HEADER    METALLOTHIONEIN                         24-JUN-99   1QJL              
TITLE     METALLOTHIONEIN MTA FROM SEA URCHIN (BETA DOMAIN)                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: METALLOTHIONEIN;                                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: BETA DOMAIN;                                               
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 OTHER_DETAILS: CADMIUM 3-METAL CLUSTER                               
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: STRONGYLOCENTROTUS PURPURATUS;                  
SOURCE   3 ORGANISM_COMMON: PURPLE SEA URCHIN;                                  
SOURCE   4 ORGANISM_TAXID: 7668;                                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)                                  
KEYWDS    METALLOTHIONEIN, METAL-BINDING, DETOXIFICATION, RADICAL SCAVENGER     
EXPDTA    SOLUTION NMR                                                          
MDLTYP    MINIMIZED AVERAGE                                                     
AUTHOR    R.RIEK,B.PRECHEUR,Y.WANG,E.A.MACKAY,G.WIDER,P.GUNTERT,A.LIU,          
AUTHOR   2 J.H.R.KAEGI,K.WUTHRICH                                               
REVDAT   3   16-JAN-19 1QJL    1       JRNL                                     
REVDAT   2   24-FEB-09 1QJL    1       VERSN                                    
REVDAT   1   31-AUG-99 1QJL    0                                                
JRNL        AUTH   R.RIEK,B.PRECHEUR,Y.WANG,E.A.MACKAY,G.WIDER,P.GUNTERT,A.LIU, 
JRNL        AUTH 2 J.H.KAGI,K.WUTHRICH                                          
JRNL        TITL   NMR STRUCTURE OF THE SEA URCHIN (STRONGYLOCENTROTUS          
JRNL        TITL 2 PURPURATUS) METALLOTHIONEIN MTA.                             
JRNL        REF    J. MOL. BIOL.                 V. 291   417 1999              
JRNL        REFN                   ISSN 0022-2836                               
JRNL        PMID   10438629                                                     
JRNL        DOI    10.1006/JMBI.1999.2967                                       
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   B.A.MESSERLE,A.SCHAFFER,M.VASAK,J.H.R.KAEGI,K.WUTHRICH       
REMARK   1  TITL   THREE-DIMENSIONAL STRUCTURE OF HUMAN                         
REMARK   1  TITL 2 [113CD7]-METALLOTHIONEIN-2 IN SOLUTION DETERMINED BY NUCLEAR 
REMARK   1  TITL 3 MAGNETIC RESONANCE SPECTROSCOPY                              
REMARK   1  REF    J.MOL.BIOL.                   V. 214   765 1990              
REMARK   1  REFN                   ISSN 0022-2836                               
REMARK   1  PMID   2388267                                                      
REMARK   1  DOI    10.1016/0022-2836(90)90291-S                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : DYANA (VERSION 1.1) 1.1) 1.1)                        
REMARK   3   AUTHORS     : GUNTERT                                              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1QJL COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 24-JUN-99.                  
REMARK 100 THE DEPOSITION ID IS D_1290002875.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 288                                
REMARK 210  PH                             : 7.0                                
REMARK 210  IONIC STRENGTH                 : 50 MM NACL                         
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 90% WATER/10% D2O                  
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : NOESY; COSY; TOCSY                 
REMARK 210  SPECTROMETER FIELD STRENGTH    : 750 MHZ; 500 MHZ                   
REMARK 210  SPECTROMETER MODEL             : UNITYPLUS; AMX                     
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN; BRUKER                     
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : DYANA                              
REMARK 210   METHOD USED                   : TORSION ANGLE DYNAMICS             
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 20                                 
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    ASN A  40       97.46    -62.06                                   
REMARK 500    ASN A  47       98.39    -40.53                                   
REMARK 500    LYS A  50       42.12    -94.14                                   
REMARK 500    SER A  53       46.07   -150.53                                   
REMARK 500    SER A  56       61.10   -155.34                                   
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                              CD A 101  CD                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  45   SG                                                     
REMARK 620 2 CYS A  49   SG  103.9                                              
REMARK 620 3 CYS A  64   SG   99.5 116.3                                        
REMARK 620 4 CYS A  51   SG  117.2 117.6 101.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CD A 102  CD                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  38   SG                                                     
REMARK 620 2 CYS A  43   SG  102.8                                              
REMARK 620 3 CYS A  51   SG  117.4 113.0                                        
REMARK 620 4 CYS A  55   SG  102.9 102.3 116.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CD A 103  CD                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  43   SG                                                     
REMARK 620 2 CYS A  57   SG   99.5                                              
REMARK 620 3 CYS A  62   SG  111.7 103.8                                        
REMARK 620 4 CYS A  64   SG  115.2 102.5 120.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 101                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 102                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 103                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4MT2   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 1QJK   RELATED DB: PDB                                   
REMARK 900 THE NMR CHEMICAL SHIFTS ARE DEPOSITED WITH THE BIOMAGRESBANK (BMRB). 
