \\\n",
" --jackhmmer_binary_path /opt/conda/envs/helixfold/bin/jackhmmer \\\n",
" --hhblits_binary_path /opt/conda/envs/helixfold/bin/hhblits \\\n",
" --hhsearch_binary_path /opt/conda/envs/helixfold/bin/hhsearch \\\n",
" --kalign_binary_path /opt/conda/envs/helixfold/bin/kalign \\\n",
" --random_seed=0\n",
" ```\n",
"您可以使用命令`python run_helixfold.py -h`查找各参数选项具体描述与定义。\n",
"\n",
"### PP-HelixFold模型在CASP14 Demo上推理\n",
"\n",
"为了使用方便，我们提供一键式运行脚本`gpu_infer.sh`来运行目录`demo_data/casp14_demo`底下的部分CASP14蛋白。您可以运行以下命令来使用：\n",
"\n",
"```bash\n",
"sh gpu_infer.sh T1026\n",
"```\n",
"\n",
"注意：运行demo蛋白T1026和T1037，您无需下载庞大的数据库，仅需下载预训练模型参数即可使用。\n",
"\n",
"\n",
"## 5. 相关论文以及引用信息\n",
"\n",
"如果您使用了该代码库里的任何代码和数据，请引用：\n",
"\n",
"```bibtex\n",
"@article{AlphaFold2021,\n",
" author={Jumper, John and Evans, Richard and Pritzel, Alexander and Green, Tim and Figurnov, Michael and Ronneberger, Olaf and Tunyasuvunakool, Kathryn and Bates, Russ and {\\v{Z}}{\\'\\i}dek, Augustin and Potapenko, Anna and Bridgland, Alex and Meyer, Clemens and Kohl, Simon A A and Ballard, Andrew J and Cowie, Andrew and Romera-Paredes, Bernardino and Nikolov, Stanislav and Jain, Rishub and Adler, Jonas and Back, Trevor and Petersen, Stig and Reiman, David and Clancy, Ellen and Zielinski, Michal and Steinegger, Martin and Pacholska, Michalina and Berghammer, Tamas and Bodenstein, Sebastian and Silver, David and Vinyals, Oriol and Senior, Andrew W and Kavukcuoglu, Koray and Kohli, Pushmeet and Hassabis, Demis},\n",
" journal={Nature},\n",
" title={Highly accurate protein structure prediction with {AlphaFold}},\n",
" year={2021},\n",
" volume={596},\n",
" number={7873},\n",
" pages={583--589},\n",
" doi={10.1038/s41586-021-03819-2}\n",
"}\n",
"\n",
"@article{wang2022helixfold,\n",
" title={HelixFold: An Efficient Implementation of AlphaFold2 using PaddlePaddle},\n",
" author={Wang, Guoxia and Fang, Xiaomin and Wu, Zhihua and Liu, Yiqun and Xue, Yang and Xiang, Yingfei and Yu, Dianhai and Wang, Fan and Ma, Yanjun},\n",
" journal={arXiv preprint arXiv:2207.05477},\n",
" year={2022}\n",
"}\n",
"\n",
"@article{wang2022efficient_alphafold2,\n",
" title={Efficient AlphaFold2 Training using Parallel Evoformer and Branch Parallelism},\n",
" author={Wang, Guoxia and Wu, Zhihua and Fang, Xiaomin and Xiang, Yingfei and Liu, Yiqun and Yu, Dianhai and Ma, Yanjun},\n",
" journal={arXiv preprint arXiv:2211.00235},\n",
" year={2022}\n",
"}\n",
"```\n",
"\n",
"## 6. 版权所有\n",
"\n",
"PP-HelixFold代码使用的是Apache 2.0 License许可文件，该许可与原版AlphaFold2相同。但是，我们使用了由DeepMind提供的AlphaFold2预训练模型参数，根据CC BY-NC 4.0 license许可文件规定，仅可用于非商业用途。\n"
]
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{
"cells": [
{
"cell_type": "markdown",
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"metadata": {},
"source": [
"## 1. PP-HelixFold Introduction\n",
"\n",
"AlphaFold2 is an accurate protein structure prediction pipeline. PP-HelixFold provides an efficient and improved implementation of the complete training and inference pipelines of AlphaFold2 in GPU and DCU. Compared with the computational performance of AlphaFold2 reported in the paper and OpenFold implemented through PyTorch, PP-HelixFold reduces the training time from about 11 days to 7.5 days. Training PP-HelixFold from scratch can achieve competitive accuracy with AlphaFold2.\n",
"\n",
"<p align=\"center\">\n",
"<img src=\"https://github.com/PaddlePaddle/PaddleHelix/blob/dev/.github/HelixFold_computational_performance.png?raw=true\" align=\"middle\" height=\"50%\" width=\"50%\" />\n",
