HEADER    METALLOTHIONEIN                         31-JUL-97   1AQR              
TITLE     CU-METALLOTHIONEIN FROM SACCHAROMYCES CEREVISIAE, NMR, MINIMIZED      
TITLE    2 AVERAGE STRUCTURE                                                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CU-METALLOTHIONEIN;                                        
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: CU-MT                                                       
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE;                       
SOURCE   3 ORGANISM_COMMON: BAKER'S YEAST;                                      
SOURCE   4 ORGANISM_TAXID: 4932;                                                
SOURCE   5 STRAIN: 2180                                                         
KEYWDS    METALLOTHIONEIN, COPPER DETOXIFICATION, METAL-THIOLATE CLUSTER        
EXPDTA    SOLUTION NMR                                                          
AUTHOR    C.W.PETERSON,S.S.NARULA,I.M.ARMITAGE                                  
REVDAT   3   16-FEB-22 1AQR    1       REMARK LINK                              
REVDAT   2   24-FEB-09 1AQR    1       VERSN                                    
REVDAT   1   24-DEC-97 1AQR    0                                                
JRNL        AUTH   C.W.PETERSON,S.S.NARULA,I.M.ARMITAGE                         
JRNL        TITL   3D SOLUTION STRUCTURE OF COPPER AND SILVER-SUBSTITUTED YEAST 
JRNL        TITL 2 METALLOTHIONEINS.                                            
JRNL        REF    FEBS LETT.                    V. 379    85 1996              
JRNL        REFN                   ISSN 0014-5793                               
JRNL        PMID   8566237                                                      
JRNL        DOI    10.1016/0014-5793(95)01492-6                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.1                                           
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE    
REMARK   3  JRNL CITATION ABOVE.                                                
REMARK   4                                                                      
REMARK   4 1AQR COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 100 THE DEPOSITION ID IS D_1000171141.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 283                                
REMARK 210  PH                             : 6.5                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : NULL                               
REMARK 210  SAMPLE CONTENTS                : NULL                               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : COSY; AG-FILTERED COSY; RELAY      
REMARK 210                                   -COSY; TOCSY; NOESY; 1H-109AG      
REMARK 210                                   HMQC                               
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AM-500                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : X-PLOR                             
REMARK 210   METHOD USED                   : DISTANCE GEOMETRY                  
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 30                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : LEAST RESTRAINT VIOLATION          
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
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 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    HIS A   5      -86.73   -159.38                                   
REMARK 500    GLU A   6       98.12   -160.46                                   
REMARK 500    CYS A  11     -158.17    -54.37                                   
REMARK 500    SER A  23       40.51   -160.32                                   
REMARK 500    THR A  28       44.16    -90.03                                   
REMARK 500    LYS A  35       35.27   -160.36                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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                             CU1 A  41  CU                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A   7   SG                                                     
REMARK 620 2 CYS A   9   SG   95.3                                              
REMARK 620 3 CYS A  24   SG  129.7 133.4                                        
REMARK 620 4 CU1 A  47  CU    84.1  85.9 107.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             CU1 A  43  CU                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A   7   SG                                                     
REMARK 620 2 CYS A  20   SG  145.7                                              
REMARK 620 3 CU1 A  47  CU    81.4 123.8                                        
REMARK 620 N                    1     2                                         
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             CU1 A  42  CU                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  11   SG                                                     
REMARK 620 2 CYS A  14   SG  123.3                                              
REMARK 620 3 CYS A  36   SG  116.7 117.6                                        
REMARK 620 4 CU1 A  45  CU    58.1 132.9  92.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             CU1 A  45  CU                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  11   SG                                                     
REMARK 620 2 CYS A  30   SG  146.6                                              
REMARK 620 N                    1                                               
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             CU1 A  47  CU                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  14   SG                                                     
REMARK 620 2 CYS A  38   SG  123.6                                              
REMARK 620 N                    1                                               
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             CU1 A  44  CU                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  24   SG                                                     
REMARK 620 2 CYS A  26   SG  112.3                                              
REMARK 620 3 CYS A  38   SG  135.1 111.2                                        
REMARK 620 4 CU1 A  47  CU   109.8 118.9  55.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             CU1 A  46  CU                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  26   SG                                                     
REMARK 620 2 CYS A  30   SG  122.7                                              
REMARK 620 3 CYS A  36   SG  133.4 102.3                                        
