HEADER    INHIBITOR                               16-JUL-97   1AO4              
TITLE     COBALT(III)-PEPLOMYCIN COMPLEX DETERMINED BY NMR STUDIES              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: 3-O-CARBAMOYL-ALPHA-D-MANNOPYRANOSE-(1-2)-ALPHA-L-         
COMPND   3 GULOPYRANOSE;                                                        
COMPND   4 CHAIN: A;                                                            
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1                                                             
KEYWDS    ANTICANCER DRUGS, PEPLOMYCIN, PEPLEOMYCIN, BLEOMYCIN, DNA, TWO-       
KEYWDS   2 DIMENSIONAL NMR, SOLUTION STRUCTURES, INHIBITOR                      
EXPDTA    SOLUTION NMR                                                          
AUTHOR    J.CACERES-CORTES,H.SUGIYAMA,K.IKUDOME,I.SAITO,A.H.-J.WANG             
REVDAT   6   27-DEC-23 1AO4    1       HETSYN                                   
REVDAT   5   29-JUL-20 1AO4    1       COMPND REMARK HETNAM LINK                
REVDAT   5 2                   1       SITE   ATOM                              
REVDAT   4   24-FEB-09 1AO4    1       VERSN                                    
REVDAT   3   01-APR-03 1AO4    1       JRNL                                     
REVDAT   2   23-AUG-99 1AO4    1       COMPND                                   
REVDAT   1   30-JUL-99 1AO4    0                                                
JRNL        AUTH   J.CACERES-CORTES,H.SUGIYAMA,K.IKUDOME,I.SAITO,A.H.WANG       
JRNL        TITL   STRUCTURES OF COBALT(III)-PEPLEOMYCIN AND                    
JRNL        TITL 2 COBALT(III)-DEGLYCOPEPLEOMYCIN (GREEN FORMS) DETERMINED BY   
JRNL        TITL 3 NMR STUDIES.                                                 
JRNL        REF    EUR.J.BIOCHEM.                V. 244   818 1997              
JRNL        REFN                   ISSN 0014-2956                               
JRNL        PMID   9108252                                                      
JRNL        DOI    10.1111/J.1432-1033.1997.00818.X                             
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.1, SPEDREF                                  
REMARK   3   AUTHORS     : A.T.BRUNGER (X-PLOR)                                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE    
REMARK   3  JRNL CITATION                                                       
REMARK   4                                                                      
REMARK   4 1AO4 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-JUL-99.                  
REMARK 100 THE DEPOSITION ID IS D_1000001215.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 275                                
REMARK 210  PH                             : 6.4                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 50MM SODIUM PHOSPHATE, 0.15 M      
REMARK 210                                   NACL                               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D NOESY; TOCSY; DQF-COSY          
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ                            
REMARK 210  SPECTROMETER MODEL             : VXR 500                            
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NULL                               
REMARK 210   METHOD USED                   : NULL                               
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 1                                  
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : MINIMAL ENERGY                     
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: METHOD USED TO DETERMINE THE STRUCTURE : NOE-RMD             
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             3CO A   4  CO                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 3FM A   2   NCA                                                    
REMARK 620 2 PMY A   3   NJ   90.3                                              
REMARK 620 3 PMY A   3   NH   80.2  94.2                                        
REMARK 620 4 PMY A   3   NG   98.3 171.3  86.1                                  
REMARK 620 5 PMY A   3   NC   95.4  96.6 168.4  83.9                            
REMARK 620 6 PEO A   5   O1  173.2  87.4  93.6  84.0  91.2                      
REMARK 620 N                    1     2     3     4     5                       
HET    GUP  A   1      21                                                       
HET    3FM  A   2      26                                                       
HET    PMY  A   3     142                                                       
HET    3CO  A   4       1                                                       
HET    PEO  A   5       3                                                       
