Mercurial > repos > bgruening > fpocket

comparison test-data/custom_pockets.pqr @ 0:2063e965531c draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
author bgruening
date Mon, 12 Aug 2019 13:27:10 -0400
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children 4cc9d85c3bae
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-1:000000000000 0:2063e965531c
1 HEADER
2 HEADER This is a pqr format file writen by the programm 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
5 ATOM 2 O STP 1 24.944 5.482 14.095 0.00 5.40
6 ATOM 3 O STP 1 23.325 6.121 12.557 0.00 4.91
7 ATOM 4 C STP 1 23.075 5.982 12.334 0.00 4.79
8 ATOM 5 C STP 1 23.220 6.029 11.947 0.00 4.51
9 ATOM 6 C STP 1 23.185 4.250 12.539 0.00 4.13
10 ATOM 7 O STP 1 24.015 4.397 13.299 0.00 4.47
11 ATOM 8 O STP 1 21.392 6.291 11.964 0.00 4.39
12 ATOM 9 O STP 1 21.439 6.103 11.763 0.00 4.37
13 ATOM 10 O STP 1 22.473 5.862 11.169 0.00 4.07
14 ATOM 11 O STP 1 23.267 6.052 11.527 0.00 4.22
15 ATOM 12 O STP 1 21.784 5.960 11.813 0.00 4.44
16 ATOM 13 O STP 1 21.539 6.105 11.851 0.00 4.41
17 ATOM 14 O STP 1 21.552 6.052 11.794 0.00 4.40
18 ATOM 15 O STP 1 22.174 5.648 11.802 0.00 4.47
19 ATOM 16 O STP 1 21.898 4.956 11.553 0.00 4.04
20 ATOM 17 C STP 1 22.737 4.444 12.246 0.00 4.04
21 ATOM 18 C STP 1 23.607 3.963 12.947 0.00 4.20
22 ATOM 19 O STP 1 23.654 3.917 12.908 0.00 4.14
23 ATOM 20 O STP 1 21.171 6.959 12.487 0.00 4.46
24 ATOM 21 O STP 2 15.143 -2.441 -4.373 0.00 4.87
25 ATOM 22 O STP 2 13.315 -2.689 -5.008 0.00 5.31
26 ATOM 23 O STP 2 15.522 -2.882 -5.276 0.00 5.08
27 ATOM 24 C STP 2 15.995 -2.955 -4.856 0.00 4.82
28 ATOM 25 O STP 2 13.095 -2.490 -4.004 0.00 5.03
29 ATOM 26 C STP 2 13.183 -1.721 -5.144 0.00 4.48
30 ATOM 27 O STP 2 12.781 -3.134 -5.440 0.00 5.47
31 ATOM 28 O STP 2 12.861 -2.571 -3.836 0.00 4.99
32 ATOM 29 O STP 2 12.884 -2.675 -2.474 0.00 4.53
33 ATOM 30 O STP 2 12.590 -3.183 -5.255 0.00 5.41
34 ATOM 31 O STP 2 13.360 -2.540 -2.472 0.00 4.44
35 ATOM 32 O STP 2 13.700 -2.356 -3.546 0.00 4.77
36 ATOM 33 C STP 2 15.868 -2.633 -3.988 0.00 4.59
37 ATOM 34 C STP 2 15.151 -2.431 -4.329 0.00 4.85
38 ATOM 35 C STP 2 14.118 -2.694 -7.846 0.00 5.29
39 ATOM 36 O STP 2 13.022 -3.130 -6.128 0.00 5.74
40 ATOM 37 O STP 2 15.554 -2.894 -5.340 0.00 5.08
41 ATOM 38 C STP 2 16.099 -3.003 -5.155 0.00 4.86
42 ATOM 39 O STP 2 14.105 -3.171 -6.160 0.00 5.44
43 ATOM 40 O STP 2 15.257 -2.955 -5.446 0.00 5.12
44 ATOM 41 O STP 2 15.188 -2.969 -5.479 0.00 5.13
45 ATOM 42 O STP 2 15.213 -2.988 -5.463 0.00 5.11
46 ATOM 43 C STP 2 15.550 -2.204 -8.230 0.00 4.87
47 ATOM 44 C STP 2 14.802 -2.746 -7.776 0.00 5.21
48 ATOM 45 C STP 2 14.991 -3.351 -8.348 0.00 4.52
49 ATOM 46 C STP 2 16.789 -1.762 -7.588 0.00 4.46
50 ATOM 47 C STP 2 15.635 -2.200 -8.169 0.00 4.85
51 ATOM 48 C STP 2 17.600 -2.165 -6.557 0.00 4.14
52 ATOM 49 C STP 2 16.541 -2.876 -5.796 0.00 4.72
53 ATOM 50 C STP 2 16.721 -2.043 -6.937 0.00 4.51
54 ATOM 51 O STP 2 16.042 -2.737 -6.112 0.00 4.93
55 ATOM 52 O STP 2 15.126 -3.117 -7.369 0.00 4.96
56 ATOM 53 C STP 2 15.094 -3.059 -7.417 0.00 5.00
57 ATOM 54 O STP 2 14.998 -2.901 -7.258 0.00 5.19
58 ATOM 55 C STP 2 14.975 -2.857 -7.412 0.00 5.19
59 TER
60 END