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Database: PDB
Entry: 2VKR
LinkDB: 2VKR
Original site: 2VKR 
HEADER    ELECTRON TRANSPORT                      23-DEC-07   2VKR              
TITLE     3FE-4S, 4FE-4S PLUS ZN ACIDIANUS AMBIVALENS FERREDOXIN                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ZINC-CONTAINING FERREDOXIN;                                
COMPND   3 CHAIN: A, B, C, D, E, F, G;                                          
COMPND   4 SYNONYM: SEVEN-IRON FERREDOXIN, FERREDOXIN                           
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ACIDIANUS AMBIVALENS;                           
SOURCE   3 ORGANISM_TAXID: 2283                                                 
KEYWDS    ZINC, IRON, 3FE-4S, 4FE-4S, TRANSPORT, ZN CENTER, HEMIHEDRIC TWINNIG, 
KEYWDS   2 IRON-SULFUR PROTEIN, FERREDOXIN, METHYLATION, THERMOPHILE, IRON-     
KEYWDS   3 SULFUR, THERMOSTABLE PROTEIN, METAL-BINDING, PROTEIN FOLDING,        
KEYWDS   4 ELECTRON TRANSPORT                                                   
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.FRAZAO,D.ARAGAO,R.COELHO,S.S.LEAL,C.M.GOMES,M.TEIXEIRA,M.A.CARRONDO 
REVDAT   3   30-JAN-19 2VKR    1       JRNL   REMARK                            
REVDAT   2   24-FEB-09 2VKR    1       VERSN                                    
REVDAT   1   04-MAR-08 2VKR    0                                                
JRNL        AUTH   C.FRAZAO,D.ARAGAO,R.COELHO,S.S.LEAL,C.M.GOMES,M.TEIXEIRA,    
JRNL        AUTH 2 M.A.CARRONDO                                                 
JRNL        TITL   CRYSTALLOGRAPHIC ANALYSIS OF THE INTACT METAL CENTRES        
JRNL        TITL 2 [3FE-4S](1+/0) AND [4FE-4S](2+/1+) IN A ZN(2+) -CONTAINING   
JRNL        TITL 3 FERREDOXIN.                                                  
JRNL        REF    FEBS LETT.                    V. 582   763 2008              
JRNL        REFN                   ISSN 0014-5793                               
JRNL        PMID   18258200                                                     
JRNL        DOI    10.1016/J.FEBSLET.2008.01.041                                
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   S.TODOROVIC,S.S.LEAL,C.A.SALGUEIRO,I.ZEBGER,P.HILDEBRANDT,   
REMARK   1  AUTH 2 D.H.MURGIDA,C.M.GOMES                                        
REMARK   1  TITL   A SPECTROSCOPIC STUDY OF THE TEMPERATURE INDUCED             
REMARK   1  TITL 2 MODIFICATIONS ON FERREDOXIN FOLDING AND IRON-SULFUR MOIETIES 
REMARK   1  REF    BIOCHEMISTRY                  V.  46 10733 2007              
REMARK   1  REFN                   ISSN 0006-2960                               
REMARK   1  PMID   17696500                                                     
REMARK   1  DOI    10.1021/BI700967G                                            
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   S.S.LEAL,C.M.GOMES                                           
REMARK   1  TITL   STUDIES OF THE MOLTEN GLOBULE STATE OF FERREDOXIN:           
REMARK   1  TITL 2 STRUCTURAL CHARACTERISATION AND IMPLICATIONS ON PROTEIN      
REMARK   1  TITL 3 FOLDING AND IRON-SULFUR CENTRE ASSEMBLY                      
REMARK   1  REF    PROTEINS: STRUCT.,FUNCT.,     V.  68   606 2007              
REMARK   1  REF  2 GENET.                                                       
REMARK   1  REFN                   ISSN 0887-3585                               
REMARK   1  PMID   17510960                                                     
REMARK   1  DOI    10.1002/PROT.21448                                           
REMARK   1 REFERENCE 3                                                          
REMARK   1  AUTH   R.ROCHA,S.LEAL,M.TEIXEIRA,M.REGALLA,H.HUBER,A.BAPTISTA,      
REMARK   1  AUTH 2 C.M.SOARES,C.M.GOMES                                         
REMARK   1  TITL   NATURAL DOMAIN DESIGN: ENHANCED THERMAL STABILITY OF A ZINC  
REMARK   1  TITL 2 LACKING FERREDOXIN ISOFORM SHOWS THAT A HYDROPHOBIC CORE     
REMARK   1  TITL 3 EFFICIENTLY REPLACES THE STRUCTURAL METAL SITE               
REMARK   1  REF    BIOCHEMISTRY                  V.  45 10376 2006              
REMARK   1  REFN                   ISSN 0006-2960                               
REMARK   1  PMID   16922514                                                     
REMARK   1  DOI    10.1021/BI0610698                                            
REMARK   1 REFERENCE 4                                                          
REMARK   1  AUTH   C.M.GOMES,A.FARIA,J.C.CARITA,J.MENDES,M.REGALLA,P.CHICAU,    
REMARK   1  AUTH 2 H.HUBER,K.O.STETTER,M.TEIXEIRA                               
REMARK   1  TITL   ,DI-CLUSTER, SEVEN-IRON FERREDOXINS FROM HYPERTHERMOPHILIC   
REMARK   1  TITL 2 SULFOLOBALES                                                 
REMARK   1  REF    J.BIOL.INORG.CHEM.            V.   3   499 1998              
REMARK   1  REFN                   ISSN 0949-8257                               
REMARK   1 REFERENCE 5                                                          
REMARK   1  AUTH   M.TEIXEIRA,R.BATISTA,A.CAMPOS,C.GOMES,J.MENDES,I.PACHECO,    
REMARK   1  AUTH 2 S.ANEMULLER,W.HAGEN                                          
REMARK   1  TITL   A SEVEN IRON FERREDOXIN FROM THE THERMOACIDOPHILIC ARCHAEON  
REMARK   1  TITL 2 DESULFUROLOBUS AMBIVALENS                                    
REMARK   1  REF    EUR.J.BIOCHEM.                V. 217   322 1995              
REMARK   1  REFN                   ISSN 0014-2956                               
REMARK   1  PMID   7851403                                                      
REMARK   1  DOI    10.1111/J.1432-1033.1995.TB20392.X                           
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.01 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : SHELXL-97                                            
REMARK   3   AUTHORS     : G.M.SHELDRICK                                        
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.01                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.48                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.6                           
REMARK   3   CROSS-VALIDATION METHOD           : FREE R                         
REMARK   3   FREE R VALUE TEST SET SELECTION   : THIN SHELLS                    
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (NO CUTOFF).                         
REMARK   3   R VALUE   (WORKING + TEST SET, NO CUTOFF) : 0.215                  
REMARK   3   R VALUE          (WORKING SET, NO CUTOFF) : 0.220                  
REMARK   3   FREE R VALUE                  (NO CUTOFF) : 0.273                  
REMARK   3   FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : 4.800                  
REMARK   3   FREE R VALUE TEST SET COUNT   (NO CUTOFF) : 2491                   
REMARK   3   TOTAL NUMBER OF REFLECTIONS   (NO CUTOFF) : 52097                  
REMARK   3                                                                      
REMARK   3  FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F).                     