HETNAM     GUP ALPHA-L-GULOPYRANOSE                                             
HETNAM     3FM 3-O-CARBAMOYL-ALPHA-D-MANNOPYRANOSE                              
HETNAM     PMY AGLYCON OF PEPLOMYCIN                                            
HETNAM     3CO COBALT (III) ION                                                 
HETNAM     PEO HYDROGEN PEROXIDE                                                
HETSYN     GUP ALPHA-L-GULOSE; L-GULOSE; GULOSE; ALPHA-L-                       
HETSYN   2 GUP  GULOPYRANOSIDE                                                  
HETSYN     3FM 3-O-FORMAMIDO-ALPHA-D-MANNOPYRANOSIDE; 3-O-CARBAMOYL-            
HETSYN   2 3FM  ALPHA-D-MANNOSE; 3-O-CARBAMOYL-D-MANNOSE; 3-O-                  
HETSYN   3 3FM  CARBAMOYL-MANNOSE                                               
HETSYN     PMY AGLYCON OF (S)-N1-[3-[(1-PHENYLETHYL)AMINO]-                     
HETSYN   2 PMY  PROPYL]BLEOMYCINAMIDE                                           
FORMUL   1  GUP    C6 H12 O6                                                    
FORMUL   1  3FM    C7 H13 N O7                                                  
FORMUL   2  PMY    C48 H67 N17 O10 S2                                           
FORMUL   3  3CO    CO 3+                                                        
FORMUL   4  PEO    H2 O2                                                        
LINK         O2  GUP A   1                 C1  3FM A   2     1555   1555  1.39  
LINK         C1  GUP A   1                 OH1 PMY A   3     1555   1555  1.43  
LINK         NCA 3FM A   2                CO   3CO A   4     1555   1555  2.00  
LINK         NJ  PMY A   3                CO   3CO A   4     1555   1555  1.97  
LINK         NH  PMY A   3                CO   3CO A   4     1555   1555  2.00  
LINK         NG  PMY A   3                CO   3CO A   4     1555   1555  1.87  
LINK         NC  PMY A   3                CO   3CO A   4     1555   1555  2.04  
LINK        CO   3CO A   4                 O1  PEO A   5     1555   1555  1.99  
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
HETATM    1  O5  GUP A   1      19.424 -11.677  22.256  1.00  0.00           O  
HETATM    2  C1  GUP A   1      18.191 -11.207  22.748  1.00  0.00           C  
HETATM    3  C2  GUP A   1      18.336 -10.766  24.197  1.00  0.00           C  
HETATM    4  O2  GUP A   1      16.998 -10.642  24.561  1.00  0.00           O  
HETATM    5  C3  GUP A   1      18.897 -11.920  25.046  1.00  0.00           C  
HETATM    6  O3  GUP A   1      17.882 -12.931  24.975  1.00  0.00           O  
HETATM    7  C4  GUP A   1      20.219 -12.429  24.434  1.00  0.00           C  
HETATM    8  O4  GUP A   1      21.174 -11.376  24.501  1.00  0.00           O  
HETATM    9  C5  GUP A   1      19.950 -12.791  22.953  1.00  0.00           C  
HETATM   10  C6  GUP A   1      21.179 -13.193  22.164  1.00  0.00           C  
HETATM   11  O6  GUP A   1      20.780 -13.458  20.822  1.00  0.00           O  
HETATM   12  H1  GUP A   1      17.956 -10.330  22.168  1.00  0.00           H  
HETATM   13  H2  GUP A   1      18.901  -9.830  24.167  1.00  0.00           H  
HETATM   14  H3  GUP A   1      18.974 -11.527  26.075  1.00  0.00           H  
HETATM   15  HO3 GUP A   1      17.527 -12.838  24.084  1.00  0.00           H  
HETATM   16  H4  GUP A   1      20.607 -13.308  24.973  1.00  0.00           H  
HETATM   17  HO4 GUP A   1      21.460 -11.270  25.413  1.00  0.00           H  
HETATM   18  H5  GUP A   1      19.213 -13.596  22.878  1.00  0.00           H  
HETATM   19  H61 GUP A   1      21.627 -14.083  22.589  1.00  0.00           H  
HETATM   20  H62 GUP A   1      21.857 -12.339  22.181  1.00  0.00           H  
HETATM   21  HO6 GUP A   1      20.390 -12.648  20.481  1.00  0.00           H  
HETATM   22  O5  3FM A   2      16.724  -8.548  25.493  1.00  0.00           O  
HETATM   23  C1  3FM A   2      16.556  -9.936  25.670  1.00  0.00           C  
HETATM   24  C2  3FM A   2      15.074 -10.348  25.773  1.00  0.00           C  
HETATM   25  O2  3FM A   2      14.354  -9.734  26.822  1.00  0.00           O  
HETATM   26  C3  3FM A   2      14.458  -9.861  24.434  1.00  0.00           C  
HETATM   27  O3  3FM A   2      13.441 -10.416  24.035  1.00  0.00           O  
HETATM   28  CA  3FM A   2      13.438 -11.674  24.047  1.00  0.00           C  
HETATM   29  OCA 3FM A   2      12.456 -12.161  24.559  1.00  0.00           O  
HETATM   30  NCA 3FM A   2      14.488 -12.422  23.569  1.00  0.00           N  
HETATM   31  C4  3FM A   2      14.599  -8.356  24.266  1.00  0.00           C  
HETATM   32  O4  3FM A   2      14.072  -8.004  22.989  1.00  0.00           O  
HETATM   33  C5  3FM A   2      16.109  -8.030  24.326  1.00  0.00           C  
