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Database: PDB
Entry: 5BYR
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Original site: 5BYR 
HEADER    OXIDOREDUCTASE                          10-JUN-15   5BYR              
TITLE     SEMISYNTHETIC [FEFE]-HYDROGENASE CPI WITH PROPANE-DITHIOLATO-BRIDGED  
TITLE    2 [2FE] COFACTOR                                                       
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: IRON HYDROGENASE 1;                                        
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: CPI,FE-ONLY HYDROGENASE,[FE] HYDROGENASE;                   
COMPND   5 EC: 1.12.7.2;                                                        
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM PASTEURIANUM;                       
SOURCE   3 ORGANISM_TAXID: 1501;                                                
SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   5 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   6 EXPRESSION_SYSTEM_VARIANT: DISCR;                                    
SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   8 EXPRESSION_SYSTEM_PLASMID: PET21B                                    
KEYWDS    HYDROGENASE, H-CLUSTER, OXIDOREDUCTASE, SEMISYNTHETIC ENZYME          
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.ESSELBORN,N.MURAKI,V.ENGELBRECHT,E.HOFMANN,G.KURISU,T.HAPPE         
REVDAT   3   11-JUL-18 5BYR    1       SOURCE JRNL                              
REVDAT   2   11-OCT-17 5BYR    1       REMARK                                   
REVDAT   1   11-NOV-15 5BYR    0                                                
JRNL        AUTH   J.ESSELBORN,N.MURAKI,K.KLEIN,V.ENGELBRECHT,N.METZLER-NOLTE,  
JRNL        AUTH 2 U.P.APFEL,E.HOFMANN,G.KURISU,T.HAPPE                         
JRNL        TITL   A STRUCTURAL VIEW OF SYNTHETIC COFACTOR INTEGRATION INTO     
JRNL        TITL 2 [FEFE]-HYDROGENASES.                                         
JRNL        REF    CHEM SCI                      V.   7   959 2016              
JRNL        REFN                   ISSN 2041-6520                               
JRNL        PMID   29896366                                                     
JRNL        DOI    10.1039/C5SC03397G                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.82 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX                                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.82                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 47.58                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.350                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 112461                         
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.156                           
REMARK   3   R VALUE            (WORKING SET) : 0.156                           
REMARK   3   FREE R VALUE                     : 0.192                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 1.050                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1184                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 47.5981 -  3.6395    1.00    14159   148  0.1500 0.1826        
REMARK   3     2  3.6395 -  2.8889    1.00    13965   145  0.1400 0.1804        
REMARK   3     3  2.8889 -  2.5238    1.00    13910   153  0.1439 0.1921        
REMARK   3     4  2.5238 -  2.2930    1.00    13892   158  0.1445 0.1969        
REMARK   3     5  2.2930 -  2.1287    1.00    13834   138  0.1535 0.1867        
REMARK   3     6  2.1287 -  2.0032    1.00    13875   152  0.1729 0.2151        
REMARK   3     7  2.0032 -  1.9028    1.00    13785   152  0.2014 0.2236        
REMARK   3     8  1.9028 -  1.8200    1.00    13857   138  0.2235 0.2185        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.170            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 18.490           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 20.02                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 32.66                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.018           9195                                  
REMARK   3   ANGLE     :  1.483          12408                                  
REMARK   3   CHIRALITY :  0.065           1353                                  
REMARK   3   PLANARITY :  0.008           1604                                  
REMARK   3   DIHEDRAL  : 14.229           3440                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5BYR COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 17-JUL-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000210795.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 17-JUL-14                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SLS                                
REMARK 200  BEAMLINE                       : X10SA                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.979                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : PSI PILATUS 6M                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 112496                             
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.820                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 47.580                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 6.800                              
REMARK 200  R MERGE                    (I) : 0.13200                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.6000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.82                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.87                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.91200                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.020                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 4XDC                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 49.62                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.44                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 15% PEG 4000, 0.4 M MGCL,0.1 M MES, 25   
REMARK 280  % GLYCEROL, PH 6.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE      
REMARK 280  277K                                                                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y+1/2,-Z                                             
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       36.03500            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
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 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
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 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A     1                                                      
REMARK 465     LYS A   573                                                      
REMARK 465     LYS A   574                                                      
REMARK 465     SER A   575                                                      
REMARK 465     ALA A   576                                                      
REMARK 465     TRP A   577                                                      
REMARK 465     SER A   578                                                      
REMARK 465     HIS A   579                                                      
REMARK 465     PRO A   580                                                      
REMARK 465     GLN A   581                                                      
REMARK 465     PHE A   582                                                      
REMARK 465     GLU A   583                                                      
REMARK 465     LYS A   584                                                      
REMARK 465     MET B     1                                                      
REMARK 465     LYS B   574                                                      
REMARK 465     SER B   575                                                      
REMARK 465     ALA B   576                                                      
REMARK 465     TRP B   577                                                      
REMARK 465     SER B   578                                                      
REMARK 465     HIS B   579                                                      
REMARK 465     PRO B   580                                                      
REMARK 465     GLN B   581                                                      
REMARK 465     PHE B   582                                                      
REMARK 465     GLU B   583                                                      
REMARK 465     LYS B   584                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500  HD21  ASN A   487     O    HOH A   707              1.42            
REMARK 500  HD22  ASN B   160     O    HOH B   709              1.52            
REMARK 500  HD22  ASN B   487     O    HOH B   708              1.54            
REMARK 500   O    HOH A   842     O    HOH A   958              1.93            
REMARK 500   O    HOH B   724     O    HOH B  1008              1.99            
REMARK 500   O    HOH B   893     O    HOH B  1063              2.01            
REMARK 500   O    HOH A   822     O    HOH A  1058              2.01            
REMARK 500   O    HOH B  1002     O    HOH B  1040              2.01            
REMARK 500   O    HOH B   950     O    HOH B  1103              2.03            
REMARK 500   O    HOH A   898     O    HOH B   861              2.05            
REMARK 500   O    HOH B   844     O    HOH B   961              2.05            
REMARK 500   O    HOH A   940     O    HOH A   951              2.06            
REMARK 500   O    HOH A   969     O    HOH A  1090              2.06            
REMARK 500   NZ   LYS B   174     O    HOH B   701              2.07            
REMARK 500   O    HOH B   946     O    HOH B  1045              2.07            
REMARK 500   O    HOH B   897     O    HOH B  1006              2.08            
REMARK 500   O    HOH B  1069     O    HOH B  1081              2.08            
REMARK 500   O    HOH B   824     O    HOH B   995              2.09            
REMARK 500   OE2  GLU A   544     O    HOH A   701              2.09            
REMARK 500   O    HOH B   887     O    HOH B  1062              2.09            
REMARK 500   O    HOH B  1043     O    HOH B  1051              2.10            
REMARK 500   O    HOH A   850     O    HOH A  1055              2.10            
REMARK 500   O    HOH A  1049     O    HOH A  1074              2.10            
REMARK 500   O    HOH B   896     O    HOH B  1049              2.11            
REMARK 500   O    HOH B  1046     O    HOH B  1059              2.12            
REMARK 500   O    HOH A  1009     O    HOH A  1089              2.12            
REMARK 500   O    HOH A   973     O    HOH A  1015              2.12            
REMARK 500   O    HOH A  1009     O    HOH A  1046              2.13            
REMARK 500   O    HOH A   733     O    HOH A  1028              2.13            
REMARK 500   O    HOH B  1047     O    HOH B  1073              2.13            
REMARK 500   O    HOH B   930     O    HOH B  1100              2.14            
REMARK 500   O    GLU A   131     O    HOH A   702              2.14            
REMARK 500   OE1  GLU A    54     O    HOH A   703              2.14            
REMARK 500   O    HOH A   887     O    HOH A   903              2.14            
REMARK 500   O    HOH A   950     O    HOH A  1113              2.14            
REMARK 500   O    HOH B   990     O    HOH B  1077              2.15            
