Mercurial > repos > bgruening > fpocket
diff test-data/custom_pockets.pqr @ 3:4cc9d85c3bae draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
| author | bgruening |
|---|---|
| date | Fri, 10 Sep 2021 08:20:08 +0000 |
| parents | 2063e965531c |
| children |
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--- a/test-data/custom_pockets.pqr Tue Jul 28 08:29:23 2020 -0400 +++ b/test-data/custom_pockets.pqr Fri Sep 10 08:20:08 2021 +0000 @@ -1,60 +1,111 @@ HEADER HEADER This is a pqr format file writen by the programm fpocket. HEADER It contains all the pocket vertices found by fpocket. -ATOM 1 O STP 1 22.235 5.785 11.829 0.00 4.54 -ATOM 2 O STP 1 24.944 5.482 14.095 0.00 5.40 -ATOM 3 O STP 1 23.325 6.121 12.557 0.00 4.91 -ATOM 4 C STP 1 23.075 5.982 12.334 0.00 4.79 -ATOM 5 C STP 1 23.220 6.029 11.947 0.00 4.51 -ATOM 6 C STP 1 23.185 4.250 12.539 0.00 4.13 -ATOM 7 O STP 1 24.015 4.397 13.299 0.00 4.47 -ATOM 8 O STP 1 21.392 6.291 11.964 0.00 4.39 -ATOM 9 O STP 1 21.439 6.103 11.763 0.00 4.37 -ATOM 10 O STP 1 22.473 5.862 11.169 0.00 4.07 -ATOM 11 O STP 1 23.267 6.052 11.527 0.00 4.22 -ATOM 12 O STP 1 21.784 5.960 11.813 0.00 4.44 -ATOM 13 O STP 1 21.539 6.105 11.851 0.00 4.41 -ATOM 14 O STP 1 21.552 6.052 11.794 0.00 4.40 -ATOM 15 O STP 1 22.174 5.648 11.802 0.00 4.47 -ATOM 16 O STP 1 21.898 4.956 11.553 0.00 4.04 -ATOM 17 C STP 1 22.737 4.444 12.246 0.00 4.04 -ATOM 18 C STP 1 23.607 3.963 12.947 0.00 4.20 -ATOM 19 O STP 1 23.654 3.917 12.908 0.00 4.14 -ATOM 20 O STP 1 21.171 6.959 12.487 0.00 4.46 -ATOM 21 O STP 2 15.143 -2.441 -4.373 0.00 4.87 -ATOM 22 O STP 2 13.315 -2.689 -5.008 0.00 5.31 -ATOM 23 O STP 2 15.522 -2.882 -5.276 0.00 5.08 -ATOM 24 C STP 2 15.995 -2.955 -4.856 0.00 4.82 -ATOM 25 O STP 2 13.095 -2.490 -4.004 0.00 5.03 -ATOM 26 C STP 2 13.183 -1.721 -5.144 0.00 4.48 -ATOM 27 O STP 2 12.781 -3.134 -5.440 0.00 5.47 -ATOM 28 O STP 2 12.861 -2.571 -3.836 0.00 4.99 -ATOM 29 O STP 2 12.884 -2.675 -2.474 0.00 4.53 -ATOM 30 O STP 2 12.590 -3.183 -5.255 0.00 5.41 -ATOM 31 O STP 2 13.360 -2.540 -2.472 0.00 4.44 -ATOM 32 O STP 2 13.700 -2.356 -3.546 0.00 4.77 -ATOM 33 C STP 2 15.868 -2.633 -3.988 0.00 4.59 -ATOM 34 C STP 2 15.151 -2.431 -4.329 0.00 4.85 -ATOM 35 C STP 2 14.118 -2.694 -7.846 0.00 5.29 -ATOM 36 O STP 2 13.022 -3.130 -6.128 0.00 5.74 -ATOM 37 O STP 2 15.554 -2.894 -5.340 0.00 5.08 -ATOM 38 C STP 2 16.099 -3.003 -5.155 0.00 4.86 -ATOM 39 O STP 2 14.105 -3.171 -6.160 0.00 5.44 -ATOM 40 O STP 2 15.257 -2.955 -5.446 0.00 5.12 -ATOM 41 O STP 2 15.188 -2.969 -5.479 0.00 5.13 -ATOM 42 O STP 2 15.213 -2.988 -5.463 0.00 5.11 -ATOM 43 C STP 2 15.550 -2.204 -8.230 0.00 4.87 -ATOM 44 C STP 2 14.802 -2.746 -7.776 0.00 5.21 -ATOM 45 C STP 2 14.991 -3.351 -8.348 0.00 4.52 -ATOM 46 C STP 2 16.789 -1.762 -7.588 