HETATM   34  C6  3FM A   2      16.429  -6.564  24.293  1.00  0.00           C  
HETATM   35  O6  3FM A   2      15.705  -5.995  23.205  1.00  0.00           O  
HETATM   36  H1  3FM A   2      17.196 -10.235  26.471  1.00  0.00           H  
HETATM   37  H2  3FM A   2      14.945 -11.443  25.920  1.00  0.00           H  
HETATM   38  HO2 3FM A   2      14.722 -10.016  27.660  1.00  0.00           H  
HETATM   39  H3  3FM A   2      15.050 -10.201  23.607  1.00  0.00           H  
HETATM   40 HNC1 3FM A   2      14.958 -13.168  24.029  1.00  0.00           H  
HETATM   41 HNC2 3FM A   2      15.287 -11.970  23.159  1.00  0.00           H  
HETATM   42  H4  3FM A   2      14.076  -7.868  25.092  1.00  0.00           H  
HETATM   43  HO4 3FM A   2      14.156  -8.742  22.372  1.00  0.00           H  
HETATM   44  H5  3FM A   2      16.616  -8.416  23.428  1.00  0.00           H  
HETATM   45  H61 3FM A   2      17.511  -6.601  24.143  1.00  0.00           H  
HETATM   46  H62 3FM A   2      16.166  -6.114  25.251  1.00  0.00           H  
HETATM   47  HO6 3FM A   2      14.998  -6.635  23.001  1.00  0.00           H  
HETATM   48  NA  PMY A   3      11.020 -13.029  27.379  1.00  0.00           N  
HETATM   49  C1  PMY A   3      11.017 -13.640  26.189  1.00  0.00           C  
HETATM   50  O1  PMY A   3      10.149 -13.356  25.371  1.00  0.00           O  
HETATM   51  C2  PMY A   3      12.057 -14.745  25.920  1.00  0.00           C  
HETATM   52  NB  PMY A   3      11.553 -16.043  26.428  1.00  0.00           N  
HETATM   53  C3  PMY A   3      13.005 -14.728  24.683  1.00  0.00           C  
HETATM   54  NC  PMY A   3      12.684 -14.775  23.195  1.00  0.00           N  
HETATM   55  ND  PMY A   3       8.208 -14.805  22.767  1.00  0.00           N  
HETATM   56  C4  PMY A   3       9.064 -15.821  22.681  1.00  0.00           C  
HETATM   57  O4  PMY A   3       8.862 -16.860  22.066  1.00  0.00           O  
HETATM   58  C5  PMY A   3      10.388 -15.631  23.381  1.00  0.00           C  
HETATM   59  C6  PMY A   3      11.307 -14.670  22.654  1.00  0.00           C  
HETATM   60  C7  PMY A   3      11.007 -13.202  22.345  1.00  0.00           C  
HETATM   61  NE  PMY A   3       9.861 -12.457  22.425  1.00  0.00           N  
HETATM   62  C8  PMY A   3       9.884 -11.115  22.045  1.00  0.00           C  
HETATM   63  NG  PMY A   3      12.095 -12.583  21.891  1.00  0.00           N  
HETATM   64  C10 PMY A   3      12.176 -11.327  21.482  1.00  0.00           C  
HETATM   65  C9  PMY A   3      11.057 -10.544  21.563  1.00  0.00           C  
HETATM   66  NF  PMY A   3       8.713 -10.444  22.154  1.00  0.00           N  
HETATM   67  CA  PMY A   3      11.178  -9.084  21.181  1.00  0.00           C  
HETATM   68  C12 PMY A   3      13.524 -10.980  20.940  1.00  0.00           C  
HETATM   69  O12 PMY A   3      13.720  -9.910  20.377  1.00  0.00           O  
HETATM   70  NH  PMY A   3      14.507 -11.907  21.046  1.00  0.00           N  
HETATM   71  C13 PMY A   3      15.903 -11.729  20.573  1.00  0.00           C  
HETATM   72  C14 PMY A   3      16.906 -12.608  21.318  1.00  0.00           C  
HETATM   73  OH1 PMY A   3      17.142 -12.173  22.620  1.00  0.00           O  
HETATM   74  C27 PMY A   3      16.534 -14.047  21.440  1.00  0.00           C  
HETATM   75  NJ  PMY A   3      15.388 -14.527  21.941  1.00  0.00           N  
HETATM   76  C28 PMY A   3      17.301 -15.082  21.067  1.00  0.00           C  
HETATM   77  C29 PMY A   3      15.470 -15.863  21.891  1.00  0.00           C  
HETATM   78  NI  PMY A   3      16.646 -16.210  21.351  1.00  0.00           N  
HETATM   79  C30 PMY A   3      16.152 -12.125  19.113  1.00  0.00           C  
HETATM   80  O30 PMY A   3      17.163 -11.721  18.550  1.00  0.00           O  
HETATM   81  NK  PMY A   3      15.351 -13.013  18.525  1.00  0.00           N  
HETATM   82  C31 PMY A   3      15.554 -13.581  17.201  1.00  0.00           C  
HETATM   83  CB  PMY A   3      15.210 -12.490  16.162  1.00  0.00           C  
HETATM   84  C33 PMY A   3      14.619 -14.791  17.052  1.00  0.00           C  
HETATM   85  OH2 PMY A   3      14.681 -15.392  15.753  1.00  0.00           O  
HETATM   86  C34 PMY A   3      14.928 -15.887  18.100  1.00  0.00           C  
HETATM   87  CC  PMY A   3      16.111 -16.789  17.611  1.00  0.00           C  
HETATM   88  C36 PMY A   3      13.704 -16.792  18.254  1.00  0.00           C  
HETATM   89  O36 PMY A   3      13.090 -17.137  17.250  1.00  0.00           O  
HETATM   90  NL  PMY A   3      13.375 -17.201  19.481  1.00  0.00           N  
HETATM   91  C37 PMY A   3      12.298 -18.111  19.853  1.00  0.00           C  
HETATM   92  C38 PMY A   3      12.448 -18.460  21.342  1.00  0.00           C  
HETATM   93  OH3 PMY A   3      12.698 -17.235  22.013  1.00  0.00           O  
