annotate PDAUG_Peptide_Structure_Builder/test-data/DataFile/GLF.pdb @ 0:c3f0b3a6339e draft

"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"

COMPND    532b43383ef54805b372df2052770b55.xyz 
AUTHOR    GENERATED BY OPEN BABEL 2.4.1
ATOM      1  H1  GLY A   1      -0.947  -3.845   0.857  1.00  0.00           H  
ATOM      2  H2  GLY A   1      -0.713  -3.892  -0.803  1.00  0.00           H  
ATOM      3  N   GLY A   1      -0.621  -3.315   0.040  1.00  0.00           N  
ATOM      4  H3  GLY A   1       0.386  -3.137   0.204  1.00  0.00           H  
ATOM      5  CA  GLY A   1      -1.319  -1.994  -0.077  1.00  0.00           C  
ATOM      6  C   GLY A   1      -0.309  -0.872   0.134  1.00  0.00           C  
ATOM      7  HA1 GLY A   1      -1.785  -1.954  -1.064  1.00  0.00           H  
ATOM      8  HA2 GLY A   1      -2.074  -1.955   0.712  1.00  0.00           H  
ATOM      9  O   GLY A   1       0.593  -1.038   0.954  1.00  0.00           O  
ATOM     10  N   LEU A   2      -0.429   0.219  -0.671  1.00  0.00           N  
ATOM     11  H   LEU A   2      -1.117   0.254  -1.426  1.00  0.00           H  
ATOM     12  CA  LEU A   2       0.459   1.393  -0.605  1.00  0.00           C  
ATOM     13  HA  LEU A   2       0.332   1.829   0.390  1.00  0.00           H  
ATOM     14  CB  LEU A   2       1.922   1.033  -0.902  1.00  0.00           C  
ATOM     15  C   LEU A   2      -0.074   2.337  -1.694  1.00  0.00           C  
ATOM     16  HB1 LEU A   2       2.267   0.267  -0.198  1.00  0.00           H  
ATOM     17  HB2 LEU A   2       1.979   0.568  -1.897  1.00  0.00           H  
ATOM     18  CG  LEU A   2       2.914   2.212  -0.852  1.00  0.00           C  
ATOM     19  O   LEU A   2      -0.481   1.887  -2.764  1.00  0.00           O  
ATOM     20  HG  LEU A   2       2.626   2.959  -1.601  1.00  0.00           H  
ATOM     21  CD2 LEU A   2       2.950   2.886   0.520  1.00  0.00           C  
ATOM     22  CD1 LEU A   2       4.316   1.715  -1.216  1.00  0.00           C  
ATOM     23 HD21 LEU A   2       3.225   2.174   1.305  1.00  0.00           H  
ATOM     24 HD22 LEU A   2       3.682   3.701   0.530  1.00  0.00           H  
ATOM     25 HD23 LEU A   2       1.983   3.322   0.784  1.00  0.00           H  
ATOM     26 HD11 LEU A   2       4.319   1.250  -2.208  1.00  0.00           H  
ATOM     27 HD12 LEU A   2       5.030   2.544  -1.232  1.00  0.00           H  
ATOM     28 HD13 LEU A   2       4.674   0.973  -0.493  1.00  0.00           H  
ATOM     29  N   PHE A   3      -0.097   3.669  -1.378  1.00  0.00           N  
ATOM     30  H   PHE A   3       0.245   4.000  -0.480  1.00  0.00           H  
ATOM     31  CA  PHE A   3      -0.582   4.687  -2.325  1.00  0.00           C  
ATOM     32  HA  PHE A   3       0.142   4.669  -3.141  1.00  0.00           H  
ATOM     33  CB  PHE A   3      -2.047   4.467  -2.753  1.00  0.00           C  
ATOM     34  C   PHE A   3      -0.462   6.046  -1.641  1.00  0.00           C  
ATOM     35  HB1 PHE A   3      -2.452   3.593  -2.222  1.00  0.00           H  
ATOM     36  HB2 PHE A   3      -2.657   5.319  -2.420  1.00  0.00           H  
ATOM     37  CG  PHE A   3      -2.358   4.263  -4.224  1.00  0.00           C  
ATOM     38  O   PHE A   3      -0.686   6.268  -0.459  1.00  0.00           O  
ATOM     39  CD2 PHE A   3      -3.706   4.066  -4.576  1.00  0.00           C  
ATOM     40  CD1 PHE A   3      -1.405   4.261  -5.249  1.00  0.00           C  
ATOM     41  HD2 PHE A   3      -4.477   4.061  -3.809  1.00  0.00           H  
ATOM     42  CE2 PHE A   3      -4.083   3.880  -5.907  1.00  0.00           C  
ATOM     43  CE1 PHE A   3      -1.784   4.075  -6.582  1.00  0.00           C  
ATOM     44  HD1 PHE A   3      -0.345   4.400  -5.059  1.00  0.00           H  
ATOM     45  HE2 PHE A   3      -5.130   3.733  -6.160  1.00  0.00           H  
ATOM     46  CZ  PHE A   3      -3.121   3.887  -6.910  1.00  0.00           C  
ATOM     47  HE1 PHE A   3      -1.027   4.082  -7.363  1.00  0.00           H  
ATOM     48  HZ  PHE A   3      -3.412   3.745  -7.949  1.00  0.00           H  
ATOM     49  OXT PHE A   3      -0.036   7.020  -2.465  1.00  0.00           O  
ATOM     50  HXT PHE A   3       0.006   7.834  -1.917  1.00  0.00           H  
CONECT    1    3                                                      
CONECT    2    3                                                      
CONECT    3    2    5    4    1                                       
CONECT    4    3                                                      
CONECT    5    7    3    6    8                                       
CONECT    6    9    5   10                                            
CONECT    7    5                                                      
CONECT    8    5                                                      
CONECT    9    6                                                      
CONECT   10   11    6   12                                            
CONECT   11   10                                                      
CONECT   12   14   15   10   13                                       
CONECT   13   12                                                      
CONECT   14   17   16   18   12                                       
CONECT   15   19   29   12                                            
CONECT   16   14                                                      
CONECT   17   14                                                      
CONECT   18   22   14   20   21                                       
CONECT   19   15                                                      
CONECT   20   18                                                      
CONECT   21   18   23   24   25                                       
CONECT   22   26   28   27   18                                       
CONECT   23   21                                                      
CONECT   24   21                                                      
CONECT   25   21                                                      
CONECT   26   22                                                      
CONECT   27   22                                                      
CONECT   28   22                                                      
CONECT   29   15   31   30                                            
CONECT   30   29                                                      
CONECT   31   32   29   34   33                                       
CONECT   32   31                                                      
CONECT   33   31   37   36   35                                       
CONECT   34   38   31   49                                            
CONECT   35   33                                                      
CONECT   36   33                                                      
CONECT   37   40   33   39                                            
CONECT   38   34                                                      
CONECT   39   37   42   41                                            
CONECT   40   44   43   37                                            
CONECT   41   39                                                      
CONECT   42   46   39   45                                            
CONECT   43   47   40   46                                            
CONECT   44   40                                                      
CONECT   45   42                                                      
CONECT   46   43   48   42                                            
CONECT   47   43                                                      
CONECT   48   46                                                      
CONECT   49   34   50                                                 
CONECT   50   49                                                      
MASTER        0    0    0    0    0    0    0    0   50    0   50    0
END