DBREF  1QJL A   37    64  UNP    P04734   MTA_STRPU       37     64             
SEQRES   1 A   28  ILE CYS THR ASN ALA ALA CYS LYS CYS ALA ASN GLY CYS          
SEQRES   2 A   28  LYS CYS GLY SER GLY CYS SER CYS THR GLU GLY ASN CYS          
SEQRES   3 A   28  ALA CYS                                                      
HET     CD  A 101       1                                                       
HET     CD  A 102       1                                                       
HET     CD  A 103       1                                                       
HETNAM      CD CADMIUM ION                                                      
FORMUL   2   CD    3(CD 2+)                                                     
LINK        CD    CD A 101                 SG  CYS A  45     1555   1555  2.60  
LINK        CD    CD A 101                 SG  CYS A  49     1555   1555  2.54  
LINK        CD    CD A 101                 SG  CYS A  64     1555   1555  2.70  
LINK        CD    CD A 101                 SG  CYS A  51     1555   1555  2.60  
LINK        CD    CD A 102                 SG  CYS A  38     1555   1555  2.58  
LINK        CD    CD A 102                 SG  CYS A  43     1555   1555  2.60  
LINK        CD    CD A 102                 SG  CYS A  51     1555   1555  2.64  
LINK        CD    CD A 102                 SG  CYS A  55     1555   1555  2.60  
LINK        CD    CD A 103                 SG  CYS A  43     1555   1555  2.69  
LINK        CD    CD A 103                 SG  CYS A  57     1555   1555  2.60  
LINK        CD    CD A 103                 SG  CYS A  62     1555   1555  2.54  
LINK        CD    CD A 103                 SG  CYS A  64     1555   1555  2.59  
SITE     1 AC1  4 CYS A  45  CYS A  49  CYS A  51  CYS A  64                    
SITE     1 AC2  4 CYS A  38  CYS A  43  CYS A  51  CYS A  55                    
SITE     1 AC3  4 CYS A  43  CYS A  57  CYS A  62  CYS A  64                    
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   ILE A  37      -9.692   2.016  -5.273  1.00  0.00           N  
ATOM      2  CA  ILE A  37      -8.649   1.221  -4.647  1.00  0.00           C  
ATOM      3  C   ILE A  37      -7.541   2.147  -4.142  1.00  0.00           C  
ATOM      4  O   ILE A  37      -7.637   3.366  -4.275  1.00  0.00           O  
ATOM      5  CB  ILE A  37      -8.155   0.135  -5.605  1.00  0.00           C  
ATOM      6  CG1 ILE A  37      -9.280  -0.335  -6.529  1.00  0.00           C  
ATOM      7  CG2 ILE A  37      -7.521  -1.026  -4.837  1.00  0.00           C  
ATOM      8  CD1 ILE A  37      -8.755  -1.322  -7.574  1.00  0.00           C  
ATOM      9  H   ILE A  37      -9.512   2.275  -6.222  1.00  0.00           H  
ATOM     10  HA  ILE A  37      -9.095   0.715  -3.790  1.00  0.00           H  
ATOM     11  HB  ILE A  37      -7.378   0.566  -6.237  1.00  0.00           H  
ATOM     12 HG12 ILE A  37     -10.066  -0.807  -5.940  1.00  0.00           H  
ATOM     13 HG13 ILE A  37      -9.728   0.524  -7.029  1.00  0.00           H  
ATOM     14 HG21 ILE A  37      -7.901  -1.037  -3.816  1.00  0.00           H  
ATOM     15 HG22 ILE A  37      -7.771  -1.967  -5.328  1.00  0.00           H  
ATOM     16 HG23 ILE A  37      -6.438  -0.903  -4.820  1.00  0.00           H  
ATOM     17 HD11 ILE A  37      -7.668  -1.259  -7.620  1.00  0.00           H  
ATOM     18 HD12 ILE A  37      -9.048  -2.335  -7.296  1.00  0.00           H  
ATOM     19 HD13 ILE A  37      -9.175  -1.077  -8.549  1.00  0.00           H  
ATOM     20  N   CYS A  38      -6.515   1.533  -3.571  1.00  0.00           N  
ATOM     21  CA  CYS A  38      -5.390   2.287  -3.046  1.00  0.00           C  
ATOM     22  C   CYS A  38      -5.000   3.349  -4.075  1.00  0.00           C  
ATOM     23  O   CYS A  38      -4.487   3.023  -5.145  1.00  0.00           O  
ATOM     24  CB  CYS A  38      -4.213   1.375  -2.693  1.00  0.00           C  
ATOM     25  SG  CYS A  38      -2.714   2.379  -2.383  1.00  0.00           S  
ATOM     26  H   CYS A  38      -6.445   0.541  -3.467  1.00  0.00           H  
ATOM     27  HA  CYS A  38      -5.730   2.751  -2.120  1.00  0.00           H  
ATOM     28  HB2 CYS A  38      -4.453   0.783  -1.810  1.00  0.00           H  