REMARK   3   R VALUE   (WORKING + TEST SET, F>4SIG(F)) : 0.199                  
REMARK   3   R VALUE          (WORKING SET, F>4SIG(F)) : 0.204                  
REMARK   3   FREE R VALUE                  (F>4SIG(F)) : 0.258                  
REMARK   3   FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : 4.900                  
REMARK   3   FREE R VALUE TEST SET COUNT   (F>4SIG(F)) : 2196                   
REMARK   3   TOTAL NUMBER OF REFLECTIONS   (F>4SIG(F)) : 45200                  
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS      : 5390                                          
REMARK   3   NUCLEIC ACID ATOMS : 0                                             
REMARK   3   HETEROGEN ATOMS    : 112                                           
REMARK   3   SOLVENT ATOMS      : 109                                           
REMARK   3                                                                      
REMARK   3  MODEL REFINEMENT.                                                   
REMARK   3   OCCUPANCY SUM OF NON-HYDROGEN ATOMS      : 5395.0                  
REMARK   3   OCCUPANCY SUM OF HYDROGEN ATOMS          : 0.00                    
REMARK   3   NUMBER OF DISCRETELY DISORDERED RESIDUES : 1                       
REMARK   3   NUMBER OF LEAST-SQUARES PARAMETERS       : 22469                   
REMARK   3   NUMBER OF RESTRAINTS                     : 52080                   
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM RESTRAINT TARGET VALUES.                        
REMARK   3   BOND LENGTHS                         (A) : 0.006                   
REMARK   3   ANGLE DISTANCES                      (A) : 0.018                   
REMARK   3   SIMILAR DISTANCES (NO TARGET VALUES) (A) : 0.004                   
REMARK   3   DISTANCES FROM RESTRAINT PLANES      (A) : 0.024                   
REMARK   3   ZERO CHIRAL VOLUMES               (A**3) : 0.036                   
REMARK   3   NON-ZERO CHIRAL VOLUMES           (A**3) : 0.032                   
REMARK   3   ANTI-BUMPING DISTANCE RESTRAINTS     (A) : 0.007                   
REMARK   3   RIGID-BOND ADP COMPONENTS         (A**2) : 0.000                   
REMARK   3   SIMILAR ADP COMPONENTS            (A**2) : 0.050                   
REMARK   3   APPROXIMATELY ISOTROPIC ADPS      (A**2) : 0.000                   
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED: NULL                                                  
REMARK   3                                                                      
REMARK   3  STEREOCHEMISTRY TARGET VALUES : ENGH AND HUBER                      
REMARK   3   SPECIAL CASE: NULL                                                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HEMIHEDRIC TWIN LAW 1 0 0, -1 -1 0, 0 0   
REMARK   3  -1, TWIN RATIO 0.39/0.61. NO INTER-MOLECULES TRANSFORMATION         
REMARK   3  MATRICES WERE EVER USED FOR NCS RESTRAINTS. INSTEAD, NCS            
REMARK   3  SIMILARITIES RESTRAINTS WERE APPLIED: 1. ATOMIC 1 TO 4 DISTANCES    
REMARK   3  (DIHEDRALS) AND 2. ATOMIC DISPLACEMENT DISPLACEMENT PARAMETERS      
REMARK   3  BETWEEN HOMOLOGOUS ATOMS, AMONG THE SEVEN MOLECULES IN THE          
REMARK   3  ASYMMETRIC UNIT, WERE RESTRAINED TO THEIR COMMON VALUES. 3. THE     
REMARK   3  STEREOCHEMISTRY OF THE METAL CENTERS AND THEIR LIGANDS WERE         
REMARK   3  RESTRAINED TO THEIR COMMON GEOMETRY WITHOUT TARGET VALUES.          
REMARK   4                                                                      
REMARK   4 2VKR COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 23-DEC-07.                  
REMARK 100 THE DEPOSITION ID IS D_1290034857.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 23-SEP-02                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID14-2                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.933                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC CCD                           
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 52106                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.010                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 19.480                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.2                               
REMARK 200  DATA REDUNDANCY                : 2.200                              
REMARK 200  R MERGE                    (I) : 0.08000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.9000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.01                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.07                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.40000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.500                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: PDB ENTRY 1XER                                       
REMARK 200                                                                      
REMARK 200 REMARK: HEMIHEDRIC TWINNED CRYSTAL                                   
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 33.60                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.85                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: VAPOR DIFFUSION METHOD USING 2 MICROL    
REMARK 280  DROPS OF FRESHLY PURIFIED PROTEIN AT 4.7 MG/ML IN 40 MM             
REMARK 280  POTASSIUM PHOSPHATE PH 6.5 AND 150 NACL, PLUS 2 MICROL OF WELL      
REMARK 280  SOLUTION, 2.4-3.0 M AMMONIUM SULPHATE BUFFERED WITH TRIS-HCL 0.1    
REMARK 280  M PH 8 AND 0.5 MICROL LAURYLDIMETHYLAMINE-OXIDE (LDAO) 7% (W/V).    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31                             
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,Z+2/3                                           
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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       16.96667            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       33.93333            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2, 3, 4, 5, 6, 7                                     
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PQS                                                   
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PQS                                                   
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 350                                                                      
REMARK 350 BIOMOLECULE: 3                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PQS                                                   
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C                                     
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: 4                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PQS                                                   
REMARK 350 APPLY THE FOLLOWING TO CHAINS: D                                     
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: 5                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PQS                                                   
REMARK 350 APPLY THE FOLLOWING TO CHAINS: E                                     
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: 6                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PQS                                                   
REMARK 350 APPLY THE FOLLOWING TO CHAINS: F                                     
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: 7                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PQS                                                   
REMARK 350 APPLY THE FOLLOWING TO CHAINS: G                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ASP D  48   CB  -  CG  -  OD1 ANGL. DEV. =   5.5 DEGREES          
REMARK 500    ASP E  76   CB  -  CG  -  OD1 ANGL. DEV. =   6.2 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ASP B  26       81.50   -151.49                                   
REMARK 500    PRO B 102      179.37    -49.87                                   
REMARK 500    PRO C 102      168.07    -34.85                                   
REMARK 500    VAL E  13       47.88   -142.45                                   
REMARK 500    ASP E  26       80.25   -153.03                                   
