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Database: PDB
Entry: 5OEF
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Original site: 5OEF 
HEADER    OXIDOREDUCTASE                          07-JUL-17   5OEF              
TITLE     ACTIVE SEMISYNTHETIC [FEFE]-HYDROGENASE CPI WITH AZA-DISELENATO-      
TITLE    2 BRIDGED [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                                     
KEYWDS    HYDROGENASE, H-CLUSTER, OXIDOREDUCTASE                                
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    L.KERTESS,J.ESSELBORN,T.HAPPE,E.HOFMANN                               
REVDAT   3   20-DEC-17 5OEF    1       JRNL                                     
REVDAT   2   06-DEC-17 5OEF    1       JRNL                                     
REVDAT   1   29-NOV-17 5OEF    0                                                
JRNL        AUTH   L.KERTESS,F.WITTKAMP,C.SOMMER,J.ESSELBORN,O.RUDIGER,         
JRNL        AUTH 2 E.J.REIJERSE,E.HOFMANN,W.LUBITZ,M.WINKLER,T.HAPPE,U.P.APFEL  
JRNL        TITL   CHALCOGENIDE SUBSTITUTION IN THE [2FE] CLUSTER OF            
JRNL        TITL 2 [FEFE]-HYDROGENASES CONSERVES HIGH ENZYMATIC ACTIVITY.       
JRNL        REF    DALTON TRANS                  V.  46 16947 2017              
JRNL        REFN                   ESSN 1477-9234                               
JRNL        PMID   29177350                                                     
JRNL        DOI    10.1039/C7DT03785F                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.05 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.9_1692                                      
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 : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.05                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 47.46                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.360                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.4                           
REMARK   3   NUMBER OF REFLECTIONS             : 162222                         
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.234                           
REMARK   3   R VALUE            (WORKING SET) : 0.232                           
REMARK   3   FREE R VALUE                     : 0.269                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.060                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 8202                            
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 47.4709 -  6.3649    0.97     5032   243  0.1894 0.1953        
REMARK   3     2  6.3649 -  5.0538    0.99     5065   312  0.1912 0.1959        
REMARK   3     3  5.0538 -  4.4155    0.99     5170   261  0.1871 0.2086        
REMARK   3     4  4.4155 -  4.0120    0.99     5134   271  0.1786 0.2138        
REMARK   3     5  4.0120 -  3.7246    0.99     5128   262  0.1972 0.2374        
REMARK   3     6  3.7246 -  3.5051    0.99     5096   264  0.2079 0.2618        
REMARK   3     7  3.5051 -  3.3296    0.99     5118   308  0.2180 0.2842        
REMARK   3     8  3.3296 -  3.1847    1.00     5145   301  0.2386 0.3171        
REMARK   3     9  3.1847 -  3.0621    0.99     5110   289  0.2432 0.2718        
REMARK   3    10  3.0621 -  2.9565    0.99     5182   225  0.2449 0.3006        
REMARK   3    11  2.9565 -  2.8640    1.00     5158   248  0.2414 0.2666        
REMARK   3    12  2.8640 -  2.7822    1.00     5166   275  0.2423 0.2817        
REMARK   3    13  2.7822 -  2.7089    1.00     5105   300  0.2557 0.2881        
REMARK   3    14  2.7089 -  2.6428    1.00     5145   270  0.2539 0.3081        
REMARK   3    15  2.6428 -  2.5828    0.99     5108   261  0.2637 0.2942        
REMARK   3    16  2.5828 -  2.5278    1.00     5124   294  0.2521 0.3132        
REMARK   3    17  2.5278 -  2.4772    1.00     5172   248  0.2640 0.3136        
REMARK   3    18  2.4772 -  2.4305    1.00     5149   285  0.2674 0.3014        
REMARK   3    19  2.4305 -  2.3871    1.00     5144   266  0.2586 0.2949        
REMARK   3    20  2.3871 -  2.3466    1.00     5143   260  0.2585 0.3010        
REMARK   3    21  2.3466 -  2.3088    0.99     5141   309  0.2652 0.3135        
REMARK   3    22  2.3088 -  2.2733    0.99     5134   266  0.2730 0.3204        
REMARK   3    23  2.2733 -  2.2398    1.00     5139   273  0.2857 0.3137        
REMARK   3    24  2.2398 -  2.2083    1.00     5099   275  0.2927 0.3415        
REMARK   3    25  2.2083 -  2.1784    1.00     5180   273  0.3152 0.3591        
REMARK   3    26  2.1784 -  2.1501    1.00     5086   272  0.3084 0.3202        
REMARK   3    27  2.1501 -  2.1233    1.00     5259   277  0.3232 0.3442        
REMARK   3    28  2.1233 -  2.0977    0.99     5105   267  0.3350 0.3734        
REMARK   3    29  2.0977 -  2.0733    1.00     5054   272  0.3280 0.4010        
REMARK   3    30  2.0733 -  2.0500    0.99     5229   275  0.3353 0.3568        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
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)     : 0.290            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 30.440           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 35.10                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 39.10                          
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      :  0.004           9266                                  
REMARK   3   ANGLE     :  0.594          12451                                  
REMARK   3   CHIRALITY :  0.026           1358                                  
REMARK   3   PLANARITY :  0.002           1610                                  
REMARK   3   DIHEDRAL  : 11.578           3455                                  
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 5OEF COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 07-JUL-17.                  
