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cg-schnet / structures /1fme_5beads.pdb
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Add pre-trained CGSchNet model, protein configurations, and PDB structures
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MODEL 0
ATOM 0 N GLU A 1 -14.196 7.703 4.296 1.00 0.00 N
ATOM 1 CA GLU A 1 -13.829 6.504 3.488 1.00 0.00 C
ATOM 2 CB GLU A 1 -15.154 5.986 2.925 1.00 0.00 C
ATOM 3 C GLU A 1 -12.882 6.904 2.352 1.00 0.00 C
ATOM 4 O GLU A 1 -13.313 7.259 1.271 1.00 0.00 O
ATOM 5 N GLN A 2 -11.596 6.846 2.593 1.00 0.00 N
ATOM 6 CA GLN A 2 -10.613 7.221 1.531 1.00 0.00 C
ATOM 7 CB GLN A 2 -9.270 7.360 2.255 1.00 0.00 C
ATOM 8 C GLN A 2 -10.538 6.120 0.469 1.00 0.00 C
ATOM 9 O GLN A 2 -11.281 5.159 0.507 1.00 0.00 O
ATOM 10 N TYR A 3 -9.646 6.258 -0.481 1.00 0.00 N
ATOM 11 CA TYR A 3 -9.515 5.226 -1.559 1.00 0.00 C
ATOM 12 CB TYR A 3 -8.310 5.647 -2.405 1.00 0.00 C
ATOM 13 C TYR A 3 -9.305 3.829 -0.971 1.00 0.00 C
ATOM 14 O TYR A 3 -8.779 3.671 0.115 1.00 0.00 O
ATOM 15 N THR A 4 -9.719 2.816 -1.690 1.00 0.00 N
ATOM 16 CA THR A 4 -9.557 1.419 -1.196 1.00 0.00 C
ATOM 17 CB THR A 4 -10.946 0.787 -1.336 1.00 0.00 C
ATOM 18 C THR A 4 -8.535 0.673 -2.059 1.00 0.00 C
ATOM 19 O THR A 4 -8.743 -0.461 -2.445 1.00 0.00 O
ATOM 20 N ALA A 5 -7.431 1.309 -2.365 1.00 0.00 N
ATOM 21 CA ALA A 5 -6.376 0.662 -3.210 1.00 0.00 C
ATOM 22 CB ALA A 5 -5.150 1.563 -3.080 1.00 0.00 C
ATOM 23 C ALA A 5 -6.018 -0.724 -2.683 1.00 0.00 C
ATOM 24 O ALA A 5 -5.727 -0.879 -1.525 1.00 0.00 O
ATOM 25 N LYS A 6 -6.002 -1.715 -3.525 1.00 0.00 N
ATOM 26 CA LYS A 6 -5.621 -3.082 -3.057 1.00 0.00 C
ATOM 27 CB LYS A 6 -6.793 -4.004 -3.395 1.00 0.00 C
ATOM 28 C LYS A 6 -4.348 -3.527 -3.770 1.00 0.00 C
ATOM 29 O LYS A 6 -4.149 -3.252 -4.939 1.00 0.00 O
ATOM 30 N TYR A 7 -3.479 -4.197 -3.064 1.00 0.00 N
ATOM 31 CA TYR A 7 -2.198 -4.652 -3.679 1.00 0.00 C
ATOM 32 CB TYR A 7 -1.117 -3.858 -2.948 1.00 0.00 C
ATOM 33 C TYR A 7 -2.015 -6.158 -3.475 1.00 0.00 C
ATOM 34 O TYR A 7 -2.084 -6.931 -4.412 1.00 0.00 O
ATOM 35 N LYS A 8 -1.794 -6.578 -2.256 1.00 0.00 N
ATOM 36 CA LYS A 8 -1.617 -8.034 -1.979 1.00 0.00 C
ATOM 37 CB LYS A 8 -0.240 -8.151 -1.323 1.00 0.00 C
ATOM 38 C LYS A 8 -2.715 -8.510 -1.023 1.00 0.00 C
ATOM 39 O LYS A 8 -2.443 -8.993 0.061 1.00 0.00 O
ATOM 40 N GLY A 9 -3.954 -8.363 -1.417 1.00 0.00 N
ATOM 41 CA GLY A 9 -5.080 -8.789 -0.537 1.00 0.00 C
ATOM 42 C GLY A 9 -5.175 -7.832 0.651 1.00 0.00 C
