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<!doctype html>
<html lang="en">
<head>
<!--
This file is part of Webina, released under the Apache 2.0
License. See LICENSE.md or go to
https://opensource.org/licenses/Apache-2.0 for full details.
Copyright 2020 Jacob D. Durrant.
-->
<meta charset="utf-8">
<title>Webina Minimal Example</title>
<meta name="description" content="Webina Minimal Example">
<meta name="author" content="Jacob Durrant">
</head>
<body>
<p>This file serves as a minimal working example of Webina.</p>
<pre><code id="output"></code></pre>
<script>
// Get text of protein-receptor and ligand PDBQT files.
var receptorPDBQT =
"ATOM 1 N ILE A 1 -9.534 15.237 54.871 0.00 0.00 -0.320 NA\n" +
"ATOM 2 H1 ILE A 1 -9.046 14.342 54.847 0.00 0.00 +0.119 HD\n" +
"ATOM 3 H2 ILE A 1 -9.820 15.493 53.926 0.00 0.00 +0.119 HD\n" +
"ATOM 4 CA ILE A 1 -10.734 15.123 55.738 0.00 0.00 +0.141 C \n" +
"ATOM 5 CB ILE A 1 -10.342 14.738 57.169 0.00 0.00 +0.011 C \n" +
"ATOM 6 CG1 ILE A 1 -9.616 15.853 57.909 0.00 0.00 +0.002 C \n" +
"ATOM 7 CD1 ILE A 1 -8.997 15.348 59.206 0.00 0.00 +0.004 C \n" +
"ATOM 8 CG2 ILE A 1 -9.492 13.475 57.142 0.00 0.00 +0.009 C \n" +
"ATOM 9 C ILE A 1 -11.540 16.417 55.773 0.00 0.00 +0.233 C \n" +
"ATOM 10 N PRO A 2 -12.880 16.283 55.810 0.00 0.00 -0.289 N \n" +
"ATOM 11 CA PRO A 2 -13.815 17.372 55.836 0.00 0.00 +0.162 C \n" +
"ATOM 12 C PRO A 2 -13.815 18.222 57.108 0.00 0.00 +0.234 C \n" +
"ATOM 13 O PRO A 2 -13.335 17.820 58.171 0.00 0.00 -0.274 OA\n" +
"ATOM 14 N GLU A 3 -14.417 19.393 56.987 0.00 0.00 -0.302 N \n" +
"ATOM 15 H GLU A 3 -14.750 19.655 56.098 0.00 0.00 +0.150 HD\n" +
"ATOM 16 CA GLU A 3 -14.613 20.305 58.079 0.00 0.00 +0.159 C \n" +
"ATOM 17 C GLU A 3 -15.377 19.667 59.240 0.00 0.00 +0.234 C \n" +
"ATOM 18 N ALA A 4 -15.024 20.114 60.447 0.00 0.00 -0.303 N \n" +
"ATOM 19 H ALA A 4 -14.234 20.695 60.530 0.00 0.00 +0.149 HD\n" +
"ATOM 20 CA ALA A 4 -15.776 19.765 61.646 0.00 0.00 +0.156 C \n" +
"ATOM 21 CB ALA A 4 -14.908 20.008 62.883 0.00 0.00 +0.038 C \n" +
"ATOM 22 C ALA A 4 -17.060 20.578 61.721 0.00 0.00 +0.236 C \n" +
"ATOM 23 N PRO A 5 -18.051 20.153 62.525 0.00 0.00 -0.288 N \n" +
"ATOM 24 CD PRO A 5 -18.121 18.992 63.419 0.00 0.00 +0.109 C \n" +
"ATOM 25 CG PRO A 5 -19.588 18.905 63.680 0.00 0.00 +0.021 C \n" +
"ATOM 26 CB PRO A 5 -19.951 20.347 63.849 0.00 0.00 +0.033 C \n" +
"ATOM 27 CA PRO A 5 -19.180 21.054 62.750 0.00 0.00 +0.162 C \n" +
"ATOM 28 C PRO A 5 -18.780 22.483 63.123 0.00 0.00 +0.234 C \n" +
"ATOM 29 O PRO A 5 -17.770 22.656 63.773 0.00 0.00 -0.274 OA\n" +
"ATOM 30 N ARG A 6 -19.530 23.483 62.670 0.00 0.00 -0.302 N \n" +
"ATOM 31 H ARG A 6 -20.305 23.275 62.099 0.00 0.00 +0.150 HD\n" +