ATOM     29  HB3 CYS A  38      -4.029   0.674  -3.507  1.00  0.00           H  
ATOM     30  N   THR A  39      -5.259   4.598  -3.717  1.00  0.00           N  
ATOM     31  CA  THR A  39      -4.942   5.710  -4.596  1.00  0.00           C  
ATOM     32  C   THR A  39      -3.459   6.071  -4.487  1.00  0.00           C  
ATOM     33  O   THR A  39      -2.905   6.712  -5.378  1.00  0.00           O  
ATOM     34  CB  THR A  39      -5.877   6.870  -4.248  1.00  0.00           C  
ATOM     35  OG1 THR A  39      -7.107   6.526  -4.879  1.00  0.00           O  
ATOM     36  CG2 THR A  39      -5.464   8.179  -4.925  1.00  0.00           C  
ATOM     37  H   THR A  39      -5.677   4.855  -2.845  1.00  0.00           H  
ATOM     38  HA  THR A  39      -5.119   5.396  -5.625  1.00  0.00           H  
ATOM     39  HB  THR A  39      -5.953   6.997  -3.168  1.00  0.00           H  
ATOM     40  HG1 THR A  39      -7.840   6.483  -4.200  1.00  0.00           H  
ATOM     41 HG21 THR A  39      -5.429   8.034  -6.005  1.00  0.00           H  
ATOM     42 HG22 THR A  39      -6.189   8.957  -4.685  1.00  0.00           H  
ATOM     43 HG23 THR A  39      -4.478   8.478  -4.567  1.00  0.00           H  
ATOM     44  N   ASN A  40      -2.859   5.643  -3.386  1.00  0.00           N  
ATOM     45  CA  ASN A  40      -1.451   5.912  -3.148  1.00  0.00           C  
ATOM     46  C   ASN A  40      -0.616   5.248  -4.245  1.00  0.00           C  
ATOM     47  O   ASN A  40      -0.323   4.056  -4.170  1.00  0.00           O  
ATOM     48  CB  ASN A  40      -1.001   5.343  -1.801  1.00  0.00           C  
ATOM     49  CG  ASN A  40       0.392   5.855  -1.427  1.00  0.00           C  
ATOM     50  OD1 ASN A  40       0.914   6.791  -2.009  1.00  0.00           O  
ATOM     51  ND2 ASN A  40       0.961   5.190  -0.426  1.00  0.00           N  
ATOM     52  H   ASN A  40      -3.317   5.122  -2.666  1.00  0.00           H  
ATOM     53  HA  ASN A  40      -1.362   6.999  -3.157  1.00  0.00           H  
ATOM     54  HB2 ASN A  40      -1.715   5.624  -1.027  1.00  0.00           H  
ATOM     55  HB3 ASN A  40      -0.992   4.254  -1.847  1.00  0.00           H  
ATOM     56 HD21 ASN A  40       0.478   4.430   0.009  1.00  0.00           H  
ATOM     57 HD22 ASN A  40       1.873   5.450  -0.108  1.00  0.00           H  
ATOM     58  N   ALA A  41      -0.258   6.048  -5.238  1.00  0.00           N  
ATOM     59  CA  ALA A  41       0.537   5.552  -6.348  1.00  0.00           C  
ATOM     60  C   ALA A  41       1.961   5.271  -5.865  1.00  0.00           C  
ATOM     61  O   ALA A  41       2.767   4.698  -6.597  1.00  0.00           O  
ATOM     62  CB  ALA A  41       0.500   6.565  -7.495  1.00  0.00           C  
ATOM     63  H   ALA A  41      -0.500   7.017  -5.291  1.00  0.00           H  
ATOM     64  HA  ALA A  41       0.087   4.620  -6.689  1.00  0.00           H  
ATOM     65  HB1 ALA A  41      -0.428   7.134  -7.447  1.00  0.00           H  
ATOM     66  HB2 ALA A  41       1.348   7.244  -7.407  1.00  0.00           H  
ATOM     67  HB3 ALA A  41       0.554   6.037  -8.447  1.00  0.00           H  
ATOM     68  N   ALA A  42       2.228   5.686  -4.635  1.00  0.00           N  
ATOM     69  CA  ALA A  42       3.540   5.486  -4.046  1.00  0.00           C  
ATOM     70  C   ALA A  42       3.677   4.030  -3.597  1.00  0.00           C  
ATOM     71  O   ALA A  42       4.730   3.622  -3.111  1.00  0.00           O  
ATOM     72  CB  ALA A  42       3.738   6.472  -2.892  1.00  0.00           C  
ATOM     73  H   ALA A  42       1.567   6.151  -4.047  1.00  0.00           H  
ATOM     74  HA  ALA A  42       4.285   5.692  -4.815  1.00  0.00           H  
ATOM     75  HB1 ALA A  42       3.522   5.974  -1.947  1.00  0.00           H  
ATOM     76  HB2 ALA A  42       3.064   7.319  -3.019  1.00  0.00           H  
ATOM     77  HB3 ALA A  42       4.769   6.825  -2.889  1.00  0.00           H  
ATOM     78  N   CYS A  43       2.595   3.285  -3.777  1.00  0.00           N  
ATOM     79  CA  CYS A  43       2.581   1.883  -3.397  1.00  0.00           C  
ATOM     80  C   CYS A  43       3.008   1.052  -4.609  1.00  0.00           C  
ATOM     81  O   CYS A  43       2.558   1.301  -5.726  1.00  0.00           O  