REMARK 500   O    HOH B   984     O    HOH B  1034              2.15            
REMARK 500   O    HOH B   719     O    HOH B   952              2.16            
REMARK 500   O    HOH B  1079     O    HOH B  1086              2.16            
REMARK 500   O    HOH B  1030     O    HOH B  1070              2.16            
REMARK 500   O    HOH B   712     O    HOH B  1035              2.16            
REMARK 500   O    HOH A  1046     O    HOH A  1107              2.17            
REMARK 500   O    HOH A   883     O    HOH A  1052              2.17            
REMARK 500   O    HOH A   985     O    HOH A  1097              2.18            
REMARK 500   OE2  GLU A    47     O    HOH A   704              2.19            
REMARK 500   N    LYS B     2     O    THR B    13              2.19            
REMARK 500   O    HOH B   918     O    HOH B  1104              2.19            
REMARK 500   OD1  ASP B   521     O    HOH B   702              2.19            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH B   742     O    HOH B   909     2555     2.18            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    CYS A  39   CB    CYS A  39   SG     -0.105                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    MET A 353   CG  -  SD  -  CE  ANGL. DEV. = -11.2 DEGREES          
REMARK 500    ASP A 404   CB  -  CG  -  OD2 ANGL. DEV. =   6.5 DEGREES          
REMARK 500    MET B 353   CG  -  SD  -  CE  ANGL. DEV. = -10.9 DEGREES          
REMARK 500    ASP B 404   CB  -  CG  -  OD2 ANGL. DEV. =   5.7 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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    LEU A  33      -57.83   -130.99                                   
REMARK 500    ASP A  63       23.73   -140.06                                   
REMARK 500    ASN A 106       45.22   -147.12                                   
REMARK 500    GLU A 162       16.07     59.00                                   
REMARK 500    ASN A 172       70.44     36.40                                   
REMARK 500    PHE A 266     -163.72   -111.64                                   
REMARK 500    ASN A 290       46.55     35.27                                   
REMARK 500    THR A 334      -67.58   -128.20                                   
REMARK 500    ASN A 437       60.82     38.03                                   
REMARK 500    TYR A 445       72.48   -111.41                                   
REMARK 500    TYR A 555      -51.51   -132.06                                   
REMARK 500    ASN B  27       48.45     35.98                                   
REMARK 500    LEU B  33      -57.25   -136.57                                   
REMARK 500    ASN B  75       17.97   -143.87                                   
REMARK 500    ASN B 106       42.29   -145.21                                   
REMARK 500    CYS B 190      138.88    -38.65                                   
REMARK 500    SER B 236      -39.76   -134.89                                   
REMARK 500    PHE B 266     -159.11   -112.87                                   
REMARK 500    TYR B 311       55.25   -140.36                                   
REMARK 500    THR B 334      -72.90   -128.75                                   
REMARK 500    TYR B 445       72.18   -113.66                                   
REMARK 500    TYR B 555      -52.81   -138.26                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH B1116        DISTANCE =  6.01 ANGSTROMS                       
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                             FES A 605  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  34   SG                                                     
REMARK 620 2 FES A 605   S1  103.8                                              
REMARK 620 3 FES A 605   S2  122.8 103.9                                        
REMARK 620 4 CYS A  46   SG  106.0 120.7 101.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG A 609  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASN A  40   OD1                                                    
REMARK 620 2 ASP A  42   OD1  92.5                                              
REMARK 620 3 HOH A 931   O   170.6  88.4                                        
REMARK 620 4 HOH A 943   O    87.6  91.4  83.0                                  
REMARK 620 5 HOH A 769   O    94.1  87.5  95.3 178.0                            
REMARK 620 6 HOH A 933   O    95.4 172.2  84.0  89.7  91.2                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             FES A 605  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  49   SG                                                     
REMARK 620 2 FES A 605   S1  113.0                                              
REMARK 620 3 FES A 605   S2  111.0 104.6                                        
REMARK 620 4 CYS A  62   SG  104.7 109.9 113.9                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 604  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  94   NE2                                                    
REMARK 620 2 SF4 A 604   S2  123.9                                              
REMARK 620 3 SF4 A 604   S3  107.0 104.3                                        
REMARK 620 4 SF4 A 604   S4  109.0 104.4 107.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 604  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  98   SG                                                     
REMARK 620 2 SF4 A 604   S1  114.6                                              
REMARK 620 3 SF4 A 604   S2  115.6 106.0                                        
REMARK 620 4 SF4 A 604   S3  113.9 102.8 102.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 604  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 101   SG                                                     
REMARK 620 2 SF4 A 604   S1  111.2                                              
REMARK 620 3 SF4 A 604   S2  116.3 105.7                                        
REMARK 620 4 SF4 A 604   S4  114.4 103.3 104.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 604  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 107   SG                                                     
REMARK 620 2 SF4 A 604   S1  115.7                                              
REMARK 620 3 SF4 A 604   S3  117.1 103.5                                        
REMARK 620 4 SF4 A 604   S4  110.5 103.0 105.6                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 603  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 147   SG                                                     
REMARK 620 2 SF4 A 603   S1  102.7                                              
REMARK 620 3 SF4 A 603   S2  117.5 104.7                                        
REMARK 620 4 SF4 A 603   S4  121.5 104.6 103.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 603  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 150   SG                                                     
REMARK 620 2 SF4 A 603   S1  122.6                                              
REMARK 620 3 SF4 A 603   S3   99.2 102.7                                        
REMARK 620 4 SF4 A 603   S4  119.3 104.5 105.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 603  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 153   SG                                                     
REMARK 620 2 SF4 A 603   S1  111.3                                              
REMARK 620 3 SF4 A 603   S2  118.3 105.4                                        
REMARK 620 4 SF4 A 603   S3  111.6 104.1 105.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 602  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 157   SG                                                     
REMARK 620 2 SF4 A 602   S1  111.1                                              
REMARK 620 3 SF4 A 602   S3  119.0 105.5                                        
REMARK 620 4 SF4 A 602   S4  110.0 105.3 104.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 602  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 190   SG                                                     
REMARK 620 2 SF4 A 602   S1  119.9                                              
REMARK 620 3 SF4 A 602   S2   99.0 105.4                                        
REMARK 620 4 SF4 A 602   S3  119.1 106.4 104.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 602  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 193   SG                                                     
REMARK 620 2 SF4 A 602   S2  117.6                                              
REMARK 620 3 SF4 A 602   S3  122.5 103.4                                        
REMARK 620 4 SF4 A 602   S4  104.1 104.0 102.9                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 602  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 196   SG                                                     
REMARK 620 2 SF4 A 602   S1  120.3                                              
REMARK 620 3 SF4 A 602   S2  111.3 103.9                                        
REMARK 620 4 SF4 A 602   S4  110.4 104.4 105.3                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 603  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 200   SG                                                     
REMARK 620 2 SF4 A 603   S2  118.7                                              
REMARK 620 3 SF4 A 603   S3  112.2 104.5                                        
REMARK 620 4 SF4 A 603   S4  112.9 103.4 103.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG A 607  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 LEU A 218   O                                                      
REMARK 620 2 HOH A 743   O    91.7                                              
REMARK 620 3 HOH A 777   O    98.1  86.1                                        
REMARK 620 4 HOH A 823   O    85.2 176.5  95.8                                  
REMARK 620 5 HOH A 923   O    91.0  88.1 169.4  90.4                            
REMARK 620 6 HOH A 795   O   176.7  90.7  84.3  92.3  86.8                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 601  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 300   SG                                                     
REMARK 620 2 SF4 A 601   S1  116.6                                              
REMARK 620 3 SF4 A 601   S2  114.1 103.5                                        
REMARK 620 4 SF4 A 601   S4  111.3 106.7 103.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG A 608  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 SER A 320   OG                                                     
REMARK 620 2 HOH A 749   O    99.9                                              
REMARK 620 3 HOH A 724   O   144.0 109.1                                        
REMARK 620 N                    1     2                                         
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 601  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 355   SG                                                     
REMARK 620 2 SF4 A 601   S2  121.9                                              
REMARK 620 3 SF4 A 601   S3  104.8 105.4                                        
REMARK 620 4 SF4 A 601   S4  112.7 103.8 107.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 601  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 499   SG                                                     
REMARK 620 2 SF4 A 601   S1  116.1                                              