REMARK 100 THE DEPOSITION ID IS D_1200005663.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 29-SEP-16                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : BM30A                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9797                             
REMARK 200  MONOCHROMATOR                  : CRYSTAL                            
REMARK 200  OPTICS                         : MIRROR                             
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 162396                             
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.050                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 47.500                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.5                               
REMARK 200  DATA REDUNDANCY                : 3.790                              
REMARK 200  R MERGE                    (I) : 0.14500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 7.1500                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.05                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.10                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.7                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.80                               
REMARK 200  R MERGE FOR SHELL          (I) : 1.03100                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.500                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: FOURIER SYNTHESIS            
REMARK 200 SOFTWARE USED: PHENIX                                                
REMARK 200 STARTING MODEL: 4XDC                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 52.26                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.52                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM MES PH 6.5, 0.2 M MGCL2 19 %      
REMARK 280  PEG 4000 21 % GLYCEROL, VAPOR DIFFUSION, HANGING DROP,              
REMARK 280  TEMPERATURE 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       36.44000            
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     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     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   O    ASP B    63     O    HOH B   701              2.19            
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      -69.01   -145.87                                   
REMARK 500    ASN A  44       67.15   -153.08                                   
REMARK 500    THR A  56      -42.69   -131.55                                   
REMARK 500    ASP A  63       13.16   -142.00                                   
REMARK 500    GLU A  95       98.96    -66.18                                   
REMARK 500    ASN A 106       52.33   -159.93                                   
REMARK 500    SER A 236      -41.09   -146.01                                   
REMARK 500    SER A 236      -38.91   -147.56                                   
REMARK 500    PHE A 266     -165.65   -109.34                                   
REMARK 500    SER A 298       20.26   -140.57                                   
REMARK 500    TYR A 310      -31.14   -132.04                                   
REMARK 500    THR A 334      -58.47   -126.30                                   
REMARK 500    SER A 340      -24.00   -141.76                                   
REMARK 500    MET A 407       29.70   -142.81                                   
REMARK 500    TYR A 445       77.05   -102.13                                   
REMARK 500    TYR A 555      -56.25   -126.76                                   
REMARK 500    ASP B  14       19.47   -162.93                                   
REMARK 500    ASP B  16       57.67   -111.15                                   
REMARK 500    ASN B  27       70.52     50.19                                   
REMARK 500    LEU B  33      -69.77   -138.98                                   
REMARK 500    ASN B  44       81.52   -156.03                                   
REMARK 500    CYS B  49       33.54    -88.43                                   
REMARK 500    ASP B  63       27.99   -145.37                                   
REMARK 500    ASN B  75       25.60   -151.56                                   
REMARK 500    ASN B 106       51.15   -144.84                                   
REMARK 500    ASN B 106       51.15   -145.24                                   
REMARK 500    VAL B 202     -166.81   -129.14                                   
REMARK 500    ALA B 203       34.99    -97.08                                   
REMARK 500    SER B 236      -41.68   -146.49                                   
REMARK 500    SER B 236      -40.27   -147.67                                   
REMARK 500    PHE B 266     -168.69   -116.15                                   
REMARK 500    THR B 334      -60.00   -127.69                                   
REMARK 500    TYR B 445       73.52   -108.63                                   
REMARK 500    TYR B 555      -60.93   -130.28                                   
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 A1071        DISTANCE =  5.92 ANGSTROMS                       
REMARK 525    HOH A1072        DISTANCE =  6.40 ANGSTROMS                       
REMARK 525    HOH A1073        DISTANCE =  6.75 ANGSTROMS                       
REMARK 525    HOH B1043        DISTANCE =  5.84 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 606  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  34   SG                                                     
REMARK 620 2 FES A 606   S1  107.2                                              
REMARK 620 3 FES A 606   S2  125.8 104.5                                        
REMARK 620 4 CYS A  46   SG  101.9 113.1 104.6                                  