REMARK 620 N                    1     2                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CU1 A 41                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CU1 A 42                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CU1 A 43                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CU1 A 44                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CU1 A 45                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CU1 A 46                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CU1 A 47                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1AQS   RELATED DB: PDB                                   
DBREF  1AQR A    1    40  UNP    P07215   MTCU_YEAST       9     48             
SEQRES   1 A   40  GLN ASN GLU GLY HIS GLU CYS GLN CYS GLN CYS GLY SER          
SEQRES   2 A   40  CYS LYS ASN ASN GLU GLN CYS GLN LYS SER CYS SER CYS          
SEQRES   3 A   40  PRO THR GLY CYS ASN SER ASP ASP LYS CYS PRO CYS GLY          
SEQRES   4 A   40  ASN                                                          
HET    CU1  A  41       1                                                       
HET    CU1  A  42       1                                                       
HET    CU1  A  43       1                                                       
HET    CU1  A  44       1                                                       
HET    CU1  A  45       1                                                       
HET    CU1  A  46       1                                                       
HET    CU1  A  47       1                                                       
HETNAM     CU1 COPPER (I) ION                                                   
FORMUL   2  CU1    7(CU 1+)                                                     
HELIX    1   1 ASN A   17  GLN A   21  5                                   5    
LINK         SG  CYS A   7                CU   CU1 A  41     1555   1555  2.38  
LINK         SG  CYS A   7                CU   CU1 A  43     1555   1555  2.45  
LINK         SG  CYS A   9                CU   CU1 A  41     1555   1555  2.26  
LINK         SG  CYS A  11                CU   CU1 A  42     1555   1555  2.46  
LINK         SG  CYS A  11                CU   CU1 A  45     1555   1555  2.45  
LINK         SG  CYS A  14                CU   CU1 A  42     1555   1555  2.25  
LINK         SG  CYS A  14                CU   CU1 A  47     1555   1555  2.24  
LINK         SG  CYS A  20                CU   CU1 A  43     1555   1555  2.25  
LINK         SG  CYS A  24                CU   CU1 A  41     1555   1555  2.48  
LINK         SG  CYS A  24                CU   CU1 A  44     1555   1555  2.45  
LINK         SG  CYS A  26                CU   CU1 A  44     1555   1555  2.25  
LINK         SG  CYS A  26                CU   CU1 A  46     1555   1555  2.26  
LINK         SG  CYS A  30                CU   CU1 A  45     1555   1555  2.25  
LINK         SG  CYS A  30                CU   CU1 A  46     1555   1555  2.29  
LINK         SG  CYS A  36                CU   CU1 A  42     1555   1555  2.25  
LINK         SG  CYS A  36                CU   CU1 A  46     1555   1555  2.25  
LINK         SG  CYS A  38                CU   CU1 A  44     1555   1555  2.31  
LINK         SG  CYS A  38                CU   CU1 A  47     1555   1555  2.25  
LINK        CU   CU1 A  41                CU   CU1 A  47     1555   1555  2.55  
LINK        CU   CU1 A  42                CU   CU1 A  45     1555   1555  2.58  
LINK        CU   CU1 A  43                CU   CU1 A  47     1555   1555  2.61  
LINK        CU   CU1 A  44                CU   CU1 A  47     1555   1555  2.50  
SITE     1 AC1  6 CYS A   7  CYS A   9  CYS A  24  CU1 A  43                    
SITE     2 AC1  6 CU1 A  44  CU1 A  47                                          
SITE     1 AC2  7 CYS A   9  CYS A  11  CYS A  14  CYS A  36                    
SITE     2 AC2  7 CU1 A  45  CU1 A  46  CU1 A  47                               
SITE     1 AC3  8 CYS A   7  CYS A  14  CYS A  20  GLN A  21                    
SITE     2 AC3  8 CYS A  24  CYS A  38  CU1 A  41  CU1 A  47                    
SITE     1 AC4  7 CYS A  24  SER A  25  CYS A  26  CYS A  38                    
SITE     2 AC4  7 CU1 A  41  CU1 A  46  CU1 A  47                               
SITE     1 AC5  6 CYS A   9  CYS A  11  CYS A  30  CYS A  36                    
SITE     2 AC5  6 CU1 A  42  CU1 A  46                                          
SITE     1 AC6  7 CYS A  26  CYS A  30  CYS A  36  CU1 A  42                    
SITE     2 AC6  7 CU1 A  44  CU1 A  45  CU1 A  47                               
SITE     1 AC7 10 CYS A   7  CYS A   9  CYS A  14  CYS A  24                    
SITE     2 AC7 10 CYS A  38  CU1 A  41  CU1 A  42  CU1 A  43                    
SITE     3 AC7 10 CU1 A  44  CU1 A  46                                          
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                         
ATOM      1  N   GLN A   1       8.259   1.294 -10.306  1.00  5.29           N  
ATOM      2  CA  GLN A   1       8.543  -0.145 -10.039  1.00  4.64           C  
ATOM      3  C   GLN A   1       9.623  -0.279  -8.962  1.00  3.69           C  
ATOM      4  O   GLN A   1       9.551  -1.128  -8.097  1.00  4.00           O  
ATOM      5  CB  GLN A   1       9.045  -0.704 -11.371  1.00  5.29           C  
ATOM      6  CG  GLN A   1       8.008  -0.434 -12.463  1.00  5.64           C  
ATOM      7  CD  GLN A   1       7.729  -1.725 -13.233  1.00  6.58           C  
ATOM      8  OE1 GLN A   1       8.434  -2.702 -13.079  1.00  7.05           O  
ATOM      9  NE2 GLN A   1       6.723  -1.771 -14.063  1.00  7.16           N  
ATOM     10  H1  GLN A   1       8.132   1.795  -9.403  1.00  5.64           H  
ATOM     11  H2  GLN A   1       9.054   1.713 -10.827  1.00  5.59           H  
ATOM     12  H3  GLN A   1       7.393   1.376 -10.875  1.00  5.44           H  
ATOM     13  HA  GLN A   1       7.644  -0.659  -9.738  1.00  4.86           H  
ATOM     14  HB2 GLN A   1       9.978  -0.225 -11.633  1.00  5.77           H  
ATOM     15  HB3 GLN A   1       9.199  -1.769 -11.279  1.00  5.41           H  
ATOM     16  HG2 GLN A   1       7.093  -0.078 -12.012  1.00  5.63           H  
ATOM     17  HG3 GLN A   1       8.388   0.314 -13.144  1.00  5.61           H  
ATOM     18 HE21 GLN A   1       6.154  -0.983 -14.189  1.00  7.03           H  
ATOM     19 HE22 GLN A   1       6.536  -2.594 -14.561  1.00  7.88           H  
ATOM     20  N   ASN A   2      10.626   0.554  -9.013  1.00  2.99           N  
ATOM     21  CA  ASN A   2      11.713   0.476  -7.995  1.00  2.43           C  
ATOM     22  C   ASN A   2      11.594   1.635  -7.002  1.00  1.89           C  
ATOM     23  O   ASN A   2      12.548   2.001  -6.344  1.00  2.70           O  
ATOM     24  CB  ASN A   2      13.011   0.585  -8.796  1.00  3.11           C  
ATOM     25  CG  ASN A   2      13.004   1.884  -9.604  1.00  3.79           C  
ATOM     26  OD1 ASN A   2      12.826   1.863 -10.807  1.00  4.29           O  
ATOM     27  ND2 ASN A   2      13.189   3.020  -8.991  1.00  4.37           N  
ATOM     28  H   ASN A   2      10.665   1.231  -9.720  1.00  3.25           H  
ATOM     29  HA  ASN A   2      11.678  -0.469  -7.477  1.00  2.77           H  