ATOM     82  CB  CYS A  43       1.211   1.455  -2.866  1.00  0.00           C  
ATOM     83  SG  CYS A  43       1.080   1.845  -1.083  1.00  0.00           S  
ATOM     84  H   CYS A  43       1.742   3.625  -4.173  1.00  0.00           H  
ATOM     85  HA  CYS A  43       3.294   1.772  -2.580  1.00  0.00           H  
ATOM     86  HB2 CYS A  43       0.422   1.966  -3.418  1.00  0.00           H  
ATOM     87  HB3 CYS A  43       1.068   0.386  -3.024  1.00  0.00           H  
ATOM     88  N   LYS A  44       3.873   0.083  -4.346  1.00  0.00           N  
ATOM     89  CA  LYS A  44       4.366  -0.785  -5.401  1.00  0.00           C  
ATOM     90  C   LYS A  44       4.063  -2.241  -5.041  1.00  0.00           C  
ATOM     91  O   LYS A  44       4.978  -3.044  -4.862  1.00  0.00           O  
ATOM     92  CB  LYS A  44       5.848  -0.514  -5.669  1.00  0.00           C  
ATOM     93  CG  LYS A  44       6.164  -0.621  -7.163  1.00  0.00           C  
ATOM     94  CD  LYS A  44       5.547   0.545  -7.938  1.00  0.00           C  
ATOM     95  CE  LYS A  44       6.191   0.688  -9.318  1.00  0.00           C  
ATOM     96  NZ  LYS A  44       7.393   1.548  -9.243  1.00  0.00           N  
ATOM     97  H   LYS A  44       4.234  -0.112  -3.434  1.00  0.00           H  
ATOM     98  HA  LYS A  44       3.823  -0.534  -6.312  1.00  0.00           H  
ATOM     99  HB2 LYS A  44       6.111   0.480  -5.308  1.00  0.00           H  
ATOM    100  HB3 LYS A  44       6.458  -1.226  -5.113  1.00  0.00           H  
ATOM    101  HG2 LYS A  44       7.244  -0.629  -7.310  1.00  0.00           H  
ATOM    102  HG3 LYS A  44       5.781  -1.564  -7.552  1.00  0.00           H  
ATOM    103  HD2 LYS A  44       4.474   0.387  -8.048  1.00  0.00           H  
ATOM    104  HD3 LYS A  44       5.676   1.470  -7.375  1.00  0.00           H  
ATOM    105  HE2 LYS A  44       6.463  -0.295  -9.702  1.00  0.00           H  
ATOM    106  HE3 LYS A  44       5.473   1.116 -10.019  1.00  0.00           H  
ATOM    107  HZ1 LYS A  44       7.193   2.351  -8.682  1.00  0.00           H  
ATOM    108  HZ2 LYS A  44       8.146   1.033  -8.833  1.00  0.00           H  
ATOM    109  HZ3 LYS A  44       7.652   1.840 -10.164  1.00  0.00           H  
ATOM    110  N   CYS A  45       2.775  -2.538  -4.946  1.00  0.00           N  
ATOM    111  CA  CYS A  45       2.340  -3.883  -4.611  1.00  0.00           C  
ATOM    112  C   CYS A  45       1.884  -4.575  -5.897  1.00  0.00           C  
ATOM    113  O   CYS A  45       1.794  -3.942  -6.948  1.00  0.00           O  
ATOM    114  CB  CYS A  45       1.240  -3.873  -3.548  1.00  0.00           C  
ATOM    115  SG  CYS A  45       1.333  -2.331  -2.566  1.00  0.00           S  
ATOM    116  H   CYS A  45       2.037  -1.879  -5.094  1.00  0.00           H  
ATOM    117  HA  CYS A  45       3.202  -4.393  -4.182  1.00  0.00           H  
ATOM    118  HB2 CYS A  45       0.262  -3.952  -4.023  1.00  0.00           H  
ATOM    119  HB3 CYS A  45       1.347  -4.737  -2.893  1.00  0.00           H  
ATOM    120  N   ALA A  46       1.607  -5.864  -5.771  1.00  0.00           N  
ATOM    121  CA  ALA A  46       1.163  -6.649  -6.911  1.00  0.00           C  
ATOM    122  C   ALA A  46      -0.173  -7.316  -6.575  1.00  0.00           C  
ATOM    123  O   ALA A  46      -0.498  -7.507  -5.404  1.00  0.00           O  
ATOM    124  CB  ALA A  46       2.244  -7.664  -7.285  1.00  0.00           C  
ATOM    125  H   ALA A  46       1.683  -6.371  -4.913  1.00  0.00           H  
ATOM    126  HA  ALA A  46       1.018  -5.966  -7.748  1.00  0.00           H  
ATOM    127  HB1 ALA A  46       1.948  -8.193  -8.191  1.00  0.00           H  
ATOM    128  HB2 ALA A  46       3.186  -7.144  -7.459  1.00  0.00           H  
ATOM    129  HB3 ALA A  46       2.369  -8.379  -6.471  1.00  0.00           H  
ATOM    130  N   ASN A  47      -0.909  -7.653  -7.624  1.00  0.00           N  
ATOM    131  CA  ASN A  47      -2.202  -8.295  -7.455  1.00  0.00           C  
ATOM    132  C   ASN A  47      -2.111  -9.325  -6.327  1.00  0.00           C  
ATOM    133  O   ASN A  47      -1.652 -10.446  -6.540  1.00  0.00           O  
ATOM    134  CB  ASN A  47      -2.624  -9.027  -8.730  1.00  0.00           C  
