11gs_ligand.minus-grid0-frag.sdf.pdb 9.93 KB
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COMPND    ***** 
AUTHOR    GENERATED BY OPEN BABEL 2.4.1
HETATM    1  C   UNK A   0      14.620   9.944  24.471  1.00  0.00           C  
HETATM    2  C   UNK A   0      15.748   8.912  24.456  1.00  0.00           C  
HETATM    3  O   UNK A   0      16.085   8.401  25.541  1.00  0.00           O  
HETATM    4  O   UNK A   0      16.313   8.642  23.367  1.00  0.00           O  
HETATM    5  C   UNK A   0      13.269   9.240  24.530  1.00  0.00           C  
HETATM    6  C   UNK A   0      12.953   8.661  25.906  1.00  0.00           C  
HETATM    7  C   UNK A   0      11.578   8.022  25.987  1.00  0.00           C  
HETATM    8  O   UNK A   0      10.797   8.038  25.025  1.00  0.00           O  
HETATM    9  N   UNK A   1      11.247   7.534  27.175  1.00  0.00           N  
HETATM   10  C   UNK A   1       9.972   6.870  27.416  1.00  0.00           C  
HETATM   11  C   UNK A   1       9.367   7.393  28.719  1.00  0.00           C  
HETATM   12  O   UNK A   1      10.085   7.888  29.591  1.00  0.00           O  
HETATM   13  C   UNK A   1      10.203   5.355  27.553  1.00  0.00           C  
HETATM   14  S   UNK A   1      11.445   4.702  26.376  1.00  0.00           S  
ATOM     15  N   GLY A   2       8.051   7.277  28.838  1.00  0.00           N  
ATOM     16  CA  GLY A   2       7.382   7.690  30.058  1.00  0.00           C  
ATOM     17  C   GLY A   2       6.900   9.118  30.069  1.00  0.00           C  
ATOM     18  OXT GLY A   2       6.006   9.422  30.887  1.00  0.00           O  
ATOM     19  O   GLY A   2       7.395   9.927  29.254  1.00  0.00           O  
HETATM   20  C   UNK A   1       5.792   2.737  28.081  1.00  0.00           C  
HETATM   21  O   UNK A   1       5.105   2.179  29.165  1.00  0.00           O  
HETATM   22  C   UNK A   1       7.126   2.310  27.876  1.00  0.00           C  
HETATM   23  C   UNK A   1       7.888   2.804  26.805  1.00  0.00           C  
HETATM   24  C   UNK A   1       7.323   3.776  25.899  1.00  0.00           C  
HETATM   25  C   UNK A   1       5.988   4.198  26.130  1.00  0.00           C  
HETATM   26  C   UNK A   1       5.243   3.689  27.199  1.00  0.00           C  
HETATM   27  C   UNK A   1       8.095   4.372  24.703  1.00  0.00           C  
HETATM   28  O   UNK A   1       7.585   5.197  23.931  1.00  0.00           O  
HETATM   29  C   UNK A   1       9.610   3.985  24.411  1.00  0.00           C  
HETATM   30  C   UNK A   1       9.877   3.313  23.052  1.00  0.00           C  
HETATM   31  C   UNK A   1      11.186   2.516  22.922  1.00  0.00           C  
HETATM   32  C   UNK A   1      10.673   5.025  24.773  1.00  0.00           C  
HETATM   33  C   UNK A   1       4.021   1.197  29.035  1.00  0.00           C  
HETATM   34  C   UNK A   1       3.853   0.273  30.243  1.00  0.00           C  
HETATM   35  O   UNK A   1       4.749  -0.572  30.486  1.00  0.00           O  
HETATM   36  O   UNK A   1       2.804   0.354  30.925  1.00  0.00           O  
HETATM   37 CL   UNK A   1       7.876   1.145  28.984  1.00  0.00          Cl  
HETATM   38 CL   UNK A   1       9.523   2.135  26.645  1.00  0.00          Cl  
HETATM   39  H   UNK A   0      14.728  10.585  25.358  1.00  0.00           H  
HETATM   40  H   UNK A   0      13.270   8.420  23.797  1.00  0.00           H  
HETATM   41  H   UNK A   0      12.485   9.965  24.267  1.00  0.00           H  
HETATM   42  H   UNK A   0      13.005   9.473  26.647  1.00  0.00           H  
HETATM   43  H   UNK A   0      13.708   7.897  26.145  1.00  0.00           H  
HETATM   44  H   UNK A   1      11.895   7.625  27.932  1.00  0.00           H  
HETATM   45  H   UNK A   1       9.286   7.069  26.579  1.00  0.00           H  
HETATM   46  H   UNK A   1       9.248   4.839  27.375  1.00  0.00           H  
HETATM   47  H   UNK A   1      10.548   5.146  28.576  1.00  0.00           H  
ATOM     48  H   GLY A   2       7.516   6.902  28.081  1.00  0.00           H  
ATOM     49  HA1 GLY A   2       8.086   7.561  30.893  1.00  0.00           H  
ATOM     50  HA2 GLY A   2       6.511   7.035  30.208  1.00  0.00           H  
HETATM   51  H   UNK A   1       5.538   4.928  25.467  1.00  0.00           H  
HETATM   52  H   UNK A   1       4.226   4.033  27.351  1.00  0.00           H  
HETATM   53  H   UNK A   1       9.794   3.177  25.135  1.00  0.00           H  
HETATM   54  H   UNK A   1       9.890   4.103  22.286  1.00  0.00           H  
HETATM   55  H   UNK A   1       9.045   2.622  22.852  1.00  0.00           H  
HETATM   56  H   UNK A   1      11.256   2.089  21.911  1.00  0.00           H  
HETATM   57  H   UNK A   1      11.196   1.704  23.664  1.00  0.00           H  
HETATM   58  H   UNK A   1      12.041   3.185  23.098  1.00  0.00           H  
HETATM   59  H   UNK A   1      10.199   6.017  24.804  1.00  0.00           H  
HETATM   60  H   UNK A   1      11.454   5.016  23.998  1.00  0.00           H  
HETATM   61  H   UNK A   1       4.226   0.574  28.152  1.00  0.00           H  