"ATOM 32 CA ARG A 6 -19.248 24.863 62.986 0.00 0.00 +0.159 C \n" +
"ATOM 33 C ARG A 6 -20.372 25.315 63.910 0.00 0.00 +0.234 C \n" +
"ATOM 34 N ASP A 7 -20.161 25.132 65.201 0.00 0.00 -0.302 N \n" +
"ATOM 35 H ASP A 7 -19.259 24.890 65.512 0.00 0.00 +0.150 HD\n" +
"ATOM 36 CA ASP A 7 -21.239 25.281 66.177 0.00 0.00 +0.169 C \n" +
"ATOM 37 C ASP A 7 -20.779 25.789 67.531 0.00 0.00 +0.234 C \n" +
"ATOM 38 O ASP A 7 -21.470 25.624 68.516 0.00 0.00 -0.274 OA\n" +
"ATOM 39 N GLY A 8 -19.619 26.423 67.588 0.00 0.00 -0.305 N \n" +
"ATOM 40 H GLY A 8 -19.081 26.508 66.768 0.00 0.00 +0.149 HD\n" +
"ATOM 41 CA GLY A 8 -19.108 27.004 68.836 0.00 0.00 +0.200 C \n" +
"ATOM 42 C GLY A 8 -18.422 26.003 69.755 0.00 0.00 +0.231 C \n" +
"ATOM 43 O GLY A 8 -18.093 26.311 70.918 0.00 0.00 -0.274 OA\n" +
"ATOM 44 N GLN A 9 -18.304 24.766 69.285 0.00 0.00 -0.303 N \n" +
"ATOM 45 H GLN A 9 -18.641 24.567 68.382 0.00 0.00 +0.149 HD\n" +
"ATOM 46 CA GLN A 9 -17.690 23.688 70.063 0.00 0.00 +0.159 C \n" +
"ATOM 47 CB GLN A 9 -18.614 22.513 70.311 0.00 0.00 +0.041 C \n" +
"ATOM 48 CG GLN A 9 -19.853 22.887 71.102 0.00 0.00 +0.098 C \n" +
"ATOM 49 CD GLN A 9 -19.522 23.022 72.585 0.00 0.00 +0.211 C \n" +
"ATOM 50 NE2 GLN A 9 -20.322 23.801 73.294 0.00 0.00 -0.329 N \n" +
"ATOM 51 HE21 GLN A 9 -20.155 23.933 74.255 0.00 0.00 +0.145 HD\n" +
"ATOM 52 HE22 GLN A 9 -21.084 24.249 72.860 0.00 0.00 +0.145 HD\n" +
"ATOM 53 OE1 GLN A 9 -18.539 22.430 73.089 0.00 0.00 -0.276 OA\n" +
"ATOM 54 C GLN A 9 -16.402 23.164 69.413 0.00 0.00 +0.234 C \n" +
"ATOM 55 N ALA A 10 -15.438 22.784 70.242 0.00 0.00 -0.303 N \n" +
"ATOM 56 H ALA A 10 -15.573 22.908 71.209 0.00 0.00 +0.149 HD\n" +
"ATOM 57 CA ALA A 10 -14.188 22.191 69.785 0.00 0.00 +0.156 C \n" +
"ATOM 58 CB ALA A 10 -13.119 22.355 70.806 0.00 0.00 +0.038 C \n" +
"ATOM 59 C ALA A 10 -14.309 20.710 69.515 0.00 0.00 +0.234 C \n" +
"ATOM 60 O ALA A 10 -14.973 19.955 70.297 0.00 0.00 -0.274 OA\n" +
"ATOM 61 N TYR A 11 -13.642 20.241 68.481 0.00 0.00 -0.302 N \n" +
"ATOM 62 H TYR A 11 -13.109 20.874 67.947 0.00 0.00 +0.150 HD\n" +
"ATOM 63 CA TYR A 11 -13.647 18.837 68.080 0.00 0.00 +0.163 C \n" +
"ATOM 64 C TYR A 11 -12.226 18.286 67.931 0.00 0.00 +0.234 C \n" +
"ATOM 65 N VAL A 12 -12.112 16.997 68.209 0.00 0.00 -0.302 N \n" +
"ATOM 66 H VAL A 12 -12.887 16.539 68.607 0.00 0.00 +0.150 HD\n" +
"ATOM 67 CA VAL A 12 -10.913 16.220 67.962 0.00 0.00 +0.161 C \n" +
"ATOM 68 CB VAL A 12 -10.300 15.684 69.297 0.00 0.00 +0.012 C \n" +
"ATOM 69 CG2 VAL A 12 -9.866 16.814 70.217 0.00 0.00 +0.009 C \n" +
"ATOM 70 CG1 VAL A 12 -11.279 14.771 69.996 0.00 0.00 +0.009 C \n" +
"ATOM 71 C VAL A 12 -11.208 15.078 66.968 0.00 0.00 +0.234 C \n" +
