Mercurial > repos > bgruening > fpocket

comparison test-data/custom_pockets.pqr @ 3:4cc9d85c3bae draft default tip

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"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
comparison
equal deleted inserted replaced
2:4fb73be7f4cb 3:4cc9d85c3bae
1 HEADER 1 HEADER
2 HEADER This is a pqr format file writen by the programm fpocket. 2 HEADER This is a pqr format file writen by the programm fpocket.
3 HEADER It contains all the pocket vertices found by fpocket. 3 HEADER It contains all the pocket vertices found by fpocket.
4 ATOM 1 O STP 1 22.235 5.785 11.829 0.00 4.54 4 ATOM 1 O STP 1 12.688 -7.503 14.497 0.00 1.51
5 ATOM 2 O STP 1 24.944 5.482 14.095 0.00 5.40 5 ATOM 2 O STP 1 10.784 -5.882 14.451 0.00 1.98
6 ATOM 3 O STP 1 23.325 6.121 12.557 0.00 4.91 6 ATOM 3 O STP 1 10.689 -6.208 14.893 0.00 2.02
7 ATOM 4 C STP 1 23.075 5.982 12.334 0.00 4.79 7 ATOM 4 O STP 1 10.817 -6.326 14.705 0.00 2.03
8 ATOM 5 C STP 1 23.220 6.029 11.947 0.00 4.51 8 ATOM 5 O STP 1 10.813 -6.148 14.741 0.00 2.06
9 ATOM 6 C STP 1 23.185 4.250 12.539 0.00 4.13 9 ATOM 6 O STP 1 12.453 -6.407 14.940 0.00 1.36
10 ATOM 7 O STP 1 24.015 4.397 13.299 0.00 4.47 10 ATOM 7 O STP 1 10.098 -9.088 14.469 0.00 1.92
11 ATOM 8 O STP 1 21.392 6.291 11.964 0.00 4.39 11 ATOM 8 O STP 1 10.540 -8.920 14.276 0.00 2.06
12 ATOM 9 O STP 1 21.439 6.103 11.763 0.00 4.37 12 ATOM 9 O STP 1 11.352 -8.033 16.283 0.00 1.42
13 ATOM 10 O STP 1 22.473 5.862 11.169 0.00 4.07 13 ATOM 10 O STP 1 12.322 -8.693 15.428 0.00 2.01
14 ATOM 11 O STP 1 23.267 6.052 11.527 0.00 4.22 14 ATOM 11 O STP 1 12.587 -8.844 16.135 0.00 2.04
15 ATOM 12 O STP 1 21.784 5.960 11.813 0.00 4.44 15 ATOM 12 O STP 1 10.327 -8.867 13.594 0.00 2.09
16 ATOM 13 O STP 1 21.539 6.105 11.851 0.00 4.41 16 ATOM 13 O STP 1 9.655 -7.539 13.222 0.00 1.41
17 ATOM 14 O STP 1 21.552 6.052 11.794 0.00 4.40 17 ATOM 14 O STP 1 10.516 -7.110 13.851 0.00 1.58
18 ATOM 15 O STP 1 22.174 5.648 11.802 0.00 4.47 18 ATOM 15 O STP 1 10.682 -6.711 14.192 0.00 1.75
19 ATOM 16 O STP 1 21.898 4.956 11.553 0.00 4.04 19 ATOM 16 O STP 1 10.808 -6.509 14.452 0.00 1.92
20 ATOM 17 C STP 1 22.737 4.444 12.246 0.00 4.04 20 ATOM 17 O STP 1 10.906 -6.635 14.655 0.00 1.96
21 ATOM 18 C STP 1 23.607 3.963 12.947 0.00 4.20 21 ATOM 18 O STP 1 10.924 -8.194 14.691 0.00 1.96
22 ATOM 19 O STP 1 23.654 3.917 12.908 0.00 4.14 22 ATOM 19 O STP 1 11.025 -7.903 14.900 0.00 1.99
23 ATOM 20 O STP 1 21.171 6.959 12.487 0.00 4.46 23 ATOM 20 O STP 1 11.210 -8.020 14.910 0.00 1.96
24 ATOM 21 O STP 2 15.143 -2.441 -4.373 0.00 4.87 24 ATOM 21 O STP 1 12.601 -7.500 14.533 0.00 1.53
25 ATOM 22 O STP 2 13.315 -2.689 -5.008 0.00 5.31 25 ATOM 22 O STP 1 12.235 -7.608 14.758 0.00 1.63
26 ATOM 23 O STP 2 15.522 -2.882 -5.276 0.00 5.08 26 ATOM 23 O STP 1 12.249 -7.376 14.711 0.00 1.57
