Mercurial > repos > chemteam > packmol
view 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 |
line wrap: on
line source
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