ATOM     30  HB2 ASN A   2      13.853   0.587  -8.118  1.00  3.26           H  
ATOM     31  HB3 ASN A   2      13.091  -0.255  -9.468  1.00  3.57           H  
ATOM     32 HD21 ASN A   2      13.330   3.037  -8.022  1.00  4.38           H  
ATOM     33 HD22 ASN A   2      13.187   3.858  -9.500  1.00  5.06           H  
ATOM     34  N   GLU A   3      10.431   2.216  -6.888  1.00  1.28           N  
ATOM     35  CA  GLU A   3      10.255   3.350  -5.936  1.00  1.73           C  
ATOM     36  C   GLU A   3       8.842   3.334  -5.346  1.00  1.23           C  
ATOM     37  O   GLU A   3       7.882   3.002  -6.013  1.00  1.64           O  
ATOM     38  CB  GLU A   3      10.470   4.609  -6.778  1.00  2.79           C  
ATOM     39  CG  GLU A   3      11.941   5.025  -6.711  1.00  3.76           C  
ATOM     40  CD  GLU A   3      12.057   6.395  -6.038  1.00  4.70           C  
ATOM     41  OE1 GLU A   3      11.488   7.340  -6.560  1.00  5.28           O  
ATOM     42  OE2 GLU A   3      12.713   6.475  -5.012  1.00  5.16           O  
ATOM     43  H   GLU A   3       9.673   1.906  -7.426  1.00  1.45           H  
ATOM     44  HA  GLU A   3      10.993   3.301  -5.151  1.00  2.42           H  
ATOM     45  HB2 GLU A   3      10.199   4.405  -7.803  1.00  2.90           H  
ATOM     46  HB3 GLU A   3       9.854   5.408  -6.395  1.00  3.22           H  
ATOM     47  HG2 GLU A   3      12.496   4.294  -6.140  1.00  4.07           H  
ATOM     48  HG3 GLU A   3      12.345   5.083  -7.711  1.00  3.90           H  
ATOM     49  N   GLY A   4       8.707   3.695  -4.099  1.00  0.89           N  
ATOM     50  CA  GLY A   4       7.358   3.705  -3.465  1.00  1.00           C  
ATOM     51  C   GLY A   4       7.222   4.947  -2.588  1.00  0.95           C  
ATOM     52  O   GLY A   4       7.598   6.035  -2.976  1.00  1.08           O  
ATOM     53  H   GLY A   4       9.494   3.963  -3.579  1.00  1.19           H  
ATOM     54  HA2 GLY A   4       6.599   3.719  -4.234  1.00  1.26           H  
ATOM     55  HA3 GLY A   4       7.238   2.825  -2.855  1.00  1.34           H  
ATOM     56  N   HIS A   5       6.691   4.800  -1.405  1.00  0.85           N  
ATOM     57  CA  HIS A   5       6.543   5.984  -0.511  1.00  0.94           C  
ATOM     58  C   HIS A   5       6.397   5.520   0.933  1.00  0.91           C  
ATOM     59  O   HIS A   5       7.359   5.420   1.667  1.00  1.10           O  
ATOM     60  CB  HIS A   5       5.270   6.725  -0.966  1.00  0.99           C  
ATOM     61  CG  HIS A   5       4.355   5.810  -1.747  1.00  0.91           C  
ATOM     62  ND1 HIS A   5       3.216   5.242  -1.194  1.00  0.90           N  
ATOM     63  CD2 HIS A   5       4.401   5.364  -3.043  1.00  1.12           C  
ATOM     64  CE1 HIS A   5       2.632   4.494  -2.150  1.00  0.86           C  
ATOM     65  NE2 HIS A   5       3.315   4.539  -3.296  1.00  1.13           N  
ATOM     66  H   HIS A   5       6.392   3.913  -1.098  1.00  0.77           H  
ATOM     67  HA  HIS A   5       7.399   6.633  -0.609  1.00  1.10           H  
ATOM     68  HB2 HIS A   5       4.744   7.092  -0.098  1.00  1.07           H  
ATOM     69  HB3 HIS A   5       5.552   7.562  -1.589  1.00  1.12           H  
ATOM     70  HD1 HIS A   5       2.890   5.368  -0.278  1.00  1.12           H  
ATOM     71  HD2 HIS A   5       5.171   5.605  -3.753  1.00  1.39           H  
ATOM     72  HE1 HIS A   5       1.731   3.914  -2.005  1.00  0.81           H  
ATOM     73  N   GLU A   6       5.198   5.233   1.341  1.00  0.79           N  
ATOM     74  CA  GLU A   6       4.980   4.770   2.738  1.00  0.78           C  
ATOM     75  C   GLU A   6       3.638   4.050   2.848  1.00  0.67           C  
ATOM     76  O   GLU A   6       2.601   4.671   2.977  1.00  0.68           O  
ATOM     77  CB  GLU A   6       4.980   6.044   3.581  1.00  0.90           C  
ATOM     78  CG  GLU A   6       6.376   6.269   4.164  1.00  1.43           C  
ATOM     79  CD  GLU A   6       6.913   7.624   3.698  1.00  1.83           C  
ATOM     80  OE1 GLU A   6       6.178   8.593   3.790  1.00  2.27           O  
ATOM     81  OE2 GLU A   6       8.049   7.669   3.258  1.00  2.34           O  
ATOM     82  H   GLU A   6       4.440   5.319   0.724  1.00  0.82           H  
ATOM     83  HA  GLU A   6       5.783   4.121   3.050  1.00  0.80           H  
ATOM     84  HB2 GLU A   6       4.707   6.886   2.961  1.00  1.58           H  
ATOM     85  HB3 GLU A   6       4.268   5.944   4.386  1.00  1.40           H  
ATOM     86  HG2 GLU A   6       6.323   6.253   5.243  1.00  1.95           H  
ATOM     87  HG3 GLU A   6       7.038   5.486   3.824  1.00  2.11           H  
ATOM     88  N   CYS A   7       3.640   2.746   2.802  1.00  0.61           N  
ATOM     89  CA  CYS A   7       2.380   2.010   2.908  1.00  0.53           C  
ATOM     90  C   CYS A   7       2.019   1.825   4.368  1.00  0.54           C  
ATOM     91  O   CYS A   7       2.233   0.786   4.960  1.00  0.51           O  
ATOM     92  CB  CYS A   7       2.618   0.667   2.196  1.00  0.47           C  
ATOM     93  SG  CYS A   7       1.513  -0.626   2.817  1.00  0.39           S  
ATOM     94  H   CYS A   7       4.460   2.258   2.705  1.00  0.66           H  
ATOM     95  HA  CYS A   7       1.596   2.551   2.401  1.00  0.54           H  
ATOM     96  HB2 CYS A   7       2.429   0.797   1.171  1.00  0.50           H  
ATOM     97  HB3 CYS A   7       3.633   0.361   2.312  1.00  0.51           H  
ATOM     98  N   GLN A   8       1.390   2.804   4.933  1.00  0.62           N  
ATOM     99  CA  GLN A   8       0.915   2.640   6.314  1.00  0.67           C  
ATOM    100  C   GLN A   8      -0.426   1.919   6.189  1.00  0.59           C  
ATOM    101  O   GLN A   8      -1.231   1.892   7.099  1.00  0.65           O  
ATOM    102  CB  GLN A   8       0.736   4.057   6.864  1.00  0.79           C  
ATOM    103  CG  GLN A   8       1.638   4.251   8.085  1.00  1.45           C  
ATOM    104  CD  GLN A   8       3.060   3.797   7.750  1.00  2.38           C  
ATOM    105  OE1 GLN A   8       3.835   4.549   7.194  1.00  3.02           O  
ATOM    106  NE2 GLN A   8       3.438   2.588   8.067  1.00  2.93           N  
ATOM    107  H   GLN A   8       1.169   3.611   4.423  1.00  0.66           H  
ATOM    108  HA  GLN A   8       1.616   2.073   6.907  1.00  0.69           H  
ATOM    109  HB2 GLN A   8       1.002   4.774   6.101  1.00  1.30           H  
ATOM    110  HB3 GLN A   8      -0.294   4.203   7.153  1.00  1.40           H  
ATOM    111  HG2 GLN A   8       1.649   5.296   8.360  1.00  2.00           H  
ATOM    112  HG3 GLN A   8       1.259   3.666   8.909  1.00  1.83           H  
ATOM    113 HE21 GLN A   8       2.813   1.981   8.515  1.00  2.85           H  
ATOM    114 HE22 GLN A   8       4.347   2.289   7.858  1.00  3.64           H  
ATOM    115  N   CYS A   9      -0.666   1.346   5.022  1.00  0.49           N  
ATOM    116  CA  CYS A   9      -1.928   0.641   4.760  1.00  0.43           C  