27 ATOM 24 C STP 2 15.995 -2.955 -4.856 0.00 4.82 27 ATOM 24 O STP 2 17.955 -10.537 -4.347 0.00 1.99
28 ATOM 25 O STP 2 13.095 -2.490 -4.004 0.00 5.03 28 ATOM 25 O STP 2 17.960 -10.528 -4.354 0.00 1.99
29 ATOM 26 C STP 2 13.183 -1.721 -5.144 0.00 4.48 29 ATOM 26 O STP 2 19.277 -10.570 -5.672 0.00 1.83
30 ATOM 27 O STP 2 12.781 -3.134 -5.440 0.00 5.47 30 ATOM 27 O STP 2 19.338 -10.601 -4.559 0.00 2.01
31 ATOM 28 O STP 2 12.861 -2.571 -3.836 0.00 4.99 31 ATOM 28 C STP 2 19.848 -10.431 -6.443 0.00 1.59
32 ATOM 29 O STP 2 12.884 -2.675 -2.474 0.00 4.53 32 ATOM 29 O STP 2 19.347 -10.649 -5.895 0.00 1.85
33 ATOM 30 O STP 2 12.590 -3.183 -5.255 0.00 5.41 33 ATOM 30 O STP 2 18.746 -9.722 -6.457 0.00 1.40
34 ATOM 31 O STP 2 13.360 -2.540 -2.472 0.00 4.44 34 ATOM 31 O STP 2 19.153 -10.558 -5.862 0.00 1.83
35 ATOM 32 O STP 2 13.700 -2.356 -3.546 0.00 4.77 35 ATOM 32 O STP 2 17.080 -11.566 -5.016 0.00 1.50
36 ATOM 33 C STP 2 15.868 -2.633 -3.988 0.00 4.59 36 ATOM 33 O STP 2 17.675 -10.493 -5.103 0.00 1.84
37 ATOM 34 C STP 2 15.151 -2.431 -4.329 0.00 4.85 37 ATOM 34 O STP 2 17.679 -10.469 -6.073 0.00 1.95
38 ATOM 35 C STP 2 14.118 -2.694 -7.846 0.00 5.29 38 ATOM 35 O STP 2 17.441 -10.922 -4.644 0.00 1.74
39 ATOM 36 O STP 2 13.022 -3.130 -6.128 0.00 5.74 39 ATOM 36 O STP 2 17.230 -11.067 -4.458 0.00 1.67
40 ATOM 37 O STP 2 15.554 -2.894 -5.340 0.00 5.08 40 ATOM 37 O STP 2 17.131 -11.474 -4.929 0.00 1.52
41 ATOM 38 C STP 2 16.099 -3.003 -5.155 0.00 4.86 41 ATOM 38 O STP 2 19.921 -11.196 -4.236 0.00 2.15
42 ATOM 39 O STP 2 14.105 -3.171 -6.160 0.00 5.44 42 ATOM 39 O STP 2 17.328 -9.376 -4.902 0.00 1.41
43 ATOM 40 O STP 2 15.257 -2.955 -5.446 0.00 5.12 43 ATOM 40 O STP 2 17.256 -9.863 -5.605 0.00 1.66
44 ATOM 41 O STP 2 15.188 -2.969 -5.479 0.00 5.13 44 ATOM 41 O STP 2 17.667 -10.452 -6.086 0.00 1.95
45 ATOM 42 O STP 2 15.213 -2.988 -5.463 0.00 5.11 45 ATOM 42 O STP 2 17.535 -9.883 -6.475 0.00 1.84
46 ATOM 43 C STP 2 15.550 -2.204 -8.230 0.00 4.87 46 ATOM 43 O STP 2 17.314 -9.938 -5.917 0.00 1.74
47 ATOM 44 C STP 2 14.802 -2.746 -7.776 0.00 5.21 47 ATOM 44 O STP 2 17.662 -10.499 -6.098 0.00 1.94
48 ATOM 45 C STP 2 14.991 -3.351 -8.348 0.00 4.52 48 ATOM 45 O STP 2 16.737 -9.546 -5.775 0.00 1.53
49 ATOM 46 C STP 2 16.789 -1.762 -7.588 0.00 4.46 49 ATOM 46 O STP 2 16.765 -9.569 -5.773 0.00 1.53
50 ATOM 47 C STP 2 15.635 -2.200 -8.169 0.00 4.85 50 ATOM 47 O STP 3 17.153 9.652 6.185 0.00 2.16
51 ATOM 48 C STP 2 17.600 -2.165 -6.557 0.00 4.14 51 ATOM 48 C STP 3 17.169 9.137 5.797 0.00 2.34
52 ATOM 49 C STP 2 16.541 -2.876 -5.796 0.00 4.72 52 ATOM 49 O STP 3 17.012 9.134 5.973 0.00 2.36
53 ATOM 50 C STP 2 16.721 -2.043 -6.937 0.00 4.51 53 ATOM 50 C STP 3 17.985 9.555 5.170 0.00 2.33
54 ATOM 51 O STP 2 16.042 -2.737 -6.112 0.00 4.93 54 ATOM 51 O STP 3 18.032 10.024 5.454 0.00 2.17
55 ATOM 52 O STP 2 15.126 -3.117 -7.369 0.00 4.96 55 ATOM 52 C STP 3 15.556 9.232 5.752 0.00 2.14