REMARK 500    PRO E 102      161.22    -39.01                                   
REMARK 500    ASP F  26       82.64   -154.47                                   
REMARK 500    ALA F  47       50.63     73.29                                   
REMARK 500    GLU F  80      -18.23    -48.34                                   
REMARK 500    LYS F 101      104.89    168.44                                   
REMARK 500    MET G  87       -0.62     80.79                                   
REMARK 500    LYS G 101      118.30   -164.14                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S A 104  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  45   SG                                                     
REMARK 620 2 F3S A 104   S1  118.7                                              
REMARK 620 3 F3S A 104   S2  113.4 105.7                                        
REMARK 620 4 F3S A 104   S3  123.0  99.0  92.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S A 104  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  93   SG                                                     
REMARK 620 2 F3S A 104   S1  118.1                                              
REMARK 620 3 F3S A 104   S3  114.7  97.0                                        
REMARK 620 4 F3S A 104   S4  111.9 111.8 101.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S A 104  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  51   SG                                                     
REMARK 620 2 F3S A 104   S2  113.3                                              
REMARK 620 3 F3S A 104   S3  122.5  91.9                                        
REMARK 620 4 F3S A 104   S4  111.5 113.1 103.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 105  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  55   SG                                                     
REMARK 620 2 SF4 A 105   S2  112.3                                              
REMARK 620 3 SF4 A 105   S3  120.0  99.4                                        
REMARK 620 4 SF4 A 105   S4  118.9 103.9  99.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 105  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  83   SG                                                     
REMARK 620 2 SF4 A 105   S1  109.6                                              
REMARK 620 3 SF4 A 105   S3  131.2  97.0                                        
REMARK 620 4 SF4 A 105   S4  121.9  98.4  92.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 105  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  86   SG                                                     
REMARK 620 2 SF4 A 105   S1  126.0                                              
REMARK 620 3 SF4 A 105   S2   99.6 101.6                                        
REMARK 620 4 SF4 A 105   S4  127.2  97.4  99.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 105  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  89   SG                                                     
REMARK 620 2 SF4 A 105   S1  117.6                                              
REMARK 620 3 SF4 A 105   S2  114.6 103.9                                        
REMARK 620 4 SF4 A 105   S3  122.0  98.6  96.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A 106  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP A  76   OD1                                                    
REMARK 620 2 HIS A  16   ND1 117.1                                              
REMARK 620 3 HIS A  19   NE2 106.6 111.1                                        
REMARK 620 4 HIS A  34   ND1 104.7 103.9 113.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S B 104  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  45   SG                                                     
REMARK 620 2 F3S B 104   S1  119.5                                              
REMARK 620 3 F3S B 104   S2  113.6 104.2                                        
REMARK 620 4 F3S B 104   S3  122.0  99.0  94.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S B 104  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  93   SG                                                     
REMARK 620 2 F3S B 104   S1  116.0                                              
REMARK 620 3 F3S B 104   S3  116.7  96.6                                        
REMARK 620 4 F3S B 104   S4  112.5 112.7 100.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S B 104  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  51   SG                                                     
REMARK 620 2 F3S B 104   S2  112.3                                              
REMARK 620 3 F3S B 104   S3  123.3  93.1                                        
REMARK 620 4 F3S B 104   S4  112.2 112.8 101.6                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 105  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  55   SG                                                     
REMARK 620 2 SF4 B 105   S2  111.8                                              
REMARK 620 3 SF4 B 105   S3  120.0 100.8                                        
REMARK 620 4 SF4 B 105   S4  119.2 103.4  98.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 105  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  83   SG                                                     
REMARK 620 2 SF4 B 105   S1  109.8                                              
REMARK 620 3 SF4 B 105   S3  130.2  96.7                                        
REMARK 620 4 SF4 B 105   S4  123.1  99.9  91.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 105  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  86   SG                                                     
REMARK 620 2 SF4 B 105   S1  125.4                                              
REMARK 620 3 SF4 B 105   S2   99.7 101.0                                        
REMARK 620 4 SF4 B 105   S4  126.7  98.7  99.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 105  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  89   SG                                                     
REMARK 620 2 SF4 B 105   S1  117.0                                              
REMARK 620 3 SF4 B 105   S2  115.5 103.6                                        
REMARK 620 4 SF4 B 105   S3  120.9  98.3  98.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN B 106  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP B  76   OD1                                                    
REMARK 620 2 HIS B  16   ND1 114.6                                              
REMARK 620 3 HIS B  19   NE2 110.7 107.6                                        
REMARK 620 4 HIS B  34   ND1 106.6 105.5 111.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S C 104  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS C  93   SG                                                     
REMARK 620 2 F3S C 104   S1  117.2                                              
REMARK 620 3 F3S C 104   S3  115.1  97.1                                        
REMARK 620 4 F3S C 104   S4  112.8 112.1 100.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S C 104  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS C  45   SG                                                     
REMARK 620 2 F3S C 104   S1  119.1                                              
REMARK 620 3 F3S C 104   S2  112.4 104.3                                        
REMARK 620 4 F3S C 104   S3  123.9  99.8  93.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S C 104  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS C  51   SG                                                     
REMARK 620 2 F3S C 104   S2  112.8                                              
REMARK 620 3 F3S C 104   S3  122.9  92.3                                        
REMARK 620 4 F3S C 104   S4  111.6 113.9 101.9                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 C 105  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS C  55   SG                                                     
REMARK 620 2 SF4 C 105   S2  111.8                                              
REMARK 620 3 SF4 C 105   S3  120.4 100.0                                        