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 ASN A  40   OD1                                                    
REMARK 620 2 ASP A  42   OD1  81.3                                              
REMARK 620 3 HOH A 793   O    76.4  77.0                                        
REMARK 620 4 HOH B 935   O   172.5 104.1  99.5                                  
REMARK 620 5 HOH A 864   O    88.4  80.5 154.5  97.6                            
REMARK 620 6 HOH A 884   O    86.1 167.1  97.7  88.3 101.7                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             FES A 606  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  49   SG                                                     
REMARK 620 2 FES A 606   S1  120.4                                              
REMARK 620 3 FES A 606   S2  111.8 104.4                                        
REMARK 620 4 CYS A  62   SG  101.7 107.4 111.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 605  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  94   NE2                                                    
REMARK 620 2 SF4 A 605   S2  128.7                                              
REMARK 620 3 SF4 A 605   S3  106.9 104.3                                        
REMARK 620 4 SF4 A 605   S4  106.0 104.3 104.3                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 605  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  98   SG                                                     
REMARK 620 2 SF4 A 605   S1  117.6                                              
REMARK 620 3 SF4 A 605   S2  107.4 104.4                                        
REMARK 620 4 SF4 A 605   S3  117.5 104.1 104.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 605  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 101   SG                                                     
REMARK 620 2 SF4 A 605   S1   99.1                                              
REMARK 620 3 SF4 A 605   S2  128.9 104.4                                        
REMARK 620 4 SF4 A 605   S4  112.6 104.4 104.6                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 605  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 107   SG                                                     
REMARK 620 2 SF4 A 605   S1  122.3                                              
REMARK 620 3 SF4 A 605   S3  103.5 104.3                                        
REMARK 620 4 SF4 A 605   S4  116.1 104.3 104.4                                  
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 147   SG                                                     
REMARK 620 2 SF4 A 604   S1   99.3                                              
REMARK 620 3 SF4 A 604   S2  111.3 104.6                                        
REMARK 620 4 SF4 A 604   S4  130.2 104.5 104.0                                  
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 150   SG                                                     
REMARK 620 2 SF4 A 604   S1  126.1                                              
REMARK 620 3 SF4 A 604   S3   99.2 104.2                                        
REMARK 620 4 SF4 A 604   S4  115.6 104.5 104.4                                  
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 153   SG                                                     
REMARK 620 2 SF4 A 604   S1  116.4                                              
REMARK 620 3 SF4 A 604   S2  120.6 104.3                                        
REMARK 620 4 SF4 A 604   S3  105.2 104.1 104.4                                  
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 157   SG                                                     
REMARK 620 2 SF4 A 603   S1  113.8                                              
REMARK 620 3 SF4 A 603   S3  119.6 104.4                                        
REMARK 620 4 SF4 A 603   S4  109.0 104.3 104.4                                  
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 190   SG                                                     
REMARK 620 2 SF4 A 603   S1  113.8                                              
REMARK 620 3 SF4 A 603   S2  103.6 104.2                                        
REMARK 620 4 SF4 A 603   S3  124.1 104.5 104.6                                  
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 193   SG                                                     
REMARK 620 2 SF4 A 603   S2  113.7                                              
REMARK 620 3 SF4 A 603   S3  124.3 104.6                                        
REMARK 620 4 SF4 A 603   S4  103.6 104.7 104.0                                  
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 196   SG                                                     
REMARK 620 2 SF4 A 603   S1  118.8                                              
REMARK 620 3 SF4 A 603   S2  111.8 104.1                                        
REMARK 620 4 SF4 A 603   S4  111.9 104.3 104.5                                  
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 CYS A 200   SG                                                     
REMARK 620 2 SF4 A 604   S2  113.7                                              
REMARK 620 3 SF4 A 604   S3  112.6 104.6                                        
REMARK 620 4 SF4 A 604   S4  116.2 104.2 104.4                                  
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 715   O    59.5                                              
REMARK 620 3 HOH A 800   O    88.8  72.7                                        
REMARK 620 4 HOH A 717   O   144.7  87.1  91.8                                  
REMARK 620 5 HOH A 775   O    71.0  60.3 132.9  83.2                            
REMARK 620 N                    1     2     3     4                             
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 300   SG                                                     