ATOM    117  C   CYS A   9      -2.253  -0.381   5.833  1.00  0.44           C  
ATOM    118  O   CYS A   9      -1.451  -1.213   6.207  1.00  0.45           O  
ATOM    119  CB  CYS A   9      -1.681  -0.036   3.424  1.00  0.35           C  
ATOM    120  SG  CYS A   9      -1.308   1.219   2.157  1.00  0.42           S  
ATOM    121  H   CYS A   9      -0.006   1.390   4.292  1.00  0.48           H  
ATOM    122  HA  CYS A   9      -2.746   1.332   4.659  1.00  0.46           H  
ATOM    123  HB2 CYS A   9      -0.864  -0.733   3.512  1.00  0.32           H  
ATOM    124  HB3 CYS A   9      -2.559  -0.564   3.153  1.00  0.32           H  
ATOM    125  N   GLN A  10      -3.463  -0.332   6.281  1.00  0.47           N  
ATOM    126  CA  GLN A  10      -3.949  -1.299   7.290  1.00  0.52           C  
ATOM    127  C   GLN A  10      -5.041  -2.125   6.623  1.00  0.45           C  
ATOM    128  O   GLN A  10      -5.829  -2.788   7.269  1.00  0.49           O  
ATOM    129  CB  GLN A  10      -4.521  -0.452   8.429  1.00  0.65           C  
ATOM    130  CG  GLN A  10      -3.436   0.484   8.966  1.00  1.29           C  
ATOM    131  CD  GLN A  10      -4.072   1.536   9.876  1.00  1.58           C  
ATOM    132  OE1 GLN A  10      -5.127   2.058   9.576  1.00  1.68           O  
ATOM    133  NE2 GLN A  10      -3.470   1.872  10.984  1.00  2.25           N  
ATOM    134  H   GLN A  10      -4.079   0.333   5.911  1.00  0.48           H  
ATOM    135  HA  GLN A  10      -3.146  -1.927   7.644  1.00  0.55           H  
ATOM    136  HB2 GLN A  10      -5.351   0.133   8.060  1.00  0.77           H  
ATOM    137  HB3 GLN A  10      -4.861  -1.099   9.223  1.00  1.18           H  
ATOM    138  HG2 GLN A  10      -2.712  -0.090   9.528  1.00  1.74           H  
ATOM    139  HG3 GLN A  10      -2.943   0.976   8.141  1.00  1.65           H  
ATOM    140 HE21 GLN A  10      -2.618   1.451  11.226  1.00  2.68           H  
ATOM    141 HE22 GLN A  10      -3.870   2.544  11.575  1.00  2.50           H  
ATOM    142  N   CYS A  11      -5.088  -2.069   5.314  1.00  0.38           N  
ATOM    143  CA  CYS A  11      -6.106  -2.818   4.555  1.00  0.38           C  
ATOM    144  C   CYS A  11      -6.072  -4.303   4.926  1.00  0.40           C  
ATOM    145  O   CYS A  11      -5.585  -4.687   5.971  1.00  0.46           O  
ATOM    146  CB  CYS A  11      -5.688  -2.623   3.099  1.00  0.35           C  
ATOM    147  SG  CYS A  11      -5.471  -0.861   2.719  1.00  0.41           S  
ATOM    148  H   CYS A  11      -4.445  -1.520   4.819  1.00  0.37           H  
ATOM    149  HA  CYS A  11      -7.087  -2.404   4.716  1.00  0.44           H  
ATOM    150  HB2 CYS A  11      -4.762  -3.142   2.918  1.00  0.30           H  
ATOM    151  HB3 CYS A  11      -6.440  -3.024   2.473  1.00  0.42           H  
ATOM    152  N   GLY A  12      -6.575  -5.142   4.066  1.00  0.41           N  
ATOM    153  CA  GLY A  12      -6.566  -6.603   4.350  1.00  0.47           C  
ATOM    154  C   GLY A  12      -5.382  -7.235   3.625  1.00  0.46           C  
ATOM    155  O   GLY A  12      -4.875  -8.267   4.017  1.00  0.53           O  
ATOM    156  H   GLY A  12      -6.949  -4.811   3.226  1.00  0.42           H  
ATOM    157  HA2 GLY A  12      -6.471  -6.764   5.415  1.00  0.49           H  
ATOM    158  HA3 GLY A  12      -7.483  -7.048   3.995  1.00  0.55           H  
ATOM    159  N   SER A  13      -4.931  -6.612   2.570  1.00  0.41           N  
ATOM    160  CA  SER A  13      -3.771  -7.164   1.820  1.00  0.42           C  
ATOM    161  C   SER A  13      -2.508  -6.375   2.158  1.00  0.35           C  
ATOM    162  O   SER A  13      -1.432  -6.660   1.673  1.00  0.36           O  
ATOM    163  CB  SER A  13      -4.135  -7.009   0.344  1.00  0.48           C  
ATOM    164  OG  SER A  13      -4.471  -8.282  -0.193  1.00  1.21           O  
ATOM    165  H   SER A  13      -5.352  -5.776   2.278  1.00  0.41           H  
ATOM    166  HA  SER A  13      -3.635  -8.199   2.063  1.00  0.46           H  
ATOM    167  HB2 SER A  13      -4.981  -6.349   0.247  1.00  1.09           H  
ATOM    168  HB3 SER A  13      -3.293  -6.591  -0.191  1.00  0.94           H  
ATOM    169  HG  SER A  13      -5.387  -8.251  -0.479  1.00  1.61           H  
ATOM    170  N   CYS A  14      -2.636  -5.390   2.997  1.00  0.30           N  
ATOM    171  CA  CYS A  14      -1.470  -4.580   3.391  1.00  0.28           C  
ATOM    172  C   CYS A  14      -1.034  -4.978   4.784  1.00  0.32           C  
ATOM    173  O   CYS A  14       0.132  -4.996   5.126  1.00  0.36           O  
ATOM    174  CB  CYS A  14      -1.997  -3.162   3.380  1.00  0.25           C  
ATOM    175  SG  CYS A  14      -1.773  -2.455   1.735  1.00  0.28           S  
ATOM    176  H   CYS A  14      -3.505  -5.183   3.378  1.00  0.32           H  
ATOM    177  HA  CYS A  14      -0.680  -4.690   2.700  1.00  0.29           H  
ATOM    178  HB2 CYS A  14      -3.043  -3.162   3.630  1.00  0.26           H  
ATOM    179  HB3 CYS A  14      -1.467  -2.590   4.102  1.00  0.28           H  
ATOM    180  N   LYS A  15      -1.991  -5.304   5.573  1.00  0.35           N  
ATOM    181  CA  LYS A  15      -1.721  -5.730   6.975  1.00  0.43           C  
ATOM    182  C   LYS A  15      -1.136  -7.144   6.983  1.00  0.45           C  
ATOM    183  O   LYS A  15      -0.464  -7.545   7.912  1.00  0.52           O  
ATOM    184  CB  LYS A  15      -3.086  -5.711   7.664  1.00  0.51           C  
ATOM    185  CG  LYS A  15      -3.101  -4.623   8.739  1.00  1.76           C  
ATOM    186  CD  LYS A  15      -3.624  -5.211  10.051  1.00  2.17           C  
ATOM    187  CE  LYS A  15      -4.879  -4.452  10.486  1.00  2.71           C  
ATOM    188  NZ  LYS A  15      -5.248  -5.044  11.802  1.00  3.16           N  
ATOM    189  H   LYS A  15      -2.903  -5.272   5.228  1.00  0.34           H  
ATOM    190  HA  LYS A  15      -1.051  -5.038   7.459  1.00  0.46           H  
ATOM    191  HB2 LYS A  15      -3.855  -5.508   6.933  1.00  0.96           H  
ATOM    192  HB3 LYS A  15      -3.270  -6.670   8.124  1.00  1.02           H  
ATOM    193  HG2 LYS A  15      -2.098  -4.248   8.885  1.00  2.31           H  
ATOM    194  HG3 LYS A  15      -3.746  -3.816   8.425  1.00  2.31           H  
ATOM    195  HD2 LYS A  15      -3.865  -6.254   9.906  1.00  2.57           H  
ATOM    196  HD3 LYS A  15      -2.866  -5.118  10.814  1.00  2.44           H  
ATOM    197  HE2 LYS A  15      -4.662  -3.397  10.593  1.00  3.14           H  
ATOM    198  HE3 LYS A  15      -5.677  -4.603   9.776  1.00  2.98           H  
ATOM    199  HZ1 LYS A  15      -4.389  -5.365  12.292  1.00  3.38           H  
ATOM    200  HZ2 LYS A  15      -5.727  -4.328  12.383  1.00  3.29           H  
ATOM    201  HZ3 LYS A  15      -5.885  -5.853  11.651  1.00  3.63           H  
ATOM    202  N   ASN A  16      -1.388  -7.901   5.950  1.00  0.50           N  
ATOM    203  CA  ASN A  16      -0.847  -9.289   5.890  1.00  0.57           C  