REMARK 620 3 SF4 A 601   S3  119.8 102.5                                        
REMARK 620 4 SF4 A 601   S4  107.0 105.0 105.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 601  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 503   SG                                                     
REMARK 620 2 SF4 A 601   S1  115.4                                              
REMARK 620 3 SF4 A 601   S2  107.6 103.4                                        
REMARK 620 4 SF4 A 601   S3  119.9 103.8 105.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             4WW A 606  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 503   SG                                                     
REMARK 620 2 4WW A 606   S1   90.4                                              
REMARK 620 3 4WW A 606   C3   98.4 171.0                                        
REMARK 620 4 4WW A 606   S2   95.6  87.7  89.7                                  
REMARK 620 5 4WW A 606   C5  173.6  91.8  79.6  90.4                            
REMARK 620 6 4WW A 606   C4   89.3  85.6  96.2 171.7  84.9                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             FES B 605  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  34   SG                                                     
REMARK 620 2 FES B 605   S1  105.3                                              
REMARK 620 3 FES B 605   S2  123.4 104.1                                        
REMARK 620 4 CYS B  46   SG  104.1 119.8 101.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG B 608  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASN B  40   OD1                                                    
REMARK 620 2 ASP B  42   OD1  93.0                                              
REMARK 620 3 HOH B 868   O    82.9  88.7                                        
REMARK 620 4 HOH B 914   O    88.8 176.9  94.0                                  
REMARK 620 5 HOH B 815   O    96.5  85.5 174.1  91.9                            
REMARK 620 6 HOH B 884   O   173.7  88.2  90.9  90.2  89.8                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             FES B 605  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  49   SG                                                     
REMARK 620 2 FES B 605   S1  110.5                                              
REMARK 620 3 FES B 605   S2  112.1 104.8                                        
REMARK 620 4 CYS B  62   SG  104.7 108.1 116.6                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 604  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS B  94   NE2                                                    
REMARK 620 2 SF4 B 604   S2  126.1                                              
REMARK 620 3 SF4 B 604   S3  106.8 104.0                                        
REMARK 620 4 SF4 B 604   S4  108.8 103.6 106.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 604  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  98   SG                                                     
REMARK 620 2 SF4 B 604   S1  113.3                                              
REMARK 620 3 SF4 B 604   S2  113.6 105.3                                        
REMARK 620 4 SF4 B 604   S3  116.3 102.1 105.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 604  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 101   SG                                                     
REMARK 620 2 SF4 B 604   S1  109.5                                              
REMARK 620 3 SF4 B 604   S2  118.2 104.7                                        
REMARK 620 4 SF4 B 604   S4  113.7 104.6 104.9                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 604  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 107   SG                                                     
REMARK 620 2 SF4 B 604   S1  116.6                                              
REMARK 620 3 SF4 B 604   S3  113.3 102.6                                        
REMARK 620 4 SF4 B 604   S4  112.8 104.1 106.3                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 603  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 147   SG                                                     
REMARK 620 2 SF4 B 603   S1  104.1                                              
REMARK 620 3 SF4 B 603   S2  118.2 105.1                                        
REMARK 620 4 SF4 B 603   S4  120.4 104.5 102.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 603  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 150   SG                                                     
REMARK 620 2 SF4 B 603   S1  121.7                                              
REMARK 620 3 SF4 B 603   S3   99.5 101.9                                        
REMARK 620 4 SF4 B 603   S4  120.7 104.9 104.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 603  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 153   SG                                                     
REMARK 620 2 SF4 B 603   S1  113.4                                              
REMARK 620 3 SF4 B 603   S2  117.3 106.0                                        
REMARK 620 4 SF4 B 603   S3  110.0 104.5 104.6                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 602  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 157   SG                                                     
REMARK 620 2 SF4 B 602   S1  110.2                                              
REMARK 620 3 SF4 B 602   S3  118.9 105.2                                        
REMARK 620 4 SF4 B 602   S4  112.3 104.4 104.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 602  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 190   SG                                                     
REMARK 620 2 SF4 B 602   S1  119.2                                              
REMARK 620 3 SF4 B 602   S2  101.2 104.7                                        
REMARK 620 4 SF4 B 602   S3  120.1 104.2 105.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 602  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 193   SG                                                     
REMARK 620 2 SF4 B 602   S2  115.3                                              
REMARK 620 3 SF4 B 602   S3  123.8 104.8                                        
REMARK 620 4 SF4 B 602   S4  104.2 103.1 103.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 602  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 196   SG                                                     
REMARK 620 2 SF4 B 602   S1  119.9                                              
REMARK 620 3 SF4 B 602   S2  108.9 104.8                                        
REMARK 620 4 SF4 B 602   S4  110.6 106.3 105.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 603  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 200   SG                                                     
REMARK 620 2 SF4 B 603   S2  117.5                                              
REMARK 620 3 SF4 B 603   S3  111.1 103.4                                        
REMARK 620 4 SF4 B 603   S4  114.6 104.5 104.3                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG B 607  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 LEU B 218   O                                                      
REMARK 620 2 HOH B 720   O    98.2                                              
REMARK 620 3 HOH B 891   O    83.3 178.3                                        
REMARK 620 4 HOH B 929   O    92.4  89.0  91.8                                  
REMARK 620 5 HOH B 752   O   103.0  89.2  89.6 164.6                            
REMARK 620 6 HOH B 787   O   168.3  92.1  86.5  82.2  82.6                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 601  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 300   SG                                                     
REMARK 620 2 SF4 B 601   S1  114.9                                              
REMARK 620 3 SF4 B 601   S2  113.6 104.9                                        
REMARK 620 4 SF4 B 601   S4  113.6 105.7 102.9                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 601  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 355   SG                                                     
REMARK 620 2 SF4 B 601   S2  122.9                                              
REMARK 620 3 SF4 B 601   S3  104.8 107.0                                        
REMARK 620 4 SF4 B 601   S4  111.5 104.2 105.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 601  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 499   SG                                                     
REMARK 620 2 SF4 B 601   S1  118.0                                              
REMARK 620 3 SF4 B 601   S3  118.5 101.9                                        
REMARK 620 4 SF4 B 601   S4  106.9 105.9 104.3                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             4WW B 606  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 503   SG                                                     
REMARK 620 2 4WW B 606   S1   91.3                                              
REMARK 620 3 4WW B 606   C3   93.4 172.7                                        
REMARK 620 4 4WW B 606   S2   95.0  85.9  88.3                                  
REMARK 620 5 4WW B 606   C5  176.6  89.5  86.0  88.3                            
REMARK 620 6 4WW B 606   C4   92.5  86.7  98.5 169.5  84.2                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 601  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 503   SG                                                     
REMARK 620 2 SF4 B 601   S1  116.6                                              
REMARK 620 3 SF4 B 601   S2  108.9 103.2                                        
REMARK 620 4 SF4 B 601   S3  117.8 103.7 105.2                                  
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 SF4 A 601                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SF4 A 602                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SF4 A 603                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SF4 A 604                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue FES A 605                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 4WW A 606                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MG A 607                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MG A 608                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MG A 609                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 610                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 611                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SF4 B 601                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SF4 B 602                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SF4 B 603                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SF4 B 604                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue FES B 605                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 4WW B 606                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MG B 607                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AE1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MG B 608                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4XDD   RELATED DB: PDB                                   
REMARK 900 4XDD CONTAINTS THE APO-FORM OF THE SAME ENZYME.                      