REMARK 620 2 SF4 A 602   S1  109.1                                              
REMARK 620 3 SF4 A 602   S2  113.5 104.2                                        
REMARK 620 4 SF4 A 602   S4  119.9 104.5 104.3                                  
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 355   SG                                                     
REMARK 620 2 SF4 A 602   S2  122.6                                              
REMARK 620 3 SF4 A 602   S3  111.3 104.5                                        
REMARK 620 4 SF4 A 602   S4  108.1 104.4 104.4                                  
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 499   SG                                                     
REMARK 620 2 SF4 A 602   S1  118.9                                              
REMARK 620 3 SF4 A 602   S3  122.3 104.1                                        
REMARK 620 4 SF4 A 602   S4  100.4 104.5 104.1                                  
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 503   SG                                                     
REMARK 620 2 SF4 A 602   S1  110.4                                              
REMARK 620 3 SF4 A 602   S2  116.3 104.1                                        
REMARK 620 4 SF4 A 602   S3  115.6 104.5 104.6                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             9SQ A 601  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 503   SG                                                     
REMARK 620 2 9SQ A 601   C3   97.3                                              
REMARK 620 3 9SQ A 601   C4   92.6  94.0                                        
REMARK 620 4 9SQ A 601   C5  176.4  83.4  83.9                                  
REMARK 620 5 9SQ A 601  SE1   90.5 172.1  85.8  88.7                            
REMARK 620 6 9SQ A 601  SE2   96.0  92.9 168.1  87.4  86.1                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             FES B 606  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  34   SG                                                     
REMARK 620 2 FES B 606   S1  100.1                                              
REMARK 620 3 FES B 606   S2  125.9 104.2                                        
REMARK 620 4 CYS B  46   SG  105.3 118.9 103.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             FES B 606  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  49   SG                                                     
REMARK 620 2 FES B 606   S1  118.9                                              
REMARK 620 3 FES B 606   S2  102.7 104.2                                        
REMARK 620 4 CYS B  62   SG  101.0 108.5 122.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 605  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS B  94   NE2                                                    
REMARK 620 2 SF4 B 605   S2  126.4                                              
REMARK 620 3 SF4 B 605   S3   95.5 104.3                                        
REMARK 620 4 SF4 B 605   S4  118.2 104.3 104.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 605  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  98   SG                                                     
REMARK 620 2 SF4 B 605   S1  104.7                                              
REMARK 620 3 SF4 B 605   S2  119.8 104.4                                        
REMARK 620 4 SF4 B 605   S3  117.4 104.4 104.3                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 605  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 101   SG                                                     
REMARK 620 2 SF4 B 605   S1  113.8                                              
REMARK 620 3 SF4 B 605   S2  116.7 104.5                                        
REMARK 620 4 SF4 B 605   S4  111.9 104.4 104.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 605  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 107   SG                                                     
REMARK 620 2 SF4 B 605   S1  118.2                                              
REMARK 620 3 SF4 B 605   S3  117.1 104.3                                        
REMARK 620 4 SF4 B 605   S4  106.9 104.3 104.5                                  
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 147   SG                                                     
REMARK 620 2 SF4 B 604   S1  103.9                                              
REMARK 620 3 SF4 B 604   S2  123.2 104.4                                        
REMARK 620 4 SF4 B 604   S4  114.8 104.2 104.4                                  
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 150   SG                                                     
REMARK 620 2 SF4 B 604   S1  123.4                                              
REMARK 620 3 SF4 B 604   S3   98.5 104.4                                        
REMARK 620 4 SF4 B 604   S4  119.0 104.2 104.6                                  
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 153   SG                                                     
REMARK 620 2 SF4 B 604   S1  110.9                                              
REMARK 620 3 SF4 B 604   S2  111.0 104.7                                        
REMARK 620 4 SF4 B 604   S3  120.3 104.6 104.0                                  
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 157   SG                                                     
REMARK 620 2 SF4 B 603   S1  111.0                                              
REMARK 620 3 SF4 B 603   S3  115.8 104.4                                        
REMARK 620 4 SF4 B 603   S4  115.7 104.3 104.5                                  
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 190   SG                                                     