ATOM    204  C   ASN A  16       0.470  -9.304   5.111  1.00  0.52           C  
ATOM    205  O   ASN A  16       1.483  -9.773   5.593  1.00  0.71           O  
ATOM    206  CB  ASN A  16      -1.915 -10.098   5.153  1.00  0.65           C  
ATOM    207  CG  ASN A  16      -2.530 -11.124   6.105  1.00  1.23           C  
ATOM    208  OD1 ASN A  16      -1.824 -11.803   6.824  1.00  2.03           O  
ATOM    209  ND2 ASN A  16      -3.826 -11.268   6.141  1.00  1.79           N  
ATOM    210  H   ASN A  16      -1.931  -7.556   5.211  1.00  0.56           H  
ATOM    211  HA  ASN A  16      -0.705  -9.683   6.884  1.00  0.64           H  
ATOM    212  HB2 ASN A  16      -2.687  -9.431   4.794  1.00  1.05           H  
ATOM    213  HB3 ASN A  16      -1.465 -10.610   4.316  1.00  1.20           H  
ATOM    214 HD21 ASN A  16      -4.396 -10.720   5.562  1.00  2.00           H  
ATOM    215 HD22 ASN A  16      -4.230 -11.923   6.748  1.00  2.40           H  
ATOM    216  N   ASN A  17       0.465  -8.792   3.911  1.00  0.48           N  
ATOM    217  CA  ASN A  17       1.716  -8.772   3.102  1.00  0.47           C  
ATOM    218  C   ASN A  17       2.494  -7.482   3.368  1.00  0.43           C  
ATOM    219  O   ASN A  17       2.283  -6.474   2.721  1.00  0.43           O  
ATOM    220  CB  ASN A  17       1.250  -8.826   1.647  1.00  0.55           C  
ATOM    221  CG  ASN A  17       1.775 -10.104   0.990  1.00  0.88           C  
ATOM    222  OD1 ASN A  17       2.233 -11.004   1.665  1.00  1.49           O  
ATOM    223  ND2 ASN A  17       1.729 -10.221  -0.309  1.00  1.51           N  
ATOM    224  H   ASN A  17      -0.363  -8.417   3.543  1.00  0.61           H  
ATOM    225  HA  ASN A  17       2.325  -9.634   3.327  1.00  0.53           H  
ATOM    226  HB2 ASN A  17       0.170  -8.822   1.615  1.00  0.64           H  
ATOM    227  HB3 ASN A  17       1.630  -7.967   1.115  1.00  0.67           H  
ATOM    228 HD21 ASN A  17       1.361  -9.495  -0.854  1.00  2.13           H  
ATOM    229 HD22 ASN A  17       2.064 -11.035  -0.740  1.00  1.72           H  
ATOM    230  N   GLU A  18       3.393  -7.504   4.312  1.00  0.47           N  
ATOM    231  CA  GLU A  18       4.183  -6.279   4.616  1.00  0.52           C  
ATOM    232  C   GLU A  18       5.404  -6.207   3.699  1.00  0.55           C  
ATOM    233  O   GLU A  18       6.271  -5.372   3.865  1.00  0.62           O  
ATOM    234  CB  GLU A  18       4.610  -6.428   6.077  1.00  0.61           C  
ATOM    235  CG  GLU A  18       3.561  -5.783   6.985  1.00  1.50           C  
ATOM    236  CD  GLU A  18       3.967  -5.968   8.449  1.00  1.76           C  
ATOM    237  OE1 GLU A  18       3.935  -7.095   8.914  1.00  1.92           O  
ATOM    238  OE2 GLU A  18       4.304  -4.979   9.079  1.00  2.47           O  
ATOM    239  H   GLU A  18       3.550  -8.325   4.819  1.00  0.51           H  
ATOM    240  HA  GLU A  18       3.573  -5.400   4.497  1.00  0.52           H  
ATOM    241  HB2 GLU A  18       4.702  -7.477   6.320  1.00  1.09           H  
ATOM    242  HB3 GLU A  18       5.561  -5.940   6.226  1.00  1.31           H  
ATOM    243  HG2 GLU A  18       3.490  -4.728   6.761  1.00  2.14           H  
ATOM    244  HG3 GLU A  18       2.603  -6.251   6.818  1.00  2.16           H  
ATOM    245  N   GLN A  19       5.471  -7.071   2.724  1.00  0.54           N  
ATOM    246  CA  GLN A  19       6.631  -7.045   1.789  1.00  0.62           C  
ATOM    247  C   GLN A  19       6.498  -5.865   0.831  1.00  0.58           C  
ATOM    248  O   GLN A  19       7.355  -5.613   0.007  1.00  0.65           O  
ATOM    249  CB  GLN A  19       6.569  -8.371   1.031  1.00  0.70           C  
ATOM    250  CG  GLN A  19       7.443  -9.407   1.740  1.00  1.12           C  
ATOM    251  CD  GLN A  19       7.294 -10.763   1.046  1.00  1.87           C  
ATOM    252  OE1 GLN A  19       6.869 -11.725   1.654  1.00  2.64           O  
ATOM    253  NE2 GLN A  19       7.627 -10.880  -0.210  1.00  2.40           N  
ATOM    254  H   GLN A  19       4.756  -7.729   2.604  1.00  0.52           H  
ATOM    255  HA  GLN A  19       7.547  -6.972   2.339  1.00  0.69           H  
ATOM    256  HB2 GLN A  19       5.548  -8.721   1.001  1.00  0.63           H  
ATOM    257  HB3 GLN A  19       6.931  -8.227   0.024  1.00  0.89           H  
ATOM    258  HG2 GLN A  19       8.477  -9.094   1.701  1.00  1.43           H  
ATOM    259  HG3 GLN A  19       7.132  -9.496   2.770  1.00  1.63           H  
ATOM    260 HE21 GLN A  19       7.970 -10.103  -0.700  1.00  2.46           H  
ATOM    261 HE22 GLN A  19       7.534 -11.743  -0.663  1.00  3.12           H  
ATOM    262  N   CYS A  20       5.428  -5.139   0.944  1.00  0.51           N  
ATOM    263  CA  CYS A  20       5.214  -3.967   0.062  1.00  0.54           C  
ATOM    264  C   CYS A  20       5.086  -2.700   0.908  1.00  0.48           C  
ATOM    265  O   CYS A  20       4.615  -1.679   0.447  1.00  0.50           O  
ATOM    266  CB  CYS A  20       3.902  -4.260  -0.657  1.00  0.58           C  
ATOM    267  SG  CYS A  20       2.559  -4.367   0.551  1.00  0.48           S  
ATOM    268  H   CYS A  20       4.761  -5.365   1.617  1.00  0.47           H  
ATOM    269  HA  CYS A  20       6.017  -3.873  -0.652  1.00  0.62           H  
ATOM    270  HB2 CYS A  20       3.695  -3.468  -1.351  1.00  0.63           H  
ATOM    271  HB3 CYS A  20       3.982  -5.195  -1.191  1.00  0.69           H  
ATOM    272  N   GLN A  21       5.497  -2.759   2.147  1.00  0.49           N  
ATOM    273  CA  GLN A  21       5.391  -1.557   3.022  1.00  0.53           C  
ATOM    274  C   GLN A  21       6.473  -0.538   2.664  1.00  0.62           C  
ATOM    275  O   GLN A  21       6.580   0.512   3.266  1.00  0.71           O  
ATOM    276  CB  GLN A  21       5.588  -2.078   4.446  1.00  0.60           C  
ATOM    277  CG  GLN A  21       4.459  -3.048   4.796  1.00  1.14           C  
ATOM    278  CD  GLN A  21       3.190  -2.259   5.122  1.00  1.88           C  
ATOM    279  OE1 GLN A  21       3.248  -1.228   5.763  1.00  2.66           O  
ATOM    280  NE2 GLN A  21       2.036  -2.704   4.706  1.00  2.36           N  
ATOM    281  H   GLN A  21       5.870  -3.593   2.501  1.00  0.51           H  
ATOM    282  HA  GLN A  21       4.418  -1.116   2.921  1.00  0.51           H  
ATOM    283  HB2 GLN A  21       6.538  -2.589   4.515  1.00  1.29           H  
ATOM    284  HB3 GLN A  21       5.574  -1.249   5.138  1.00  1.33           H  
ATOM    285  HG2 GLN A  21       4.272  -3.700   3.954  1.00  1.71           H  
ATOM    286  HG3 GLN A  21       4.744  -3.639   5.653  1.00  1.78           H  
ATOM    287 HE21 GLN A  21       1.988  -3.535   4.190  1.00  2.40           H  
ATOM    288 HE22 GLN A  21       1.216  -2.206   4.910  1.00  3.04           H  
ATOM    289  N   LYS A  22       7.267  -0.839   1.681  1.00  0.66           N  
ATOM    290  CA  LYS A  22       8.339   0.107   1.262  1.00  0.79           C  
