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spice-electrostatics / model_fitting /mace_md_pol_test /prepared_system.pdb
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 REMARK 1 CREATED WITH OPENMM 8.0, 2024-08-16
CRYST1 35.000 35.000 35.000 90.00 90.00 90.00 P 1 1
HETATM 1 0 mac A 1 -6.778 -1.424 4.200 1.00 0.00 N
HETATM 2 1 mac A 1 -6.878 -0.708 2.896 1.00 0.00 C
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HETATM 4 3 mac A 1 -4.640 -1.504 2.579 1.00 0.00 O
HETATM 5 4 mac A 1 -5.778 -1.527 4.462 1.00 0.00 H
HETATM 6 5 mac A 1 -7.214 -2.365 4.112 1.00 0.00 H
HETATM 7 6 mac A 1 -7.273 -0.879 4.933 1.00 0.00 H
HETATM 8 7 mac A 1 -7.677 -1.140 2.309 1.00 0.00 H
HETATM 9 8 mac A 1 -7.085 0.336 3.073 1.00 0.00 H
HETATM 10 9 mac A 1 -5.452 -0.212 0.999 1.00 0.00 N
HETATM 11 10 mac A 1 -4.189 -0.302 0.213 1.00 0.00 C
HETATM 12 11 mac A 1 -3.197 0.744 0.717 1.00 0.00 C
HETATM 13 12 mac A 1 -3.252 1.898 0.342 1.00 0.00 O
HETATM 14 13 mac A 1 -4.490 -0.048 -1.264 1.00 0.00 C
HETATM 15 14 mac A 1 -3.216 -0.141 -2.068 1.00 0.00 C
HETATM 16 15 mac A 1 -2.780 -1.383 -2.544 1.00 0.00 C
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HETATM 19 18 mac A 1 -1.295 0.927 -3.091 1.00 0.00 C
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HETATM 22 21 mac A 1 -6.203 0.317 0.660 1.00 0.00 H
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HETATM 24 23 mac A 1 -5.189 -0.788 -1.616 1.00 0.00 H
HETATM 25 24 mac A 1 -4.918 0.937 -1.380 1.00 0.00 H
HETATM 26 25 mac A 1 -3.352 -2.273 -2.332 1.00 0.00 H
HETATM 27 26 mac A 1 -2.811 1.973 -1.975 1.00 0.00 H
HETATM 28 27 mac A 1 -1.265 -2.429 -3.660 1.00 0.00 H
HETATM 29 28 mac A 1 -0.722 1.818 -3.303 1.00 0.00 H
HETATM 30 29 mac A 1 0.765 0.437 -4.234 1.00 0.00 H
HETATM 31 30 mac A 1 -2.287 0.349 1.560 1.00 0.00 N
HETATM 32 31 mac A 1 -1.287 1.320 2.084 1.00 0.00 C
HETATM 33 32 mac A 1 -0.301 1.677 0.964 1.00 0.00 C
HETATM 34 33 mac A 1 0.433 0.826 0.502 1.00 0.00 O
HETATM 35 34 mac A 1 -0.523 0.687 3.249 1.00 0.00 C
HETATM 36 35 mac A 1 0.418 1.724 3.866 1.00 0.00 C
HETATM 37 36 mac A 1 -0.069 2.762 4.283 1.00 0.00 O
HETATM 38 37 mac A 1 1.609 1.463 3.911 1.00 0.00 O
HETATM 39 38 mac A 1 -2.259 -0.588 1.846 1.00 0.00 H
HETATM 40 39 mac A 1 -1.795 2.207 2.427 1.00 0.00 H
HETATM 41 40 mac A 1 -1.224 0.346 3.997 1.00 0.00 H
HETATM 42 41 mac A 1 0.055 -0.151 2.889 1.00 0.00 H