"ATOM 72 O VAL A 12 -12.358 14.804 66.719 0.00 0.00 -0.274 OA\n" +
"ATOM 73 N ARG A 13 -10.169 14.466 66.413 0.00 0.00 -0.302 N \n" +
"ATOM 74 H ARG A 13 -9.258 14.676 66.723 0.00 0.00 +0.150 HD\n" +
"ATOM 75 CA ARG A 13 -10.361 13.484 65.348 0.00 0.00 +0.159 C \n" +
"ATOM 76 C ARG A 13 -10.193 12.068 65.910 0.00 0.00 +0.234 C \n" +
"ATOM 77 O ARG A 13 -9.168 11.773 66.579 0.00 0.00 -0.274 OA\n" +
"ATOM 78 N LYS A 14 -11.182 11.224 65.684 0.00 0.00 -0.302 N \n" +
"ATOM 79 H LYS A 14 -11.939 11.499 65.117 0.00 0.00 +0.150 HD\n" +
"ATOM 80 CA LYS A 14 -11.163 9.891 66.266 0.00 0.00 +0.159 C \n" +
"ATOM 81 CB LYS A 14 -11.761 9.924 67.683 0.00 0.00 +0.032 C \n" +
"ATOM 82 CG LYS A 14 -11.941 8.567 68.364 0.00 0.00 +0.003 C \n" +
"ATOM 83 CD LYS A 14 -12.521 8.779 69.750 0.00 0.00 +0.015 C \n" +
"ATOM 84 CE LYS A 14 -12.542 7.548 70.628 0.00 0.00 +0.077 C \n" +
"ATOM 85 NZ LYS A 14 -13.672 6.697 70.222 0.00 0.00 -0.330 NA\n" +
"ATOM 86 HZ1 LYS A 14 -13.700 5.865 70.811 0.00 0.00 +0.118 HD\n" +
"ATOM 87 HZ2 LYS A 14 -14.544 7.217 70.326 0.00 0.00 +0.118 HD\n" +
"ATOM 88 C LYS A 14 -11.955 8.999 65.372 0.00 0.00 +0.234 C \n" +
"ATOM 89 N ASP A 15 -11.433 7.811 65.057 0.00 0.00 -0.302 N \n" +
"ATOM 90 H ASP A 15 -10.513 7.593 65.332 0.00 0.00 +0.150 HD\n" +
"ATOM 91 CA ASP A 15 -12.233 6.811 64.291 0.00 0.00 +0.169 C \n" +
"ATOM 92 CB ASP A 15 -13.465 6.283 65.116 0.00 0.00 +0.152 C \n" +
"ATOM 93 CG ASP A 15 -13.075 5.572 66.398 0.00 0.00 +0.307 C \n" +
"ATOM 94 OD2 ASP A 15 -13.861 5.623 67.381 0.00 0.00 -0.481 OA\n" +
"ATOM 95 HD2 ASP A 15 -14.658 6.112 67.319 0.00 0.00 +0.295 HD\n" +
"ATOM 96 OD1 ASP A 15 -12.016 4.945 66.424 0.00 0.00 -0.251 OA\n" +
"ATOM 97 C ASP A 15 -12.742 7.379 62.956 0.00 0.00 +0.234 C \n" +
"ATOM 98 O ASP A 15 -13.838 7.049 62.536 0.00 0.00 -0.274 OA\n" +
"ATOM 99 N GLY A 16 -12.007 8.330 62.351 0.00 0.00 -0.305 N \n" +
"ATOM 100 H GLY A 16 -11.157 8.621 62.753 0.00 0.00 +0.149 HD\n" +
"ATOM 101 CA GLY A 16 -12.473 8.944 61.078 0.00 0.00 +0.200 C \n" +
"ATOM 102 C GLY A 16 -13.701 9.830 61.209 0.00 0.00 +0.231 C \n" +
"ATOM 103 N GLU A 17 -13.853 10.419 62.386 0.00 0.00 -0.303 N \n" +
"ATOM 104 H GLU A 17 -13.157 10.252 63.062 0.00 0.00 +0.149 HD\n" +
"ATOM 105 CA GLU A 17 -14.940 11.280 62.768 0.00 0.00 +0.159 C \n" +
"ATOM 106 CB GLU A 17 -15.943 10.499 63.636 0.00 0.00 +0.043 C \n" +
"ATOM 107 CG GLU A 17 -16.436 9.206 63.035 0.00 0.00 +0.123 C \n" +
"ATOM 108 CD GLU A 17 -17.405 8.503 63.949 0.00 0.00 +0.305 C \n" +
"ATOM 109 OE2 GLU A 17 -17.212 8.631 65.180 0.00 0.00 -0.481 OA\n" +
"ATOM 110 HE2 GLU A 17 -16.498 9.152 65.491 0.00 0.00 +0.295 HD\n" +