ATOM    291  C   LYS A  22       8.252   0.354  -0.244  1.00  0.83           C  
ATOM    292  O   LYS A  22       9.093   1.007  -0.830  1.00  0.94           O  
ATOM    293  CB  LYS A  22       9.655  -0.590   1.617  1.00  0.90           C  
ATOM    294  CG  LYS A  22       9.730  -0.809   3.129  1.00  1.58           C  
ATOM    295  CD  LYS A  22      11.162  -1.181   3.521  1.00  2.16           C  
ATOM    296  CE  LYS A  22      11.164  -1.808   4.918  1.00  2.83           C  
ATOM    297  NZ  LYS A  22      12.581  -1.738   5.372  1.00  3.41           N  
ATOM    298  H   LYS A  22       7.151  -1.686   1.209  1.00  0.64           H  
ATOM    299  HA  LYS A  22       8.252   1.034   1.799  1.00  0.82           H  
ATOM    300  HB2 LYS A  22       9.703  -1.544   1.112  1.00  1.42           H  
ATOM    301  HB3 LYS A  22      10.484   0.026   1.303  1.00  1.34           H  
ATOM    302  HG2 LYS A  22       9.441   0.099   3.639  1.00  2.02           H  
ATOM    303  HG3 LYS A  22       9.063  -1.609   3.411  1.00  2.06           H  
ATOM    304  HD2 LYS A  22      11.558  -1.890   2.807  1.00  2.53           H  
ATOM    305  HD3 LYS A  22      11.777  -0.294   3.526  1.00  2.42           H  
ATOM    306  HE2 LYS A  22      10.525  -1.242   5.582  1.00  3.17           H  
ATOM    307  HE3 LYS A  22      10.841  -2.836   4.869  1.00  3.18           H  
ATOM    308  HZ1 LYS A  22      13.021  -0.871   5.002  1.00  3.63           H  
ATOM    309  HZ2 LYS A  22      12.612  -1.728   6.411  1.00  3.99           H  
ATOM    310  HZ3 LYS A  22      13.099  -2.568   5.020  1.00  3.51           H  
ATOM    311  N   SER A  23       7.237  -0.167  -0.872  1.00  0.77           N  
ATOM    312  CA  SER A  23       7.083   0.029  -2.340  1.00  0.88           C  
ATOM    313  C   SER A  23       5.633  -0.229  -2.760  1.00  0.82           C  
ATOM    314  O   SER A  23       5.374  -0.839  -3.778  1.00  0.91           O  
ATOM    315  CB  SER A  23       8.014  -1.001  -2.976  1.00  0.96           C  
ATOM    316  OG  SER A  23       9.342  -0.777  -2.523  1.00  1.52           O  
ATOM    317  H   SER A  23       6.574  -0.687  -0.376  1.00  0.69           H  
ATOM    318  HA  SER A  23       7.387   1.022  -2.622  1.00  0.96           H  
ATOM    319  HB2 SER A  23       7.705  -1.993  -2.692  1.00  1.34           H  
ATOM    320  HB3 SER A  23       7.969  -0.908  -4.054  1.00  1.49           H  
ATOM    321  HG  SER A  23       9.882  -0.554  -3.284  1.00  1.89           H  
ATOM    322  N   CYS A  24       4.682   0.214  -1.980  1.00  0.71           N  
ATOM    323  CA  CYS A  24       3.267  -0.026  -2.332  1.00  0.68           C  
ATOM    324  C   CYS A  24       2.869   1.000  -3.398  1.00  0.82           C  
ATOM    325  O   CYS A  24       3.096   2.178  -3.242  1.00  0.94           O  
ATOM    326  CB  CYS A  24       2.546   0.178  -0.993  1.00  0.54           C  
ATOM    327  SG  CYS A  24       1.799   1.817  -0.834  1.00  0.58           S  
ATOM    328  H   CYS A  24       4.896   0.687  -1.154  1.00  0.68           H  
ATOM    329  HA  CYS A  24       3.124  -1.032  -2.692  1.00  0.71           H  
ATOM    330  HB2 CYS A  24       1.807  -0.552  -0.859  1.00  0.52           H  
ATOM    331  HB3 CYS A  24       3.278   0.060  -0.217  1.00  0.51           H  
ATOM    332  N   SER A  25       2.324   0.561  -4.491  1.00  0.86           N  
ATOM    333  CA  SER A  25       1.966   1.520  -5.581  1.00  1.00           C  
ATOM    334  C   SER A  25       0.591   2.153  -5.355  1.00  0.91           C  
ATOM    335  O   SER A  25      -0.296   2.035  -6.178  1.00  0.98           O  
ATOM    336  CB  SER A  25       1.958   0.676  -6.855  1.00  1.16           C  
ATOM    337  OG  SER A  25       3.293   0.498  -7.308  1.00  1.84           O  
ATOM    338  H   SER A  25       2.178  -0.398  -4.609  1.00  0.85           H  
ATOM    339  HA  SER A  25       2.721   2.289  -5.660  1.00  1.09           H  
ATOM    340  HB2 SER A  25       1.522  -0.287  -6.648  1.00  1.63           H  
ATOM    341  HB3 SER A  25       1.372   1.179  -7.613  1.00  1.27           H  
ATOM    342  HG  SER A  25       3.495  -0.440  -7.272  1.00  2.28           H  
ATOM    343  N   CYS A  26       0.405   2.830  -4.258  1.00  0.79           N  
ATOM    344  CA  CYS A  26      -0.909   3.473  -3.999  1.00  0.74           C  
ATOM    345  C   CYS A  26      -0.742   4.985  -3.824  1.00  0.69           C  
ATOM    346  O   CYS A  26       0.285   5.450  -3.369  1.00  0.80           O  
ATOM    347  CB  CYS A  26      -1.389   2.839  -2.705  1.00  0.80           C  
ATOM    348  SG  CYS A  26      -1.421   1.044  -2.901  1.00  0.96           S  
ATOM    349  H   CYS A  26       1.126   2.916  -3.605  1.00  0.78           H  
ATOM    350  HA  CYS A  26      -1.602   3.256  -4.796  1.00  0.83           H  
ATOM    351  HB2 CYS A  26      -0.716   3.103  -1.902  1.00  0.75           H  
ATOM    352  HB3 CYS A  26      -2.374   3.195  -2.479  1.00  0.95           H  
ATOM    353  N   PRO A  27      -1.770   5.702  -4.189  1.00  0.67           N  
ATOM    354  CA  PRO A  27      -1.756   7.175  -4.070  1.00  0.79           C  
ATOM    355  C   PRO A  27      -2.116   7.582  -2.640  1.00  0.82           C  
ATOM    356  O   PRO A  27      -2.210   6.752  -1.758  1.00  0.74           O  
ATOM    357  CB  PRO A  27      -2.839   7.619  -5.047  1.00  0.91           C  
ATOM    358  CG  PRO A  27      -3.775   6.454  -5.167  1.00  0.84           C  
ATOM    359  CD  PRO A  27      -3.032   5.207  -4.744  1.00  0.71           C  
ATOM    360  HA  PRO A  27      -0.800   7.580  -4.359  1.00  0.89           H  
ATOM    361  HB2 PRO A  27      -3.360   8.483  -4.658  1.00  1.01           H  
ATOM    362  HB3 PRO A  27      -2.405   7.844  -6.009  1.00  1.02           H  
ATOM    363  HG2 PRO A  27      -4.632   6.607  -4.526  1.00  0.82           H  
ATOM    364  HG3 PRO A  27      -4.100   6.350  -6.192  1.00  1.00           H  
ATOM    365  HD2 PRO A  27      -3.595   4.673  -3.990  1.00  0.65           H  
ATOM    366  HD3 PRO A  27      -2.841   4.573  -5.595  1.00  0.81           H  
ATOM    367  N   THR A  28      -2.326   8.846  -2.399  1.00  1.01           N  
ATOM    368  CA  THR A  28      -2.687   9.278  -1.018  1.00  1.14           C  
ATOM    369  C   THR A  28      -4.199   9.258  -0.845  1.00  1.14           C  
ATOM    370  O   THR A  28      -4.795  10.148  -0.273  1.00  1.33           O  
ATOM    371  CB  THR A  28      -2.129  10.694  -0.865  1.00  1.39           C  
ATOM    372  OG1 THR A  28      -2.505  11.215   0.402  1.00  1.59           O  
ATOM    373  CG2 THR A  28      -2.689  11.588  -1.973  1.00  1.50           C  
ATOM    374  H   THR A  28      -2.252   9.505  -3.120  1.00  1.09           H  
ATOM    375  HA  THR A  28      -2.238   8.614  -0.297  1.00  1.12           H  
ATOM    376  HB  THR A  28      -1.053  10.668  -0.939  1.00  1.39           H  
ATOM    377  HG1 THR A  28      -1.735  11.637   0.791  1.00  1.63           H  