ATOM    135  CG  ASN A  47      -4.119  -8.841  -9.000  1.00  0.00           C  
ATOM    136  OD1 ASN A  47      -4.737  -7.879  -8.575  1.00  0.00           O  
ATOM    137  ND2 ASN A  47      -4.662  -9.812  -9.729  1.00  0.00           N  
ATOM    138  H   ASN A  47      -0.637  -7.495  -8.573  1.00  0.00           H  
ATOM    139  HA  ASN A  47      -2.896  -7.486  -7.226  1.00  0.00           H  
ATOM    140  HB2 ASN A  47      -2.049  -8.652  -9.577  1.00  0.00           H  
ATOM    141  HB3 ASN A  47      -2.397 -10.089  -8.636  1.00  0.00           H  
ATOM    142 HD21 ASN A  47      -4.098 -10.574 -10.047  1.00  0.00           H  
ATOM    143 HD22 ASN A  47      -5.635  -9.780  -9.959  1.00  0.00           H  
ATOM    144  N   GLY A  48      -2.558  -8.908  -5.151  1.00  0.00           N  
ATOM    145  CA  GLY A  48      -2.533  -9.780  -3.989  1.00  0.00           C  
ATOM    146  C   GLY A  48      -2.589  -8.969  -2.693  1.00  0.00           C  
ATOM    147  O   GLY A  48      -3.178  -9.408  -1.707  1.00  0.00           O  
ATOM    148  H   GLY A  48      -2.930  -7.995  -4.986  1.00  0.00           H  
ATOM    149  HA2 GLY A  48      -3.377 -10.468  -4.028  1.00  0.00           H  
ATOM    150  HA3 GLY A  48      -1.627 -10.386  -4.004  1.00  0.00           H  
ATOM    151  N   CYS A  49      -1.969  -7.799  -2.737  1.00  0.00           N  
ATOM    152  CA  CYS A  49      -1.941  -6.922  -1.579  1.00  0.00           C  
ATOM    153  C   CYS A  49      -3.375  -6.488  -1.271  1.00  0.00           C  
ATOM    154  O   CYS A  49      -4.162  -6.238  -2.183  1.00  0.00           O  
ATOM    155  CB  CYS A  49      -1.017  -5.723  -1.799  1.00  0.00           C  
ATOM    156  SG  CYS A  49      -0.300  -5.184  -0.204  1.00  0.00           S  
ATOM    157  H   CYS A  49      -1.492  -7.449  -3.544  1.00  0.00           H  
ATOM    158  HA  CYS A  49      -1.527  -7.504  -0.756  1.00  0.00           H  
ATOM    159  HB2 CYS A  49      -0.220  -5.990  -2.493  1.00  0.00           H  
ATOM    160  HB3 CYS A  49      -1.573  -4.903  -2.253  1.00  0.00           H  
ATOM    161  N   LYS A  50      -3.672  -6.412   0.018  1.00  0.00           N  
ATOM    162  CA  LYS A  50      -4.998  -6.013   0.458  1.00  0.00           C  
ATOM    163  C   LYS A  50      -5.010  -4.506   0.726  1.00  0.00           C  
ATOM    164  O   LYS A  50      -5.584  -4.052   1.715  1.00  0.00           O  
ATOM    165  CB  LYS A  50      -5.441  -6.853   1.658  1.00  0.00           C  
ATOM    166  CG  LYS A  50      -6.894  -6.553   2.032  1.00  0.00           C  
ATOM    167  CD  LYS A  50      -7.592  -7.804   2.568  1.00  0.00           C  
ATOM    168  CE  LYS A  50      -9.090  -7.556   2.760  1.00  0.00           C  
ATOM    169  NZ  LYS A  50      -9.474  -7.777   4.173  1.00  0.00           N  
ATOM    170  H   LYS A  50      -3.027  -6.617   0.754  1.00  0.00           H  
ATOM    171  HA  LYS A  50      -5.691  -6.224  -0.356  1.00  0.00           H  
ATOM    172  HB2 LYS A  50      -5.334  -7.913   1.424  1.00  0.00           H  
ATOM    173  HB3 LYS A  50      -4.792  -6.649   2.509  1.00  0.00           H  
ATOM    174  HG2 LYS A  50      -6.923  -5.765   2.785  1.00  0.00           H  
ATOM    175  HG3 LYS A  50      -7.428  -6.179   1.159  1.00  0.00           H  
ATOM    176  HD2 LYS A  50      -7.444  -8.632   1.875  1.00  0.00           H  
ATOM    177  HD3 LYS A  50      -7.143  -8.098   3.516  1.00  0.00           H  
ATOM    178  HE2 LYS A  50      -9.336  -6.536   2.466  1.00  0.00           H  
ATOM    179  HE3 LYS A  50      -9.661  -8.221   2.113  1.00  0.00           H  
ATOM    180  HZ1 LYS A  50      -8.893  -7.221   4.767  1.00  0.00           H  
ATOM    181  HZ2 LYS A  50     -10.431  -7.516   4.302  1.00  0.00           H  
ATOM    182  HZ3 LYS A  50      -9.358  -8.743   4.402  1.00  0.00           H  
ATOM    183  N   CYS A  51      -4.369  -3.773  -0.172  1.00  0.00           N  
ATOM    184  CA  CYS A  51      -4.298  -2.327  -0.046  1.00  0.00           C  
ATOM    185  C   CYS A  51      -5.645  -1.741  -0.473  1.00  0.00           C  
ATOM    186  O   CYS A  51      -5.714  -0.961  -1.421  1.00  0.00           O  
ATOM    187  CB  CYS A  51      -3.139  -1.744  -0.857  1.00  0.00           C  