ATOM 43 O GLY A 9 -5.590 -8.208 1.731 1.00 0.00 O
ATOM 44 N ARG A 10 -4.785 -6.595 0.458 1.00 0.00 N
ATOM 45 CA ARG A 10 -4.842 -5.602 1.571 1.00 0.00 C
ATOM 46 CB ARG A 10 -3.424 -5.563 2.144 1.00 0.00 C
ATOM 47 C ARG A 10 -5.215 -4.223 1.028 1.00 0.00 C
ATOM 48 O ARG A 10 -4.428 -3.589 0.348 1.00 0.00 O
ATOM 49 N THR A 11 -6.396 -3.744 1.330 1.00 0.00 N
ATOM 50 CA THR A 11 -6.793 -2.394 0.833 1.00 0.00 C
ATOM 51 CB THR A 11 -8.276 -2.240 1.172 1.00 0.00 C
ATOM 52 C THR A 11 -5.968 -1.326 1.561 1.00 0.00 C
ATOM 53 O THR A 11 -5.609 -1.495 2.712 1.00 0.00 O
ATOM 54 N PHE A 12 -5.665 -0.234 0.908 1.00 0.00 N
ATOM 55 CA PHE A 12 -4.864 0.839 1.567 1.00 0.00 C
ATOM 56 CB PHE A 12 -3.688 1.110 0.620 1.00 0.00 C
ATOM 57 C PHE A 12 -5.720 2.089 1.765 1.00 0.00 C
ATOM 58 O PHE A 12 -6.276 2.630 0.829 1.00 0.00 O
ATOM 59 N ARG A 13 -5.832 2.540 2.986 1.00 0.00 N
ATOM 60 CA ARG A 13 -6.647 3.755 3.277 1.00 0.00 C
ATOM 61 CB ARG A 13 -7.697 3.294 4.289 1.00 0.00 C
ATOM 62 C ARG A 13 -5.750 4.832 3.885 1.00 0.00 C
ATOM 63 O ARG A 13 -6.164 5.593 4.739 1.00 0.00 O
ATOM 64 N ASN A 14 -4.519 4.889 3.449 1.00 0.00 N
ATOM 65 CA ASN A 14 -3.569 5.905 3.992 1.00 0.00 C
ATOM 66 CB ASN A 14 -3.188 5.383 5.378 1.00 0.00 C
ATOM 67 C ASN A 14 -2.334 5.998 3.094 1.00 0.00 C
ATOM 68 O ASN A 14 -1.704 5.003 2.785 1.00 0.00 O
ATOM 69 N GLU A 15 -1.991 7.185 2.667 1.00 0.00 N
ATOM 70 CA GLU A 15 -0.800 7.354 1.778 1.00 0.00 C
ATOM 71 CB GLU A 15 -0.721 8.855 1.489 1.00 0.00 C
ATOM 72 C GLU A 15 0.469 6.873 2.490 1.00 0.00 C
ATOM 73 O GLU A 15 1.371 6.340 1.872 1.00 0.00 O
ATOM 74 N LYS A 16 0.545 7.060 3.784 1.00 0.00 N
ATOM 75 CA LYS A 16 1.753 6.619 4.545 1.00 0.00 C
ATOM 76 CB LYS A 16 1.451 6.940 6.009 1.00 0.00 C
ATOM 77 C LYS A 16 1.980 5.119 4.366 1.00 0.00 C
ATOM 78 O LYS A 16 3.094 4.656 4.212 1.00 0.00 O
ATOM 79 N GLU A 17 0.920 4.370 4.386 1.00 0.00 N
ATOM 80 CA GLU A 17 1.030 2.887 4.218 1.00 0.00 C
ATOM 81 CB GLU A 17 -0.372 2.347 4.510 1.00 0.00 C
ATOM 82 C GLU A 17 1.435 2.550 2.782 1.00 0.00 C
ATOM 83 O GLU A 17 2.432 1.897 2.540 1.00 0.00 O
ATOM 84 N LEU A 18 0.656 2.993 1.830 1.00 0.00 N
ATOM 85 CA LEU A 18 0.963 2.712 0.391 1.00 0.00 C
ATOM 86 CB LEU A 18 -0.099 3.496 -0.395 1.00 0.00 C
ATOM 87 C LEU A 18 2.375 3.187 0.038 1.00 0.00 C
ATOM 88 O LEU A 18 3.118 2.493 -0.632 1.00 0.00 O
ATOM 89 N ARG A 19 2.756 4.351 0.493 1.00 0.00 N
ATOM 90 CA ARG A 19 4.129 4.857 0.190 1.00 0.00 C