REMARK 620 2 SF4 B 603   S1  125.7                                              
REMARK 620 3 SF4 B 603   S2   97.2 104.7                                        
REMARK 620 4 SF4 B 603   S3  117.5 104.3 104.2                                  
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 193   SG                                                     
REMARK 620 2 SF4 B 603   S2  119.7                                              
REMARK 620 3 SF4 B 603   S3  117.7 104.1                                        
REMARK 620 4 SF4 B 603   S4  104.8 104.4 104.4                                  
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 196   SG                                                     
REMARK 620 2 SF4 B 603   S1  123.8                                              
REMARK 620 3 SF4 B 603   S2  109.1 104.7                                        
REMARK 620 4 SF4 B 603   S4  108.9 104.2 104.5                                  
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 CYS B 200   SG                                                     
REMARK 620 2 SF4 B 604   S2  112.9                                              
REMARK 620 3 SF4 B 604   S3  109.2 104.2                                        
REMARK 620 4 SF4 B 604   S4  120.4 104.5 104.2                                  
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 717   O    92.0                                              
REMARK 620 3 HOH B 772   O    78.5 168.2                                        
REMARK 620 4 HOH B 745   O   167.5  97.5  92.9                                  
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 300   SG                                                     
REMARK 620 2 SF4 B 602   S1  121.4                                              
REMARK 620 3 SF4 B 602   S2  110.3 104.2                                        
REMARK 620 4 SF4 B 602   S4  110.8 104.3 104.3                                  
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 355   SG                                                     
REMARK 620 2 SF4 B 602   S2  129.3                                              
REMARK 620 3 SF4 B 602   S3  101.8 104.5                                        
REMARK 620 4 SF4 B 602   S4  110.0 104.3 104.5                                  
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 499   SG                                                     
REMARK 620 2 SF4 B 602   S1  110.2                                              
REMARK 620 3 SF4 B 602   S3  126.2 104.3                                        
REMARK 620 4 SF4 B 602   S4  105.8 104.3 104.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             9SQ B 601  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 503   SG                                                     
REMARK 620 2 9SQ B 601   C3   98.6                                              
REMARK 620 3 9SQ B 601   C4   94.6  92.4                                        
REMARK 620 4 9SQ B 601   C5  177.1  83.2  83.1                                  
REMARK 620 5 9SQ B 601  SE1   87.7 173.6  87.6  90.5                            
REMARK 620 6 9SQ B 601  SE2   94.8  93.6 168.0  87.3  85.2                      
REMARK 620 N                    1     2     3     4     5                       
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 503   SG                                                     
REMARK 620 2 SF4 B 602   S1  107.6                                              
REMARK 620 3 SF4 B 602   S2  102.8 104.5                                        
REMARK 620 4 SF4 B 602   S3  130.5 104.5 104.4                                  
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 HOH B 775   O                                                      
REMARK 620 2 HOH B 877   O   143.8                                              
REMARK 620 N                    1                                               
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 9SQ 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 SF4 A 605                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue FES 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 9SQ B 601                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SF4 B 602                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SF4 B 603                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SF4 B 604                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SF4 B 605                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue FES B 606                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MG B 607                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MG B 609                  
DBREF  5OEF A    1   574  UNP    P29166   PHF1_CLOPA       1    574             
DBREF  5OEF B    1   574  UNP    P29166   PHF1_CLOPA       1    574             
SEQADV 5OEF SER A  575  UNP  P29166              EXPRESSION TAG                 
SEQADV 5OEF ALA A  576  UNP  P29166              EXPRESSION TAG                 
SEQADV 5OEF TRP A  577  UNP  P29166              EXPRESSION TAG                 
SEQADV 5OEF SER A  578  UNP  P29166              EXPRESSION TAG                 
SEQADV 5OEF HIS A  579  UNP  P29166              EXPRESSION TAG                 
SEQADV 5OEF PRO A  580  UNP  P29166              EXPRESSION TAG                 
SEQADV 5OEF GLN A  581  UNP  P29166              EXPRESSION TAG                 
SEQADV 5OEF PHE A  582  UNP  P29166              EXPRESSION TAG                 
SEQADV 5OEF GLU A  583  UNP  P29166              EXPRESSION TAG                 
SEQADV 5OEF LYS A  584  UNP  P29166              EXPRESSION TAG                 
SEQADV 5OEF SER B  575  UNP  P29166              EXPRESSION TAG                 
SEQADV 5OEF ALA B  576  UNP  P29166              EXPRESSION TAG                 