"<img src=\"https://github.com/PaddlePaddle/PaddleHelix/blob/dev/.github/HelixFold_accuracy.png?raw=true\" align=\"middle\" height=\"60%\" width=\"60%\" />\n",
"</p>\n",
"\n",
"\n",
"## 2. Technical Highlights for Efficient Implementation\n",
"\n",
"* **Branch Parallelism and Hybrid Parallelism** PP-HelixFold proposes **Branch Parallelism (BP)** to split the calculation branch across multiple devices in order to accelerate computation during the initial training phase. The training cost is further reduced by training with **Hybrid Parallelism**, combining BP with Dynamic Axial Parallelism (DAP) and Data Parallelism (DP).\n",
"\n",
"* **Operator Fusion and Tensor Fusion to Reduce the Cost of Scheduling** Scheduling a huge number of operators is one of the bottlenecks for the training. To reduce the cost of scheduling, **Fused Gated Self-Attention** is utilized to combine multiple blocks into an operator, and thousands of tensors are fused into only a few tensors.\n",
"\n",
"* **Multi-dimensional Memory Optimization** Multiple techniques, including Recompute, BFloat16, In-place memory, and Subbatch (Chunking), are exploited to reduce the memory required for training.\n",
"\n",
"\n",
"## 3. Online Service\n",
"\n",
"For those who want to try out our model without any installation, we also provide an online interface [PaddleHelix HelixFold Forecast](https://paddlehelix.baidu.com/app/drug/protein/forecast) through web service.\n",
"\n",
"\n",
"## 4. Environment\n",
"\n",
"To reproduce the results reported in our paper, specific environment settings are required as below. \n",
"\n",
"- python: 3.7\n",
"- cuda: 11.2\n",
"- cudnn: 8.10.1\n",
"- nccl: 2.12.12\n",
"\n",
"\n",
"## 4. How to Use the Model\n",
"\n",
"### Installation\n",
"\n",
"PP-HelixFold depends on [PaddlePaddle](https://github.com/paddlepaddle/paddle).\n",
"Python dependencies available through `pip` is provided in `requirements.txt`. PP-HelixFold also depends on `openmm==7.5.1` and `pdbfixer`, which are only available via `conda`. For producing multiple sequence alignments, `kalign`, the [HH-suite](https://github.com/soedinglab/hh-suite) and `jackhmmer` are also needed. The download scripts require `aria2c`.\n",
"\n",
"We provide a script `setup_env` that setup a `conda` environment and installs all dependencies. You can change the name of the environment and CUDA version in `setup_env`. Run:\n",
"```bash\n",
"git clone https://github.com/PaddlePaddle/PaddleHelix.git # download PaddleHelix\n",
"cd https://github.com/PaddlePaddle/PaddleHelix/tree/dev/apps/protein_folding/helixfold\n",
"wget https://paddle-wheel.bj.bcebos.com/develop/linux/linux-gpu-cuda11.2-cudnn8-mkl-gcc8.2-avx/paddlepaddle_gpu-0.0.0.post112-cp37-cp37m-linux_x86_64.whl\n",
"sh setup_env\n",
"conda activate helixfold # activate the conda environment\n",
"```\n",
"Note: If you have a different version of python3 and cuda, please refer to [here](https://www.paddlepaddle.org.cn/whl/linux/gpu/develop.html) for the compatible PaddlePaddle `dev` package.\n",
"\n",
"In order to run scripts with DAP/BP/DP-DAP-BP mode, you also need to install `ppfleetx`. Please refer to [here](https://github.com/PaddlePaddle/PaddleFleetX/tree/release/2.4/projects/protein_folding) for more details.\n",
"```bash\n",
"git clone https://github.com/PaddlePaddle/PaddleFleetX.git\n",
"git checkout release/2.4 # change branch\n",
"python setup.py develop # install ppfleetx\n",
"```\n",
"\n",
"### Usage\n",
"\n",