HETATM   94  CD  PMY A   3      13.596 -19.486  21.541  1.00  0.00           C  
HETATM   95  C40 PMY A   3      10.880 -17.604  19.595  1.00  0.00           C  
HETATM   96  O40 PMY A   3      10.005 -18.460  19.481  1.00  0.00           O  
HETATM   97  NM  PMY A   3      10.580 -16.298  19.533  1.00  0.00           N  
HETATM   98  C41 PMY A   3       9.210 -15.861  19.331  1.00  0.00           C  
HETATM   99  C42 PMY A   3       8.848 -15.900  17.855  1.00  0.00           C  
HETATM  100  C43 PMY A   3       9.578 -14.807  17.150  1.00  0.00           C  
HETATM  101  S43 PMY A   3      10.625 -14.719  16.032  1.00  0.00           S  
HETATM  102  C44 PMY A   3      10.930 -13.196  15.858  1.00  0.00           C  
HETATM  103  NN  PMY A   3       9.388 -13.532  17.481  1.00  0.00           N  
HETATM  104  C45 PMY A   3      10.117 -12.647  16.791  1.00  0.00           C  
HETATM  105  C46 PMY A   3      10.008 -11.336  17.078  1.00  0.00           C  
HETATM  106  S46 PMY A   3       9.146 -10.636  18.152  1.00  0.00           S  
HETATM  107  C47 PMY A   3       9.469  -9.084  17.971  1.00  0.00           C  
HETATM  108  NO  PMY A   3      10.693 -10.336  16.502  1.00  0.00           N  
HETATM  109  C48 PMY A   3      10.412  -9.108  16.993  1.00  0.00           C  
HETATM  110  C49 PMY A   3      11.090  -8.031  16.523  1.00  0.00           C  
HETATM  111  O49 PMY A   3      11.844  -8.170  15.561  1.00  0.00           O  
HETATM  112  NP  PMY A   3      10.909  -6.814  17.072  1.00  0.00           N  
HETATM  113  C51 PMY A   3      11.586  -5.589  16.634  1.00  0.00           C  
HETATM  114  C52 PMY A   3      12.790  -5.267  17.544  1.00  0.00           C  
HETATM  115  C53 PMY A   3      14.011  -6.211  17.220  1.00  0.00           C  
HETATM  116  NQ  PMY A   3      14.580  -6.015  15.848  1.00  0.00           N  
HETATM  117  CE  PMY A   3      17.082  -5.412  15.823  1.00  0.00           C  
HETATM  118  C54 PMY A   3      15.621  -5.019  15.425  1.00  0.00           C  
HETATM  119  C56 PMY A   3      15.563  -4.844  13.891  1.00  0.00           C  
HETATM  120  C57 PMY A   3      15.439  -5.961  13.088  1.00  0.00           C  
HETATM  121  C58 PMY A   3      15.384  -5.836  11.724  1.00  0.00           C  
HETATM  122  C59 PMY A   3      15.451  -4.604  11.147  1.00  0.00           C  
HETATM  123  C60 PMY A   3      15.570  -3.492  11.924  1.00  0.00           C  
HETATM  124  C61 PMY A   3      15.626  -3.600  13.288  1.00  0.00           C  
HETATM  125  HA1 PMY A   3      10.336 -12.307  27.555  1.00  0.00           H  
HETATM  126  HA2 PMY A   3      11.679 -13.257  28.112  1.00  0.00           H  
HETATM  127  H2  PMY A   3      12.853 -14.455  26.625  1.00  0.00           H  
HETATM  128  HB1 PMY A   3      10.966 -16.499  25.745  1.00  0.00           H  
HETATM  129  HB2 PMY A   3      12.359 -16.613  26.658  1.00  0.00           H  
HETATM  130  H3E PMY A   3      13.462 -15.657  24.893  1.00  0.00           H  
HETATM  131  H3X PMY A   3      13.723 -13.982  24.937  1.00  0.00           H  
HETATM  132  HNC PMY A   3      12.901 -15.733  22.924  1.00  0.00           H  
HETATM  133  HD1 PMY A   3       8.465 -14.003  23.329  1.00  0.00           H  
HETATM  134  HD2 PMY A   3       7.326 -14.838  22.284  1.00  0.00           H  
HETATM  135  H5E PMY A   3      10.956 -16.565  23.422  1.00  0.00           H  
HETATM  136  H5X PMY A   3      10.199 -15.332  24.381  1.00  0.00           H  
HETATM  137  H6  PMY A   3      11.342 -15.209  21.711  1.00  0.00           H  
HETATM  138  HF1 PMY A   3       8.631  -9.474  21.889  1.00  0.00           H  
HETATM  139  HF2 PMY A   3       7.896 -10.917  22.515  1.00  0.00           H  
HETATM  140  HAA PMY A   3      11.413  -8.998  20.120  1.00  0.00           H  
HETATM  141  HAB PMY A   3      12.028  -8.679  21.736  1.00  0.00           H  
HETATM  142  HAC PMY A   3      10.309  -8.484  21.431  1.00  0.00           H  
HETATM  143  H13 PMY A   3      16.319 -10.756  20.866  1.00  0.00           H  
HETATM  144  H14 PMY A   3      17.854 -12.514  20.790  1.00  0.00           H  
HETATM  145  H28 PMY A   3      18.272 -15.020  20.618  1.00  0.00           H  
HETATM  146  H29 PMY A   3      14.689 -16.523  22.203  1.00  0.00           H  
HETATM  147  HNI PMY A   3      16.998 -17.142  21.178  1.00  0.00           H  
HETATM  148  HNK PMY A   3      14.555 -13.337  19.023  1.00  0.00           H  
HETATM  149  H31 PMY A   3      16.586 -13.975  17.162  1.00  0.00           H  
HETATM  150  HBA PMY A   3      15.261 -12.880  15.144  1.00  0.00           H  
HETATM  151  HBB PMY A   3      15.908 -11.650  16.216  1.00  0.00           H  
HETATM  152  HBC PMY A   3      14.207 -12.080  16.309  1.00  0.00           H  