REMARK 620 4 SF4 C 105   S4  118.9 103.8  99.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 C 105  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS C  83   SG                                                     
REMARK 620 2 SF4 C 105   S1  110.0                                              
REMARK 620 3 SF4 C 105   S3  131.1  97.1                                        
REMARK 620 4 SF4 C 105   S4  121.6  99.2  91.6                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 C 105  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS C  86   SG                                                     
REMARK 620 2 SF4 C 105   S1  125.9                                              
REMARK 620 3 SF4 C 105   S2   99.6 101.5                                        
REMARK 620 4 SF4 C 105   S4  127.1  97.8  99.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 C 105  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS C  89   SG                                                     
REMARK 620 2 SF4 C 105   S1  117.2                                              
REMARK 620 3 SF4 C 105   S2  114.8 104.0                                        
REMARK 620 4 SF4 C 105   S3  122.1  98.2  97.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN C 106  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS C  19   NE2                                                    
REMARK 620 2 ASP C  76   OD1 115.5                                              
REMARK 620 3 HIS C  16   ND1 102.4 118.1                                        
REMARK 620 4 HIS C  34   ND1 111.4 101.9 107.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S D 104  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS D  45   SG                                                     
REMARK 620 2 F3S D 104   S1  119.0                                              
REMARK 620 3 F3S D 104   S2  113.0 104.9                                        
REMARK 620 4 F3S D 104   S3  122.1 100.2  93.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S D 104  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS D  51   SG                                                     
REMARK 620 2 F3S D 104   S2  112.2                                              
REMARK 620 3 F3S D 104   S3  122.9  92.9                                        
REMARK 620 4 F3S D 104   S4  111.3 114.7 101.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S D 104  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS D  93   SG                                                     
REMARK 620 2 F3S D 104   S1  115.9                                              
REMARK 620 3 F3S D 104   S3  115.5  97.1                                        
REMARK 620 4 F3S D 104   S4  112.9 113.4 100.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 D 105  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS D  86   SG                                                     
REMARK 620 2 SF4 D 105   S1  125.6                                              
REMARK 620 3 SF4 D 105   S2   99.2 102.2                                        
REMARK 620 4 SF4 D 105   S4  127.8  97.4  98.6                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 D 105  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS D  89   SG                                                     
REMARK 620 2 SF4 D 105   S1  115.9                                              
REMARK 620 3 SF4 D 105   S2  115.5 105.0                                        
REMARK 620 4 SF4 D 105   S3  122.4  97.8  96.9                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 D 105  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS D  83   SG                                                     
REMARK 620 2 SF4 D 105   S1  110.0                                              
REMARK 620 3 SF4 D 105   S3  129.9  96.5                                        
REMARK 620 4 SF4 D 105   S4  122.7  98.7  92.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 D 105  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS D  55   SG                                                     
REMARK 620 2 SF4 D 105   S2  112.7                                              
REMARK 620 3 SF4 D 105   S3  119.9  99.5                                        
REMARK 620 4 SF4 D 105   S4  118.3 103.5 100.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN D 106  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS D  34   ND1                                                    
REMARK 620 2 HIS D  19   NE2 117.5                                              
REMARK 620 3 HIS D  16   ND1 106.2 109.6                                        
REMARK 620 4 ASP D  76   OD1  99.4 107.8 116.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S E 104  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS E  51   SG                                                     
REMARK 620 2 F3S E 104   S2  113.3                                              
REMARK 620 3 F3S E 104   S3  122.5  93.0                                        
REMARK 620 4 F3S E 104   S4  111.8 112.2 102.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S E 104  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS E  93   SG                                                     
REMARK 620 2 F3S E 104   S1  117.1                                              
REMARK 620 3 F3S E 104   S3  115.8  95.7                                        
REMARK 620 4 F3S E 104   S4  112.0 113.0 101.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S E 104  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS E  45   SG                                                     
REMARK 620 2 F3S E 104   S1  119.8                                              
REMARK 620 3 F3S E 104   S2  112.8 105.8                                        
REMARK 620 4 F3S E 104   S3  122.7  97.9  93.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 E 105  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS E  89   SG                                                     
REMARK 620 2 SF4 E 105   S1  116.6                                              
REMARK 620 3 SF4 E 105   S2  114.5 104.1                                        
REMARK 620 4 SF4 E 105   S3  121.9  98.4  98.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 E 105  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS E  86   SG                                                     
REMARK 620 2 SF4 E 105   S1  125.5                                              
REMARK 620 3 SF4 E 105   S2   99.9 101.8                                        
REMARK 620 4 SF4 E 105   S4  126.5  98.5  99.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 E 105  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS E  83   SG                                                     
REMARK 620 2 SF4 E 105   S1  109.6                                              
REMARK 620 3 SF4 E 105   S3  131.1  96.8                                        
REMARK 620 4 SF4 E 105   S4  121.8  99.9  91.6                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 E 105  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS E  55   SG                                                     
REMARK 620 2 SF4 E 105   S2  112.0                                              
REMARK 620 3 SF4 E 105   S3  119.7 100.5                                        
REMARK 620 4 SF4 E 105   S4  118.9 103.8  99.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN E 106  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS E  19   NE2                                                    
REMARK 620 2 HIS E  16   ND1 121.8                                              
REMARK 620 3 ASP E  76   OD1  97.0 129.4                                        
REMARK 620 4 HIS E  34   ND1 115.3  92.6  98.9                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S F 104  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS F  45   SG                                                     
REMARK 620 2 F3S F 104   S1  118.5                                              
REMARK 620 3 F3S F 104   S2  114.0 104.7                                        
REMARK 620 4 F3S F 104   S3  121.9 100.4  93.3                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S F 104  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS F  93   SG                                                     