ATOM    188  SG  CYS A  51      -1.852  -1.094   0.269  1.00  0.00           S  
ATOM    189  H   CYS A  51      -3.904  -4.150  -0.974  1.00  0.00           H  
ATOM    190  HA  CYS A  51      -4.099  -2.114   1.005  1.00  0.00           H  
ATOM    191  HB2 CYS A  51      -2.714  -2.512  -1.503  1.00  0.00           H  
ATOM    192  HB3 CYS A  51      -3.503  -0.948  -1.506  1.00  0.00           H  
ATOM    193  N   GLY A  52      -6.683  -2.139   0.248  1.00  0.00           N  
ATOM    194  CA  GLY A  52      -8.024  -1.663  -0.044  1.00  0.00           C  
ATOM    195  C   GLY A  52      -8.563  -0.803   1.101  1.00  0.00           C  
ATOM    196  O   GLY A  52      -9.251   0.189   0.867  1.00  0.00           O  
ATOM    197  H   GLY A  52      -6.618  -2.774   1.019  1.00  0.00           H  
ATOM    198  HA2 GLY A  52      -8.015  -1.082  -0.966  1.00  0.00           H  
ATOM    199  HA3 GLY A  52      -8.688  -2.512  -0.209  1.00  0.00           H  
ATOM    200  N   SER A  53      -8.228  -1.215   2.316  1.00  0.00           N  
ATOM    201  CA  SER A  53      -8.670  -0.494   3.498  1.00  0.00           C  
ATOM    202  C   SER A  53      -7.648  -0.662   4.624  1.00  0.00           C  
ATOM    203  O   SER A  53      -8.017  -0.937   5.765  1.00  0.00           O  
ATOM    204  CB  SER A  53     -10.048  -0.977   3.955  1.00  0.00           C  
ATOM    205  OG  SER A  53     -10.906   0.107   4.300  1.00  0.00           O  
ATOM    206  H   SER A  53      -7.668  -2.023   2.498  1.00  0.00           H  
ATOM    207  HA  SER A  53      -8.734   0.550   3.192  1.00  0.00           H  
ATOM    208  HB2 SER A  53     -10.508  -1.564   3.160  1.00  0.00           H  
ATOM    209  HB3 SER A  53      -9.934  -1.638   4.814  1.00  0.00           H  
ATOM    210  HG  SER A  53     -10.507   0.632   5.052  1.00  0.00           H  
ATOM    211  N   GLY A  54      -6.385  -0.491   4.265  1.00  0.00           N  
ATOM    212  CA  GLY A  54      -5.307  -0.620   5.231  1.00  0.00           C  
ATOM    213  C   GLY A  54      -3.987  -0.108   4.653  1.00  0.00           C  
ATOM    214  O   GLY A  54      -2.970  -0.796   4.714  1.00  0.00           O  
ATOM    215  H   GLY A  54      -6.093  -0.268   3.335  1.00  0.00           H  
ATOM    216  HA2 GLY A  54      -5.554  -0.060   6.134  1.00  0.00           H  
ATOM    217  HA3 GLY A  54      -5.200  -1.664   5.524  1.00  0.00           H  
ATOM    218  N   CYS A  55      -4.046   1.097   4.103  1.00  0.00           N  
ATOM    219  CA  CYS A  55      -2.867   1.709   3.514  1.00  0.00           C  
ATOM    220  C   CYS A  55      -2.031   2.322   4.639  1.00  0.00           C  
ATOM    221  O   CYS A  55      -2.576   2.800   5.632  1.00  0.00           O  
ATOM    222  CB  CYS A  55      -3.240   2.744   2.451  1.00  0.00           C  
ATOM    223  SG  CYS A  55      -1.762   3.191   1.468  1.00  0.00           S  
ATOM    224  H   CYS A  55      -4.877   1.650   4.058  1.00  0.00           H  
ATOM    225  HA  CYS A  55      -2.318   0.912   3.013  1.00  0.00           H  
ATOM    226  HB2 CYS A  55      -4.014   2.344   1.797  1.00  0.00           H  
ATOM    227  HB3 CYS A  55      -3.653   3.634   2.926  1.00  0.00           H  
ATOM    228  N   SER A  56      -0.721   2.287   4.445  1.00  0.00           N  
ATOM    229  CA  SER A  56       0.196   2.833   5.431  1.00  0.00           C  
ATOM    230  C   SER A  56       1.513   3.229   4.759  1.00  0.00           C  
ATOM    231  O   SER A  56       2.570   2.697   5.094  1.00  0.00           O  
ATOM    232  CB  SER A  56       0.456   1.831   6.557  1.00  0.00           C  
ATOM    233  OG  SER A  56      -0.123   2.251   7.790  1.00  0.00           O  
ATOM    234  H   SER A  56      -0.286   1.896   3.634  1.00  0.00           H  
ATOM    235  HA  SER A  56      -0.305   3.712   5.836  1.00  0.00           H  
ATOM    236  HB2 SER A  56       0.048   0.859   6.278  1.00  0.00           H  
ATOM    237  HB3 SER A  56       1.530   1.701   6.686  1.00  0.00           H  
ATOM    238  HG  SER A  56      -0.970   1.748   7.958  1.00  0.00           H  
ATOM    239  N   CYS A  57       1.406   4.160   3.822  1.00  0.00           N  