"In order to run PP-HelixFold, the genetic databases and model parameters are required.\n",
"\n",
"You can use a script `scripts/download_all_data.sh`, which is the same as the original AlphaFold that can be used to download and set up all databases and model parameters:\n",
"\n",
"* Default:\n",
"\n",
" ```bash\n",
" scripts/download_all_data.sh <DOWNLOAD_DIR>\n",
" ```\n",
"\n",
" will download the full databases. The total download size for the full databases is around 415 GB and the total size when unzipped is 2.2 TB. \n",
"\n",
"* With `reduced_dbs`:\n",
"\n",
" ```bash\n",
" scripts/download_all_data.sh <DOWNLOAD_DIR> reduced_dbs\n",
" ```\n",
"\n",
" will download a reduced version of the databases to be used with the\n",
" `reduced_dbs` preset. The total download size for the reduced databases is around 190 GB and the total size when unzipped is around 530 GB. \n",
"\n",
"### Running PP-HelixFold for Inference\n",
"\n",
"To run inference on a sequence or multiple sequences using a set of DeepMind's pretrained parameters, run e.g.:\n",
"\n",
"* Inference on single GPU (DP):\n",
" ```bash\n",
" fasta_file=\"target.fasta\" # path to the target protein\n",
" model_name=\"model_5\" # the alphafold model name\n",
" DATA_DIR=\"data\" # path to the databases\n",
" OUTPUT_DIR=\"helixfold_output\" # path to save the outputs\n",
"\n",
" python run_helixfold.py \\\n",
" --fasta_paths=${fasta_file} \\\n",
" --data_dir=${DATA_DIR} \\\n",
" --bfd_database_path=${DATA_DIR}/bfd/bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt \\\n",
" --small_bfd_database_path=${DATA_DIR}/small_bfd/bfd-first_non_consensus_sequences.fasta \\\n",
" --uniclust30_database_path=${DATA_DIR}/uniclust30/uniclust30_2018_08/uniclust30_2018_08 \\\n",
" --uniref90_database_path=${DATA_DIR}/uniref90/uniref90.fasta \\\n",
" --mgnify_database_path=${DATA_DIR}/mgnify/mgy_clusters_2018_12.fa \\\n",
" --pdb70_database_path=${DATA_DIR}/pdb70/pdb70 \\\n",
" --template_mmcif_dir=${DATA_DIR}/pdb_mmcif/mmcif_files \\\n",
" --obsolete_pdbs_path=${DATA_DIR}/pdb_mmcif/obsolete.dat \\\n",
" --max_template_date=2020-05-14 \\\n",
" --model_names=${model_name} \\\n",
" --output_dir=${OUTPUT_DIR} \\\n",
" --preset='reduced_dbs' \\\n",
" --jackhmmer_binary_path /opt/conda/envs/helixfold/bin/jackhmmer \\\n",
" --hhblits_binary_path /opt/conda/envs/helixfold/bin/hhblits \\\n",
" --hhsearch_binary_path /opt/conda/envs/helixfold/bin/hhsearch \\\n",
" --kalign_binary_path /opt/conda/envs/helixfold/bin/kalign \\\n",
" --random_seed=0\n",
" ```\n",
"\n",
"* Inference on multiple GPUs (DAP):\n",
" ```bash\n",
" fasta_file=\"target.fasta\" # path to the target protein\n",
" model_name=\"model_5\" # the alphafold model name\n",
" DATA_DIR=\"data\" # path to the databases\n",
" OUTPUT_DIR=\"helixfold_output\" # path to save the outputs\n",
" log_dir=\"demo_log\" # path to log file\n",
"\n",
" distributed_args=\"--run_mode=collective --log_dir=${log_dir}\"\n",
" python -m paddle.distributed.launch ${distributed_args} \\\n",
" --gpus=\"0,1,2,3,4,5,6,7\" \\\n",
" run_helixfold.py \\\n",
" --distributed \\\n",
" --dap_degree 8 \\\n",
" --fasta_paths=${fasta_file} \\\n",
" --data_dir=${DATA_DIR} \\\n",
" --bfd_database_path=${DATA_DIR}/bfd/bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt \\\n",
" --small_bfd_database_path=${DATA_DIR}/small_bfd/bfd-first_non_consensus_sequences.fasta \\\n",
" --uniclust30_database_path=${DATA_DIR}/uniclust30/uniclust30_2018_08/uniclust30_2018_08 \\\n",
