Mercurial > repos > bgruening > autodock_vina_prepare_box

diff test-data/NUDT5A-x0114_2.pdb @ 3:908880455b2d draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit deb7ad38cefd13df312431b1138054a68381efdf"
author bgruening
date Fri, 18 Oct 2019 04:57:34 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/NUDT5A-x0114_2.pdb	Fri Oct 18 04:57:34 2019 -0400
@@ -0,0 +1,32 @@
+COMPND    UNNAMED
+AUTHOR    GENERATED BY OPEN BABEL 2.4.1
+HETATM    1  N   UNL     1     -29.721   5.108 -63.944  1.00  0.00           N  
+HETATM    2  C   UNL     1     -32.120   1.420 -65.738  1.00  0.00           C  
+HETATM    3  O   UNL     1     -32.355   4.272 -63.447  1.00  0.00           O  
+HETATM    4  C   UNL     1     -32.145   2.919 -65.424  1.00  0.00           C  
+HETATM    5  C   UNL     1     -33.561   3.568 -65.380  1.00  0.00           C  
+HETATM    6  C   UNL     1     -33.409   4.678 -64.325  1.00  0.00           C  
+HETATM    7  C   UNL     1     -31.530   3.284 -64.039  1.00  0.00           C  
+HETATM    8  C   UNL     1     -30.064   3.756 -64.270  1.00  0.00           C  
+HETATM    9  C   UNL     1     -28.471   5.730 -64.091  1.00  0.00           C  
+HETATM   10  C   UNL     1     -28.109   7.031 -63.742  1.00  0.00           C  
+HETATM   11  N   UNL     1     -26.749   7.308 -64.048  1.00  0.00           N  
+HETATM   12  N   UNL     1     -26.118   6.375 -64.573  1.00  0.00           N  
+HETATM   13  O   UNL     1     -29.256   2.940 -64.704  1.00  0.00           O  
+HETATM   14  S   UNL     1     -27.062   4.923 -64.809  1.00  0.00           S  
+CONECT    1    8    9                                                 
+CONECT    2    4                                                      
+CONECT    3    6    7                                                 
+CONECT    4    2    5    7                                            
+CONECT    5    4    6                                                 
+CONECT    6    3    5                                                 
+CONECT    7    3    4    8                                            
+CONECT    8    1    7   13                                            
+CONECT    9    1   10   14                                            
+CONECT   10    9   11                                                 
+CONECT   11   10   12                                                 
+CONECT   12   11   14                                                 
+CONECT   13    8                                                      
+CONECT   14    9   12                                                 
+MASTER        0    0    0    0    0    0    0    0   14    0   14    0
+END