Mercurial > repos > bgruening > fpocket

diff test-data/2brc.pdb @ 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
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--- a/test-data/2brc.pdb	Tue Jul 28 08:29:23 2020 -0400
+++ b/test-data/2brc.pdb	Fri Sep 10 08:20:08 2021 +0000
@@ -2136,6 +2136,32 @@
 ATOM   1663  O   GLU A 214      50.269 -25.321   5.741  1.00 39.17           O  
 ATOM   1664  CB  GLU A 214      47.235 -26.118   7.659  1.00 36.52           C  
 TER    1665      GLU A 214                                                      
+HETATM 1666  C15 CT5 A1215      15.832  -3.998  -6.208  1.00 25.67           C  
+HETATM 1667  C12 CT5 A1215      14.587  -4.452  -5.763  1.00 28.05           C  
+HETATM 1668  O17 CT5 A1215      14.301  -5.791  -5.677  1.00 30.93           O  
+HETATM 1669  O18 CT5 A1215      12.319  -3.924  -4.962  1.00 29.97           O  
+HETATM 1670  C16 CT5 A1215      13.552  -3.469  -5.403  1.00 28.80           C  
+HETATM 1671  C22 CT5 A1215      13.860  -2.115  -5.505  1.00 27.01           C  
+HETATM 1672  C20 CT5 A1215      15.121  -1.683  -5.940  1.00 25.07           C  
+HETATM 1673  C8  CT5 A1215      16.106  -2.626  -6.272  1.00 22.65           C  
+HETATM 1674  C4  CT5 A1215      17.463  -2.201  -6.740  1.00 20.99           C  
+HETATM 1675  C1  CT5 A1215      17.793  -1.365  -7.889  1.00 20.01           C  
+HETATM 1676  C7  CT5 A1215      16.898  -0.697  -8.883  1.00 20.86           C  
+HETATM 1677  N5  CT5 A1215      19.135  -1.325  -7.892  1.00 20.33           N  
+HETATM 1678  C2  CT5 A1215      18.765  -2.576  -6.126  1.00 20.47           C  
+HETATM 1679  N3  CT5 A1215      19.722  -2.059  -6.829  1.00 17.62           N  
+HETATM 1680  C6  CT5 A1215      18.777  -3.426  -4.926  1.00 18.05           C  
+HETATM 1681  C10 CT5 A1215      17.894  -3.156  -3.904  1.00 20.49           C  
+HETATM 1682  C14 CT5 A1215      17.913  -3.976  -2.805  1.00 20.25           C  
+HETATM 1683  C26 CT5 A1215      16.971  -3.760  -1.648  1.00 22.59           C  
+HETATM 1684  C27 CT5 A1215      15.676  -3.093  -2.071  1.00 23.73           C  
+HETATM 1685  C13 CT5 A1215      18.858  -5.086  -2.726  1.00 18.94           C  
+HETATM 1686  C17 CT5 A1215      12.914  -6.160  -5.760  1.00 31.68           C  
+HETATM 1687  O25 CT5 A1215      18.763  -5.850  -1.608  1.00 19.94           O  
+HETATM 1688  C11 CT5 A1215      19.738  -5.362  -3.766  1.00 18.56           C  
+HETATM 1689  C18 CT5 A1215      12.153  -5.328  -4.722  1.00 31.36           C  
+HETATM 1690  C9  CT5 A1215      19.743  -4.525  -4.868  1.00 16.40           C  
+HETATM 1691  O24 CT5 A1215      20.591  -4.693  -5.899  1.00 16.05           O  
 HETATM 1692  O   HOH A2001      33.747  10.121   4.457  1.00 32.57           O  
 HETATM 1693  O   HOH A2002      33.709  14.705   5.205  1.00 49.78           O  
 HETATM 1694  O   HOH A2003      33.271   8.020   7.785  1.00 58.21           O