annotate test-data/LigA.pdb @ 3:2b82fc7bec67 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit cc13bd32ef2d80b01dc197a3ca120a4ff9f0dacc"

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