"ATOM 111 OE1 GLU A 17 -18.333 7.827 63.431 0.00 0.00 -0.251 OA\n" +
"ATOM 112 C GLU A 17 -14.444 12.435 63.592 0.00 0.00 +0.234 C \n" +
"ATOM 113 O GLU A 17 -13.375 12.373 64.180 0.00 0.00 -0.274 OA\n" +
"ATOM 114 N TRP A 18 -15.228 13.491 63.639 0.00 0.00 -0.302 N \n" +
"ATOM 115 H TRP A 18 -15.975 13.548 63.001 0.00 0.00 +0.150 HD\n" +
"ATOM 116 CA TRP A 18 -15.045 14.574 64.584 0.00 0.00 +0.163 C \n" +
"ATOM 117 C TRP A 18 -15.889 14.312 65.803 0.00 0.00 +0.234 C \n" +
"ATOM 118 N VAL A 19 -15.263 14.338 66.967 0.00 0.00 -0.302 N \n" +
"ATOM 119 H VAL A 19 -14.306 14.571 66.958 0.00 0.00 +0.150 HD\n" +
"ATOM 120 CA VAL A 19 -15.862 14.054 68.253 0.00 0.00 +0.161 C \n" +
"ATOM 121 C VAL A 19 -15.622 15.238 69.160 0.00 0.00 +0.234 C \n" +
"ATOM 122 N LEU A 20 -16.647 15.606 69.929 0.00 0.00 -0.302 N \n" +
"ATOM 123 H LEU A 20 -17.512 15.141 69.860 0.00 0.00 +0.150 HD\n" +
"ATOM 124 CA LEU A 20 -16.473 16.716 70.885 0.00 0.00 +0.159 C \n" +
"ATOM 125 C LEU A 20 -15.278 16.593 71.817 0.00 0.00 +0.234 C \n" +
"ATOM 126 O LEU A 20 -15.138 15.592 72.488 0.00 0.00 -0.274 OA\n" +
"ATOM 127 N LEU A 21 -14.479 17.631 71.930 0.00 0.00 -0.302 N \n" +
"ATOM 128 H LEU A 21 -14.609 18.417 71.351 0.00 0.00 +0.150 HD\n" +
"ATOM 129 CA LEU A 21 -13.401 17.619 72.912 0.00 0.00 +0.159 C \n" +
"ATOM 130 C LEU A 21 -13.942 17.492 74.334 0.00 0.00 +0.234 C \n" +
"ATOM 131 O LEU A 21 -13.353 16.855 75.192 0.00 0.00 -0.274 OA\n" +
"ATOM 132 N SER A 22 -15.055 18.164 74.608 0.00 0.00 -0.301 N \n" +
"ATOM 133 H SER A 22 -15.513 18.658 73.890 0.00 0.00 +0.150 HD\n" +
"ATOM 134 CA SER A 22 -15.604 18.180 75.947 0.00 0.00 +0.184 C \n" +
"ATOM 135 C SER A 22 -15.851 16.778 76.500 0.00 0.00 +0.236 C \n" +
"ATOM 136 O SER A 22 -15.790 16.571 77.707 0.00 0.00 -0.274 OA\n" +
"ATOM 137 N THR A 23 -16.094 15.792 75.664 0.00 0.00 -0.300 N \n" +
"ATOM 138 H THR A 23 -16.109 15.973 74.696 0.00 0.00 +0.150 HD\n" +
"ATOM 139 CA THR A 23 -16.340 14.443 76.138 0.00 0.00 +0.187 C \n" +
"ATOM 140 C THR A 23 -15.156 13.861 76.888 0.00 0.00 +0.236 C \n" +
"ATOM 141 O THR A 23 -15.305 13.028 77.796 0.00 0.00 -0.274 OA\n" +
"ATOM 142 N PHE A 24 -13.982 14.261 76.472 0.00 0.00 -0.302 N \n" +
"ATOM 143 H PHE A 24 -13.947 14.910 75.732 0.00 0.00 +0.150 HD\n" +
"ATOM 144 CA PHE A 24 -12.710 13.795 77.049 0.00 0.00 +0.163 C \n" +
"ATOM 145 C PHE A 24 -12.226 14.651 78.208 0.00 0.00 +0.234 C \n" +
"ATOM 146 O PHE A 24 -11.363 14.227 78.936 0.00 0.00 -0.274 OA\n" +
"ATOM 147 N LEU A 25 -12.721 15.864 78.352 0.00 0.00 -0.304 N \n" +
"ATOM 148 H LEU A 25 -13.374 16.203 77.698 0.00 0.00 +0.149 HD\n" +
"ATOM 149 CA LEU A 25 -12.318 16.702 79.456 0.00 0.00 +0.136 C \n" +
"ATOM 150 C LEU A 25 -13.204 16.484 80.635 0.00 0.00 +0.245 C \n" +