REMARK 620 2 F3S F 104   S1  115.9                                              
REMARK 620 3 F3S F 104   S3  115.0  97.7                                        
REMARK 620 4 F3S F 104   S4  113.2 112.5 100.6                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S F 104  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS F  51   SG                                                     
REMARK 620 2 F3S F 104   S2  112.0                                              
REMARK 620 3 F3S F 104   S3  123.3  92.4                                        
REMARK 620 4 F3S F 104   S4  111.4 114.8 101.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 F 105  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS F  89   SG                                                     
REMARK 620 2 SF4 F 105   S1  116.5                                              
REMARK 620 3 SF4 F 105   S2  115.1 104.4                                        
REMARK 620 4 SF4 F 105   S3  122.0  97.6  97.9                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 F 105  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS F  86   SG                                                     
REMARK 620 2 SF4 F 105   S1  125.3                                              
REMARK 620 3 SF4 F 105   S2   99.6 102.3                                        
REMARK 620 4 SF4 F 105   S4  127.1  98.5  98.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 F 105  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS F  83   SG                                                     
REMARK 620 2 SF4 F 105   S1  109.4                                              
REMARK 620 3 SF4 F 105   S3  131.3  96.3                                        
REMARK 620 4 SF4 F 105   S4  122.0  99.3  92.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 F 105  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS F  55   SG                                                     
REMARK 620 2 SF4 F 105   S2  112.1                                              
REMARK 620 3 SF4 F 105   S3  119.9 100.8                                        
REMARK 620 4 SF4 F 105   S4  118.6 102.8  99.9                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN F 106  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP F  76   OD1                                                    
REMARK 620 2 HIS F  34   ND1 104.0                                              
REMARK 620 3 HIS F  19   NE2 119.5 115.1                                        
REMARK 620 4 HIS F  16   ND1 113.3 100.5 103.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S G 104  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS G  45   SG                                                     
REMARK 620 2 F3S G 104   S1  119.3                                              
REMARK 620 3 F3S G 104   S2  113.5 105.1                                        
REMARK 620 4 F3S G 104   S3  122.5  98.9  93.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S G 104  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS G  93   SG                                                     
REMARK 620 2 F3S G 104   S1  117.1                                              
REMARK 620 3 F3S G 104   S3  115.7  96.9                                        
REMARK 620 4 F3S G 104   S4  112.3 111.7 101.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S G 104  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS G  51   SG                                                     
REMARK 620 2 F3S G 104   S2  113.2                                              
REMARK 620 3 F3S G 104   S3  124.1  93.2                                        
REMARK 620 4 F3S G 104   S4  110.3 112.3 102.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 G 105  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS G  89   SG                                                     
REMARK 620 2 SF4 G 105   S1  116.3                                              
REMARK 620 3 SF4 G 105   S2  115.3 104.5                                        
REMARK 620 4 SF4 G 105   S3  121.6  98.5  97.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 G 105  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS G  86   SG                                                     
REMARK 620 2 SF4 G 105   S1  125.6                                              
REMARK 620 3 SF4 G 105   S2   99.7 101.8                                        
REMARK 620 4 SF4 G 105   S4  126.9  97.9  99.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 G 105  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS G  83   SG                                                     
REMARK 620 2 SF4 G 105   S1  109.0                                              
REMARK 620 3 SF4 G 105   S3  130.4  97.0                                        
REMARK 620 4 SF4 G 105   S4  122.8  99.3  92.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 G 105  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS G  55   SG                                                     
REMARK 620 2 SF4 G 105   S2  112.0                                              
REMARK 620 3 SF4 G 105   S3  121.1 100.3                                        
REMARK 620 4 SF4 G 105   S4  117.6 103.5  99.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN G 106  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS G  34   ND1                                                    
REMARK 620 2 ASP G  76   OD1 105.7                                              
REMARK 620 3 HIS G  19   NE2 112.8 108.2                                        
REMARK 620 4 HIS G  16   ND1 100.4 112.1 117.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE F3S A 104                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 A 105                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 106                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE F3S B 104                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 B 105                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN B 106                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE F3S C 104                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 C 105                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN C 106                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE F3S D 104                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 D 105                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN D 106                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE F3S E 104                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 E 105                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN E 106                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE F3S F 104                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 F 105                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN F 106                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: CC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE F3S G 104                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: CC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 G 105                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: CC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN G 106                  
DBREF  2VKR A    1   103  UNP    P49949   FER_ACIAM        1    103             
DBREF  2VKR B    1   103  UNP    P49949   FER_ACIAM        1    103             
DBREF  2VKR C    1   103  UNP    P49949   FER_ACIAM        1    103             
DBREF  2VKR D    1   103  UNP    P49949   FER_ACIAM        1    103             
DBREF  2VKR E    1   103  UNP    P49949   FER_ACIAM        1    103             
DBREF  2VKR F    1   103  UNP    P49949   FER_ACIAM        1    103             
DBREF  2VKR G    1   103  UNP    P49949   FER_ACIAM        1    103             
SEQRES   1 A  103  GLY ILE ASP PRO ASN TYR ARG THR SER ARG GLN VAL VAL          
SEQRES   2 A  103  GLY GLU HIS GLN GLY HIS LYS VAL TYR GLY PRO VAL ASP          
SEQRES   3 A  103  PRO PRO LYS VAL LEU GLY ILE HIS GLY THR ILE VAL GLY          