SEQADV 5OEF TRP B  577  UNP  P29166              EXPRESSION TAG                 
SEQADV 5OEF SER B  578  UNP  P29166              EXPRESSION TAG                 
SEQADV 5OEF HIS B  579  UNP  P29166              EXPRESSION TAG                 
SEQADV 5OEF PRO B  580  UNP  P29166              EXPRESSION TAG                 
SEQADV 5OEF GLN B  581  UNP  P29166              EXPRESSION TAG                 
SEQADV 5OEF PHE B  582  UNP  P29166              EXPRESSION TAG                 
SEQADV 5OEF GLU B  583  UNP  P29166              EXPRESSION TAG                 
SEQADV 5OEF 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    9SQ  A 601      17                                                       
HET    SF4  A 602       8                                                       
HET    SF4  A 603       8                                                       
HET    SF4  A 604       8                                                       
HET    SF4  A 605       8                                                       
HET    FES  A 606       4                                                       
HET     MG  A 607       1                                                       
HET     MG  A 608       1                                                       
HET    9SQ  B 601      17                                                       
HET    SF4  B 602       8                                                       
HET    SF4  B 603       8                                                       
HET    SF4  B 604       8                                                       
HET    SF4  B 605       8                                                       
HET    FES  B 606       4                                                       
HET     MG  B 607       1                                                       
HET     MG  B 608       1                                                       
HET     MG  B 609       1                                                       
HETNAM     9SQ DICARBONYL[BIS(CYANIDE-KAPPAC)]-MU-                              
HETNAM   2 9SQ  (IMINODIMETHANESELENATO- 1KAPPAS:2KAPPAS)-MU-                   
HETNAM   3 9SQ  (OXOMETHYLIDENE)DIIRON(2+)                                      
HETNAM     SF4 IRON/SULFUR CLUSTER                                              
HETNAM     FES FE2/S2 (INORGANIC) CLUSTER                                       
HETNAM      MG MAGNESIUM ION                                                    
FORMUL   3  9SQ    2(C7 H5 FE2 N3 O3 SE2 2+)                                    
FORMUL   4  SF4    8(FE4 S4)                                                    
FORMUL   8  FES    2(FE2 S2)                                                    
FORMUL   9   MG    5(MG 2+)                                                     
FORMUL  20  HOH   *716(H2 O)                                                    
HELIX    1 AA1 THR A   18  ASP A   25  1                                   8    
HELIX    2 AA2 SER A   76  ASP A   92  1                                  17    
HELIX    3 AA3 CYS A  107  LYS A  117  1                                  11    
HELIX    4 AA4 ASP A  128  GLU A  131  5                                   4    
HELIX    5 AA5 GLY A  151  GLU A  162  1                                  12    
HELIX    6 AA6 ALA A  179  LYS A  183  5                                   5    
HELIX    7 AA7 CYS A  184  THR A  188  5                                   5    
HELIX    8 AA8 GLY A  194  CYS A  200  1                                   7    
HELIX    9 AA9 HIS A  210  ALA A  220  1                                  11    
HELIX   10 AB1 PRO A  231  ASN A  242  5                                  12    
HELIX   11 AB2 VAL A  249  LEU A  260  1                                  12    
HELIX   12 AB3 ILE A  268  ASN A  289  1                                  22    
HELIX   13 AB4 CYS A  300  TYR A  311  1                                  12    
HELIX   14 AB5 PRO A  312  LEU A  318  5                                   7    
HELIX   15 AB6 SER A  323  LYS A  333  1                                  11    
HELIX   16 AB7 THR A  334  ILE A  339  1                                   6    
HELIX   17 AB8 ASP A  343  LYS A  345  5                                   3    
HELIX   18 AB9 THR A  356  ASP A  363  1                                   8    
HELIX   19 AC1 THR A  381  ALA A  391  1                                  11    
HELIX   20 AC2 PRO A  394  LEU A  398  5                                   5    
HELIX   21 AC3 SER A  411  ILE A  416  1                                   6    
HELIX   22 AC4 PHE A  417  ALA A  419  5                                   3    
HELIX   23 AC5 GLY A  421  ASN A  437  1                                  17    
HELIX   24 AC6 TYR A  445  ARG A  449  5                                   5    
HELIX   25 AC7 GLY A  473  SER A  483  1                                  11    
HELIX   26 AC8 GLY A  484  LYS A  489  1                                   6    
HELIX   27 AC9 GLY A  502  GLY A  506  5                                   5    
HELIX   28 AD1 ASN A  513  VAL A  520  1                                   8    
HELIX   29 AD2 ASP A  521  HIS A  536  1                                  16    
HELIX   30 AD3 LYS A  541  GLU A  544  5                                   4    
HELIX   31 AD4 ASN A  545  TYR A  555  1                                  11    
HELIX   32 AD5 GLU A  561  LEU A  568  1                                   8    
HELIX   33 AD6 THR B   18  ASN B   26  1                                   9    
HELIX   34 AD7 SER B   76  ASP B   92  1                                  17    
HELIX   35 AD8 CYS B  107  LYS B  117  1                                  11    
HELIX   36 AD9 GLY B  151  GLU B  162  1                                  12    