HETATM  153  H33 PMY A   3      13.598 -14.440  17.205  1.00  0.00           H  
HETATM  154  HO2 PMY A   3      14.074 -16.134  15.837  1.00  0.00           H  
HETATM  155  H34 PMY A   3      15.063 -15.392  19.091  1.00  0.00           H  
HETATM  156  HCA PMY A   3      15.837 -17.269  16.665  1.00  0.00           H  
HETATM  157  HCB PMY A   3      16.364 -17.611  18.286  1.00  0.00           H  
HETATM  158  HCC PMY A   3      17.020 -16.221  17.401  1.00  0.00           H  
HETATM  159  HNL PMY A   3      13.945 -16.858  20.233  1.00  0.00           H  
HETATM  160  H37 PMY A   3      12.393 -19.038  19.291  1.00  0.00           H  
HETATM  161  H38 PMY A   3      11.463 -18.745  21.741  1.00  0.00           H  
HETATM  162  HO3 PMY A   3      11.860 -16.780  21.904  1.00  0.00           H  
HETATM  163  HDA PMY A   3      13.420 -20.371  20.922  1.00  0.00           H  
HETATM  164  HDB PMY A   3      13.687 -19.837  22.570  1.00  0.00           H  
HETATM  165  HDC PMY A   3      14.559 -19.075  21.230  1.00  0.00           H  
HETATM  166  HNM PMY A   3      11.281 -15.581  19.618  1.00  0.00           H  
HETATM  167  H1E PMY A   3       9.063 -14.869  19.739  1.00  0.00           H  
HETATM  168  H1X PMY A   3       8.541 -16.526  19.857  1.00  0.00           H  
HETATM  169  H2E PMY A   3       7.784 -15.732  17.762  1.00  0.00           H  
HETATM  170  H2X PMY A   3       9.090 -16.882  17.470  1.00  0.00           H  
HETATM  171  H44 PMY A   3      11.587 -12.642  15.214  1.00  0.00           H  
HETATM  172  H47 PMY A   3       9.078  -8.226  18.491  1.00  0.00           H  
HETATM  173  HNP PMY A   3      10.300  -6.708  17.870  1.00  0.00           H  
HETATM  174  H6E PMY A   3      10.875  -4.772  16.705  1.00  0.00           H  
HETATM  175  H6X PMY A   3      11.879  -5.677  15.596  1.00  0.00           H  
HETATM  176  H7E PMY A   3      12.365  -5.368  18.561  1.00  0.00           H  
HETATM  177  H7X PMY A   3      13.032  -4.203  17.462  1.00  0.00           H  
HETATM  178  H8E PMY A   3      13.545  -7.207  17.148  1.00  0.00           H  
HETATM  179  H8X PMY A   3      14.847  -6.227  17.947  1.00  0.00           H  
HETATM  180  HNQ PMY A   3      13.879  -6.206  15.139  1.00  0.00           H  
HETATM  181  HEA PMY A   3      17.423  -6.330  15.335  1.00  0.00           H  
HETATM  182  HEB PMY A   3      17.209  -5.548  16.900  1.00  0.00           H  
HETATM  183  HEC PMY A   3      17.797  -4.636  15.521  1.00  0.00           H  
HETATM  184  H54 PMY A   3      15.378  -4.105  15.969  1.00  0.00           H  
HETATM  185  H57 PMY A   3      15.375  -6.961  13.530  1.00  0.00           H  
HETATM  186  H58 PMY A   3      15.285  -6.694  11.065  1.00  0.00           H  
HETATM  187  H59 PMY A   3      15.406  -4.510  10.067  1.00  0.00           H  
HETATM  188  H60 PMY A   3      15.620  -2.530  11.427  1.00  0.00           H  
HETATM  189  H61 PMY A   3      15.716  -2.670  13.855  1.00  0.00           H  
HETATM  190 CO   3CO A   4      13.738 -13.464  22.038  1.00  0.00          CO  
HETATM  191  O1  PEO A   5      13.150 -14.394  20.378  1.00  0.00           O  
HETATM  192  O2  PEO A   5      12.393 -13.615  19.400  1.00  0.00           O  
HETATM  193  HO2 PEO A   5      12.612 -12.682  19.378  1.00  0.00           H  
CONECT    1    2    9                                                           
CONECT    2    1    3   12   73                                                 
CONECT    3    2    4    5   13                                                 
CONECT    4    3   23                                                           
CONECT    5    3    6    7   14                                                 
CONECT    6    5   15                                                           
CONECT    7    5    8    9   16                                                 
CONECT    8    7   17                                                           
CONECT    9    1    7   10   18                                                 
CONECT   10    9   11   19   20                                                 
CONECT   11   10   21                                                           
CONECT   12    2                                                                
CONECT   13    3                                                                
CONECT   14    5                                                                
CONECT   15    6                                                                
CONECT   16    7                                                                
CONECT   17    8                                                                
CONECT   18    9                                                                
