Mercurial > repos > bgruening > fpocket

comparison test-data/pocket2_vert.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 represent the voronoi vertices of a single pocket found by the
4 HEADER algorithm.
5 HEADER
6 HEADER Information about the pocket 2:
7 HEADER 0 - Pocket Score : 0.0437
8 HEADER 1 - Drug Score : 0.0843
9 HEADER 2 - Number of V. Vertices : 35
10 HEADER 3 - Mean alpha-sphere radius : 4.9417
11 HEADER 4 - Mean alpha-sphere SA : 0.5173
12 HEADER 5 - Mean B-factor : 0.3317
13 HEADER 6 - Hydrophobicity Score : 34.1818
14 HEADER 7 - Polarity Score : 4
15 HEADER 8 - Volume Score : 4.0000
16 HEADER 9 - Real volume (approximation) : 557.1453
17 HEADER 10 - Charge Score : 0
18 HEADER 11 - Local hydrophobic density Score : 15.0000
19 HEADER 12 - Number of apolar alpha sphere : 16
20 HEADER 13 - Proportion of apolar alpha sphere : 0.4571
21 ATOM 1 O STP 2 15.143 -2.441 -4.373 0.00 4.87
22 ATOM 2 O STP 2 13.315 -2.689 -5.008 0.00 5.31
23 ATOM 3 O STP 2 15.522 -2.882 -5.276 0.00 5.08
24 ATOM 4 C STP 2 15.995 -2.955 -4.856 0.00 4.82
25 ATOM 5 O STP 2 13.095 -2.490 -4.004 0.00 5.03
26 ATOM 6 C STP 2 13.183 -1.721 -5.144 0.00 4.48
27 ATOM 7 O STP 2 12.781 -3.134 -5.440 0.00 5.47
28 ATOM 8 O STP 2 12.861 -2.571 -3.836 0.00 4.99
29 ATOM 9 O STP 2 12.884 -2.675 -2.474 0.00 4.53
30 ATOM 10 O STP 2 12.590 -3.183 -5.255 0.00 5.41
31 ATOM 11 O STP 2 13.360 -2.540 -2.472 0.00 4.44
32 ATOM 12 O STP 2 13.700 -2.356 -3.546 0.00 4.77
33 ATOM 13 C STP 2 15.868 -2.633 -3.988 0.00 4.59
34 ATOM 14 C STP 2 15.151 -2.431 -4.329 0.00 4.85
35 ATOM 15 C STP 2 14.118 -2.694 -7.846 0.00 5.29
36 ATOM 16 O STP 2 13.022 -3.130 -6.128 0.00 5.74
37 ATOM 17 O STP 2 15.554 -2.894 -5.340 0.00 5.08
38 ATOM 18 C STP 2 16.099 -3.003 -5.155 0.00 4.86
39 ATOM 19 O STP 2 14.105 -3.171 -6.160 0.00 5.44
40 ATOM 20 O STP 2 15.257 -2.955 -5.446 0.00 5.12
41 ATOM 21 O STP 2 15.188 -2.969 -5.479 0.00 5.13
42 ATOM 22 O STP 2 15.213 -2.988 -5.463 0.00 5.11
43 ATOM 23 C STP 2 15.550 -2.204 -8.230 0.00 4.87
44 ATOM 24 C STP 2 14.802 -2.746 -7.776 0.00 5.21
45 ATOM 25 C STP 2 14.991 -3.351 -8.348 0.00 4.52
46 ATOM 26 C STP 2 16.789 -1.762 -7.588 0.00 4.46
47 ATOM 27 C STP 2 15.635 -2.200 -8.169 0.00 4.85
48 ATOM 28 C STP 2 17.600 -2.165 -6.557 0.00 4.14
49 ATOM 29 C STP 2 16.541 -2.876 -5.796 0.00 4.72
50 ATOM 30 C STP 2 16.721 -2.043 -6.937 0.00 4.51
51 ATOM 31 O STP 2 16.042 -2.737 -6.112 0.00 4.93
52 ATOM 32 O STP 2 15.126 -3.117 -7.369 0.00 4.96
53 ATOM 33 C STP 2 15.094 -3.059 -7.417 0.00 5.00
54 ATOM 34 O STP 2 14.998 -2.901 -7.258 0.00 5.19
55 ATOM 35 C STP 2 14.975 -2.857 -7.412 0.00 5.19
56 TER
57 END