HELIX   37 AE1 ALA B  179  LYS B  183  5                                   5    
HELIX   38 AE2 CYS B  184  THR B  188  5                                   5    
HELIX   39 AE3 GLY B  194  CYS B  200  1                                   7    
HELIX   40 AE4 HIS B  210  ALA B  220  1                                  11    
HELIX   41 AE5 PRO B  231  ASN B  242  5                                  12    
HELIX   42 AE6 VAL B  249  GLY B  261  1                                  13    
HELIX   43 AE7 ILE B  268  ASN B  289  1                                  22    
HELIX   44 AE8 CYS B  300  TYR B  311  1                                  12    
HELIX   45 AE9 PRO B  312  LEU B  318  5                                   7    
HELIX   46 AF1 SER B  323  LYS B  333  1                                  11    
HELIX   47 AF2 THR B  334  ILE B  339  1                                   6    
HELIX   48 AF3 ASP B  343  LYS B  345  5                                   3    
HELIX   49 AF4 THR B  356  ASP B  363  1                                   8    
HELIX   50 AF5 THR B  381  ALA B  391  1                                  11    
HELIX   51 AF6 PRO B  394  LEU B  398  5                                   5    
HELIX   52 AF7 ASP B  404  GLY B  408  5                                   5    
HELIX   53 AF8 SER B  411  ILE B  416  1                                   6    
HELIX   54 AF9 PHE B  417  ALA B  419  5                                   3    
HELIX   55 AG1 GLY B  421  ASN B  437  1                                  17    
HELIX   56 AG2 TYR B  445  ARG B  449  5                                   5    
HELIX   57 AG3 GLY B  473  SER B  483  1                                  11    
HELIX   58 AG4 GLY B  484  GLU B  488  5                                   5    
HELIX   59 AG5 GLY B  502  GLY B  506  5                                   5    
HELIX   60 AG6 ASN B  513  GLU B  518  1                                   6    
HELIX   61 AG7 ASP B  521  LEU B  537  1                                  17    
HELIX   62 AG8 LYS B  541  GLU B  544  5                                   4    
HELIX   63 AG9 ASN B  545  TYR B  555  1                                  11    
HELIX   64 AH1 GLU B  561  LEU B  568  1                                   8    
SHEET    1 AA1 5 VAL A   9  THR A  13  0                                        
SHEET    2 AA1 5 LYS A   2  ILE A   6 -1  N  LYS A   2   O  THR A  13           
SHEET    3 AA1 5 MET A  70  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  ILE A 176   N  LEU A 169           
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 TYR A 491  MET A 497  1  O  ILE A 494   N  MET A 295           
SHEET    3 AA5 4 LYS A 465  ASN A 472  1  N  ILE A 471   O  GLU A 495           
SHEET    4 AA5 4 ILE A 454  GLU A 460 -1  N  LYS A 455   O  VAL A 470           
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 MET B  70  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  ILE B 176   N  LEU B 169           
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 TYR B 491  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 606     1555   1555  2.31  
LINK         OD1 ASN A  40                MG    MG A 608     1555   1555  2.26  
LINK         OD1 ASP A  42                MG    MG A 608     1555   1555  2.37  
LINK         SG  CYS A  46                FE2  FES A 606     1555   1555  2.31  
LINK         SG  CYS A  49                FE1  FES A 606     1555   1555  2.31  
LINK         SG  CYS A  62                FE1  FES A 606     1555   1555  2.31  
LINK         NE2 HIS A  94                FE1  SF4 A 605     1555   1555  2.16  
LINK         SG  CYS A  98                FE4  SF4 A 605     1555   1555  2.32  
LINK         SG  CYS A 101                FE3  SF4 A 605     1555   1555  2.31  
LINK         SG  CYS A 107                FE2  SF4 A 605     1555   1555  2.29  
LINK         SG  CYS A 147                FE3  SF4 A 604     1555   1555  2.32  
LINK         SG  CYS A 150                FE2  SF4 A 604     1555   1555  2.31  
LINK         SG  CYS A 153                FE4  SF4 A 604     1555   1555  2.31  
LINK         SG  CYS A 157                FE2  SF4 A 603     1555   1555  2.28  
LINK         SG  CYS A 190                FE4  SF4 A 603     1555   1555  2.29  
LINK         SG  CYS A 193                FE1  SF4 A 603     1555   1555  2.23  
LINK         SG  CYS A 196                FE3  SF4 A 603     1555   1555  2.31  
LINK         SG  CYS A 200                FE1  SF4 A 604     1555   1555  2.33  
LINK         O   LEU A 218                MG    MG A 607     1555   1555  2.39  
LINK         SG  CYS A 300                FE3  SF4 A 602     1555   1555  2.30  
LINK         SG  CYS A 355                FE1  SF4 A 602     1555   1555  2.27  
LINK         SG  CYS A 499                FE2  SF4 A 602     1555   1555  2.30  
LINK         SG  CYS A 503                FE4  SF4 A 602     1555   1555  2.34  
LINK         SG  CYS A 503                FE1  9SQ A 601     1555   1555  2.65  
LINK         SG  CYS B  34                FE2  FES B 606     1555   1555  2.31  
LINK         SG  CYS B  46                FE2  FES B 606     1555   1555  2.31  
LINK         SG  CYS B  49                FE1  FES B 606     1555   1555  2.31  
LINK         SG  CYS B  62                FE1  FES B 606     1555   1555  2.31  
LINK         NE2 HIS B  94                FE1  SF4 B 605     1555   1555  2.15  
LINK         SG  CYS B  98                FE4  SF4 B 605     1555   1555  2.30  
LINK         SG  CYS B 101                FE3  SF4 B 605     1555   1555  2.31  
LINK         SG  CYS B 107                FE2  SF4 B 605     1555   1555  2.29  
LINK         SG  CYS B 147                FE3  SF4 B 604     1555   1555  2.29  
LINK         SG  CYS B 150                FE2  SF4 B 604     1555   1555  2.30  
LINK         SG  CYS B 153                FE4  SF4 B 604     1555   1555  2.32  
