Mercurial > repos > bgruening > fpocket
diff test-data/custom_pockets.pqr @ 0:2063e965531c draft
"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 |
| parents | |
| children | 4cc9d85c3bae |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/custom_pockets.pqr Mon Aug 12 13:27:10 2019 -0400 @@ -0,0 +1,60 @@ +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 +TER +END