0.00 4.46 -ATOM 47 C STP 2 15.635 -2.200 -8.169 0.00 4.85 -ATOM 48 C STP 2 17.600 -2.165 -6.557 0.00 4.14 -ATOM 49 C STP 2 16.541 -2.876 -5.796 0.00 4.72 -ATOM 50 C STP 2 16.721 -2.043 -6.937 0.00 4.51 -ATOM 51 O STP 2 16.042 -2.737 -6.112 0.00 4.93 -ATOM 52 O STP 2 15.126 -3.117 -7.369 0.00 4.96 -ATOM 53 C STP 2 15.094 -3.059 -7.417 0.00 5.00 -ATOM 54 O STP 2 14.998 -2.901 -7.258 0.00 5.19 -ATOM 55 C STP 2 14.975 -2.857 -7.412 0.00 5.19 +ATOM 1 O STP 1 12.688 -7.503 14.497 0.00 1.51 +ATOM 2 O STP 1 10.784 -5.882 14.451 0.00 1.98 +ATOM 3 O STP 1 10.689 -6.208 14.893 0.00 2.02 +ATOM 4 O STP 1 10.817 -6.326 14.705 0.00 2.03 +ATOM 5 O STP 1 10.813 -6.148 14.741 0.00 2.06 +ATOM 6 O STP 1 12.453 -6.407 14.940 0.00 1.36 +ATOM 7 O STP 1 10.098 -9.088 14.469 0.00 1.92 +ATOM 8 O STP 1 10.540 -8.920 14.276 0.00 2.06 +ATOM 9 O STP 1 11.352 -8.033 16.283 0.00 1.42 +ATOM 10 O STP 1 12.322 -8.693 15.428 0.00 2.01 +ATOM 11 O STP 1 12.587 -8.844 16.135 0.00 2.04 +ATOM 12 O STP 1 10.327 -8.867 13.594 0.00 2.09 +ATOM 13 O STP 1 9.655 -7.539 13.222 0.00 1.41 +ATOM 14 O STP 1 10.516 -7.110 13.851 0.00 1.58 +ATOM 15 O STP 1 10.682 -6.711 14.192 0.00 1.75 +ATOM 16 O STP 1 10.808 -6.509 14.452 0.00 1.92 +ATOM 17 O STP 1 10.906 -6.635 14.655 0.00 1.96 +ATOM 18 O STP 1 10.924 -8.194 14.691 0.00 1.96 +ATOM 19 O STP 1 11.025 -7.903 14.900 0.00 1.99 +ATOM 20 O STP 1 11.210 -8.020 14.910 0.00 1.96 +ATOM 21 O STP 1 12.601 -7.500 14.533 0.00 1.53 +ATOM 22 O STP 1 12.235 -7.608 14.758 0.00 1.63 +ATOM 23 O STP 1 12.249 -7.376 14.711 0.00 1.57 +ATOM 24 O STP 2 17.955 -10.537 -4.347 0.00 1.99 +ATOM 25 O STP 2 17.960 -10.528 -4.354 0.00 1.99 +ATOM 26 O STP 2 19.277 -10.570 -5.672 0.00 1.83 +ATOM 27 O STP 2 19.338 -10.601 -4.559 0.00 2.01 +ATOM 28 C STP 2 19.848 -10.431 -6.443 0.00 1.59 +ATOM 29 O STP 2 19.347 -10.649 -5.895 0.00 1.85 +ATOM 30 O STP 2 18.746 -9.722 -6.457 0.00 1.40 +ATOM 31 O STP 2 19.153 -10.558 -5.862 0.00 1.83 +ATOM 32 O STP 2 17.080 -11.566 -5.016 0.00 1.50 +ATOM 33 O STP 2 17.675 -10.493 -5.103 0.00 1.84 +ATOM 34 O STP 2 17.679 -10.469 -6.073 0.00 1.95 +ATOM 35 O STP 2 17.441 -10.922 -4.644 0.00 1.74 +ATOM 36 O STP 2 17.230 -11.067 -4.458 0.00 1.67 +ATOM 37 O STP 2 17.131 -11.474 -4.929 0.00 1.52 +ATOM 38 O STP 2 19.921 -11.196 -4.236 0.00 2.15 +ATOM 39 O STP 2 17.328 -9.376 -4.902 0.00 1.41 +ATOM 40 O STP 2 17.256 -9.863 -5.605 0.00 1.66 +ATOM 41 O STP 2 17.667 -10.452 -6.086 0.00 1.95 +ATOM 42 O STP 2 17.535 -9.883 -6.475 0.00 1.84 +ATOM 43 O STP 2 17.314 -9.938 -5.917 0.00 1.74 +ATOM 44 O STP 2 17.662 -10.499 -6.098 0.00 1.94 +ATOM 45 O STP 2 16.737 -9.546 -5.775 0.00 1.53 +ATOM 46 O STP 2 16.765 -9.569 -5.773 0.00 1.53 +ATOM 47 O STP 3 17.153 9.652 6.185 0.00 2.16 +ATOM 48 C STP 3 17.169 9.137 5.797 0.00 2.34 +ATOM 49 O STP 