Mercurial > repos > chemteam > packmol
diff test-data/packmol_outfile1.pdb @ 0:0b8a0ce446f5 draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
| author | chemteam |
|---|---|
| date | Mon, 08 Oct 2018 05:31:29 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/packmol_outfile1.pdb Mon Oct 08 05:31:29 2018 -0400 @@ -0,0 +1,306 @@ +HEADER +TITLE Built with Packmol +REMARK Packmol generated pdb file +REMARK Home-Page: http://www.ime.unicamp.br/~martinez/packmol +REMARK +HETATM 1 H HOH A 1 9.274 18.459 24.988 +HETATM 2 H HOH A 1 7.739 18.902 24.651 +HETATM 3 O HOH A 1 8.666 18.832 24.286 +HETATM 4 H HOH A 2 38.440 20.929 14.513 +HETATM 5 H HOH A 2 39.987 21.222 14.946 +HETATM 6 O HOH A 2 39.331 20.512 14.694 +HETATM 7 H HOH A 3 3.756 39.733 36.425 +HETATM 8 H HOH A 3 5.149 39.108 37.002 +HETATM 9 O HOH A 3 4.744 39.672 36.284 +HETATM 10 H HOH A 4 36.428 26.732 19.466 +HETATM 11 H HOH A 4 36.144 28.169 20.189 +HETATM 12 O HOH A 4 36.799 27.643 19.648 +HETATM 13 H HOH A 5 25.380 10.824 25.072 +HETATM 14 H HOH A 5 24.509 11.242 26.389 +HETATM 15 O HOH A 5 24.596 11.352 25.399 +HETATM 16 H HOH A 6 22.963 27.548 3.198 +HETATM 17 H HOH A 6 21.510 28.033 3.764 +HETATM 18 O HOH A 6 22.367 28.337 3.349 +HETATM 19 H HOH A 7 5.703 4.916 6.848 +HETATM 20 H HOH A 7 6.380 3.446 7.074 +HETATM 21 O HOH A 7 6.564 4.424 6.983 +HETATM 22 H HOH A 8 22.545 21.992 36.433 +HETATM 23 H HOH A 8 21.587 22.436 37.678 +HETATM 24 O HOH A 8 22.287 22.747 37.036 +HETATM 25 H HOH A 9 25.853 36.397 30.817 +HETATM 26 H HOH A 9 26.030 37.979 30.455 +HETATM 27 O HOH A 9 26.405 37.216 30.979 +HETATM 28 H HOH A 10 29.624 32.655 32.811 +HETATM 29 H HOH A 10 29.363 31.221 32.074 +HETATM 30 O HOH A 10 29.962 32.019 32.116 +HETATM 31 H HOH A 11 22.570 6.775 9.646 +HETATM 32 H HOH A 11 24.062 6.675 10.304 +HETATM 33 O HOH A 11 23.272 7.271 10.158 +HETATM 34 H HOH A 12 1.908 0.785 8.972 +HETATM 35 H HOH A 12 1.194 1.700 7.823 +HETATM 36 O HOH A 12 1.072 1.271 8.717 +HETATM 37 H HOH A 13 25.533 20.545 24.058 +HETATM 38 H HOH A 13 24.666 19.262 24.578 +HETATM 39 O HOH A 13 25.461 19.548 24.043 +HETATM 40 H HOH A 14 2.975 24.413 16.764 +HETATM 41 H HOH A 14 1.842 23.518 17.526 +HETATM 42 O HOH A 14 2.706 23.486 17.025 +HETATM 43 H HOH A 15 8.204 13.660 15.248 +HETATM 44 H HOH A 15 8.924 12.494 14.360 +HETATM 45 O HOH A 15 8.998 13.055 15.184 +HETATM 46 H HOH A 16 5.023 33.627 9.840 +HETATM 47 H HOH A 16 4.272 32.436 10.666 +HETATM 48 O HOH A 16 4.983 33.136 10.711 +HETATM 49 H HOH A 17 37.934 32.056 24.627 +HETATM 50 H HOH A 17 36.413 32.638 24.518 +HETATM 51 O HOH A 17 37.375 32.831 24.331 +HETATM 52 H HOH A 18 20.733 3.775 27.494 +HETATM 53 H HOH A 18 20.147 