REMARK 900 RELATED ID: 4XDC   RELATED DB: PDB                                   
REMARK 900 4XDC CONTAINS THE SAME ENZYME WITH ITS NATURAL COFACTOR WITH AN AZA- 
REMARK 900 DIMETHYL-DITHIOLATE BRIDGING THE FE ATOMS IN THE ACTIVE SITE.        
REMARK 900 RELATED ID: 5BYQ   RELATED DB: PDB                                   
REMARK 900 5BYQ CONTAINS THE SAME ENZYME WITH A DIFFERENT SYNTHETIC COFACTOR    
REMARK 900 IN THE ACTIVE SITE WITH AN OXO-DIMETHYL-DITHIOLATE BRIDGING THE FE   
REMARK 900 ATOMS.                                                               
DBREF  5BYR A    1   574  UNP    P29166   PHF1_CLOPA       1    574             
DBREF  5BYR B    1   574  UNP    P29166   PHF1_CLOPA       1    574             
SEQADV 5BYR SER A  575  UNP  P29166              EXPRESSION TAG                 
SEQADV 5BYR ALA A  576  UNP  P29166              EXPRESSION TAG                 
SEQADV 5BYR TRP A  577  UNP  P29166              EXPRESSION TAG                 
SEQADV 5BYR SER A  578  UNP  P29166              EXPRESSION TAG                 
SEQADV 5BYR HIS A  579  UNP  P29166              EXPRESSION TAG                 
SEQADV 5BYR PRO A  580  UNP  P29166              EXPRESSION TAG                 
SEQADV 5BYR GLN A  581  UNP  P29166              EXPRESSION TAG                 
SEQADV 5BYR PHE A  582  UNP  P29166              EXPRESSION TAG                 
SEQADV 5BYR GLU A  583  UNP  P29166              EXPRESSION TAG                 
SEQADV 5BYR LYS A  584  UNP  P29166              EXPRESSION TAG                 
SEQADV 5BYR SER B  575  UNP  P29166              EXPRESSION TAG                 
SEQADV 5BYR ALA B  576  UNP  P29166              EXPRESSION TAG                 
SEQADV 5BYR TRP B  577  UNP  P29166              EXPRESSION TAG                 
SEQADV 5BYR SER B  578  UNP  P29166              EXPRESSION TAG                 
SEQADV 5BYR HIS B  579  UNP  P29166              EXPRESSION TAG                 
SEQADV 5BYR PRO B  580  UNP  P29166              EXPRESSION TAG                 
SEQADV 5BYR GLN B  581  UNP  P29166              EXPRESSION TAG                 
SEQADV 5BYR PHE B  582  UNP  P29166              EXPRESSION TAG                 
SEQADV 5BYR GLU B  583  UNP  P29166              EXPRESSION TAG                 
SEQADV 5BYR LYS B  584  UNP  P29166              EXPRESSION TAG                 
SEQRES   1 A  584  MET LYS THR ILE ILE ILE ASN GLY VAL GLN PHE ASN THR          
SEQRES   2 A  584  ASP GLU ASP THR THR ILE LEU LYS PHE ALA ARG ASP ASN          
SEQRES   3 A  584  ASN ILE ASP ILE SER ALA LEU CYS PHE LEU ASN ASN CYS          
SEQRES   4 A  584  ASN ASN ASP ILE ASN LYS CYS GLU ILE CYS THR VAL GLU          
SEQRES   5 A  584  VAL GLU GLY THR GLY LEU VAL THR ALA CYS ASP THR LEU          
SEQRES   6 A  584  ILE GLU ASP GLY MET ILE ILE ASN THR ASN SER ASP ALA          
SEQRES   7 A  584  VAL ASN GLU LYS ILE LYS SER ARG ILE SER GLN LEU LEU          
SEQRES   8 A  584  ASP ILE HIS GLU PHE LYS CYS GLY PRO CYS ASN ARG ARG          
SEQRES   9 A  584  GLU ASN CYS GLU PHE LEU LYS LEU VAL ILE LYS TYR LYS          
SEQRES  10 A  584  ALA ARG ALA SER LYS PRO PHE LEU PRO LYS ASP LYS THR          
SEQRES  11 A  584  GLU TYR VAL ASP GLU ARG SER LYS SER LEU THR VAL ASP          
SEQRES  12 A  584  ARG THR LYS CYS LEU LEU CYS GLY ARG CYS VAL ASN ALA          
SEQRES  13 A  584  CYS GLY LYS ASN THR GLU THR TYR ALA MET LYS PHE LEU          
SEQRES  14 A  584  ASN LYS ASN GLY LYS THR ILE ILE GLY ALA GLU ASP GLU          
SEQRES  15 A  584  LYS CYS PHE ASP ASP THR ASN CYS LEU LEU CYS GLY GLN          
SEQRES  16 A  584  CYS ILE ILE ALA CYS PRO VAL ALA ALA LEU SER GLU LYS          
SEQRES  17 A  584  SER HIS MET ASP ARG VAL LYS ASN ALA LEU ASN ALA PRO          
SEQRES  18 A  584  GLU LYS HIS VAL ILE VAL ALA MET ALA PRO SER VAL ARG          
SEQRES  19 A  584  ALA SER ILE GLY GLU LEU PHE ASN MET GLY PHE GLY VAL          
SEQRES  20 A  584  ASP VAL THR GLY LYS ILE TYR THR ALA LEU ARG GLN LEU          
SEQRES  21 A  584  GLY PHE ASP LYS ILE PHE ASP ILE ASN PHE GLY ALA ASP          
SEQRES  22 A  584  MET THR ILE MET GLU GLU ALA THR GLU LEU VAL GLN ARG          
SEQRES  23 A  584  ILE GLU ASN ASN GLY PRO PHE PRO MET PHE THR SER CYS          
SEQRES  24 A  584  CYS PRO GLY TRP VAL ARG GLN ALA GLU ASN TYR TYR PRO          
SEQRES  25 A  584  GLU LEU LEU ASN ASN LEU SER SER ALA LYS SER PRO GLN          
SEQRES  26 A  584  GLN ILE PHE GLY THR ALA SER LYS THR TYR TYR PRO SER          
SEQRES  27 A  584  ILE SER GLY LEU ASP PRO LYS ASN VAL PHE THR VAL THR          
SEQRES  28 A  584  VAL MET PRO CYS THR SER LYS LYS PHE GLU ALA ASP ARG          
SEQRES  29 A  584  PRO GLN MET GLU LYS ASP GLY LEU ARG ASP ILE ASP ALA          
SEQRES  30 A  584  VAL ILE THR THR ARG GLU LEU ALA LYS MET ILE LYS ASP          
SEQRES  31 A  584  ALA LYS ILE PRO PHE ALA LYS LEU GLU ASP SER GLU ALA          
SEQRES  32 A  584  ASP PRO ALA MET GLY GLU TYR SER GLY ALA GLY ALA ILE          
SEQRES  33 A  584  PHE GLY ALA THR GLY GLY VAL MET GLU ALA ALA LEU ARG          
SEQRES  34 A  584  SER ALA LYS ASP PHE ALA GLU ASN ALA GLU LEU GLU ASP          
SEQRES  35 A  584  ILE GLU TYR LYS GLN VAL ARG GLY LEU ASN GLY ILE LYS          
SEQRES  36 A  584  GLU ALA GLU VAL GLU ILE ASN ASN ASN LYS TYR ASN VAL          
SEQRES  37 A  584  ALA VAL ILE ASN GLY ALA SER ASN LEU PHE LYS PHE MET          
SEQRES  38 A  584  LYS SER GLY MET ILE ASN GLU LYS GLN TYR HIS PHE ILE          
SEQRES  39 A  584  GLU VAL MET ALA CYS HIS GLY GLY CYS VAL ASN GLY GLY          
SEQRES  40 A  584  GLY GLN PRO HIS VAL ASN PRO LYS ASP LEU GLU LYS VAL          
SEQRES  41 A  584  ASP ILE LYS LYS VAL ARG ALA SER VAL LEU TYR ASN GLN          
SEQRES  42 A  584  ASP GLU HIS LEU SER LYS ARG LYS SER HIS GLU ASN THR          
SEQRES  43 A  584  ALA LEU VAL LYS MET TYR GLN ASN TYR PHE GLY LYS PRO          
SEQRES  44 A  584  GLY GLU GLY ARG ALA HIS GLU ILE LEU HIS PHE LYS TYR          
SEQRES  45 A  584  LYS LYS SER ALA TRP SER HIS PRO GLN PHE GLU LYS              
SEQRES   1 B  584  MET LYS THR ILE ILE ILE ASN GLY VAL GLN PHE ASN THR          
SEQRES   2 B  584  ASP GLU ASP THR THR ILE LEU LYS PHE ALA ARG ASP ASN          
SEQRES   3 B  584  ASN ILE ASP ILE SER ALA LEU CYS PHE LEU ASN ASN CYS          