HETATM 43 42 mac A 1 -0.311 2.922 0.557 1.00 0.00 N
HETATM 44 43 mac A 1 0.579 3.407 -0.513 1.00 0.00 C
HETATM 45 44 mac A 1 2.002 3.580 0.021 1.00 0.00 C
HETATM 46 45 mac A 1 2.943 3.738 -0.731 1.00 0.00 O
HETATM 47 46 mac A 1 -0.033 4.752 -0.911 1.00 0.00 C
HETATM 48 47 mac A 1 -0.876 5.221 0.298 1.00 0.00 C
HETATM 49 48 mac A 1 -1.199 3.960 1.121 1.00 0.00 C
HETATM 50 49 mac A 1 0.567 2.732 -1.353 1.00 0.00 H
HETATM 51 50 mac A 1 0.750 5.467 -1.123 1.00 0.00 H
HETATM 52 51 mac A 1 -0.670 4.630 -1.773 1.00 0.00 H
HETATM 53 52 mac A 1 -0.308 5.921 0.895 1.00 0.00 H
HETATM 54 53 mac A 1 -1.792 5.679 -0.042 1.00 0.00 H
HETATM 55 54 mac A 1 -0.977 4.125 2.167 1.00 0.00 H
HETATM 56 55 mac A 1 -2.232 3.677 0.991 1.00 0.00 H
HETATM 57 56 mac A 1 2.168 3.542 1.315 1.00 0.00 N
HETATM 58 57 mac A 1 3.531 3.694 1.893 1.00 0.00 C
HETATM 59 58 mac A 1 4.420 2.567 1.368 1.00 0.00 C
HETATM 60 59 mac A 1 5.577 2.766 1.055 1.00 0.00 O
HETATM 61 60 mac A 1 3.450 3.614 3.418 1.00 0.00 C
HETATM 62 61 mac A 1 4.652 4.334 4.030 1.00 0.00 C
HETATM 63 62 mac A 1 5.629 3.303 4.597 1.00 0.00 C
HETATM 64 63 mac A 1 5.649 2.193 4.090 1.00 0.00 O
HETATM 65 64 mac A 1 6.341 3.640 5.529 1.00 0.00 O
HETATM 66 65 mac A 1 1.397 3.406 1.904 1.00 0.00 H
HETATM 67 66 mac A 1 3.944 4.648 1.600 1.00 0.00 H
HETATM 68 67 mac A 1 2.537 4.084 3.756 1.00 0.00 H
HETATM 69 68 mac A 1 3.457 2.580 3.727 1.00 0.00 H
HETATM 70 69 mac A 1 5.147 4.918 3.267 1.00 0.00 H
HETATM 71 70 mac A 1 4.318 4.985 4.823 1.00 0.00 H
HETATM 72 71 mac A 1 3.881 1.383 1.261 1.00 0.00 N
HETATM 73 72 mac A 1 4.684 0.239 0.748 1.00 0.00 C
HETATM 74 73 mac A 1 4.218 -0.101 -0.669 1.00 0.00 C
HETATM 75 74 mac A 1 4.941 -0.687 -1.449 1.00 0.00 O
HETATM 76 75 mac A 1 4.486 -0.974 1.661 1.00 0.00 C
HETATM 77 76 mac A 1 3.204 -1.540 1.423 1.00 0.00 O
HETATM 78 77 mac A 1 4.589 -0.535 3.123 1.00 0.00 C
HETATM 79 78 mac A 1 2.944 1.248 1.514 1.00 0.00 H
HETATM 80 79 mac A 1 5.729 0.510 0.729 1.00 0.00 H
HETATM 81 80 mac A 1 5.248 -1.709 1.456 1.00 0.00 H
HETATM 82 81 mac A 1 3.211 -2.440 1.757 1.00 0.00 H
HETATM 83 82 mac A 1 5.309 0.265 3.208 1.00 0.00 H
HETATM 84 83 mac A 1 4.906 -1.371 3.728 1.00 0.00 H
HETATM 85 84 mac A 1 3.625 -0.188 3.464 1.00 0.00 H
HETATM 86 85 mac A 1 3.014 0.272 -1.008 1.00 0.00 N
HETATM 87 86 mac A 1 2.498 -0.018 -2.375 1.00 0.00 C