ATOM    378 HG21 THR A  28      -3.358  11.014  -2.596  1.00  1.90           H  
ATOM    379 HG22 THR A  28      -3.227  12.414  -1.532  1.00  2.04           H  
ATOM    380 HG23 THR A  28      -1.876  11.968  -2.574  1.00  1.51           H  
ATOM    381  N   GLY A  29      -4.805   8.218  -1.319  1.00  0.95           N  
ATOM    382  CA  GLY A  29      -6.273   8.060  -1.185  1.00  0.99           C  
ATOM    383  C   GLY A  29      -6.541   6.600  -0.835  1.00  0.80           C  
ATOM    384  O   GLY A  29      -7.641   6.102  -0.975  1.00  0.82           O  
ATOM    385  H   GLY A  29      -4.279   7.513  -1.750  1.00  0.81           H  
ATOM    386  HA2 GLY A  29      -6.641   8.704  -0.398  1.00  1.14           H  
ATOM    387  HA3 GLY A  29      -6.757   8.302  -2.118  1.00  1.04           H  
ATOM    388  N   CYS A  30      -5.524   5.909  -0.389  1.00  0.69           N  
ATOM    389  CA  CYS A  30      -5.690   4.469  -0.036  1.00  0.54           C  
ATOM    390  C   CYS A  30      -6.158   4.321   1.409  1.00  0.69           C  
ATOM    391  O   CYS A  30      -5.532   3.662   2.216  1.00  0.74           O  
ATOM    392  CB  CYS A  30      -4.304   3.871  -0.219  1.00  0.47           C  
ATOM    393  SG  CYS A  30      -4.444   2.092  -0.517  1.00  0.34           S  
ATOM    394  H   CYS A  30      -4.638   6.340  -0.293  1.00  0.74           H  
ATOM    395  HA  CYS A  30      -6.387   3.995  -0.709  1.00  0.48           H  
ATOM    396  HB2 CYS A  30      -3.831   4.342  -1.061  1.00  0.48           H  
ATOM    397  HB3 CYS A  30      -3.715   4.044   0.669  1.00  0.61           H  
ATOM    398  N   ASN A  31      -7.258   4.927   1.735  1.00  0.84           N  
ATOM    399  CA  ASN A  31      -7.785   4.828   3.126  1.00  1.03           C  
ATOM    400  C   ASN A  31      -8.903   3.782   3.195  1.00  0.95           C  
ATOM    401  O   ASN A  31      -9.396   3.456   4.257  1.00  1.08           O  
ATOM    402  CB  ASN A  31      -8.330   6.220   3.446  1.00  1.30           C  
ATOM    403  CG  ASN A  31      -7.721   6.717   4.758  1.00  1.46           C  
ATOM    404  OD1 ASN A  31      -7.847   6.074   5.782  1.00  1.93           O  
ATOM    405  ND2 ASN A  31      -7.060   7.842   4.772  1.00  2.15           N  
ATOM    406  H   ASN A  31      -7.738   5.448   1.060  1.00  0.86           H  
ATOM    407  HA  ASN A  31      -6.992   4.576   3.812  1.00  1.11           H  
ATOM    408  HB2 ASN A  31      -8.071   6.899   2.647  1.00  1.53           H  
ATOM    409  HB3 ASN A  31      -9.404   6.172   3.546  1.00  1.89           H  
ATOM    410 HD21 ASN A  31      -6.957   8.360   3.947  1.00  2.58           H  
ATOM    411 HD22 ASN A  31      -6.666   8.169   5.608  1.00  2.58           H  
ATOM    412  N   SER A  32      -9.305   3.255   2.071  1.00  0.83           N  
ATOM    413  CA  SER A  32     -10.390   2.230   2.071  1.00  0.86           C  
ATOM    414  C   SER A  32      -9.797   0.834   1.861  1.00  0.58           C  
ATOM    415  O   SER A  32      -8.698   0.686   1.364  1.00  0.62           O  
ATOM    416  CB  SER A  32     -11.292   2.609   0.898  1.00  1.18           C  
ATOM    417  OG  SER A  32     -11.865   3.888   1.140  1.00  1.78           O  
ATOM    418  H   SER A  32      -8.893   3.532   1.226  1.00  0.80           H  
ATOM    419  HA  SER A  32     -10.947   2.270   2.994  1.00  1.02           H  
ATOM    420  HB2 SER A  32     -10.712   2.647  -0.008  1.00  1.45           H  
ATOM    421  HB3 SER A  32     -12.074   1.868   0.792  1.00  1.56           H  
ATOM    422  HG  SER A  32     -12.819   3.786   1.162  1.00  2.06           H  
ATOM    423  N   ASP A  33     -10.514  -0.190   2.236  1.00  0.79           N  
ATOM    424  CA  ASP A  33      -9.986  -1.574   2.057  1.00  0.69           C  
ATOM    425  C   ASP A  33     -10.473  -2.160   0.731  1.00  0.95           C  
ATOM    426  O   ASP A  33     -10.247  -3.315   0.431  1.00  1.52           O  
ATOM    427  CB  ASP A  33     -10.543  -2.371   3.237  1.00  0.74           C  
ATOM    428  CG  ASP A  33      -9.774  -2.007   4.509  1.00  1.41           C  
ATOM    429  OD1 ASP A  33      -8.948  -1.112   4.442  1.00  2.22           O  
ATOM    430  OD2 ASP A  33     -10.026  -2.629   5.527  1.00  2.11           O  
ATOM    431  H   ASP A  33     -11.398  -0.050   2.636  1.00  1.18           H  
ATOM    432  HA  ASP A  33      -8.909  -1.570   2.088  1.00  0.59           H  
ATOM    433  HB2 ASP A  33     -11.589  -2.135   3.368  1.00  1.36           H  
ATOM    434  HB3 ASP A  33     -10.433  -3.427   3.042  1.00  1.31           H  
ATOM    435  N   ASP A  34     -11.127  -1.368  -0.068  1.00  0.89           N  
ATOM    436  CA  ASP A  34     -11.615  -1.875  -1.384  1.00  1.09           C  
ATOM    437  C   ASP A  34     -11.288  -0.865  -2.473  1.00  0.83           C  
ATOM    438  O   ASP A  34     -12.051  -0.626  -3.388  1.00  1.28           O  
ATOM    439  CB  ASP A  34     -13.124  -2.057  -1.227  1.00  1.86           C  
ATOM    440  CG  ASP A  34     -13.482  -3.531  -1.426  1.00  2.61           C  
ATOM    441  OD1 ASP A  34     -12.689  -4.237  -2.025  1.00  3.33           O  
ATOM    442  OD2 ASP A  34     -14.544  -3.928  -0.975  1.00  3.07           O  
ATOM    443  H   ASP A  34     -11.286  -0.438   0.191  1.00  1.06           H  
ATOM    444  HA  ASP A  34     -11.142  -2.813  -1.611  1.00  1.34           H  
ATOM    445  HB2 ASP A  34     -13.424  -1.742  -0.238  1.00  2.23           H  
ATOM    446  HB3 ASP A  34     -13.638  -1.461  -1.967  1.00  2.34           H  
ATOM    447  N   LYS A  35     -10.132  -0.301  -2.373  1.00  0.87           N  
ATOM    448  CA  LYS A  35      -9.661   0.685  -3.378  1.00  1.08           C  
ATOM    449  C   LYS A  35      -8.153   0.769  -3.255  1.00  1.02           C  
ATOM    450  O   LYS A  35      -7.542   1.810  -3.389  1.00  1.44           O  
ATOM    451  CB  LYS A  35     -10.328   2.011  -3.009  1.00  1.60           C  
ATOM    452  CG  LYS A  35     -10.997   2.611  -4.247  1.00  1.68           C  
ATOM    453  CD  LYS A  35     -11.535   4.004  -3.912  1.00  2.43           C  
ATOM    454  CE  LYS A  35     -12.244   4.588  -5.137  1.00  3.05           C  
ATOM    455  NZ  LYS A  35     -13.574   5.033  -4.636  1.00  3.41           N  
ATOM    456  H   LYS A  35      -9.547  -0.548  -1.627  1.00  1.24           H  
ATOM    457  HA  LYS A  35      -9.938   0.372  -4.366  1.00  1.17           H  
ATOM    458  HB2 LYS A  35     -11.072   1.839  -2.245  1.00  1.79           H  
ATOM    459  HB3 LYS A  35      -9.583   2.698  -2.637  1.00  2.09           H  
ATOM    460  HG2 LYS A  35     -10.274   2.686  -5.046  1.00  1.84           H  
ATOM    461  HG3 LYS A  35     -11.814   1.977  -4.558  1.00  1.59           H  
ATOM    462  HD2 LYS A  35     -12.234   3.932  -3.091  1.00  2.66           H  
ATOM    463  HD3 LYS A  35     -10.716   4.649  -3.632  1.00  2.74           H  
ATOM    464  HE2 LYS A  35     -11.686   5.428  -5.528  1.00  3.43           H  