SEQRES   4 B  584  ASN ASN ASP ILE ASN LYS CYS GLU ILE CYS THR VAL GLU          
SEQRES   5 B  584  VAL GLU GLY THR GLY LEU VAL THR ALA CYS ASP THR LEU          
SEQRES   6 B  584  ILE GLU ASP GLY MET ILE ILE ASN THR ASN SER ASP ALA          
SEQRES   7 B  584  VAL ASN GLU LYS ILE LYS SER ARG ILE SER GLN LEU LEU          
SEQRES   8 B  584  ASP ILE HIS GLU PHE LYS CYS GLY PRO CYS ASN ARG ARG          
SEQRES   9 B  584  GLU ASN CYS GLU PHE LEU LYS LEU VAL ILE LYS TYR LYS          
SEQRES  10 B  584  ALA ARG ALA SER LYS PRO PHE LEU PRO LYS ASP LYS THR          
SEQRES  11 B  584  GLU TYR VAL ASP GLU ARG SER LYS SER LEU THR VAL ASP          
SEQRES  12 B  584  ARG THR LYS CYS LEU LEU CYS GLY ARG CYS VAL ASN ALA          
SEQRES  13 B  584  CYS GLY LYS ASN THR GLU THR TYR ALA MET LYS PHE LEU          
SEQRES  14 B  584  ASN LYS ASN GLY LYS THR ILE ILE GLY ALA GLU ASP GLU          
SEQRES  15 B  584  LYS CYS PHE ASP ASP THR ASN CYS LEU LEU CYS GLY GLN          
SEQRES  16 B  584  CYS ILE ILE ALA CYS PRO VAL ALA ALA LEU SER GLU LYS          
SEQRES  17 B  584  SER HIS MET ASP ARG VAL LYS ASN ALA LEU ASN ALA PRO          
SEQRES  18 B  584  GLU LYS HIS VAL ILE VAL ALA MET ALA PRO SER VAL ARG          
SEQRES  19 B  584  ALA SER ILE GLY GLU LEU PHE ASN MET GLY PHE GLY VAL          
SEQRES  20 B  584  ASP VAL THR GLY LYS ILE TYR THR ALA LEU ARG GLN LEU          
SEQRES  21 B  584  GLY PHE ASP LYS ILE PHE ASP ILE ASN PHE GLY ALA ASP          
SEQRES  22 B  584  MET THR ILE MET GLU GLU ALA THR GLU LEU VAL GLN ARG          
SEQRES  23 B  584  ILE GLU ASN ASN GLY PRO PHE PRO MET PHE THR SER CYS          
SEQRES  24 B  584  CYS PRO GLY TRP VAL ARG GLN ALA GLU ASN TYR TYR PRO          
SEQRES  25 B  584  GLU LEU LEU ASN ASN LEU SER SER ALA LYS SER PRO GLN          
SEQRES  26 B  584  GLN ILE PHE GLY THR ALA SER LYS THR TYR TYR PRO SER          
SEQRES  27 B  584  ILE SER GLY LEU ASP PRO LYS ASN VAL PHE THR VAL THR          
SEQRES  28 B  584  VAL MET PRO CYS THR SER LYS LYS PHE GLU ALA ASP ARG          
SEQRES  29 B  584  PRO GLN MET GLU LYS ASP GLY LEU ARG ASP ILE ASP ALA          
SEQRES  30 B  584  VAL ILE THR THR ARG GLU LEU ALA LYS MET ILE LYS ASP          
SEQRES  31 B  584  ALA LYS ILE PRO PHE ALA LYS LEU GLU ASP SER GLU ALA          
SEQRES  32 B  584  ASP PRO ALA MET GLY GLU TYR SER GLY ALA GLY ALA ILE          
SEQRES  33 B  584  PHE GLY ALA THR GLY GLY VAL MET GLU ALA ALA LEU ARG          
SEQRES  34 B  584  SER ALA LYS ASP PHE ALA GLU ASN ALA GLU LEU GLU ASP          
SEQRES  35 B  584  ILE GLU TYR LYS GLN VAL ARG GLY LEU ASN GLY ILE LYS          
SEQRES  36 B  584  GLU ALA GLU VAL GLU ILE ASN ASN ASN LYS TYR ASN VAL          
SEQRES  37 B  584  ALA VAL ILE ASN GLY ALA SER ASN LEU PHE LYS PHE MET          
SEQRES  38 B  584  LYS SER GLY MET ILE ASN GLU LYS GLN TYR HIS PHE ILE          
SEQRES  39 B  584  GLU VAL MET ALA CYS HIS GLY GLY CYS VAL ASN GLY GLY          
SEQRES  40 B  584  GLY GLN PRO HIS VAL ASN PRO LYS ASP LEU GLU LYS VAL          
SEQRES  41 B  584  ASP ILE LYS LYS VAL ARG ALA SER VAL LEU TYR ASN GLN          
SEQRES  42 B  584  ASP GLU HIS LEU SER LYS ARG LYS SER HIS GLU ASN THR          
SEQRES  43 B  584  ALA LEU VAL LYS MET TYR GLN ASN TYR PHE GLY LYS PRO          
SEQRES  44 B  584  GLY GLU GLY ARG ALA HIS GLU ILE LEU HIS PHE LYS TYR          
SEQRES  45 B  584  LYS LYS SER ALA TRP SER HIS PRO GLN PHE GLU LYS              
HET    SF4  A 601       8                                                       
HET    SF4  A 602       8                                                       
HET    SF4  A 603       8                                                       
HET    SF4  A 604       8                                                       
HET    FES  A 605       4                                                       
HET    4WW  A 606      17                                                       
HET     MG  A 607       1                                                       
HET     MG  A 608       1                                                       
HET     MG  A 609       1                                                       
HET    GOL  A 610      14                                                       
HET    GOL  A 611      14                                                       
HET    SF4  B 601       8                                                       
HET    SF4  B 602       8                                                       
HET    SF4  B 603       8                                                       
HET    SF4  B 604       8                                                       
HET    FES  B 605       4                                                       
HET    4WW  B 606      17                                                       
HET     MG  B 607       1                                                       
HET     MG  B 608       1                                                       
HETNAM     SF4 IRON/SULFUR CLUSTER                                              
HETNAM     FES FE2/S2 (INORGANIC) CLUSTER                                       
HETNAM     4WW BIS(CYANIDO-KAPPAC)(DICARBONYL)-MU-(OXOMETHYLIDENE)[MU-          
HETNAM   2 4WW  PROPANE-1,3-BIS(THIOLATE)-1KAPPA~2~S~1~,                        
HETNAM   3 4WW  S~3~:2KAPPA~2~S~1~,S~3~]DIIRON(2+)                              
HETNAM      MG MAGNESIUM ION                                                    
HETNAM     GOL GLYCEROL                                                         
HETSYN     4WW PROPANE-DITHIOLATO-BRIDGED [2FE2S] CLUSTER                       
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   3  SF4    8(FE4 S4)                                                    
FORMUL   7  FES    2(FE2 S2)                                                    
FORMUL   8  4WW    2(C8 H6 FE2 N2 O3 S2 2+)                                     
FORMUL   9   MG    5(MG 2+)                                                     
FORMUL  12  GOL    2(C3 H8 O3)                                                  
FORMUL  22  HOH   *843(H2 O)                                                    
HELIX    1 AA1 THR A   18  ASP A   25  1                                   8    
HELIX    2 AA2 CYS A   62  THR A   64  5                                   3    