HETATM   62  H   UNK A   1       3.078   1.744  28.887  1.00  0.00           H  
HETATM   63  H   UNK A   0      14.673  10.534  23.580  1.00  0.00           H  
ATOM     64  HXT GLY A   2       5.670   8.775  31.476  1.00  0.00           H  
HETATM   65  H   UNK A   1       2.157   0.998  30.714  1.00  0.00           H  
HETATM   66  H   UNK A   0      16.024   9.052  22.575  1.00  0.00           H  
CONECT    1    2   39   63    5                                       
CONECT    2    1    4    3                                            
CONECT    3    2                                                      
CONECT    4    2   66                                                 
CONECT    5    1   40   41    6                                       
CONECT    6    5   42   43    7                                       
CONECT    7    6    8    9                                            
CONECT    8    7                                                      
CONECT    9    7   44   10                                            
CONECT   10    9   11   45   13                                       
CONECT   11   10   15   12                                            
CONECT   12   11                                                      
CONECT   13   10   46   47   14                                       
CONECT   14   13   32                                                 
CONECT   15   11   16   48                                            
CONECT   16   15   17   49   50                                       
CONECT   17   16   19   18                                            
CONECT   18   17   64                                                 
CONECT   19   17                                                      
CONECT   20   21   22   26                                            
CONECT   21   20   33                                                 
CONECT   22   20   37   23                                            
CONECT   23   22   38   24                                            
CONECT   24   23   25   27                                            
CONECT   25   24   26   51                                            
CONECT   26   25   20   52                                            
CONECT   27   24   28   29                                            
CONECT   28   27                                                      
CONECT   29   27   30   53   32                                       
CONECT   30   29   31   54   55                                       
CONECT   31   30   56   57   58                                       
CONECT   32   29   14   59   60                                       
CONECT   33   21   34   61   62                                       
CONECT   34   33   36   35                                            
CONECT   35   34                                                      
CONECT   36   34   65                                                 
CONECT   37   22                                                      
CONECT   38   23                                                      
CONECT   39    1                                                      
CONECT   40    5                                                      
CONECT   41    5                                                      
CONECT   42    6                                                      
CONECT   43    6                                                      
CONECT   44    9                                                      
CONECT   45   10                                                      
CONECT   46   13                                                      
CONECT   47   13                                                      
CONECT   48   15                                                      
CONECT   49   16                                                      
CONECT   50   16                                                      
CONECT   51   25                                                      
CONECT   52   26                                                      
CONECT   53   29                                                      
CONECT   54   30                                                      
CONECT   55   30                                                      
CONECT   56   31                                                      
CONECT   57   31                                                      
CONECT   58   31                                                      
CONECT   59   32                                                      
CONECT   60   32                                                      
CONECT   61   33                                                      
CONECT   62   33                                                      
CONECT   63    1                                                      
CONECT   64   18                                                      
CONECT   65   36                                                      
CONECT   66    4                                                      
MASTER        0    0    0    0    0    0    0    0   66    0   66    0
END