SEQRES   4 A  103  VAL ASP PHE ASP LEU CYS ILE ALA ASP GLY SER CYS ILE          
SEQRES   5 A  103  THR ALA CYS PRO VAL ASN VAL PHE GLN TRP TYR ASP THR          
SEQRES   6 A  103  PRO GLY HIS PRO ALA SER GLU LYS LYS ALA ASP PRO ILE          
SEQRES   7 A  103  ASN GLU GLN ALA CYS ILE PHE CYS MET ALA CYS VAL ASN          
SEQRES   8 A  103  VAL CYS PRO VAL ALA ALA ILE ASP VAL LYS PRO PRO              
SEQRES   1 B  103  GLY ILE ASP PRO ASN TYR ARG THR SER ARG GLN VAL VAL          
SEQRES   2 B  103  GLY GLU HIS GLN GLY HIS LYS VAL TYR GLY PRO VAL ASP          
SEQRES   3 B  103  PRO PRO LYS VAL LEU GLY ILE HIS GLY THR ILE VAL GLY          
SEQRES   4 B  103  VAL ASP PHE ASP LEU CYS ILE ALA ASP GLY SER CYS ILE          
SEQRES   5 B  103  THR ALA CYS PRO VAL ASN VAL PHE GLN TRP TYR ASP THR          
SEQRES   6 B  103  PRO GLY HIS PRO ALA SER GLU LYS LYS ALA ASP PRO ILE          
SEQRES   7 B  103  ASN GLU GLN ALA CYS ILE PHE CYS MET ALA CYS VAL ASN          
SEQRES   8 B  103  VAL CYS PRO VAL ALA ALA ILE ASP VAL LYS PRO PRO              
SEQRES   1 C  103  GLY ILE ASP PRO ASN TYR ARG THR SER ARG GLN VAL VAL          
SEQRES   2 C  103  GLY GLU HIS GLN GLY HIS LYS VAL TYR GLY PRO VAL ASP          
SEQRES   3 C  103  PRO PRO LYS VAL LEU GLY ILE HIS GLY THR ILE VAL GLY          
SEQRES   4 C  103  VAL ASP PHE ASP LEU CYS ILE ALA ASP GLY SER CYS ILE          
SEQRES   5 C  103  THR ALA CYS PRO VAL ASN VAL PHE GLN TRP TYR ASP THR          
SEQRES   6 C  103  PRO GLY HIS PRO ALA SER GLU LYS LYS ALA ASP PRO ILE          
SEQRES   7 C  103  ASN GLU GLN ALA CYS ILE PHE CYS MET ALA CYS VAL ASN          
SEQRES   8 C  103  VAL CYS PRO VAL ALA ALA ILE ASP VAL LYS PRO PRO              
SEQRES   1 D  103  GLY ILE ASP PRO ASN TYR ARG THR SER ARG GLN VAL VAL          
SEQRES   2 D  103  GLY GLU HIS GLN GLY HIS LYS VAL TYR GLY PRO VAL ASP          
SEQRES   3 D  103  PRO PRO LYS VAL LEU GLY ILE HIS GLY THR ILE VAL GLY          
SEQRES   4 D  103  VAL ASP PHE ASP LEU CYS ILE ALA ASP GLY SER CYS ILE          
SEQRES   5 D  103  THR ALA CYS PRO VAL ASN VAL PHE GLN TRP TYR ASP THR          
SEQRES   6 D  103  PRO GLY HIS PRO ALA SER GLU LYS LYS ALA ASP PRO ILE          
SEQRES   7 D  103  ASN GLU GLN ALA CYS ILE PHE CYS MET ALA CYS VAL ASN          
SEQRES   8 D  103  VAL CYS PRO VAL ALA ALA ILE ASP VAL LYS PRO PRO              
SEQRES   1 E  103  GLY ILE ASP PRO ASN TYR ARG THR SER ARG GLN VAL VAL          
SEQRES   2 E  103  GLY GLU HIS GLN GLY HIS LYS VAL TYR GLY PRO VAL ASP          
SEQRES   3 E  103  PRO PRO LYS VAL LEU GLY ILE HIS GLY THR ILE VAL GLY          
SEQRES   4 E  103  VAL ASP PHE ASP LEU CYS ILE ALA ASP GLY SER CYS ILE          
SEQRES   5 E  103  THR ALA CYS PRO VAL ASN VAL PHE GLN TRP TYR ASP THR          
SEQRES   6 E  103  PRO GLY HIS PRO ALA SER GLU LYS LYS ALA ASP PRO ILE          
SEQRES   7 E  103  ASN GLU GLN ALA CYS ILE PHE CYS MET ALA CYS VAL ASN          
SEQRES   8 E  103  VAL CYS PRO VAL ALA ALA ILE ASP VAL LYS PRO PRO              
SEQRES   1 F  103  GLY ILE ASP PRO ASN TYR ARG THR SER ARG GLN VAL VAL          
SEQRES   2 F  103  GLY GLU HIS GLN GLY HIS LYS VAL TYR GLY PRO VAL ASP          
SEQRES   3 F  103  PRO PRO LYS VAL LEU GLY ILE HIS GLY THR ILE VAL GLY          
SEQRES   4 F  103  VAL ASP PHE ASP LEU CYS ILE ALA ASP GLY SER CYS ILE          
SEQRES   5 F  103  THR ALA CYS PRO VAL ASN VAL PHE GLN TRP TYR ASP THR          
SEQRES   6 F  103  PRO GLY HIS PRO ALA SER GLU LYS LYS ALA ASP PRO ILE          
SEQRES   7 F  103  ASN GLU GLN ALA CYS ILE PHE CYS MET ALA CYS VAL ASN          
SEQRES   8 F  103  VAL CYS PRO VAL ALA ALA ILE ASP VAL LYS PRO PRO              
SEQRES   1 G  103  GLY ILE ASP PRO ASN TYR ARG THR SER ARG GLN VAL VAL          
SEQRES   2 G  103  GLY GLU HIS GLN GLY HIS LYS VAL TYR GLY PRO VAL ASP          
SEQRES   3 G  103  PRO PRO LYS VAL LEU GLY ILE HIS GLY THR ILE VAL GLY          
SEQRES   4 G  103  VAL ASP PHE ASP LEU CYS ILE ALA ASP GLY SER CYS ILE          
SEQRES   5 G  103  THR ALA CYS PRO VAL ASN VAL PHE GLN TRP TYR ASP THR          
SEQRES   6 G  103  PRO GLY HIS PRO ALA SER GLU LYS LYS ALA ASP PRO ILE          
SEQRES   7 G  103  ASN GLU GLN ALA CYS ILE PHE CYS MET ALA CYS VAL ASN          
SEQRES   8 G  103  VAL CYS PRO VAL ALA ALA ILE ASP VAL LYS PRO PRO              
HET    F3S  A 104       7                                                       
HET    SF4  A 105       8                                                       
HET     ZN  A 106       1                                                       
HET    F3S  B 104       7                                                       
HET    SF4  B 105       8                                                       
HET     ZN  B 106       1                                                       
HET    F3S  C 104       7                                                       
HET    SF4  C 105       8                                                       
HET     ZN  C 106       1                                                       
HET    F3S  D 104       7                                                       
HET    SF4  D 105       8                                                       
HET     ZN  D 106       1                                                       
HET    F3S  E 104       7                                                       
HET    SF4  E 105       8                                                       
HET     ZN  E 106       1                                                       
HET    F3S  F 104       7                                                       
HET    SF4  F 105       8                                                       
HET     ZN  F 106       1                                                       
HET    F3S  G 104       7                                                       
HET    SF4  G 105       8                                                       
HET     ZN  G 106       1                                                       
HETNAM     F3S FE3-S4 CLUSTER                                                   
HETNAM     SF4 IRON/SULFUR CLUSTER                                              
HETNAM      ZN ZINC ION                                                         
FORMUL   8  F3S    7(FE3 S4)                                                    
FORMUL   9  SF4    7(FE4 S4)                                                    
FORMUL  10   ZN    7(ZN 2+)                                                     
FORMUL  29  HOH   *109(H2 O)                                                    
HELIX    1   1 ASN A    5  ARG A   10  1                                   6    
HELIX    2   2 GLY A   49  CYS A   55  1                                   7    
HELIX    3   3 ASN A   79  CYS A   83  5                                   5    
HELIX    4   4 MET A   87  CYS A   93  1                                   7    
HELIX    5   5 ASN B    5  ARG B   10  1                                   6    
HELIX    6   6 GLY B   49  CYS B   55  1                                   7    
HELIX    7   7 ASN B   79  CYS B   83  5                                   5    
HELIX    8   8 MET B   87  CYS B   93  1                                   7    
HELIX    9   9 ASN C    5  ARG C   10  1                                   6    
HELIX   10  10 GLY C   49  CYS C   55  1                                   7    
HELIX   11  11 ASN C   79  CYS C   83  5                                   5    
HELIX   12  12 MET C   87  CYS C   93  1                                   7    
HELIX   13  13 ASN D    5  ARG D   10  1                                   6    
HELIX   14  14 GLY D   49  CYS D   55  1                                   7    
HELIX   15  15 ASN D   79  CYS D   83  5                                   5    
HELIX   16  16 MET D   87  CYS D   93  1                                   7    
HELIX   17  17 ASN E    5  ARG E   10  1                                   6    
HELIX   18  18 GLY E   49  CYS E   55  1                                   7    
HELIX   19  19 ASN E   79  CYS E   83  5                                   5    
HELIX   20  20 MET E   87  CYS E   93  1                                   7    
HELIX   21  21 ASN F    5  ARG F   10  1                                   6    
HELIX   22  22 GLY F   49  CYS F   55  1                                   7    