5.243 27.905 +HETATM 54 O HOH A 18 20.976 4.691 27.816 +HETATM 55 H HOH A 19 32.722 36.128 16.018 +HETATM 56 H HOH A 19 31.659 35.372 15.036 +HETATM 57 O HOH A 19 31.755 36.030 15.782 +HETATM 58 H HOH A 20 7.199 3.298 26.446 +HETATM 59 H HOH A 20 6.318 3.915 27.675 +HETATM 60 O HOH A 20 6.964 3.199 27.413 +HETATM 61 H HOH A 21 32.534 6.760 19.195 +HETATM 62 H HOH A 21 31.107 7.452 18.804 +HETATM 63 O HOH A 21 31.570 6.586 18.994 +HETATM 64 H HOH A 22 8.806 20.117 29.150 +HETATM 65 H HOH A 22 7.408 20.932 29.367 +HETATM 66 O HOH A 22 8.394 21.025 29.238 +HETATM 67 H HOH A 23 30.800 10.075 22.032 +HETATM 68 H HOH A 23 31.929 9.050 21.449 +HETATM 69 O HOH A 23 30.959 9.159 21.663 +HETATM 70 H HOH A 24 6.004 36.438 6.326 +HETATM 71 H HOH A 24 6.903 35.819 7.541 +HETATM 72 O HOH A 24 6.560 36.662 7.127 +HETATM 73 H HOH A 25 18.514 7.667 22.303 +HETATM 74 H HOH A 25 17.611 9.023 22.186 +HETATM 75 O HOH A 25 17.596 8.025 22.130 +HETATM 76 H HOH A 26 36.136 37.724 23.390 +HETATM 77 H HOH A 26 36.229 38.275 21.855 +HETATM 78 O HOH A 26 35.850 37.563 22.445 +HETATM 79 H HOH A 27 24.654 27.734 33.930 +HETATM 80 H HOH A 27 23.689 28.894 33.307 +HETATM 81 O HOH A 27 24.560 28.715 33.763 +HETATM 82 H HOH A 28 15.046 2.165 16.891 +HETATM 83 H HOH A 28 14.140 1.505 18.078 +HETATM 84 O HOH A 28 14.838 2.189 17.869 +HETATM 85 H HOH A 29 18.604 27.124 1.200 +HETATM 86 H HOH A 29 19.497 25.875 0.643 +HETATM 87 O HOH A 29 19.299 26.445 1.439 +HETATM 88 H HOH A 30 27.285 19.166 12.303 +HETATM 89 H HOH A 30 26.683 17.848 11.549 +HETATM 90 O HOH A 30 26.451 18.658 12.087 +HETATM 91 H HOH A 31 26.577 28.772 8.274 +HETATM 92 H HOH A 31 26.246 27.187 8.061 +HETATM 93 O HOH A 31 25.856 28.078 8.290 +HETATM 94 H HOH A 32 33.250 33.795 26.484 +HETATM 95 H HOH A 32 34.671 34.599 26.518 +HETATM 96 O HOH A 32 34.146 33.888 26.051 +HETATM 97 H HOH A 33 2.091 32.887 17.019 +HETATM 98 H HOH A 33 3.566 32.274 17.356 +HETATM 99 O HOH A 33 2.677 32.081 16.943 +HETATM 100 H HOH A 34 6.497 26.562 19.565 +HETATM 101 H HOH A 34 6.307 24.955 19.782 +HETATM 102 O HOH A 34 6.588 25.664 19.135 +HETATM 103 H HOH A 35 0.455 14.906 10.771 +HETATM 104 H HOH A 35 2.049 15.258 10.725 +HETATM 105 O HOH A 35 1.129 15.616 10.567 +HETATM 106 H HOH A 36 8.134 32.594 10.871 +HETATM 107 H HOH A 36 8.779 33.972 11.464 +HETATM 108 O HOH A 36 8.895 32.982 11.391 +HETATM 109 H HOH A 37 1.393 1.087 17.490 +HETATM 110 H HOH A 37 2.857 1.798 17.623 +HETATM 111 O HOH A 37 2.352 0.943 17.734 +HETATM 112 H HOH A 38 21.041 5.492 37.106 +HETATM 113 H HOH A 38 21.388 3.899 37.190 +HETATM 114 O HOH A 38 21.754 4.821 37.311 +HETATM 115 H HOH A 39 28.136 21.938 39.161 +HETATM 116 H HOH A 39 28.162 