56 ATOM 53 C STP 2 15.094 -3.059 -7.417 0.00 5.00 56 ATOM 53 O STP 3 17.021 8.685 6.655 0.00 2.14
57 ATOM 54 O STP 2 14.998 -2.901 -7.258 0.00 5.19 57 ATOM 54 C STP 3 17.850 9.519 4.848 0.00 2.23
58 ATOM 55 C STP 2 14.975 -2.857 -7.412 0.00 5.19 58 ATOM 55 C STP 3 16.679 9.036 5.879 0.00 2.31
59 ATOM 56 C STP 3 16.062 9.075 5.784 0.00 2.19
60 ATOM 57 C STP 3 16.661 8.938 5.398 0.00 2.22
61 ATOM 58 C STP 3 16.627 8.928 5.334 0.00 2.21
62 ATOM 59 O STP 3 16.664 8.465 6.728 0.00 2.06
63 ATOM 60 O STP 3 17.542 8.226 6.792 0.00 1.85
64 ATOM 61 C STP 3 18.220 8.243 6.024 0.00 1.79
65 ATOM 62 C STP 3 17.703 8.162 6.715 0.00 1.79
66 ATOM 63 O STP 3 17.905 8.304 7.371 0.00 1.47
67 ATOM 64 C STP 3 18.193 7.629 6.517 0.00 1.54
68 ATOM 65 C STP 3 17.197 7.387 7.056 0.00 1.53
69 ATOM 66 C STP 3 16.575 6.932 7.205 0.00 1.70
70 ATOM 67 O STP 4 16.837 -11.608 -2.363 0.00 1.89
71 ATOM 68 O STP 4 17.705 -12.568 -2.964 0.00 1.38
72 ATOM 69 O STP 4 17.418 -13.762 -2.519 0.00 1.98
73 ATOM 70 O STP 4 17.457 -13.824 -2.476 0.00 1.99
74 ATOM 71 O STP 4 17.424 -13.838 -2.562 0.00 1.99
75 ATOM 72 O STP 4 15.754 -12.761 -0.806 0.00 1.51
76 ATOM 73 O STP 4 16.201 -12.208 -2.193 0.00 1.91
77 ATOM 74 O STP 4 16.643 -12.006 -2.129 0.00 1.94
78 ATOM 75 O STP 4 16.590 -12.276 -2.039 0.00 1.97
79 ATOM 76 O STP 4 16.861 -11.658 -1.910 0.00 1.80
80 ATOM 77 O STP 4 15.896 -12.779 -0.765 0.00 1.53
81 ATOM 78 O STP 4 17.696 -14.140 -1.718 0.00 2.08
82 ATOM 79 O STP 4 16.339 -12.781 -0.519 0.00 1.66
83 ATOM 80 O STP 4 16.973 -11.684 -1.640 0.00 1.71
84 ATOM 81 O STP 4 16.962 -11.055 -1.527 0.00 1.57
85 ATOM 82 O STP 4 16.943 -11.182 -1.569 0.00 1.59
86 ATOM 83 O STP 4 16.802 -12.554 -1.355 0.00 1.87
87 ATOM 84 O STP 4 16.468 -12.791 -0.754 0.00 1.73
88 ATOM 85 O STP 4 17.133 -13.055 -0.806 0.00 1.97
89 ATOM 86 O STP 4 17.133 -13.055 -0.806 0.00 1.97
90 ATOM 87 O STP 5 17.482 -9.427 13.398 0.00 2.22
91 ATOM 88 O STP 5 18.125 -8.454 13.111 0.00 2.31
92 ATOM 89 O STP 5 20.339 -8.658 13.555 0.00 2.09
93 ATOM 90 O STP 5 17.511 -9.506 13.446 0.00 2.20
94 ATOM 91 O STP 5 16.828 -9.624 13.441 0.00 1.97
95 ATOM 92 C STP 5 20.013 -8.402 13.599 0.00 2.11
96 ATOM 93 O STP 5 19.032 -8.268 13.563 0.00 2.23
97 ATOM 94 C STP 5 19.260 -8.347 13.688 0.00 2.26
98 ATOM 95 C STP 5 19.272 -8.349 13.690 0.00 2.26
99 ATOM 96 O STP 5 17.667 -9.985 14.018 0.00 2.01
100 ATOM 97 C STP 5 18.156 -9.578 13.296 0.00 2.38
101 ATOM 98 O STP 5 17.974 -9.211 13.100 0.00 2.40
102 ATOM 99 C STP 5 19.824 -9.610 13.853 0.00 1.95
103 ATOM 100 C STP 5 19.528 -8.921 13.649 0.00 2.11
104 ATOM 101 C STP 5 18.416 -9.297 13.335 0.00 2.29
105 ATOM 102 O STP 5 18.144 -9.407 13.205 0.00 2.39
106 ATOM 103 C STP 5 18.163 -9.572 13.293 0.00 2.38
107 ATOM 104 C STP 5 18.370 -9.984 13.425 0.00 2.24
108 ATOM 105 C STP 5 18.182 -9.654 13.312 0.00 2.36
109 ATOM 106 C STP 5 18.175 -9.630 13.306 0.00 2.36
59 TER 110 TER
60 END 111 END