HELIX    3 AA3 SER A   76  ASP A   92  1                                  17    
HELIX    4 AA4 CYS A  107  LYS A  117  1                                  11    
HELIX    5 AA5 ASP A  128  GLU A  131  5                                   4    
HELIX    6 AA6 GLY A  151  GLU A  162  1                                  12    
HELIX    7 AA7 ALA A  179  LYS A  183  5                                   5    
HELIX    8 AA8 CYS A  184  THR A  188  5                                   5    
HELIX    9 AA9 GLY A  194  CYS A  200  1                                   7    
HELIX   10 AB1 HIS A  210  ALA A  220  1                                  11    
HELIX   11 AB2 PRO A  231  ASN A  242  5                                  12    
HELIX   12 AB3 VAL A  249  LEU A  260  1                                  12    
HELIX   13 AB4 ILE A  268  ASN A  289  1                                  22    
HELIX   14 AB5 CYS A  300  TYR A  311  1                                  12    
HELIX   15 AB6 PRO A  312  LEU A  318  5                                   7    
HELIX   16 AB7 SER A  323  LYS A  333  1                                  11    
HELIX   17 AB8 THR A  334  ILE A  339  1                                   6    
HELIX   18 AB9 ASP A  343  LYS A  345  5                                   3    
HELIX   19 AC1 THR A  356  ASP A  363  1                                   8    
HELIX   20 AC2 THR A  381  ALA A  391  1                                  11    
HELIX   21 AC3 PRO A  394  LEU A  398  5                                   5    
HELIX   22 AC4 ASP A  404  GLY A  408  5                                   5    
HELIX   23 AC5 SER A  411  ILE A  416  1                                   6    
HELIX   24 AC6 PHE A  417  ALA A  419  5                                   3    
HELIX   25 AC7 GLY A  421  ASN A  437  1                                  17    
HELIX   26 AC8 TYR A  445  ARG A  449  5                                   5    
HELIX   27 AC9 GLY A  473  SER A  483  1                                  11    
HELIX   28 AD1 GLY A  484  GLU A  488  5                                   5    
HELIX   29 AD2 GLY A  502  GLY A  506  5                                   5    
HELIX   30 AD3 ASN A  513  VAL A  520  1                                   8    
HELIX   31 AD4 ASP A  521  LEU A  537  1                                  17    
HELIX   32 AD5 LYS A  541  GLU A  544  5                                   4    
HELIX   33 AD6 ASN A  545  TYR A  555  1                                  11    
HELIX   34 AD7 GLU A  561  HIS A  569  1                                   9    
HELIX   35 AD8 THR B   18  ASN B   26  1                                   9    
HELIX   36 AD9 CYS B   62  THR B   64  5                                   3    
HELIX   37 AE1 SER B   76  ASP B   92  1                                  17    
HELIX   38 AE2 CYS B  107  LYS B  117  1                                  11    
HELIX   39 AE3 ASP B  128  GLU B  131  5                                   4    
HELIX   40 AE4 GLY B  151  THR B  161  1                                  11    
HELIX   41 AE5 ALA B  179  LYS B  183  5                                   5    
HELIX   42 AE6 CYS B  184  THR B  188  5                                   5    
HELIX   43 AE7 GLY B  194  CYS B  200  1                                   7    
HELIX   44 AE8 HIS B  210  ALA B  220  1                                  11    
HELIX   45 AE9 PRO B  231  ASN B  242  5                                  12    
HELIX   46 AF1 VAL B  249  GLY B  261  1                                  13    
HELIX   47 AF2 ILE B  268  ASN B  289  1                                  22    
HELIX   48 AF3 CYS B  300  TYR B  311  1                                  12    
HELIX   49 AF4 PRO B  312  LEU B  318  5                                   7    
HELIX   50 AF5 SER B  323  LYS B  333  1                                  11    
HELIX   51 AF6 THR B  334  GLY B  341  1                                   8    
HELIX   52 AF7 ASP B  343  LYS B  345  5                                   3    
HELIX   53 AF8 THR B  356  ASP B  363  1                                   8    
HELIX   54 AF9 THR B  381  ALA B  391  1                                  11    
HELIX   55 AG1 PRO B  394  LEU B  398  5                                   5    
HELIX   56 AG2 ASP B  404  GLY B  408  5                                   5    
HELIX   57 AG3 SER B  411  ILE B  416  1                                   6    
HELIX   58 AG4 PHE B  417  ALA B  419  5                                   3    
HELIX   59 AG5 GLY B  421  ASN B  437  1                                  17    
HELIX   60 AG6 TYR B  445  ARG B  449  5                                   5    
HELIX   61 AG7 GLY B  473  SER B  483  1                                  11    
HELIX   62 AG8 GLY B  484  GLU B  488  5                                   5    
HELIX   63 AG9 GLY B  502  GLY B  506  5                                   5    
HELIX   64 AH1 ASN B  513  VAL B  520  1                                   8    
HELIX   65 AH2 ASP B  521  LEU B  537  1                                  17    
HELIX   66 AH3 LYS B  541  GLU B  544  5                                   4    
HELIX   67 AH4 ASN B  545  TYR B  555  1                                  11    
HELIX   68 AH5 GLU B  561  LEU B  568  1                                   8    
SHEET    1 AA1 5 VAL A   9  ASN A  12  0                                        
SHEET    2 AA1 5 THR A   3  ILE A   6 -1  N  ILE A   4   O  PHE A  11           
SHEET    3 AA1 5 ILE A  71  ASN A  73  1  O  ILE A  72   N  ILE A   5           
SHEET    4 AA1 5 THR A  50  VAL A  53 -1  N  GLU A  52   O  ASN A  73           
SHEET    5 AA1 5 GLY A  57  THR A  60 -1  O  GLY A  57   N  VAL A  53           
SHEET    1 AA2 3 VAL A 133  ASP A 134  0                                        
SHEET    2 AA2 3 LEU A 140  ASP A 143 -1  O  VAL A 142   N  ASP A 134           
SHEET    3 AA2 3 LEU A 205  GLU A 207 -1  O  SER A 206   N  THR A 141           
SHEET    1 AA3 2 LYS A 167  LYS A 171  0                                        
SHEET    2 AA3 2 LYS A 174  GLY A 178 -1  O  LYS A 174   N  LYS A 171           
SHEET    1 AA4 4 LYS A 264  ASP A 267  0                                        