21.855 37.531 +HETATM 117 O HOH A 39 28.700 21.725 38.363 +HETATM 118 H HOH A 40 16.999 40.000 6.311 +HETATM 119 H HOH A 40 15.982 38.752 6.033 +HETATM 120 O HOH A 40 16.808 39.219 5.717 +HETATM 121 H HOH A 41 32.400 24.937 17.412 +HETATM 122 H HOH A 41 33.291 25.553 18.634 +HETATM 123 O HOH A 41 33.002 25.687 17.687 +HETATM 124 H HOH A 42 29.504 28.175 2.944 +HETATM 125 H HOH A 42 28.260 27.220 2.488 +HETATM 126 O HOH A 42 28.510 28.061 2.965 +HETATM 127 H HOH A 43 26.623 34.733 26.729 +HETATM 128 H HOH A 43 27.836 34.162 27.661 +HETATM 129 O HOH A 43 26.868 34.066 27.433 +HETATM 130 H HOH A 44 20.714 34.309 5.878 +HETATM 131 H HOH A 44 21.829 35.498 5.976 +HETATM 132 O HOH A 44 20.865 35.296 5.808 +HETATM 133 H HOH A 45 7.447 15.652 13.355 +HETATM 134 H HOH A 45 7.555 17.282 13.341 +HETATM 135 O HOH A 45 6.925 16.506 13.350 +HETATM 136 H HOH A 46 19.171 34.099 27.734 +HETATM 137 H HOH A 46 20.219 32.962 27.208 +HETATM 138 O HOH A 46 20.050 33.655 27.909 +HETATM 139 H HOH A 47 24.744 19.904 26.899 +HETATM 140 H HOH A 47 23.782 18.604 26.667 +HETATM 141 O HOH A 47 24.257 19.156 27.352 +HETATM 142 H HOH A 48 11.399 6.125 16.466 +HETATM 143 H HOH A 48 13.024 5.977 16.400 +HETATM 144 O HOH A 48 12.164 5.482 16.518 +HETATM 145 H HOH A 49 18.699 23.090 22.352 +HETATM 146 H HOH A 49 20.234 23.635 22.236 +HETATM 147 O HOH A 49 19.484 23.197 21.741 +HETATM 148 H HOH A 50 10.433 27.054 24.812 +HETATM 149 H HOH A 50 11.257 25.740 25.322 +HETATM 150 O HOH A 50 11.340 26.690 25.024 +HETATM 151 H HOH A 51 22.719 21.805 20.005 +HETATM 152 H HOH A 51 23.638 20.463 20.150 +HETATM 153 O HOH A 51 22.705 20.819 20.175 +HETATM 154 H HOH A 52 38.818 32.401 7.033 +HETATM 155 H HOH A 52 37.896 31.139 6.561 +HETATM 156 O HOH A 52 38.742 31.404 7.024 +HETATM 157 H HOH A 53 6.118 32.275 31.657 +HETATM 158 H HOH A 53 4.876 32.811 30.742 +HETATM 159 O HOH A 53 5.185 32.634 31.676 +HETATM 160 H HOH A 54 30.401 20.896 1.856 +HETATM 161 H HOH A 54 31.268 19.519 1.716 +HETATM 162 O HOH A 54 30.376 19.942 1.557 +HETATM 163 H HOH A 55 6.677 9.215 27.497 +HETATM 164 H HOH A 55 5.578 8.008 27.440 +HETATM 165 O HOH A 55 5.726 8.966 27.683 +HETATM 166 H HOH A 56 15.016 11.279 15.403 +HETATM 167 H HOH A 56 13.384 11.208 15.398 +HETATM 168 O HOH A 56 14.175 11.820 15.401 +HETATM 169 H HOH A 57 16.179 8.982 6.276 +HETATM 170 H HOH A 57 17.469 9.663 7.010 +HETATM 171 O HOH A 57 16.601 9.189 7.158 +HETATM 172 H HOH A 58 5.867 1.526 26.341 +HETATM 173 H HOH A 58 6.578 0.240 25.628 +HETATM 174 O HOH A 58 6.725 1.165 25.976 +HETATM 175 H HOH A 59 12.416 27.046 22.755 +HETATM 176 H HOH A 59 13.579 27.583 23.769 +HETATM 177 O HOH A 59 13.400 27.183 22.870 +HETATM 178 