"ATOM 151 O LEU A 25 -14.388 16.069 80.536 0.00 0.00 -0.299 OA\n" +
"ATOM 152 CB LEU A 25 -12.396 18.176 79.084 0.00 0.00 +0.032 C \n" +
"ATOM 153 CG LEU A 25 -11.700 18.552 77.799 0.00 0.00 -0.015 C \n" +
"ATOM 154 CD2 LEU A 25 -10.260 18.097 77.812 0.00 0.00 +0.007 C \n" +
"ATOM 155 CD1 LEU A 25 -11.825 20.039 77.613 0.00 0.00 +0.007 C \n" +
"ATOM 156 CB PHE A 24 -11.610 13.771 75.974 0.00 0.00 +0.067 C \n" +
"ATOM 157 CG PHE A 24 -11.951 12.922 74.793 0.00 0.00 -0.045 A \n" +
"ATOM 158 CD2 PHE A 24 -11.761 11.561 74.830 0.00 0.00 +0.004 A \n" +
"ATOM 159 CE2 PHE A 24 -12.098 10.770 73.746 0.00 0.00 +0.000 A \n" +
"ATOM 160 CZ PHE A 24 -12.702 11.322 72.625 0.00 0.00 +0.000 A \n" +
"ATOM 161 CE1 PHE A 24 -12.889 12.679 72.580 0.00 0.00 +0.000 A \n" +
"ATOM 162 CD1 PHE A 24 -12.548 13.458 73.673 0.00 0.00 +0.004 A \n" +
"ATOM 163 CB THR A 23 -16.706 13.595 74.917 0.00 0.00 +0.141 C \n" +
"ATOM 164 CG2 THR A 23 -16.910 12.134 75.282 0.00 0.00 +0.040 C \n" +
"ATOM 165 OG1 THR A 23 -17.908 14.144 74.337 0.00 0.00 -0.390 OA\n" +
"ATOM 166 HG1 THR A 23 -18.626 14.109 74.988 0.00 0.00 +0.210 HD\n" +
"ATOM 167 CB SER A 22 -16.892 18.997 75.990 0.00 0.00 +0.187 C \n" +
"ATOM 168 OG SER A 22 -17.905 18.468 75.132 0.00 0.00 -0.393 OA\n" +
"ATOM 169 H SER A 22 -18.134 17.570 75.418 0.00 0.00 +0.209 HD\n" +
"ATOM 170 CB LEU A 21 -12.544 18.893 72.746 0.00 0.00 +0.034 C \n" +
"ATOM 171 CG LEU A 21 -11.527 19.158 73.805 0.00 0.00 -0.015 C \n" +
"ATOM 172 CD2 LEU A 21 -10.482 18.105 73.765 0.00 0.00 +0.007 C \n" +
"ATOM 173 CD1 LEU A 21 -10.930 20.522 73.580 0.00 0.00 +0.007 C \n" +
"ATOM 174 CB LEU A 20 -17.722 16.917 71.703 0.00 0.00 +0.034 C \n" +
"ATOM 175 CG LEU A 20 -18.959 17.439 70.979 0.00 0.00 -0.015 C \n" +
"ATOM 176 CD2 LEU A 20 -20.222 17.252 71.783 0.00 0.00 +0.007 C \n" +
"ATOM 177 CD1 LEU A 20 -18.763 18.934 70.701 0.00 0.00 +0.007 C \n" +
"ATOM 178 O VAL A 19 -14.533 15.799 69.150 0.00 0.00 -0.274 OA\n" +
"ATOM 179 CB VAL A 19 -15.340 12.733 68.852 0.00 0.00 +0.012 C \n" +
"ATOM 180 CG2 VAL A 19 -15.923 12.374 70.227 0.00 0.00 +0.009 C \n" +
"ATOM 181 CG1 VAL A 19 -15.462 11.530 67.906 0.00 0.00 +0.009 C \n" +
"ATOM 182 O TRP A 18 -17.110 14.189 65.711 0.00 0.00 -0.274 OA\n" +
"ATOM 183 CB TRP A 18 -15.410 15.910 63.928 0.00 0.00 +0.069 C \n" +
"ATOM 184 CG TRP A 18 -14.531 16.324 62.823 0.00 0.00 -0.020 A \n" +
"ATOM 185 CD2 TRP A 18 -13.202 16.772 62.967 0.00 0.00 +0.003 A \n" +
"ATOM 186 CE3 TRP A 18 -12.372 16.939 64.074 0.00 0.00 +0.010 A \n" +
"ATOM 187 CZ3 TRP A 18 -11.122 17.394 63.890 0.00 0.00 +0.001 A \n" +
"ATOM 188 CH2 TRP A 18 -10.697 17.791 62.609 0.00 0.00 +0.002 A \n" +
