Mercurial > repos > bgruening > fpocket
view 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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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 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