ATOM 91 CB ARG A 19 4.206 6.239 0.841 1.00 0.00 C
ATOM 92 C ARG A 19 5.183 3.920 0.792 1.00 0.00 C
ATOM 93 O ARG A 19 6.327 3.919 0.379 1.00 0.00 O
ATOM 94 N ASP A 20 4.807 3.123 1.766 1.00 0.00 N
ATOM 95 CA ASP A 20 5.785 2.188 2.395 1.00 0.00 C
ATOM 96 CB ASP A 20 5.466 2.230 3.890 1.00 0.00 C
ATOM 97 C ASP A 20 5.599 0.769 1.846 1.00 0.00 C
ATOM 98 O ASP A 20 6.535 -0.006 1.791 1.00 0.00 O
ATOM 99 N PHE A 21 4.399 0.422 1.443 1.00 0.00 N
ATOM 100 CA PHE A 21 4.159 -0.951 0.898 1.00 0.00 C
ATOM 101 CB PHE A 21 2.644 -1.080 0.725 1.00 0.00 C
ATOM 102 C PHE A 21 4.866 -1.132 -0.452 1.00 0.00 C
ATOM 103 O PHE A 21 5.866 -1.815 -0.552 1.00 0.00 O
ATOM 104 N ILE A 22 4.332 -0.536 -1.495 1.00 0.00 N
ATOM 105 CA ILE A 22 4.937 -0.668 -2.861 1.00 0.00 C
ATOM 106 CB ILE A 22 4.230 0.391 -3.714 1.00 0.00 C
ATOM 107 C ILE A 22 6.448 -0.403 -2.800 1.00 0.00 C
ATOM 108 O ILE A 22 7.225 -0.980 -3.537 1.00 0.00 O
ATOM 109 N GLU A 23 6.851 0.463 -1.911 1.00 0.00 N
ATOM 110 CA GLU A 23 8.304 0.776 -1.772 1.00 0.00 C
ATOM 111 CB GLU A 23 8.372 1.958 -0.802 1.00 0.00 C
ATOM 112 C GLU A 23 9.036 -0.436 -1.197 1.00 0.00 C
ATOM 113 O GLU A 23 10.184 -0.688 -1.516 1.00 0.00 O
ATOM 114 N LYS A 24 8.373 -1.193 -0.361 1.00 0.00 N
ATOM 115 CA LYS A 24 9.014 -2.402 0.232 1.00 0.00 C
ATOM 116 CB LYS A 24 8.309 -2.613 1.573 1.00 0.00 C
ATOM 117 C LYS A 24 8.798 -3.604 -0.687 1.00 0.00 C
ATOM 118 O LYS A 24 9.740 -4.241 -1.117 1.00 0.00 O
ATOM 119 N PHE A 25 7.561 -3.914 -0.997 1.00 0.00 N
ATOM 120 CA PHE A 25 7.279 -5.066 -1.891 1.00 0.00 C
ATOM 121 CB PHE A 25 5.858 -5.511 -1.541 1.00 0.00 C
ATOM 122 C PHE A 25 7.367 -4.635 -3.359 1.00 0.00 C
ATOM 123 O PHE A 25 6.438 -4.814 -4.124 1.00 0.00 O
ATOM 124 N LYS A 26 8.480 -4.069 -3.753 1.00 0.00 N
ATOM 125 CA LYS A 26 8.638 -3.621 -5.173 1.00 0.00 C
ATOM 126 CB LYS A 26 10.009 -2.945 -5.233 1.00 0.00 C
ATOM 127 C LYS A 26 8.589 -4.815 -6.130 1.00 0.00 C
ATOM 128 O LYS A 26 8.310 -4.667 -7.304 1.00 0.00 O
ATOM 129 N GLY A 27 8.860 -5.990 -5.635 1.00 0.00 N
ATOM 130 CA GLY A 27 8.835 -7.203 -6.505 1.00 0.00 C
ATOM 131 C GLY A 27 10.264 -7.573 -6.904 1.00 0.00 C
ATOM 132 O GLY A 27 10.838 -6.984 -7.802 1.00 0.00 O
ATOM 133 N ARG A 28 10.840 -8.543 -6.242 1.00 0.00 N
ATOM 134 CA ARG A 28 12.235 -8.961 -6.575 1.00 0.00 C
ATOM 135 CB ARG A 28 13.092 -8.426 -5.427 1.00 0.00 C
ATOM 136 C ARG A 28 12.327 -10.487 -6.649 1.00 0.00 C
ATOM 137 O ARG A 28 12.544 -10.995 -7.736 1.00 0.00 O
TER 138 ARG A 28
ENDMDL
END