CONECT   19   10                                                                
CONECT   20   10                                                                
CONECT   21   11                                                                
CONECT   22   23   33                                                           
CONECT   23    4   22   24   36                                                 
CONECT   24   23   25   26   37                                                 
CONECT   25   24   38                                                           
CONECT   26   24   27   31   39                                                 
CONECT   27   26   28                                                           
CONECT   28   27   29   30                                                      
CONECT   29   28                                                                
CONECT   30   28   40   41  190                                                 
CONECT   31   26   32   33   42                                                 
CONECT   32   31   43                                                           
CONECT   33   22   31   34   44                                                 
CONECT   34   33   35   45   46                                                 
CONECT   35   34   47                                                           
CONECT   36   23                                                                
CONECT   37   24                                                                
CONECT   38   25                                                                
CONECT   39   26                                                                
CONECT   40   30                                                                
CONECT   41   30                                                                
CONECT   42   31                                                                
CONECT   43   32                                                                
CONECT   44   33                                                                
CONECT   45   34                                                                
CONECT   46   34                                                                
CONECT   47   35                                                                
CONECT   48   49  125  126                                                      
CONECT   49   48   50   51                                                      
CONECT   50   49                                                                
CONECT   51   49   52   53  127                                                 
CONECT   52   51  128  129                                                      
CONECT   53   51   54  130  131                                                 
CONECT   54   53   59  132  190                                                 
CONECT   55   56  133  134                                                      
CONECT   56   55   57   58                                                      
CONECT   57   56                                                                
CONECT   58   56   59  135  136                                                 
CONECT   59   54   58   60  137                                                 
CONECT   60   59   61   63                                                      
CONECT   61   60   62                                                           
CONECT   62   61   65   66                                                      
CONECT   63   60   64  190                                                      
CONECT   64   63   65   68                                                      
CONECT   65   62   64   67                                                      
CONECT   66   62  138  139                                                      
CONECT   67   65  140  141  142                                                 
CONECT   68   64   69   70                                                      
CONECT   69   68                                                                
CONECT   70   68   71  190                                                      
CONECT   71   70   72   79  143                                                 
CONECT   72   71   73   74  144                                                 
CONECT   73    2   72                                                           
CONECT   74   72   75   76                                                      
CONECT   75   74   77  190                                                      
CONECT   76   74   78  145                                                      
CONECT   77   75   78  146                                                      