"ATOM 189 CZ2 TRP A 18 -11.490 17.656 61.519 0.00 0.00 +0.026 A \n" +
"ATOM 190 CE2 TRP A 18 -12.750 17.170 61.713 0.00 0.00 +0.047 A \n" +
"ATOM 191 NE1 TRP A 18 -13.772 16.942 60.827 0.00 0.00 -0.360 N \n" +
"ATOM 192 HE1 TRP A 18 -13.729 17.110 59.858 0.00 0.00 +0.165 HD\n" +
"ATOM 193 CD1 TRP A 18 -14.852 16.450 61.488 0.00 0.00 +0.087 A \n" +
"ATOM 194 O GLY A 16 -14.418 10.033 60.273 0.00 0.00 -0.274 OA\n" +
"ATOM 195 O LYS A 14 -13.056 9.335 65.017 0.00 0.00 -0.274 OA\n" +
"ATOM 196 CB ARG A 13 -9.349 13.767 64.240 0.00 0.00 +0.035 C \n" +
"ATOM 197 CG ARG A 13 -9.617 13.006 62.951 0.00 0.00 +0.043 C \n" +
"ATOM 198 CD ARG A 13 -10.881 13.490 62.284 0.00 0.00 +0.243 C \n" +
"ATOM 199 NE ARG A 13 -11.142 12.773 61.064 0.00 0.00 -0.114 NA\n" +
"ATOM 200 CZ ARG A 13 -12.269 12.912 60.373 0.00 0.00 +0.376 C \n" +
"ATOM 201 NH2 ARG A 13 -13.177 13.782 60.771 0.00 0.00 -0.289 N \n" +
"ATOM 202 HH21 ARG A 13 -13.019 14.325 61.577 0.00 0.00 +0.255 HD\n" +
"ATOM 203 HH22 ARG A 13 -14.013 13.888 60.262 0.00 0.00 +0.255 HD\n" +
"ATOM 204 NH1 ARG A 13 -12.457 12.256 59.256 0.00 0.00 -0.289 N \n" +
"ATOM 205 HH11 ARG A 13 -11.759 11.650 58.917 0.00 0.00 +0.255 HD\n" +
"ATOM 206 HH12 ARG A 13 -13.297 12.369 58.754 0.00 0.00 +0.255 HD\n" +
"ATOM 207 O TYR A 11 -11.261 18.971 67.578 0.00 0.00 -0.274 OA\n" +
"ATOM 208 CB TYR A 11 -14.354 18.674 66.761 0.00 0.00 +0.067 C \n" +
"ATOM 209 CG TYR A 11 -15.860 18.918 66.859 0.00 0.00 -0.045 A \n" +
"ATOM 210 CD2 TYR A 11 -16.768 17.877 67.085 0.00 0.00 +0.007 A \n" +
"ATOM 211 CE2 TYR A 11 -18.131 18.095 67.224 0.00 0.00 +0.045 A \n" +
"ATOM 212 CZ TYR A 11 -18.623 19.391 67.150 0.00 0.00 +0.117 A \n" +
"ATOM 213 OH TYR A 11 -19.980 19.594 67.277 0.00 0.00 -0.507 OA\n" +
"ATOM 214 HH TYR A 11 -20.330 20.462 67.230 0.00 0.00 +0.292 HD\n" +
"ATOM 215 CE1 TYR A 11 -17.733 20.443 66.941 0.00 0.00 +0.045 A \n" +
"ATOM 216 CD1 TYR A 11 -16.369 20.209 66.812 0.00 0.00 +0.007 A \n" +
"ATOM 217 O GLN A 9 -16.267 23.148 68.206 0.00 0.00 -0.274 OA\n" +
"ATOM 218 CB ASP A 7 -21.935 23.947 66.360 0.00 0.00 +0.152 C \n" +
"ATOM 219 CG ASP A 7 -21.006 22.847 66.897 0.00 0.00 +0.307 C \n" +
"ATOM 220 OD2 ASP A 7 -19.841 23.168 67.245 0.00 0.00 -0.481 OA\n" +
"ATOM 221 HD2 ASP A 7 -19.555 24.056 67.160 0.00 0.00 +0.295 HD\n" +
"ATOM 222 OD1 ASP A 7 -21.441 21.672 66.989 0.00 0.00 -0.251 OA\n" +
"ATOM 223 O ARG A 6 -21.406 25.802 63.472 0.00 0.00 -0.274 OA\n" +
"ATOM 224 CB ARG A 6 -19.200 25.703 61.718 0.00 0.00 +0.035 C \n" +
"ATOM 225 CG ARG A 6 -17.988 25.417 60.836 0.00 0.00 +0.043 C \n" +
"ATOM 226 CD ARG A 6 -18.119 26.109 59.488 0.00 0.00 +0.243 C \n" +
"ATOM 227 NE ARG A 6 -18.096 27.562 59.628 0.00 0.00 -0.114 NA\n" +