3 17.012 9.134 5.973 0.00 2.36 +ATOM 50 C STP 3 17.985 9.555 5.170 0.00 2.33 +ATOM 51 O STP 3 18.032 10.024 5.454 0.00 2.17 +ATOM 52 C STP 3 15.556 9.232 5.752 0.00 2.14 +ATOM 53 O STP 3 17.021 8.685 6.655 0.00 2.14 +ATOM 54 C STP 3 17.850 9.519 4.848 0.00 2.23 +ATOM 55 C STP 3 16.679 9.036 5.879 0.00 2.31 +ATOM 56 C STP 3 16.062 9.075 5.784 0.00 2.19 +ATOM 57 C STP 3 16.661 8.938 5.398 0.00 2.22 +ATOM 58 C STP 3 16.627 8.928 5.334 0.00 2.21 +ATOM 59 O STP 3 16.664 8.465 6.728 0.00 2.06 +ATOM 60 O STP 3 17.542 8.226 6.792 0.00 1.85 +ATOM 61 C STP 3 18.220 8.243 6.024 0.00 1.79 +ATOM 62 C STP 3 17.703 8.162 6.715 0.00 1.79 +ATOM 63 O STP 3 17.905 8.304 7.371 0.00 1.47 +ATOM 64 C STP 3 18.193 7.629 6.517 0.00 1.54 +ATOM 65 C STP 3 17.197 7.387 7.056 0.00 1.53 +ATOM 66 C STP 3 16.575 6.932 7.205 0.00 1.70 +ATOM 67 O STP 4 16.837 -11.608 -2.363 0.00 1.89 +ATOM 68 O STP 4 17.705 -12.568 -2.964 0.00 1.38 +ATOM 69 O STP 4 17.418 -13.762 -2.519 0.00 1.98 +ATOM 70 O STP 4 17.457 -13.824 -2.476 0.00 1.99 +ATOM 71 O STP 4 17.424 -13.838 -2.562 0.00 1.99 +ATOM 72 O STP 4 15.754 -12.761 -0.806 0.00 1.51 +ATOM 73 O STP 4 16.201 -12.208 -2.193 0.00 1.91 +ATOM 74 O STP 4 16.643 -12.006 -2.129 0.00 1.94 +ATOM 75 O STP 4 16.590 -12.276 -2.039 0.00 1.97 +ATOM 76 O STP 4 16.861 -11.658 -1.910 0.00 1.80 +ATOM 77 O STP 4 15.896 -12.779 -0.765 0.00 1.53 +ATOM 78 O STP 4 17.696 -14.140 -1.718 0.00 2.08 +ATOM 79 O STP 4 16.339 -12.781 -0.519 0.00 1.66 +ATOM 80 O STP 4 16.973 -11.684 -1.640 0.00 1.71 +ATOM 81 O STP 4 16.962 -11.055 -1.527 0.00 1.57 +ATOM 82 O STP 4 16.943 -11.182 -1.569 0.00 1.59 +ATOM 83 O STP 4 16.802 -12.554 -1.355 0.00 1.87 +ATOM 84 O STP 4 16.468 -12.791 -0.754 0.00 1.73 +ATOM 85 O STP 4 17.133 -13.055 -0.806 0.00 1.97 +ATOM 86 O STP 4 17.133 -13.055 -0.806 0.00 1.97 +ATOM 87 O STP 5 17.482 -9.427 13.398 0.00 2.22 +ATOM 88 O STP 5 18.125 -8.454 13.111 0.00 2.31 +ATOM 89 O STP 5 20.339 -8.658 13.555 0.00 2.09 +ATOM 90 O STP 5 17.511 -9.506 13.446 0.00 2.20 +ATOM 91 O STP 5 16.828 -9.624 13.441 0.00 1.97 +ATOM 92 C STP 5 20.013 -8.402 13.599 0.00 2.11 +ATOM 93 O STP 5 19.032 -8.268 13.563 0.00 2.23 +ATOM 94 C STP 5 19.260 -8.347 13.688 0.00 2.26 +ATOM 95 C STP 5 19.272 -8.349 13.690 0.00 2.26 +ATOM 96 O STP 5 17.667 -9.985 14.018 0.00 2.01 +ATOM 97 C STP 5 18.156 -9.578 13.296 0.00 2.38 +ATOM 98 O STP 5 17.974 -9.211 13.100 0.00 2.40 +ATOM 99 C STP 5 19.824 -9.610 13.853 0.00 1.95 +ATOM 100 C STP 5 19.528 -8.921 13.649 0.00 2.11 +ATOM 101 C STP 5 18.416 -9.297 13.335 0.00 2.29 +ATOM 102 O STP 5 18.144 -9.407 13.205 0.00 2.39 +ATOM 103 C STP 5 18.163 -9.572 13.293 0.00 2.38 +ATOM 104 C STP 5 18.370 -9.984 13.425 0.00 2.24 +ATOM 105 C STP 5 18.182 -9.654 13.312 0.00 2.36 +ATOM 106 C STP 5 18.175 -9.630 13.306 0.00 2.36 TER END