ATOM    240  CA  CYS A  57       2.574   4.632   3.099  1.00  0.00           C  
ATOM    241  C   CYS A  57       2.341   6.094   2.712  1.00  0.00           C  
ATOM    242  O   CYS A  57       1.199   6.544   2.631  1.00  0.00           O  
ATOM    243  CB  CYS A  57       2.877   3.760   1.879  1.00  0.00           C  
ATOM    244  SG  CYS A  57       3.116   2.021   2.398  1.00  0.00           S  
ATOM    245  H   CYS A  57       0.542   4.587   3.555  1.00  0.00           H  
ATOM    246  HA  CYS A  57       3.421   4.543   3.780  1.00  0.00           H  
ATOM    247  HB2 CYS A  57       2.057   3.825   1.163  1.00  0.00           H  
ATOM    248  HB3 CYS A  57       3.771   4.124   1.374  1.00  0.00           H  
ATOM    249  N   THR A  58       3.441   6.795   2.483  1.00  0.00           N  
ATOM    250  CA  THR A  58       3.371   8.197   2.106  1.00  0.00           C  
ATOM    251  C   THR A  58       3.885   8.391   0.678  1.00  0.00           C  
ATOM    252  O   THR A  58       4.224   7.423  -0.001  1.00  0.00           O  
ATOM    253  CB  THR A  58       4.146   9.006   3.147  1.00  0.00           C  
ATOM    254  OG1 THR A  58       5.488   8.993   2.667  1.00  0.00           O  
ATOM    255  CG2 THR A  58       4.227   8.295   4.499  1.00  0.00           C  
ATOM    256  H   THR A  58       4.367   6.422   2.551  1.00  0.00           H  
ATOM    257  HA  THR A  58       2.325   8.502   2.113  1.00  0.00           H  
ATOM    258  HB  THR A  58       3.725  10.005   3.256  1.00  0.00           H  
ATOM    259  HG1 THR A  58       5.772   9.920   2.421  1.00  0.00           H  
ATOM    260 HG21 THR A  58       3.264   7.840   4.729  1.00  0.00           H  
ATOM    261 HG22 THR A  58       4.995   7.522   4.458  1.00  0.00           H  
ATOM    262 HG23 THR A  58       4.481   9.018   5.275  1.00  0.00           H  
ATOM    263  N   GLU A  59       3.928   9.650   0.265  1.00  0.00           N  
ATOM    264  CA  GLU A  59       4.395   9.984  -1.070  1.00  0.00           C  
ATOM    265  C   GLU A  59       5.919   9.866  -1.143  1.00  0.00           C  
ATOM    266  O   GLU A  59       6.631  10.852  -0.962  1.00  0.00           O  
ATOM    267  CB  GLU A  59       3.933  11.384  -1.478  1.00  0.00           C  
ATOM    268  CG  GLU A  59       4.518  11.780  -2.835  1.00  0.00           C  
ATOM    269  CD  GLU A  59       4.508  13.300  -3.014  1.00  0.00           C  
ATOM    270  OE1 GLU A  59       5.364  13.951  -2.378  1.00  0.00           O  
ATOM    271  OE2 GLU A  59       3.645  13.775  -3.783  1.00  0.00           O  
ATOM    272  H   GLU A  59       3.650  10.431   0.824  1.00  0.00           H  
ATOM    273  HA  GLU A  59       3.935   9.249  -1.730  1.00  0.00           H  
ATOM    274  HB2 GLU A  59       2.845  11.412  -1.524  1.00  0.00           H  
ATOM    275  HB3 GLU A  59       4.239  12.107  -0.722  1.00  0.00           H  
ATOM    276  HG2 GLU A  59       5.539  11.407  -2.919  1.00  0.00           H  
ATOM    277  HG3 GLU A  59       3.941  11.313  -3.634  1.00  0.00           H  
ATOM    278  N   GLY A  60       6.375   8.650  -1.410  1.00  0.00           N  
ATOM    279  CA  GLY A  60       7.801   8.391  -1.509  1.00  0.00           C  
ATOM    280  C   GLY A  60       8.287   7.542  -0.333  1.00  0.00           C  
ATOM    281  O   GLY A  60       9.485   7.475  -0.065  1.00  0.00           O  
ATOM    282  H   GLY A  60       5.789   7.853  -1.556  1.00  0.00           H  
ATOM    283  HA2 GLY A  60       8.016   7.878  -2.447  1.00  0.00           H  
ATOM    284  HA3 GLY A  60       8.345   9.335  -1.530  1.00  0.00           H  
ATOM    285  N   ASN A  61       7.332   6.913   0.336  1.00  0.00           N  
ATOM    286  CA  ASN A  61       7.648   6.071   1.477  1.00  0.00           C  
ATOM    287  C   ASN A  61       6.680   4.887   1.515  1.00  0.00           C  
ATOM    288  O   ASN A  61       5.636   4.954   2.164  1.00  0.00           O  
ATOM    289  CB  ASN A  61       7.501   6.844   2.790  1.00  0.00           C  
ATOM    290  CG  ASN A  61       8.294   8.152   2.747  1.00  0.00           C  
ATOM    291  OD1 ASN A  61       9.255   8.349   3.472  1.00  0.00           O  
ATOM    292  ND2 ASN A  61       7.838   9.032   1.861  1.00  0.00           N  