"ATOM 228 CZ ARG A 6 -17.121 28.370 59.204 0.00 0.00 +0.376 C \n" +
"ATOM 229 NH2 ARG A 6 -17.232 29.680 59.408 0.00 0.00 -0.289 N \n" +
"ATOM 230 HH21 ARG A 6 -18.025 30.041 59.866 0.00 0.00 +0.255 HD\n" +
"ATOM 231 HH22 ARG A 6 -16.521 30.288 59.101 0.00 0.00 +0.255 HD\n" +
"ATOM 232 NH1 ARG A 6 -16.047 27.899 58.567 0.00 0.00 -0.289 N \n" +
"ATOM 233 HH11 ARG A 6 -15.959 26.933 58.399 0.00 0.00 +0.255 HD\n" +
"ATOM 234 HH12 ARG A 6 -15.343 28.518 58.265 0.00 0.00 +0.255 HD\n" +
"ATOM 235 O ALA A 4 -17.189 21.583 61.030 0.00 0.00 -0.274 OA\n" +
"ATOM 236 O GLU A 3 -16.221 18.801 59.063 0.00 0.00 -0.274 OA\n" +
"ATOM 237 CB GLU A 3 -15.359 21.533 57.550 0.00 0.00 +0.043 C \n" +
"ATOM 238 CG GLU A 3 -15.466 22.705 58.518 0.00 0.00 +0.123 C \n" +
"ATOM 239 CD GLU A 3 -14.120 23.163 59.061 0.00 0.00 +0.305 C \n" +
"ATOM 240 OE2 GLU A 3 -13.743 22.733 60.168 0.00 0.00 -0.481 OA\n" +
"ATOM 241 HE2 GLU A 3 -14.261 22.101 60.626 0.00 0.00 +0.295 HD\n" +
"ATOM 242 OE1 GLU A 3 -13.458 24.008 58.415 0.00 0.00 -0.251 OA\n" +
"ATOM 243 CB PRO A 2 -15.166 16.691 55.729 0.00 0.00 +0.033 C \n" +
"ATOM 244 CG PRO A 2 -14.927 15.354 55.187 0.00 0.00 +0.021 C \n" +
"ATOM 245 CD PRO A 2 -13.568 14.983 55.656 0.00 0.00 +0.108 C \n" +
"ATOM 246 O ILE A 1 -10.953 17.519 55.702 0.00 0.00 -0.274 OA\n" +
"TER \n";
var ligandPDBQT =
"ROOT\n" +
"ATOM 1 C UNL 1 -6.634 18.301 82.060 0.00 0.00 +0.038 A \n" +
"ATOM 2 C UNL 1 -7.536 19.375 82.084 0.00 0.00 +0.026 A \n" +
"ATOM 3 C UNL 1 -8.932 19.195 82.066 0.00 0.00 +0.038 A \n" +
"ATOM 4 C UNL 1 -9.417 17.887 82.069 0.00 0.00 +0.026 A \n" +
"ATOM 5 C UNL 1 -8.574 16.774 82.069 0.00 0.00 +0.038 A \n" +
"ATOM 6 C UNL 1 -7.190 17.007 82.083 0.00 0.00 +0.026 A \n" +
"ENDROOT\n" +
"BRANCH 3 7\n" +
"ATOM 7 C UNL 1 -9.874 20.242 82.104 0.00 0.00 +0.244 C \n" +
"ATOM 8 N UNL 1 -9.436 21.509 82.223 0.00 0.00 -0.312 N \n" +
"ATOM 9 H UNL 1 -8.468 21.688 82.218 0.00 0.00 +0.149 HD\n" +
"ATOM 10 O UNL 1 -11.083 19.989 82.148 0.00 0.00 -0.270 OA\n" +
"BRANCH 8 11\n" +
"ATOM 11 C UNL 1 -10.369 22.622 82.359 0.00 0.00 +0.101 C \n" +
"ATOM 12 C UNL 1 -9.573 23.742 83.063 0.00 0.00 +0.024 C \n" +
"ENDBRANCH 8 11\n" +
"ENDBRANCH 3 7\n" +
"BRANCH 1 15\n" +
"ATOM 13 N UNL 1 -4.331 17.589 82.249 0.00 0.00 -0.312 N \n" +
"ATOM 14 H UNL 1 -4.656 16.660 82.246 0.00 0.00 +0.149 HD\n" +
"ATOM 15 C UNL 1 -5.226 18.604 82.113 0.00 0.00 +0.244 C \n" +
"ATOM 16 O UNL 1 -4.828 19.776 82.127 0.00 0.00 -0.270 OA\n" +
"BRANCH 13 18\n" +
"ATOM 17 C UNL 1 -2.251 16.566 82.921 0.00 0.00 +0.024 C \n" +
"ATOM 18 C UNL 1 -2.870 17.847 82.403 0.00 0.00 +0.101 C \n" +
"ENDBRANCH 13 18\n" +
"ENDBRANCH 1 15\n" +
"BRANCH 5 19\n" +