H HOH A 60 15.378 7.306 23.929 +HETATM 179 H HOH A 60 15.446 8.687 23.061 +HETATM 180 O HOH A 60 14.859 7.929 23.344 +HETATM 181 H HOH A 61 18.178 33.487 20.975 +HETATM 182 H HOH A 61 19.782 33.325 20.714 +HETATM 183 O HOH A 61 18.872 33.147 20.340 +HETATM 184 H HOH A 62 3.822 29.985 30.575 +HETATM 185 H HOH A 62 5.030 28.887 30.628 +HETATM 186 O HOH A 62 4.040 29.009 30.564 +HETATM 187 H HOH A 63 18.230 22.656 19.898 +HETATM 188 H HOH A 63 18.939 23.521 18.708 +HETATM 189 O HOH A 63 18.474 23.576 19.591 +HETATM 190 H HOH A 64 32.165 28.476 12.508 +HETATM 191 H HOH A 64 31.516 26.997 12.752 +HETATM 192 O HOH A 64 31.315 27.971 12.661 +HETATM 193 H HOH A 65 13.800 24.899 37.016 +HETATM 194 H HOH A 65 13.654 25.592 38.487 +HETATM 195 O HOH A 65 13.799 24.731 38.002 +HETATM 196 H HOH A 66 33.602 37.581 0.272 +HETATM 197 H HOH A 66 34.884 37.623 1.282 +HETATM 198 O HOH A 66 33.954 37.279 1.158 +HETATM 199 H HOH A 67 35.545 21.312 39.239 +HETATM 200 H HOH A 67 35.380 22.936 39.297 +HETATM 201 O HOH A 67 34.889 22.068 39.235 +HETATM 202 H HOH A 68 1.241 10.944 3.591 +HETATM 203 H HOH A 68 0.634 10.051 2.366 +HETATM 204 O HOH A 68 1.144 10.878 2.598 +HETATM 205 H HOH A 69 3.538 21.330 9.448 +HETATM 206 H HOH A 69 3.615 19.986 10.371 +HETATM 207 O HOH A 69 3.724 20.979 10.366 +HETATM 208 H HOH A 70 26.016 36.318 9.437 +HETATM 209 H HOH A 70 24.978 37.501 9.003 +HETATM 210 O HOH A 70 25.103 36.513 9.077 +HETATM 211 H HOH A 71 18.443 18.333 16.648 +HETATM 212 H HOH A 71 17.190 18.109 15.625 +HETATM 213 O HOH A 71 17.794 17.664 16.286 +HETATM 214 H HOH A 72 33.932 10.217 33.212 +HETATM 215 H HOH A 72 33.513 11.613 32.475 +HETATM 216 O HOH A 72 34.157 10.849 32.470 +HETATM 217 H HOH A 73 13.661 30.923 35.883 +HETATM 218 H HOH A 73 13.841 29.311 36.068 +HETATM 219 O HOH A 73 14.315 30.191 36.075 +HETATM 220 H HOH A 74 28.305 35.526 39.600 +HETATM 221 H HOH A 74 27.284 34.585 38.742 +HETATM 222 O HOH A 74 27.345 35.347 39.385 +HETATM 223 H HOH A 75 1.953 19.500 33.641 +HETATM 224 H HOH A 75 2.052 21.130 33.618 +HETATM 225 O HOH A 75 2.567 20.283 33.747 +HETATM 226 H HOH A 76 34.026 3.334 37.627 +HETATM 227 H HOH A 76 32.870 4.454 37.905 +HETATM 228 O HOH A 76 33.833 4.314 37.675 +HETATM 229 H HOH A 77 25.347 17.202 17.880 +HETATM 230 H HOH A 77 26.697 16.539 18.517 +HETATM 231 O HOH A 77 26.078 17.323 18.552 +HETATM 232 H HOH A 78 7.169 19.499 0.560 +HETATM 233 H HOH A 78 8.038 20.881 0.596 +HETATM 234 O HOH A 78 7.147 20.483 0.379 +HETATM 235 H HOH A 79 15.480 32.956 26.442 +HETATM 236 H HOH A 79 16.570 33.758 27.357 +HETATM 237 O HOH A 79 16.139 33.708 26.456 +HETATM 238 H HOH A 80 15.287 5.452 25.868 +HETATM 239 H HOH A 80 15.147 