" --uniref90_database_path=${DATA_DIR}/uniref90/uniref90.fasta \\\n",
" --mgnify_database_path=${DATA_DIR}/mgnify/mgy_clusters_2018_12.fa \\\n",
" --pdb70_database_path=${DATA_DIR}/pdb70/pdb70 \\\n",
" --template_mmcif_dir=${DATA_DIR}/pdb_mmcif/mmcif_files \\\n",
" --obsolete_pdbs_path=${DATA_DIR}/pdb_mmcif/obsolete.dat \\\n",
" --max_template_date=2020-05-14 \\\n",
" --model_names=${model_name} \\\n",
" --output_dir=${OUTPUT_DIR} \\\n",
" --preset='reduced_dbs' \\\n",
" --seed 2022 \\\n",
" --jackhmmer_binary_path /opt/conda/envs/helixfold/bin/jackhmmer \\\n",
" --hhblits_binary_path /opt/conda/envs/helixfold/bin/hhblits \\\n",
" --hhsearch_binary_path /opt/conda/envs/helixfold/bin/hhsearch \\\n",
" --kalign_binary_path /opt/conda/envs/helixfold/bin/kalign \\\n",
" --random_seed=0\n",
" ```\n",
"You can use `python run_helixfold.py -h` to find the description of the arguments.\n",
"\n",
"### Running PP-HelixFold for CASP14 Demo\n",
"\n",
"For convenience, we also provide a demo script `gpu_infer.sh` for some CASP14 proteins under folder `demo_data/casp14_demo`. To run them, you just need to execute following command:\n",
"\n",
"```bash\n",
"sh gpu_infer.sh T1026\n",
"```\n",
"\n",
"Note that such demo for T1026 and T1037 can work without downloading large MSA datasets, only model parameters are required.\n",
"\n",
"\n",
"## 5. Related papers and citations\n",
"\n",
"If you use the code or data in this repos, please cite:\n",
"\n",
"```bibtex\n",
"@article{AlphaFold2021,\n",
" author={Jumper, John and Evans, Richard and Pritzel, Alexander and Green, Tim and Figurnov, Michael and Ronneberger, Olaf and Tunyasuvunakool, Kathryn and Bates, Russ and {\\v{Z}}{\\'\\i}dek, Augustin and Potapenko, Anna and Bridgland, Alex and Meyer, Clemens and Kohl, Simon A A and Ballard, Andrew J and Cowie, Andrew and Romera-Paredes, Bernardino and Nikolov, Stanislav and Jain, Rishub and Adler, Jonas and Back, Trevor and Petersen, Stig and Reiman, David and Clancy, Ellen and Zielinski, Michal and Steinegger, Martin and Pacholska, Michalina and Berghammer, Tamas and Bodenstein, Sebastian and Silver, David and Vinyals, Oriol and Senior, Andrew W and Kavukcuoglu, Koray and Kohli, Pushmeet and Hassabis, Demis},\n",
" journal={Nature},\n",
" title={Highly accurate protein structure prediction with {AlphaFold}},\n",
" year={2021},\n",
" volume={596},\n",
" number={7873},\n",
" pages={583--589},\n",
" doi={10.1038/s41586-021-03819-2}\n",
"}\n",
"\n",
"@article{wang2022helixfold,\n",
" title={HelixFold: An Efficient Implementation of AlphaFold2 using PaddlePaddle},\n",
" author={Wang, Guoxia and Fang, Xiaomin and Wu, Zhihua and Liu, Yiqun and Xue, Yang and Xiang, Yingfei and Yu, Dianhai and Wang, Fan and Ma, Yanjun},\n",
" journal={arXiv preprint arXiv:2207.05477},\n",
" year={2022}\n",
"}\n",
"\n",
"@article{wang2022efficient_alphafold2,\n",
" title={Efficient AlphaFold2 Training using Parallel Evoformer and Branch Parallelism},\n",
" author={Wang, Guoxia and Wu, Zhihua and Fang, Xiaomin and Xiang, Yingfei and Liu, Yiqun and Yu, Dianhai and Ma, Yanjun},\n",
" journal={arXiv preprint arXiv:2211.00235},\n",
" year={2022}\n",
"}\n",
"```\n",
"\n",
"## 6. Copyright\n",
"\n",
"PP-HelixFold code is licensed under the Apache 2.0 License, which is same as AlphaFold. However, we use the AlphaFold parameters pretrained by DeepMind, which are made available for non-commercial use only under the terms of the CC BY-NC 4.0 license.\n"
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