diff PDAUG_Peptide_Structure_Builder/test-data/DataFile/GLF.pdb @ 0:5bb52d4bf172 draft

"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
author jay
date Wed, 28 Oct 2020 01:54:31 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/PDAUG_Peptide_Structure_Builder/test-data/DataFile/GLF.pdb	Wed Oct 28 01:54:31 2020 +0000
@@ -0,0 +1,104 @@
+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