HELIX   23  23 ASN F   79  CYS F   83  5                                   5    
HELIX   24  24 MET F   87  CYS F   93  1                                   7    
HELIX   25  25 ASN G    5  ARG G   10  1                                   6    
HELIX   26  26 GLY G   49  CYS G   55  1                                   7    
HELIX   27  27 ASN G   79  CYS G   83  5                                   5    
HELIX   28  28 MET G   87  CYS G   93  1                                   7    
SHEET    1  AA 5 VAL A  12  HIS A  16  0                                        
SHEET    2  AA 5 HIS A  19  TYR A  22 -1  O  HIS A  19   N  HIS A  16           
SHEET    3  AA 5 ILE A  33  HIS A  34 -1  O  ILE A  33   N  TYR A  22           
SHEET    4  AA 5 VAL A  38  ASP A  41 -1  O  VAL A  40   N  HIS A  34           
SHEET    5  AA 5 ILE A  98  VAL A 100 -1  O  ASP A  99   N  GLY A  39           
SHEET    1  AB 2 GLN A  61  ASP A  64  0                                        
SHEET    2  AB 2 LYS A  73  ASP A  76 -1  O  LYS A  74   N  TYR A  63           
SHEET    1  BA 5 VAL B  12  HIS B  16  0                                        
SHEET    2  BA 5 HIS B  19  TYR B  22 -1  O  HIS B  19   N  HIS B  16           
SHEET    3  BA 5 ILE B  33  HIS B  34 -1  O  ILE B  33   N  TYR B  22           
SHEET    4  BA 5 VAL B  38  ASP B  41 -1  O  VAL B  40   N  HIS B  34           
SHEET    5  BA 5 ILE B  98  VAL B 100 -1  O  ASP B  99   N  GLY B  39           
SHEET    1  BB 2 GLN B  61  ASP B  64  0                                        
SHEET    2  BB 2 LYS B  73  ASP B  76 -1  O  LYS B  74   N  TYR B  63           
SHEET    1  CA 5 VAL C  12  HIS C  16  0                                        
SHEET    2  CA 5 HIS C  19  TYR C  22 -1  O  HIS C  19   N  HIS C  16           
SHEET    3  CA 5 ILE C  33  HIS C  34 -1  O  ILE C  33   N  TYR C  22           
SHEET    4  CA 5 VAL C  38  ASP C  41 -1  O  VAL C  40   N  HIS C  34           
SHEET    5  CA 5 ILE C  98  VAL C 100 -1  O  ASP C  99   N  GLY C  39           
SHEET    1  CB 2 GLN C  61  ASP C  64  0                                        
SHEET    2  CB 2 LYS C  73  ASP C  76 -1  O  LYS C  74   N  TYR C  63           
SHEET    1  DA 5 VAL D  12  HIS D  16  0                                        
SHEET    2  DA 5 HIS D  19  TYR D  22 -1  O  HIS D  19   N  HIS D  16           
SHEET    3  DA 5 ILE D  33  HIS D  34 -1  O  ILE D  33   N  TYR D  22           
SHEET    4  DA 5 VAL D  38  ASP D  41 -1  O  VAL D  40   N  HIS D  34           
SHEET    5  DA 5 ILE D  98  VAL D 100 -1  O  ASP D  99   N  GLY D  39           
SHEET    1  DB 2 GLN D  61  ASP D  64  0                                        
SHEET    2  DB 2 LYS D  73  ASP D  76 -1  O  LYS D  74   N  TYR D  63           
SHEET    1  EA 5 VAL E  12  HIS E  16  0                                        
SHEET    2  EA 5 HIS E  19  TYR E  22 -1  O  HIS E  19   N  HIS E  16           
SHEET    3  EA 5 ILE E  33  HIS E  34 -1  O  ILE E  33   N  TYR E  22           
SHEET    4  EA 5 VAL E  38  ASP E  41 -1  O  VAL E  40   N  HIS E  34           
SHEET    5  EA 5 ILE E  98  VAL E 100 -1  O  ASP E  99   N  GLY E  39           
SHEET    1  EB 2 GLN E  61  ASP E  64  0                                        
SHEET    2  EB 2 LYS E  73  ASP E  76 -1  O  LYS E  74   N  TYR E  63           
SHEET    1  FA 5 VAL F  12  HIS F  16  0                                        
SHEET    2  FA 5 HIS F  19  TYR F  22 -1  O  HIS F  19   N  HIS F  16           
SHEET    3  FA 5 ILE F  33  HIS F  34 -1  O  ILE F  33   N  TYR F  22           
SHEET    4  FA 5 VAL F  38  ASP F  41 -1  O  VAL F  40   N  HIS F  34           
SHEET    5  FA 5 ILE F  98  VAL F 100 -1  O  ASP F  99   N  GLY F  39           
SHEET    1  FB 2 GLN F  61  ASP F  64  0                                        
SHEET    2  FB 2 LYS F  73  ASP F  76 -1  O  LYS F  74   N  TYR F  63           
SHEET    1  GA 5 VAL G  12  HIS G  16  0                                        
SHEET    2  GA 5 HIS G  19  TYR G  22 -1  O  HIS G  19   N  HIS G  16           
SHEET    3  GA 5 ILE G  33  HIS G  34 -1  O  ILE G  33   N  TYR G  22           
SHEET    4  GA 5 VAL G  38  ASP G  41 -1  O  VAL G  40   N  HIS G  34           
SHEET    5  GA 5 ILE G  98  VAL G 100 -1  O  ASP G  99   N  GLY G  39           
SHEET    1  GB 2 GLN G  61  ASP G  64  0                                        
SHEET    2  GB 2 LYS G  73  ASP G  76 -1  O  LYS G  74   N  TYR G  63           
LINK        FE1  F3S A 104                 SG  CYS A  45     1555   1555  2.15  
LINK        FE3  F3S A 104                 SG  CYS A  93     1555   1555  2.20  
LINK        FE4  F3S A 104                 SG  CYS A  51     1555   1555  2.15  
LINK        FE1  SF4 A 105                 SG  CYS A  55     1555   1555  2.17  
LINK        FE2  SF4 A 105                 SG  CYS A  83     1555   1555  2.15  
LINK        FE3  SF4 A 105                 SG  CYS A  86     1555   1555  2.19  
LINK        FE4  SF4 A 105                 SG  CYS A  89     1555   1555  2.21  
LINK        ZN    ZN A 106                 OD1 ASP A  76     1555   1555  1.81  
LINK        ZN    ZN A 106                 ND1 HIS A  16     1555   1555  1.80  
LINK        ZN    ZN A 106                 NE2 HIS A  19     1555   1555  1.78  
LINK        ZN    ZN A 106                 ND1 HIS A  34     1555   1555  1.89  
LINK        FE1  F3S B 104                 SG  CYS B  45     1555   1555  2.15  
LINK        FE3  F3S B 104                 SG  CYS B  93     1555   1555  2.19  
LINK        FE4  F3S B 104                 SG  CYS B  51     1555   1555  2.15  
LINK        FE1  SF4 B 105                 SG  CYS B  55     1555   1555  2.16  
LINK        FE2  SF4 B 105                 SG  CYS B  83     1555   1555  2.14  
LINK        FE3  SF4 B 105                 SG  CYS B  86     1555   1555  2.20  
LINK        FE4  SF4 B 105                 SG  CYS B  89     1555   1555  2.22  
LINK        ZN    ZN B 106                 OD1 ASP B  76     1555   1555  1.80  
LINK        ZN    ZN B 106                 ND1 HIS B  16     1555   1555  1.81  
LINK        ZN    ZN B 106                 NE2 HIS B  19     1555   1555  1.79  
LINK        ZN    ZN B 106                 ND1 HIS B  34     1555   1555  1.89  
LINK        FE3  F3S C 104                 SG  CYS C  93     1555   1555  2.19  
LINK        FE1  F3S C 104                 SG  CYS C  45     1555   1555  2.15  
LINK        FE4  F3S C 104                 SG  CYS C  51     1555   1555  2.15  
LINK        FE1  SF4 C 105                 SG  CYS C  55     1555   1555  2.17  
LINK        FE2  SF4 C 105                 SG  CYS C  83     1555   1555  2.15  
LINK        FE3  SF4 C 105                 SG  CYS C  86     1555   1555  2.19  
LINK        FE4  SF4 C 105                 SG  CYS C  89     1555   1555  2.21  
LINK        ZN    ZN C 106                 NE2 HIS C  19     1555   1555  1.78  
LINK        ZN    ZN C 106                 OD1 ASP C  76     1555   1555  1.80  
LINK        ZN    ZN C 106                 ND1 HIS C  16     1555   1555  1.80  
LINK        ZN    ZN C 106                 ND1 HIS C  34     1555   1555  1.89  
LINK        FE1  F3S D 104                 SG  CYS D  45     1555   1555  2.16  
LINK        FE4  F3S D 104                 SG  CYS D  51     1555   1555  2.16  
LINK        FE3  F3S D 104                 SG  CYS D  93     1555   1555  2.19  
LINK        FE3  SF4 D 105                 SG  CYS D  86     1555   1555  2.18  
LINK        FE4  SF4 D 105                 SG  CYS D  89     1555   1555  2.22  
LINK        FE2  SF4 D 105                 SG  CYS D  83     1555   1555  2.15  
LINK        FE1  SF4 D 105                 SG  CYS D  55     1555   1555  2.17  
LINK        ZN    ZN D 106                 ND1 HIS D  34     1555   1555  1.89  
LINK        ZN    ZN D 106                 NE2 HIS D  19     1555   1555  1.78  
LINK        ZN    ZN D 106                 ND1 HIS D  16     1555   1555  1.80  
LINK        ZN    ZN D 106                 OD1 ASP D  76     1555   1555  1.81  
LINK        FE4  F3S E 104                 SG  CYS E  51     1555   1555  2.15  
LINK        FE3  F3S E 104                 SG  CYS E  93     1555   1555  2.20  
LINK        FE1  F3S E 104                 SG  CYS E  45     1555   1555  2.15  
LINK        FE4  SF4 E 105                 SG  CYS E  89     1555   1555  2.22  
