diff test-data/LigA.pdb @ 0:a1a204464657 draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
author chemteam
date Thu, 13 Jun 2019 03:52:29 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA.pdb	Thu Jun 13 03:52:29 2019 -0400
@@ -0,0 +1,26 @@
+CRYST1    0.000    0.000    0.000  90.00  90.00  90.00 P 1           1
+ATOM      1  C   <1> X   1      49.211  26.992  85.553  0.00  0.00            
+ATOM      2  H   <1> X   1      49.105  28.033  85.702  0.00  0.00            
+ATOM      3  H   <1> X   1      48.832  26.606  84.641  0.00  0.00            
+ATOM      4  C   <1> X   1      49.846  26.196  86.443  0.00  0.00            
+ATOM      5  C   <1> X   1      50.059  24.746  86.263  0.00  0.00            
+ATOM      6  O   <1> X   1      50.481  24.044  87.216  0.00  0.00            
+ATOM      7  O   <1> X   1      49.833  24.211  85.149  0.00  0.00            
+ATOM      8  O   <1> X   1      50.373  26.814  87.589  0.00  0.00            
+ATOM      9  C   <1> X   1      51.728  27.366  87.593  0.00  0.00            
+ATOM     10  H   <1> X   1      51.884  27.925  88.504  0.00  0.00            
+ATOM     11  C   <1> X   1      51.817  28.292  86.398  0.00  0.00            
+ATOM     12  H   <1> X   1      51.399  29.256  86.530  0.00  0.00            
+ATOM     13  C   <1> X   1      52.184  27.863  85.167  0.00  0.00            
+ATOM     14  C   <1> X   1      52.819  26.561  85.045  0.00  0.00            
+ATOM     15  H   <1> X   1      53.037  26.222  84.063  0.00  0.00            
+ATOM     16  C   <1> X   1      53.117  25.809  86.119  0.00  0.00            
+ATOM     17  H   <1> X   1      53.570  24.859  86.013  0.00  0.00            
+ATOM     18  C   <1> X   1      52.761  26.198  87.541  0.00  0.00            
+ATOM     19  H   <1> X   1      52.353  25.348  88.071  0.00  0.00            
+ATOM     20  O   <1> X   1      54.002  26.628  88.173  0.00  0.00            
+ATOM     21  H   <1> X   1      54.457  27.188  87.522  0.00  0.00            
+ATOM     22  C   <1> X   1      51.941  28.678  83.964  0.00  0.00            
+ATOM     23  O   <1> X   1      51.910  29.928  84.086  0.00  0.00            
+ATOM     24  O   <1> X   1      51.857  28.157  82.823  0.00  0.00            
+END