CONECT   78   76   77  147                                                      
CONECT   79   71   80   81                                                      
CONECT   80   79                                                                
CONECT   81   79   82  148                                                      
CONECT   82   81   83   84  149                                                 
CONECT   83   82  150  151  152                                                 
CONECT   84   82   85   86  153                                                 
CONECT   85   84  154                                                           
CONECT   86   84   87   88  155                                                 
CONECT   87   86  156  157  158                                                 
CONECT   88   86   89   90                                                      
CONECT   89   88                                                                
CONECT   90   88   91  159                                                      
CONECT   91   90   92   95  160                                                 
CONECT   92   91   93   94  161                                                 
CONECT   93   92  162                                                           
CONECT   94   92  163  164  165                                                 
CONECT   95   91   96   97                                                      
CONECT   96   95                                                                
CONECT   97   95   98  166                                                      
CONECT   98   97   99  167  168                                                 
CONECT   99   98  100  169  170                                                 
CONECT  100   99  101  103                                                      
CONECT  101  100  102                                                           
CONECT  102  101  104  171                                                      
CONECT  103  100  104                                                           
CONECT  104  102  103  105                                                      
CONECT  105  104  106  108                                                      
CONECT  106  105  107                                                           
CONECT  107  106  109  172                                                      
CONECT  108  105  109                                                           
CONECT  109  107  108  110                                                      
CONECT  110  109  111  112                                                      
CONECT  111  110                                                                
CONECT  112  110  113  173                                                      
CONECT  113  112  114  174  175                                                 
CONECT  114  113  115  176  177                                                 
CONECT  115  114  116  178  179                                                 
CONECT  116  115  118  180                                                      
CONECT  117  118  181  182  183                                                 
CONECT  118  116  117  119  184                                                 
CONECT  119  118  120  124                                                      
CONECT  120  119  121  185                                                      
CONECT  121  120  122  186                                                      
CONECT  122  121  123  187                                                      
CONECT  123  122  124  188                                                      
CONECT  124  119  123  189                                                      
CONECT  125   48                                                                
CONECT  126   48                                                                
CONECT  127   51                                                                
CONECT  128   52                                                                
CONECT  129   52                                                                
CONECT  130   53                                                                
CONECT  131   53                                                                
CONECT  132   54                                                                
CONECT  133   55                                                                
CONECT  134   55                                                                
CONECT  135   58                                                                
CONECT  136   58                                                                