LINK        FE3  SF4 E 105                 SG  CYS E  86     1555   1555  2.19  
LINK        FE2  SF4 E 105                 SG  CYS E  83     1555   1555  2.15  
LINK        FE1  SF4 E 105                 SG  CYS E  55     1555   1555  2.17  
LINK        ZN    ZN E 106                 NE2 HIS E  19     1555   1555  1.78  
LINK        ZN    ZN E 106                 ND1 HIS E  16     1555   1555  1.81  
LINK        ZN    ZN E 106                 OD1 ASP E  76     1555   1555  1.81  
LINK        ZN    ZN E 106                 ND1 HIS E  34     1555   1555  1.89  
LINK        FE1  F3S F 104                 SG  CYS F  45     1555   1555  2.16  
LINK        FE3  F3S F 104                 SG  CYS F  93     1555   1555  2.20  
LINK        FE4  F3S F 104                 SG  CYS F  51     1555   1555  2.15  
LINK        FE4  SF4 F 105                 SG  CYS F  89     1555   1555  2.21  
LINK        FE3  SF4 F 105                 SG  CYS F  86     1555   1555  2.19  
LINK        FE2  SF4 F 105                 SG  CYS F  83     1555   1555  2.15  
LINK        FE1  SF4 F 105                 SG  CYS F  55     1555   1555  2.17  
LINK        ZN    ZN F 106                 OD1 ASP F  76     1555   1555  1.80  
LINK        ZN    ZN F 106                 ND1 HIS F  34     1555   1555  1.89  
LINK        ZN    ZN F 106                 NE2 HIS F  19     1555   1555  1.78  
LINK        ZN    ZN F 106                 ND1 HIS F  16     1555   1555  1.82  
LINK        FE1  F3S G 104                 SG  CYS G  45     1555   1555  2.15  
LINK        FE3  F3S G 104                 SG  CYS G  93     1555   1555  2.19  
LINK        FE4  F3S G 104                 SG  CYS G  51     1555   1555  2.15  
LINK        FE4  SF4 G 105                 SG  CYS G  89     1555   1555  2.22  
LINK        FE3  SF4 G 105                 SG  CYS G  86     1555   1555  2.19  
LINK        FE2  SF4 G 105                 SG  CYS G  83     1555   1555  2.15  
LINK        FE1  SF4 G 105                 SG  CYS G  55     1555   1555  2.17  
LINK        ZN    ZN G 106                 ND1 HIS G  34     1555   1555  1.89  
LINK        ZN    ZN G 106                 OD1 ASP G  76     1555   1555  1.79  
LINK        ZN    ZN G 106                 NE2 HIS G  19     1555   1555  1.78  
LINK        ZN    ZN G 106                 ND1 HIS G  16     1555   1555  1.81  
CISPEP   1 GLY A   23    PRO A   24          0         1.25                     
CISPEP   2 PRO A   27    PRO A   28          0        -1.52                     
CISPEP   3 GLY B   23    PRO B   24          0         2.90                     
CISPEP   4 PRO B   27    PRO B   28          0         1.79                     
CISPEP   5 GLY C   23    PRO C   24          0        -0.05                     
CISPEP   6 PRO C   27    PRO C   28          0         3.65                     
CISPEP   7 GLY D   23    PRO D   24          0         0.00                     
CISPEP   8 PRO D   27    PRO D   28          0         3.12                     
CISPEP   9 GLY E   23    PRO E   24          0        -4.28                     
CISPEP  10 PRO E   27    PRO E   28          0        -1.54                     
CISPEP  11 GLY F   23    PRO F   24          0         2.81                     
CISPEP  12 PRO F   27    PRO F   28          0         3.74                     
CISPEP  13 GLY G   23    PRO G   24          0        -0.01                     
CISPEP  14 PRO G   27    PRO G   28          0        -4.15                     
SITE     1 AC1  7 CYS A  45  ILE A  46  ASP A  48  GLY A  49                    
SITE     2 AC1  7 SER A  50  CYS A  51  CYS A  93                               
SITE     1 AC2  7 CYS A  55  VAL A  59  CYS A  83  ILE A  84                    
SITE     2 AC2  7 CYS A  86  MET A  87  CYS A  89                               
SITE     1 AC3  4 HIS A  16  HIS A  19  HIS A  34  ASP A  76                    
SITE     1 AC4  8 CYS B  45  ILE B  46  ALA B  47  ASP B  48                    
SITE     2 AC4  8 GLY B  49  SER B  50  CYS B  51  CYS B  93                    
SITE     1 AC5  6 CYS B  55  VAL B  59  CYS B  83  CYS B  86                    
SITE     2 AC5  6 MET B  87  CYS B  89                                          
SITE     1 AC6  4 HIS B  16  HIS B  19  HIS B  34  ASP B  76                    
SITE     1 AC7  8 CYS C  45  ILE C  46  ASP C  48  GLY C  49                    
SITE     2 AC7  8 SER C  50  CYS C  51  ALA C  75  CYS C  93                    
SITE     1 AC8  7 CYS C  55  VAL C  59  CYS C  83  ILE C  84                    
SITE     2 AC8  7 CYS C  86  MET C  87  CYS C  89                               
SITE     1 AC9  4 HIS C  16  HIS C  19  HIS C  34  ASP C  76                    
SITE     1 BC1  9 CYS D  45  ILE D  46  ALA D  47  ASP D  48                    
SITE     2 BC1  9 GLY D  49  SER D  50  CYS D  51  ALA D  75                    
SITE     3 BC1  9 CYS D  93                                                     
SITE     1 BC2  8 CYS D  55  VAL D  57  PHE D  60  CYS D  83                    
SITE     2 BC2  8 ILE D  84  CYS D  86  MET D  87  CYS D  89                    
SITE     1 BC3  4 HIS D  16  HIS D  19  HIS D  34  ASP D  76                    
SITE     1 BC4  8 CYS E  45  ILE E  46  ALA E  47  ASP E  48                    
SITE     2 BC4  8 GLY E  49  SER E  50  CYS E  51  CYS E  93                    
SITE     1 BC5  7 CYS E  55  VAL E  59  CYS E  83  ILE E  84                    
SITE     2 BC5  7 CYS E  86  MET E  87  CYS E  89                               
SITE     1 BC6  4 HIS E  16  HIS E  19  HIS E  34  ASP E  76                    
SITE     1 BC7  7 CYS F  45  ILE F  46  ALA F  47  ASP F  48                    
SITE     2 BC7  7 GLY F  49  CYS F  51  CYS F  93                               
SITE     1 BC8  7 CYS F  55  VAL F  59  CYS F  83  ILE F  84                    
SITE     2 BC8  7 CYS F  86  MET F  87  CYS F  89                               
SITE     1 BC9  4 HIS F  16  HIS F  19  HIS F  34  ASP F  76                    
SITE     1 CC1  8 CYS G  45  ILE G  46  ASP G  48  GLY G  49                    
SITE     2 CC1  8 SER G  50  CYS G  51  ALA G  75  CYS G  93                    
SITE     1 CC2  7 CYS G  55  VAL G  59  CYS G  83  ILE G  84                    
SITE     2 CC2  7 CYS G  86  MET G  87  CYS G  89                               
SITE     1 CC3  4 HIS G  16  HIS G  19  HIS G  34  ASP G  76                    
CRYST1  117.500  117.500   50.900  90.00  90.00 120.00 P 31         21          
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      0.008511  0.004914  0.000000        0.00000                         
SCALE2      0.000000  0.009827  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.019646        0.00000                         
MTRIX1   1  0.109090 -0.864130  0.491300       71.42393    1                    
MTRIX2   1  0.148980  0.502880  0.851420        4.73281    1                    
MTRIX3   1 -0.982810 -0.019680  0.183590        0.23226    1                    
MTRIX1   2 -0.461330  0.887060 -0.017170       -2.08640    1                    
MTRIX2   2  0.887020  0.460700 -0.030890        1.61628    1                    
MTRIX3   2 -0.019490 -0.029480 -0.999380       54.18728    1                    
MTRIX1   3 -0.815090 -0.321230 -0.482120       96.95162    1                    
MTRIX2   3  0.361440  0.368410 -0.856530       49.48711    1                    
MTRIX3   3  0.452760 -0.872400 -0.184180       11.46147    1                    
MTRIX1   4 -0.405570 -0.913860 -0.019250      117.25011    1                    
MTRIX2   4  0.914050 -0.405340 -0.014810       55.82421    1                    
MTRIX3   4  0.005730 -0.023610  0.999700      -17.61574    1                    
MTRIX1   5 -0.831590  0.244830  0.498520        2.85829    1                    
MTRIX2   5  0.415850 -0.320510  0.851090       21.96861    1                    
MTRIX3   5  0.368150  0.915060  0.164720       -3.64962    1                    
MTRIX1   6 -0.527120 -0.647090  0.550840       61.41705    1                    
MTRIX2   6 -0.634400 -0.131640 -0.761710      145.93777    1                    
MTRIX3   6  0.565410 -0.750970 -0.341120       64.36745    1                    
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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