SHEET    2 AA4 4 HIS A 224  MET A 229  1  N  VAL A 227   O  PHE A 266           
SHEET    3 AA4 4 VAL A 347  MET A 353  1  O  PHE A 348   N  HIS A 224           
SHEET    4 AA4 4 ALA A 377  THR A 380  1  O  ILE A 379   N  THR A 351           
SHEET    1 AA5 4 MET A 295  PHE A 296  0                                        
SHEET    2 AA5 4 PHE A 493  MET A 497  1  O  ILE A 494   N  MET A 295           
SHEET    3 AA5 4 ASN A 464  ASN A 472  1  N  ILE A 471   O  GLU A 495           
SHEET    4 AA5 4 ILE A 454  ILE A 461 -1  N  VAL A 459   O  TYR A 466           
SHEET    1 AA6 2 GLU A 368  LYS A 369  0                                        
SHEET    2 AA6 2 LEU A 372  ARG A 373 -1  O  LEU A 372   N  LYS A 369           
SHEET    1 AA7 5 GLN B  10  ASN B  12  0                                        
SHEET    2 AA7 5 THR B   3  ILE B   6 -1  N  ILE B   4   O  PHE B  11           
SHEET    3 AA7 5 ILE B  71  ASN B  73  1  O  ILE B  72   N  ILE B   5           
SHEET    4 AA7 5 THR B  50  VAL B  53 -1  N  GLU B  52   O  ASN B  73           
SHEET    5 AA7 5 GLY B  57  THR B  60 -1  O  VAL B  59   N  VAL B  51           
SHEET    1 AA8 3 VAL B 133  ASP B 134  0                                        
SHEET    2 AA8 3 LEU B 140  ASP B 143 -1  O  VAL B 142   N  ASP B 134           
SHEET    3 AA8 3 LEU B 205  GLU B 207 -1  O  SER B 206   N  THR B 141           
SHEET    1 AA9 2 LYS B 167  LYS B 171  0                                        
SHEET    2 AA9 2 LYS B 174  GLY B 178 -1  O  LYS B 174   N  LYS B 171           
SHEET    1 AB1 4 LYS B 264  ASP B 267  0                                        
SHEET    2 AB1 4 HIS B 224  MET B 229  1  N  VAL B 227   O  PHE B 266           
SHEET    3 AB1 4 VAL B 347  MET B 353  1  O  VAL B 350   N  ILE B 226           
SHEET    4 AB1 4 ALA B 377  THR B 380  1  O  ILE B 379   N  THR B 351           
SHEET    1 AB2 4 MET B 295  PHE B 296  0                                        
SHEET    2 AB2 4 PHE B 493  MET B 497  1  O  ILE B 494   N  MET B 295           
SHEET    3 AB2 4 LYS B 465  ASN B 472  1  N  ILE B 471   O  GLU B 495           
SHEET    4 AB2 4 ILE B 454  GLU B 460 -1  N  LYS B 455   O  VAL B 470           
SHEET    1 AB3 2 GLU B 368  LYS B 369  0                                        
SHEET    2 AB3 2 LEU B 372  ARG B 373 -1  O  LEU B 372   N  LYS B 369           
LINK         SG  CYS A  34                FE2  FES A 605     1555   1555  2.31  
LINK         OD1 ASN A  40                MG    MG A 609     1555   1555  2.08  
LINK         OD1 ASP A  42                MG    MG A 609     1555   1555  1.95  
LINK         SG  CYS A  46                FE2  FES A 605     1555   1555  2.38  
LINK         SG  CYS A  49                FE1  FES A 605     1555   1555  2.32  
LINK         SG  CYS A  62                FE1  FES A 605     1555   1555  2.34  
LINK         NE2 HIS A  94                FE1  SF4 A 604     1555   1555  2.18  
LINK         SG  CYS A  98                FE4  SF4 A 604     1555   1555  2.40  
LINK         SG  CYS A 101                FE3  SF4 A 604     1555   1555  2.37  
LINK         SG  CYS A 107                FE2  SF4 A 604     1555   1555  2.33  
LINK         SG  CYS A 147                FE3  SF4 A 603     1555   1555  2.34  
LINK         SG  CYS A 150                FE2  SF4 A 603     1555   1555  2.37  
LINK         SG  CYS A 153                FE4  SF4 A 603     1555   1555  2.23  
LINK         SG  CYS A 157                FE2  SF4 A 602     1555   1555  2.32  
LINK         SG  CYS A 190                FE4  SF4 A 602     1555   1555  2.32  
LINK         SG  CYS A 193                FE1  SF4 A 602     1555   1555  2.31  
LINK         SG  CYS A 196                FE3  SF4 A 602     1555   1555  2.28  
LINK         SG  CYS A 200                FE1  SF4 A 603     1555   1555  2.38  
LINK         O   LEU A 218                MG    MG A 607     1555   1555  2.06  
LINK         SG  CYS A 300                FE3  SF4 A 601     1555   1555  2.26  
LINK         OG  SER A 320                MG    MG A 608     1555   1555  2.76  
LINK         SG  CYS A 355                FE1  SF4 A 601     1555   1555  2.32  
LINK         SG  CYS A 499                FE2  SF4 A 601     1555   1555  2.35  
LINK         SG  CYS A 503                FE4  SF4 A 601     1555   1555  2.37  
LINK         SG  CYS A 503                FE1  4WW A 606     1555   1555  2.41  
LINK         SG  CYS B  34                FE2  FES B 605     1555   1555  2.33  
LINK         OD1 ASN B  40                MG    MG B 608     1555   1555  2.11  
LINK         OD1 ASP B  42                MG    MG B 608     1555   1555  1.99  
LINK         SG  CYS B  46                FE2  FES B 605     1555   1555  2.33  
LINK         SG  CYS B  49                FE1  FES B 605     1555   1555  2.43  
LINK         SG  CYS B  62                FE1  FES B 605     1555   1555  2.41  
LINK         NE2 HIS B  94                FE1  SF4 B 604     1555   1555  2.15  
LINK         SG  CYS B  98                FE4  SF4 B 604     1555   1555  2.37  
LINK         SG  CYS B 101                FE3  SF4 B 604     1555   1555  2.33  
LINK         SG  CYS B 107                FE2  SF4 B 604     1555   1555  2.24  
LINK         SG  CYS B 147                FE3  SF4 B 603     1555   1555  2.28  
LINK         SG  CYS B 150                FE2  SF4 B 603     1555   1555  2.37  
LINK         SG  CYS B 153                FE4  SF4 B 603     1555   1555  2.28  
LINK         SG  CYS B 157                FE2  SF4 B 602     1555   1555  2.30  
LINK         SG  CYS B 190                FE4  SF4 B 602     1555   1555  2.30  
LINK         SG  CYS B 193                FE1  SF4 B 602     1555   1555  2.34  
LINK         SG  CYS B 196                FE3  SF4 B 602     1555   1555  2.31  
LINK         SG  CYS B 200                FE1  SF4 B 603     1555   1555  2.29  
LINK         O   LEU B 218                MG    MG B 607     1555   1555  2.12  
LINK         SG  CYS B 300                FE3  SF4 B 601     1555   1555  2.27  
LINK         SG  CYS B 355                FE1  SF4 B 601     1555   1555  2.31  
LINK         SG  CYS B 499                FE2  SF4 B 601     1555   1555  2.31  
LINK         SG  CYS B 503                FE1  4WW B 606     1555   1555  2.36  