6.684 26.930 +HETATM 240 O HOH A 80 14.743 5.825 26.619 +HETATM 241 H HOH A 81 8.528 10.512 12.563 +HETATM 242 H HOH A 81 7.910 12.018 12.433 +HETATM 243 O HOH A 81 7.692 11.043 12.422 +HETATM 244 H HOH A 82 22.601 16.692 6.424 +HETATM 245 H HOH A 82 23.006 18.263 6.241 +HETATM 246 O HOH A 82 22.456 17.514 5.873 +HETATM 247 H HOH A 83 28.848 14.366 20.694 +HETATM 248 H HOH A 83 28.671 12.747 20.816 +HETATM 249 O HOH A 83 28.186 13.617 20.732 +HETATM 250 H HOH A 84 4.145 20.838 13.646 +HETATM 251 H HOH A 84 3.174 21.209 14.905 +HETATM 252 O HOH A 84 3.301 21.302 13.918 +HETATM 253 H HOH A 85 36.314 14.381 30.404 +HETATM 254 H HOH A 85 37.185 14.841 31.707 +HETATM 255 O HOH A 85 37.063 14.128 31.017 +HETATM 256 H HOH A 86 21.365 14.264 11.548 +HETATM 257 H HOH A 86 22.773 14.009 10.762 +HETATM 258 O HOH A 86 22.132 14.706 11.082 +HETATM 259 H HOH A 87 34.896 11.110 8.540 +HETATM 260 H HOH A 87 36.056 11.074 9.689 +HETATM 261 O HOH A 87 35.880 11.172 8.710 +HETATM 262 H HOH A 88 11.617 31.553 14.100 +HETATM 263 H HOH A 88 10.061 31.062 14.041 +HETATM 264 O HOH A 88 10.890 31.079 14.598 +HETATM 265 H HOH A 89 9.644 23.483 39.343 +HETATM 266 H HOH A 89 8.318 24.428 39.220 +HETATM 267 O HOH A 89 9.108 24.063 38.729 +HETATM 268 H HOH A 90 31.221 14.405 25.689 +HETATM 269 H HOH A 90 29.903 13.620 25.129 +HETATM 270 O HOH A 90 30.233 14.290 25.793 +HETATM 271 H HOH A 91 0.698 39.943 24.679 +HETATM 272 H HOH A 91 0.098 38.450 24.401 +HETATM 273 O HOH A 91 0.927 38.973 24.595 +HETATM 274 H HOH A 92 13.710 2.270 37.555 +HETATM 275 H HOH A 92 14.712 1.320 38.428 +HETATM 276 O HOH A 92 14.530 2.256 38.128 +HETATM 277 H HOH A 93 30.810 22.813 33.200 +HETATM 278 H HOH A 93 30.849 21.181 33.212 +HETATM 279 O HOH A 93 30.253 21.983 33.223 +HETATM 280 H HOH A 94 13.006 18.513 1.360 +HETATM 281 H HOH A 94 12.193 17.841 2.607 +HETATM 282 O HOH A 94 12.105 18.232 1.691 +HETATM 283 H HOH A 95 34.249 6.193 20.751 +HETATM 284 H HOH A 95 34.196 7.803 21.017 +HETATM 285 O HOH A 95 33.803 6.921 21.273 +HETATM 286 H HOH A 96 39.513 38.648 1.366 +HETATM 287 H HOH A 96 39.946 37.719 2.638 +HETATM 288 O HOH A 96 39.313 37.807 1.870 +HETATM 289 H HOH A 97 39.580 22.335 30.984 +HETATM 290 H HOH A 97 38.435 21.174 30.899 +HETATM 291 O HOH A 97 39.351 21.440 30.601 +HETATM 292 H HOH A 98 15.157 27.942 5.491 +HETATM 293 H HOH A 98 14.011 26.781 5.409 +HETATM 294 O HOH A 98 14.176 27.767 5.400 +HETATM 295 H HOH A 99 12.832 12.991 17.051 +HETATM 296 H HOH A 99 13.338 13.396 18.550 +HETATM 297 O HOH A 99 12.771 12.763 18.023 +HETATM 298 H HOH A 100 12.618 22.846 20.145 +HETATM 299 H HOH A 100 12.208 21.772 21.305 +HETATM 300 O HOH A 100 12.469 22.720 21.126 +END