HETATM 88 87 mac A 1 1.780 -1.368 -2.385 1.00 0.00 C
HETATM 89 88 mac A 1 1.815 -2.091 -3.362 1.00 0.00 O
HETATM 90 89 mac A 1 2.450 0.749 -0.363 1.00 0.00 H
HETATM 91 90 mac A 1 1.808 0.760 -2.670 1.00 0.00 H
HETATM 92 91 mac A 1 3.323 -0.049 -3.071 1.00 0.00 H
HETATM 93 92 mac A 1 1.127 -1.719 -1.310 1.00 0.00 N
HETATM 94 93 mac A 1 0.411 -3.025 -1.274 1.00 0.00 C
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HETATM 96 95 mac A 1 -0.633 -2.164 0.707 1.00 0.00 O
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HETATM 106 105 mac A 1 1.885 -4.210 -3.104 1.00 0.00 H
HETATM 107 106 mac A 1 -1.545 -3.955 -0.184 1.00 0.00 N
HETATM 108 107 mac A 1 -2.598 -4.011 0.868 1.00 0.00 C
HETATM 109 108 mac A 1 -1.960 -4.395 2.205 1.00 0.00 C
HETATM 110 109 mac A 1 -1.576 -5.528 2.417 1.00 0.00 O
HETATM 111 110 mac A 1 -3.640 -5.067 0.487 1.00 0.00 C
HETATM 112 111 mac A 1 -3.848 -5.068 -0.996 1.00 0.00 C
HETATM 113 112 mac A 1 -3.216 -5.882 -1.873 1.00 0.00 C
HETATM 114 113 mac A 1 -4.743 -4.236 -1.786 1.00 0.00 C
HETATM 115 114 mac A 1 -3.664 -5.596 -3.150 1.00 0.00 N
HETATM 116 115 mac A 1 -4.608 -4.591 -3.148 1.00 0.00 C
HETATM 117 116 mac A 1 -5.648 -3.218 -1.454 1.00 0.00 C
HETATM 118 117 mac A 1 -5.349 -3.958 -4.146 1.00 0.00 C
HETATM 119 118 mac A 1 -6.398 -2.577 -2.455 1.00 0.00 C
HETATM 120 119 mac A 1 -6.248 -2.947 -3.799 1.00 0.00 C
HETATM 121 120 mac A 1 -1.532 -4.627 -0.892 1.00 0.00 H
HETATM 122 121 mac A 1 -3.075 -3.047 0.957 1.00 0.00 H
HETATM 123 122 mac A 1 -3.295 -6.041 0.800 1.00 0.00 H
HETATM 124 123 mac A 1 -4.575 -4.843 0.980 1.00 0.00 H
HETATM 125 124 mac A 1 -2.478 -6.628 -1.618 1.00 0.00 H
HETATM 126 125 mac A 1 -3.364 -6.042 -3.968 1.00 0.00 H
HETATM 127 126 mac A 1 -5.766 -2.927 -0.422 1.00 0.00 H
HETATM 128 127 mac A 1 -5.228 -4.248 -5.180 1.00 0.00 H
HETATM 129 128 mac A 1 -7.093 -1.796 -2.187 1.00 0.00 H
HETATM 130 129 mac A 1 -6.827 -2.451 -4.564 1.00 0.00 H
HETATM 131 130 mac A 1 -1.844 -3.461 3.109 1.00 0.00 N
HETATM 132 131 mac A 1 -1.229 -3.774 4.431 1.00 0.00 C
HETATM 133 132 mac A 1 -1.877 -5.031 5.014 1.00 0.00 C
HETATM 134 133 mac A 1 -1.289 -6.092 4.882 1.00 0.00 O
HETATM 135 134 mac A 1 -2.949 -4.912 5.584 1.00 0.00 O
HETATM 136 135 mac A 1 -2.159 -2.553 2.918 1.00 0.00 H
HETATM 137 136 mac A 1 -0.169 -3.939 4.305 1.00 0.00 H
HETATM 138 137 mac A 1 -1.387 -2.946 5.106 1.00 0.00 H
TER 139 mac A 1
END