LINK         SG  CYS B 157                FE2  SF4 B 603     1555   1555  2.26  
LINK         SG  CYS B 190                FE4  SF4 B 603     1555   1555  2.27  
LINK         SG  CYS B 193                FE1  SF4 B 603     1555   1555  2.32  
LINK         SG  CYS B 196                FE3  SF4 B 603     1555   1555  2.32  
LINK         SG  CYS B 200                FE1  SF4 B 604     1555   1555  2.32  
LINK         O   LEU B 218                MG    MG B 607     1555   1555  2.18  
LINK         SG  CYS B 300                FE3  SF4 B 602     1555   1555  2.30  
LINK         SG  CYS B 355                FE1  SF4 B 602     1555   1555  2.28  
LINK         SG  CYS B 499                FE2  SF4 B 602     1555   1555  2.34  
LINK         SG  CYS B 503                FE1  9SQ B 601     1555   1555  2.69  
LINK         SG  CYS B 503                FE4  SF4 B 602     1555   1555  2.34  
LINK        MG    MG A 607                 O   HOH A 715     1555   1555  2.39  
LINK        MG    MG A 607                 O   HOH A 800     1555   1555  2.13  
LINK        MG    MG A 607                 O   HOH A 717     1555   1555  2.50  
LINK        MG    MG A 607                 O   HOH A 775     1555   1555  2.16  
LINK        MG    MG A 608                 O   HOH A 793     1555   1555  2.09  
LINK        MG    MG A 608                 O   HOH B 935     1555   1555  2.26  
LINK        MG    MG A 608                 O   HOH A 864     1555   1555  2.19  
LINK        MG    MG A 608                 O   HOH A 884     1555   1555  2.19  
LINK        MG    MG B 607                 O   HOH B 717     1555   1555  2.07  
LINK        MG    MG B 607                 O   HOH B 772     1555   1555  1.97  
LINK        MG    MG B 607                 O   HOH B 745     1555   1555  2.30  
LINK        MG    MG B 608                 O   HOH B 775     1555   2445  2.14  
LINK        MG    MG B 608                 O   HOH B 877     1555   2445  2.48  
CISPEP   1 GLY A  291    PRO A  292          0         0.54                     
CISPEP   2 PHE A  293    PRO A  294          0        -2.60                     
CISPEP   3 GLY B  291    PRO B  292          0         0.05                     
CISPEP   4 PHE B  293    PRO B  294          0        -5.77                     
SITE     1 AC1 16 ALA A 230  PRO A 231  SER A 232  ALA A 272                    
SITE     2 AC1 16 CYS A 299  PRO A 324  GLN A 325  MET A 353                    
SITE     3 AC1 16 PRO A 354  CYS A 355  LYS A 358  PHE A 417                    
SITE     4 AC1 16 GLY A 418  MET A 497  CYS A 503  SF4 A 602                    
SITE     1 AC2  8 CYS A 300  PRO A 301  CYS A 355  ALA A 498                    
SITE     2 AC2  8 CYS A 499  CYS A 503  GLY A 506  9SQ A 601                    
SITE     1 AC3 10 CYS A 157  THR A 163  ALA A 165  MET A 166                    
SITE     2 AC3 10 CYS A 190  LEU A 191  LEU A 192  CYS A 193                    
SITE     3 AC3 10 GLY A 194  CYS A 196                                          
SITE     1 AC4 11 CYS A 147  LEU A 148  LEU A 149  CYS A 150                    
SITE     2 AC4 11 GLY A 151  CYS A 153  ILE A 177  CYS A 200                    
SITE     3 AC4 11 VAL A 202  ALA A 204  LEU A 205                               
SITE     1 AC5  9 HIS A  94  GLU A  95  LYS A  97  CYS A  98                    
SITE     2 AC5  9 CYS A 101  CYS A 107  PHE A 109  LYS A 146                    
SITE     3 AC5  9 ALA A 203                                                     
SITE     1 AC6  8 LEU A  33  CYS A  34  PHE A  35  LYS A  45                    
SITE     2 AC6  8 CYS A  46  GLU A  47  CYS A  49  CYS A  62                    
SITE     1 AC7  5 LEU A 218  HOH A 715  HOH A 717  HOH A 775                    
SITE     2 AC7  5 HOH A 800                                                     
SITE     1 AC8  6 ASN A  40  ASP A  42  HOH A 793  HOH A 864                    
SITE     2 AC8  6 HOH A 884  HOH B 935                                          
SITE     1 AC9 15 ALA B 230  PRO B 231  SER B 232  ILE B 268                    
SITE     2 AC9 15 CYS B 299  PRO B 324  GLN B 325  MET B 353                    
SITE     3 AC9 15 PRO B 354  CYS B 355  LYS B 358  PHE B 417                    
SITE     4 AC9 15 MET B 497  CYS B 503  SF4 B 602                               
SITE     1 AD1  6 CYS B 300  CYS B 355  CYS B 499  CYS B 503                    
SITE     2 AD1  6 GLY B 506  9SQ B 601                                          
SITE     1 AD2 10 LEU B 140  CYS B 157  THR B 163  MET B 166                    
SITE     2 AD2 10 CYS B 190  LEU B 191  LEU B 192  CYS B 193                    
SITE     3 AD2 10 GLY B 194  CYS B 196                                          
SITE     1 AD3 11 CYS B 147  LEU B 148  LEU B 149  CYS B 150                    
SITE     2 AD3 11 GLY B 151  CYS B 153  CYS B 200  PRO B 201                    
SITE     3 AD3 11 VAL B 202  ALA B 204  LEU B 205                               
SITE     1 AD4 10 HIS B  94  GLU B  95  LYS B  97  CYS B  98                    
SITE     2 AD4 10 CYS B 101  CYS B 107  PHE B 109  LYS B 146                    
SITE     3 AD4 10 VAL B 202  ALA B 203                                          
SITE     1 AD5  8 LEU B  33  CYS B  34  PHE B  35  LYS B  45                    
SITE     2 AD5  8 CYS B  46  GLU B  47  CYS B  49  CYS B  62                    
SITE     1 AD6  4 LEU B 218  HOH B 717  HOH B 745  HOH B 772                    
SITE     1 AD7  1 ASN B  44                                                     
CRYST1   90.350   72.880  103.100  90.00  98.70  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      0.011068  0.000000  0.001694        0.00000                         
SCALE2      0.000000  0.013721  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009812        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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