ATOM    293  H   ASN A  61       6.359   6.973   0.112  1.00  0.00           H  
ATOM    294  HA  ASN A  61       8.681   5.760   1.326  1.00  0.00           H  
ATOM    295  HB2 ASN A  61       6.448   7.058   2.974  1.00  0.00           H  
ATOM    296  HB3 ASN A  61       7.851   6.229   3.619  1.00  0.00           H  
ATOM    297 HD21 ASN A  61       7.043   8.807   1.296  1.00  0.00           H  
ATOM    298 HD22 ASN A  61       8.290   9.918   1.758  1.00  0.00           H  
ATOM    299  N   CYS A  62       7.060   3.830   0.812  1.00  0.00           N  
ATOM    300  CA  CYS A  62       6.238   2.633   0.757  1.00  0.00           C  
ATOM    301  C   CYS A  62       7.003   1.494   1.435  1.00  0.00           C  
ATOM    302  O   CYS A  62       8.096   1.133   1.002  1.00  0.00           O  
ATOM    303  CB  CYS A  62       5.845   2.282  -0.679  1.00  0.00           C  
ATOM    304  SG  CYS A  62       5.203   0.570  -0.751  1.00  0.00           S  
ATOM    305  H   CYS A  62       7.910   3.784   0.288  1.00  0.00           H  
ATOM    306  HA  CYS A  62       5.320   2.858   1.299  1.00  0.00           H  
ATOM    307  HB2 CYS A  62       5.089   2.979  -1.039  1.00  0.00           H  
ATOM    308  HB3 CYS A  62       6.709   2.383  -1.336  1.00  0.00           H  
ATOM    309  N   ALA A  63       6.398   0.960   2.485  1.00  0.00           N  
ATOM    310  CA  ALA A  63       7.009  -0.130   3.227  1.00  0.00           C  
ATOM    311  C   ALA A  63       5.954  -1.203   3.508  1.00  0.00           C  
ATOM    312  O   ALA A  63       5.708  -1.548   4.663  1.00  0.00           O  
ATOM    313  CB  ALA A  63       7.642   0.415   4.508  1.00  0.00           C  
ATOM    314  H   ALA A  63       5.509   1.260   2.831  1.00  0.00           H  
ATOM    315  HA  ALA A  63       7.792  -0.558   2.602  1.00  0.00           H  
ATOM    316  HB1 ALA A  63       8.678   0.692   4.312  1.00  0.00           H  
ATOM    317  HB2 ALA A  63       7.612  -0.351   5.283  1.00  0.00           H  
ATOM    318  HB3 ALA A  63       7.089   1.293   4.842  1.00  0.00           H  
ATOM    319  N   CYS A  64       5.361  -1.700   2.433  1.00  0.00           N  
ATOM    320  CA  CYS A  64       4.339  -2.726   2.550  1.00  0.00           C  
ATOM    321  C   CYS A  64       5.023  -4.047   2.910  1.00  0.00           C  
ATOM    322  O   CYS A  64       4.907  -4.523   4.038  1.00  0.00           O  
ATOM    323  CB  CYS A  64       3.507  -2.845   1.272  1.00  0.00           C  
ATOM    324  SG  CYS A  64       2.046  -1.747   1.372  1.00  0.00           S  
ATOM    325  H   CYS A  64       5.567  -1.414   1.498  1.00  0.00           H  
ATOM    326  HA  CYS A  64       3.666  -2.409   3.348  1.00  0.00           H  
ATOM    327  HB2 CYS A  64       4.114  -2.577   0.407  1.00  0.00           H  
ATOM    328  HB3 CYS A  64       3.187  -3.877   1.130  1.00  0.00           H  
TER     329      CYS A  64                                                      
HETATM  330 CD    CD A 101       0.134  -2.682  -0.286  1.00  0.00          CD  
HETATM  331 CD    CD A 102      -1.390   1.415  -0.394  1.00  0.00          CD  
HETATM  332 CD    CD A 103       2.904   0.463   0.327  1.00  0.00          CD  
CONECT   25  331                                                                
CONECT   83  331  332                                                           
CONECT  115  330                                                                
CONECT  156  330                                                                
CONECT  188  330  331                                                           
CONECT  223  331                                                                
CONECT  244  332                                                                
CONECT  304  332                                                                
CONECT  324  330  332                                                           
CONECT  330  115  156  188  324                                                 
CONECT  331   25   83  188  223                                                 
CONECT  332   83  244  304  324                                                 
MASTER      144    0    3    0    0    0    3    6  178    1   12    3          
END