"ATOM 19 C UNL 1 -9.027 15.422 82.092 0.00 0.00 +0.244 C \n" +
"ATOM 20 N UNL 1 -10.356 15.142 82.206 0.00 0.00 -0.312 N \n" +
"ATOM 21 H UNL 1 -11.006 15.881 82.223 0.00 0.00 +0.149 HD\n" +
"ATOM 22 O UNL 1 -8.200 14.510 82.111 0.00 0.00 -0.270 OA\n" +
"BRANCH 20 23\n" +
"ATOM 23 C UNL 1 -10.834 13.759 82.304 0.00 0.00 +0.101 C \n" +
"ATOM 24 C UNL 1 -12.230 13.778 82.939 0.00 0.00 +0.024 C \n" +
"ENDBRANCH 20 23\n" +
"ENDBRANCH 5 19\n" +
"TORSDOF 6\n";
// Define an object with the webina parameters. Uses the same names as
// vina, except --receptor and --ligand are not supported (must pass
// text instead).
let vinaParams = {
center_x: -8,
center_y: 19,
center_z: 79,
size_x: 15,
size_y: 15,
size_z: 15,
cpu: 1,
exhaustiveness: 1
}
</script>
<!-- Load the Webina library. -->
<script src="Webina/Webina.min.js"></script>
<script>
// Let the user know that webina is running.
outputDiv = document.getElementById("output");
// Make a little helper function to show a message and then delay
// a bit. The delay gives the browser time to display the variable
// contents..
var showMsg = function(msg, alertMsg, varName) {
outputDiv.innerHTML = msg;
return new Promise((resolve, reject) => {
setTimeout(() => {
if (varName !== undefined) {
alert(alertMsg + "\n\nShowing contents of variable: " + varName);
}
resolve();
}, 100);
});
}
// Tell the user you're about to start Webina.
var response = confirm(
"Please confirm that you would like to run Webina in your browser."
);
if (response === true) {
showMsg("Webina is running. This could take a while. This tab " +
"might become unresponsive in the mean time.")
.then(() => {
// Start Webina.
Webina.start(
vinaParams, receptorPDBQT, ligandPDBQT,
(outPDBQT, stdOut, stdErr) => {
// This callback fires when Webina finishes.
// outPDBQT contains the contents of the output
// PDBQT file (docked poses). stdOut contains the
// contents of the standard output. stdErr
// contains the contents of the standard error.
alert("Webina has finished.");
showMsg(
outPDBQT,
"The output PDBQT file with the ligand poses is currently displayed.",
"outPDBQT"
)
.then(() => {
return showMsg(
stdOut,
"Now displaying what Webina wrote to the standard output.",
"stdOut"
);
})
.then(() => {
return showMsg(
stdErr,
"And now the standard error (should be blank).",
"stdErr"
);
})
},
() => {
// This callback function runs when webina throws
// an error.
alert("Some error!");
},
// The location, relative to the server root, where
// the Webina.min.js and related files can be found.
// If you're running a server where
// minimal_example.html (this file) is at the root,
// then Webina.min.js is located in /Webina/.
"/Webina/"
)
})
}
</script>
</body>
</html>