LINK         SG  CYS B 503                FE4  SF4 B 601     1555   1555  2.38  
LINK        MG    MG A 607                 O   HOH A 743     1555   1555  2.12  
LINK        MG    MG A 607                 O   HOH A 777     1555   1555  2.06  
LINK        MG    MG A 607                 O   HOH A 823     1555   1555  1.98  
LINK        MG    MG A 607                 O   HOH A 923     1555   1555  2.24  
LINK        MG    MG A 607                 O   HOH A 795     1555   1555  2.15  
LINK        MG    MG A 608                 O   HOH A 749     1555   1555  2.12  
LINK        MG    MG A 608                 O   HOH A 724     1555   1555  2.70  
LINK        MG    MG A 609                 O   HOH A 931     1555   1555  2.29  
LINK        MG    MG A 609                 O   HOH A 943     1555   1555  2.25  
LINK        MG    MG A 609                 O   HOH A 769     1555   1555  2.07  
LINK        MG    MG A 609                 O   HOH A 933     1555   1555  1.94  
LINK        MG    MG B 607                 O   HOH B 720     1555   1555  1.98  
LINK        MG    MG B 607                 O   HOH B 891     1555   1555  2.17  
LINK        MG    MG B 607                 O   HOH B 929     1555   1555  2.14  
LINK        MG    MG B 607                 O   HOH B 752     1555   1555  2.10  
LINK        MG    MG B 607                 O   HOH B 787     1555   1555  2.26  
LINK        MG    MG B 608                 O   HOH B 868     1555   1555  2.15  
LINK        MG    MG B 608                 O   HOH B 914     1555   1555  2.03  
LINK        MG    MG B 608                 O   HOH B 815     1555   1555  2.17  
LINK        MG    MG B 608                 O   HOH B 884     1555   1555  2.09  
CISPEP   1 GLY A  291    PRO A  292          0        -9.79                     
CISPEP   2 PHE A  293    PRO A  294          0        -5.05                     
CISPEP   3 GLY B  291    PRO B  292          0        -1.73                     
CISPEP   4 PHE B  293    PRO B  294          0        -8.92                     
SITE     1 AC1  7 CYS A 300  PRO A 301  CYS A 355  CYS A 499                    
SITE     2 AC1  7 CYS A 503  GLY A 506  4WW A 606                               
SITE     1 AC2  9 CYS A 157  THR A 163  MET A 166  CYS A 190                    
SITE     2 AC2  9 LEU A 191  LEU A 192  CYS A 193  GLY A 194                    
SITE     3 AC2  9 CYS A 196                                                     
SITE     1 AC3 10 CYS A 147  LEU A 148  LEU A 149  CYS A 150                    
SITE     2 AC3 10 GLY A 151  CYS A 153  CYS A 200  VAL A 202                    
SITE     3 AC3 10 ALA A 204  LEU A 205                                          
SITE     1 AC4 10 HIS A  94  GLU A  95  PHE A  96  LYS A  97                    
SITE     2 AC4 10 CYS A  98  CYS A 101  CYS A 107  LYS A 146                    
SITE     3 AC4 10 VAL A 202  ALA A 203                                          
SITE     1 AC5  7 LEU A  33  CYS A  34  PHE A  35  CYS A  46                    
SITE     2 AC5  7 GLU A  47  CYS A  49  CYS A  62                               
SITE     1 AC6 15 ALA A 230  PRO A 231  SER A 232  ILE A 268                    
SITE     2 AC6 15 ALA A 272  CYS A 299  PRO A 324  GLN A 325                    
SITE     3 AC6 15 MET A 353  PRO A 354  CYS A 355  LYS A 358                    
SITE     4 AC6 15 PHE A 417  CYS A 503  SF4 A 601                               
SITE     1 AC7  6 LEU A 218  HOH A 743  HOH A 777  HOH A 795                    
SITE     2 AC7  6 HOH A 823  HOH A 923                                          
SITE     1 AC8  7 GLU A 282  SER A 320  HIS A 565  HIS A 569                    
SITE     2 AC8  7 HOH A 708  HOH A 724  HOH A 749                               
SITE     1 AC9  6 ASN A  40  ASP A  42  HOH A 769  HOH A 931                    
SITE     2 AC9  6 HOH A 933  HOH A 943                                          
SITE     1 AD1  7 LYS A 223  LYS A 333  LYS A 345  VAL A 347                    
SITE     2 AD1  7 LEU A 372  ARG A 373  ASP A 376                               
SITE     1 AD2  4 GLU A 444  TYR A 445  LYS A 446  GLN A 447                    
SITE     1 AD3  7 CYS B 300  PRO B 301  CYS B 355  CYS B 499                    
SITE     2 AD3  7 CYS B 503  GLY B 506  4WW B 606                               
SITE     1 AD4  9 CYS B 157  THR B 163  MET B 166  CYS B 190                    
SITE     2 AD4  9 LEU B 191  LEU B 192  CYS B 193  GLY B 194                    
SITE     3 AD4  9 CYS B 196                                                     
SITE     1 AD5 10 CYS B 147  LEU B 148  LEU B 149  CYS B 150                    
SITE     2 AD5 10 GLY B 151  CYS B 153  CYS B 200  VAL B 202                    
SITE     3 AD5 10 ALA B 204  LEU B 205                                          
SITE     1 AD6 10 HIS B  94  GLU B  95  PHE B  96  LYS B  97                    
SITE     2 AD6 10 CYS B  98  CYS B 101  CYS B 107  LYS B 146                    
SITE     3 AD6 10 VAL B 202  ALA B 203                                          
SITE     1 AD7  8 LEU B  33  CYS B  34  PHE B  35  LYS B  45                    
SITE     2 AD7  8 CYS B  46  GLU B  47  CYS B  49  CYS B  62                    
SITE     1 AD8 16 ALA B 230  PRO B 231  SER B 232  ILE B 268                    
SITE     2 AD8 16 ALA B 272  CYS B 299  PRO B 324  GLN B 325                    
SITE     3 AD8 16 MET B 353  PRO B 354  CYS B 355  LYS B 358                    
SITE     4 AD8 16 PHE B 417  MET B 497  CYS B 503  SF4 B 601                    
SITE     1 AD9  6 LEU B 218  HOH B 720  HOH B 752  HOH B 787                    
SITE     2 AD9  6 HOH B 891  HOH B 929                                          
SITE     1 AE1  6 ASN B  40  ASP B  42  HOH B 815  HOH B 868                    
SITE     2 AE1  6 HOH B 884  HOH B 914                                          
CRYST1   87.470   72.070  102.710  90.00 100.86  90.00 P 1 21 1      4          
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      0.011432  0.000000  0.002192        0.00000                         
SCALE2      0.000000  0.013875  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009914        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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