ATOM    465  HE3 LYS A  35     -12.370   3.831  -5.895  1.00  3.26           H  
ATOM    466  HZ1 LYS A  35     -13.451   5.556  -3.744  1.00  3.11           H  
ATOM    467  HZ2 LYS A  35     -14.022   5.651  -5.341  1.00  3.80           H  
ATOM    468  HZ3 LYS A  35     -14.179   4.204  -4.471  1.00  3.95           H  
ATOM    469  N   CYS A  36      -7.571  -0.348  -2.964  1.00  0.64           N  
ATOM    470  CA  CYS A  36      -6.099  -0.420  -2.775  1.00  0.55           C  
ATOM    471  C   CYS A  36      -5.424  -1.150  -3.941  1.00  0.59           C  
ATOM    472  O   CYS A  36      -5.378  -2.363  -3.969  1.00  0.60           O  
ATOM    473  CB  CYS A  36      -5.954  -1.215  -1.481  1.00  0.46           C  
ATOM    474  SG  CYS A  36      -4.207  -1.395  -1.051  1.00  0.42           S  
ATOM    475  H   CYS A  36      -8.121  -1.153  -2.843  1.00  0.65           H  
ATOM    476  HA  CYS A  36      -5.683   0.566  -2.649  1.00  0.58           H  
ATOM    477  HB2 CYS A  36      -6.470  -0.698  -0.689  1.00  0.48           H  
ATOM    478  HB3 CYS A  36      -6.394  -2.193  -1.611  1.00  0.57           H  
ATOM    479  N   PRO A  37      -4.908  -0.376  -4.861  1.00  0.67           N  
ATOM    480  CA  PRO A  37      -4.205  -0.944  -6.033  1.00  0.78           C  
ATOM    481  C   PRO A  37      -2.751  -1.257  -5.660  1.00  0.78           C  
ATOM    482  O   PRO A  37      -1.824  -0.863  -6.340  1.00  0.88           O  
ATOM    483  CB  PRO A  37      -4.266   0.181  -7.060  1.00  0.92           C  
ATOM    484  CG  PRO A  37      -4.402   1.446  -6.265  1.00  0.88           C  
ATOM    485  CD  PRO A  37      -4.940   1.088  -4.897  1.00  0.70           C  
ATOM    486  HA  PRO A  37      -4.711  -1.820  -6.403  1.00  0.81           H  
ATOM    487  HB2 PRO A  37      -3.357   0.200  -7.647  1.00  1.00           H  
ATOM    488  HB3 PRO A  37      -5.124   0.056  -7.702  1.00  0.99           H  
ATOM    489  HG2 PRO A  37      -3.435   1.920  -6.167  1.00  0.90           H  
ATOM    490  HG3 PRO A  37      -5.089   2.116  -6.758  1.00  0.98           H  
ATOM    491  HD2 PRO A  37      -4.306   1.501  -4.124  1.00  0.63           H  
ATOM    492  HD3 PRO A  37      -5.953   1.440  -4.786  1.00  0.72           H  
ATOM    493  N   CYS A  38      -2.550  -1.949  -4.572  1.00  0.70           N  
ATOM    494  CA  CYS A  38      -1.170  -2.280  -4.126  1.00  0.74           C  
ATOM    495  C   CYS A  38      -0.633  -3.487  -4.890  1.00  0.98           C  
ATOM    496  O   CYS A  38      -1.145  -3.867  -5.924  1.00  1.52           O  
ATOM    497  CB  CYS A  38      -1.340  -2.622  -2.651  1.00  0.56           C  
ATOM    498  SG  CYS A  38       0.142  -2.165  -1.721  1.00  0.54           S  
ATOM    499  H   CYS A  38      -3.312  -2.244  -4.034  1.00  0.64           H  
ATOM    500  HA  CYS A  38      -0.511  -1.436  -4.236  1.00  0.79           H  
ATOM    501  HB2 CYS A  38      -2.179  -2.081  -2.261  1.00  0.47           H  
ATOM    502  HB3 CYS A  38      -1.520  -3.680  -2.548  1.00  0.67           H  
ATOM    503  N   GLY A  39       0.397  -4.090  -4.376  1.00  1.25           N  
ATOM    504  CA  GLY A  39       0.985  -5.279  -5.052  1.00  1.52           C  
ATOM    505  C   GLY A  39      -0.055  -6.400  -5.106  1.00  1.28           C  
ATOM    506  O   GLY A  39      -0.014  -7.257  -5.966  1.00  1.21           O  
ATOM    507  H   GLY A  39       0.782  -3.757  -3.540  1.00  1.63           H  
ATOM    508  HA2 GLY A  39       1.283  -5.012  -6.056  1.00  1.65           H  
ATOM    509  HA3 GLY A  39       1.847  -5.619  -4.498  1.00  2.12           H  
ATOM    510  N   ASN A  40      -0.989  -6.399  -4.194  1.00  1.74           N  
ATOM    511  CA  ASN A  40      -2.033  -7.465  -4.194  1.00  2.22           C  
ATOM    512  C   ASN A  40      -3.325  -6.940  -3.562  1.00  2.68           C  
ATOM    513  O   ASN A  40      -4.335  -6.932  -4.246  1.00  2.99           O  
ATOM    514  CB  ASN A  40      -1.445  -8.596  -3.350  1.00  3.12           C  
ATOM    515  CG  ASN A  40      -2.118  -9.918  -3.727  1.00  3.78           C  
ATOM    516  OD1 ASN A  40      -2.855 -10.482  -2.943  1.00  4.00           O  
ATOM    517  ND2 ASN A  40      -1.894 -10.438  -4.903  1.00  4.50           N  
ATOM    518  OXT ASN A  40      -3.281  -6.556  -2.405  1.00  3.32           O  
ATOM    519  H   ASN A  40      -1.005  -5.699  -3.509  1.00  2.02           H  
ATOM    520  HA  ASN A  40      -2.217  -7.812  -5.198  1.00  2.20           H  
ATOM    521  HB2 ASN A  40      -0.382  -8.667  -3.533  1.00  3.32           H  
ATOM    522  HB3 ASN A  40      -1.618  -8.392  -2.304  1.00  3.56           H  
ATOM    523 HD21 ASN A  40      -1.300  -9.982  -5.535  1.00  4.69           H  
ATOM    524 HD22 ASN A  40      -2.320 -11.284  -5.153  1.00  5.05           H  
TER     525      ASN A  40                                                      
HETATM  526 CU   CU1 A  41       0.646   0.789   1.105  1.00  0.42          CU  
HETATM  527 CU   CU1 A  42      -3.671  -1.410   1.135  1.00  0.32          CU  
HETATM  528 CU   CU1 A  43       1.830  -2.293   1.047  1.00  0.35          CU  
HETATM  529 CU   CU1 A  44       0.184   0.143  -1.616  1.00  0.52          CU  
HETATM  530 CU   CU1 A  45      -4.519   1.003   1.450  1.00  0.47          CU  
HETATM  531 CU   CU1 A  46      -3.100   0.513  -1.488  1.00  0.48          CU  
HETATM  532 CU   CU1 A  47      -0.480  -1.340   0.279  1.00  0.42          CU  
CONECT   93  526  528                                                           
CONECT  120  526                                                                
CONECT  147  527  530                                                           
CONECT  175  527  532                                                           
CONECT  267  528                                                                
CONECT  327  526  529                                                           
CONECT  348  529  531                                                           
CONECT  393  530  531                                                           
CONECT  474  527  531                                                           
CONECT  498  529  532                                                           
CONECT  526   93  120  327  532                                                 
CONECT  527  147  175  474  530                                                 
CONECT  528   93  267  532                                                      
CONECT  529  327  348  498  532                                                 
CONECT  530  147  393  527                                                      
CONECT  531  348  393  474                                                      
CONECT  532  175  498  526  528                                                 
CONECT  532  529                                                                
MASTER      182    0    7    1    0    0   15    6  294    1   18    4          
END