CONECT  137   59                                                                
CONECT  138   66                                                                
CONECT  139   66                                                                
CONECT  140   67                                                                
CONECT  141   67                                                                
CONECT  142   67                                                                
CONECT  143   71                                                                
CONECT  144   72                                                                
CONECT  145   76                                                                
CONECT  146   77                                                                
CONECT  147   78                                                                
CONECT  148   81                                                                
CONECT  149   82                                                                
CONECT  150   83                                                                
CONECT  151   83                                                                
CONECT  152   83                                                                
CONECT  153   84                                                                
CONECT  154   85                                                                
CONECT  155   86                                                                
CONECT  156   87                                                                
CONECT  157   87                                                                
CONECT  158   87                                                                
CONECT  159   90                                                                
CONECT  160   91                                                                
CONECT  161   92                                                                
CONECT  162   93                                                                
CONECT  163   94                                                                
CONECT  164   94                                                                
CONECT  165   94                                                                
CONECT  166   97                                                                
CONECT  167   98                                                                
CONECT  168   98                                                                
CONECT  169   99                                                                
CONECT  170   99                                                                
CONECT  171  102                                                                
CONECT  172  107                                                                
CONECT  173  112                                                                
CONECT  174  113                                                                
CONECT  175  113                                                                
CONECT  176  114                                                                
CONECT  177  114                                                                
CONECT  178  115                                                                
CONECT  179  115                                                                
CONECT  180  116                                                                
CONECT  181  117                                                                
CONECT  182  117                                                                
CONECT  183  117                                                                
CONECT  184  118                                                                
CONECT  185  120                                                                
CONECT  186  121                                                                
CONECT  187  122                                                                
CONECT  188  123                                                                
CONECT  189  124                                                                
CONECT  190   30   54   63   70                                                 
CONECT  190   75  191                                                           
CONECT  191  190  192                                                           
CONECT  192  191  193                                                           
CONECT  193  192                                                                
MASTER       80    0    5    0    0    0    0    6  105    0  194    0          
END