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Database: PDB
Entry: 2ZVS
LinkDB: 2ZVS
Original site: 2ZVS 
HEADER    ELECTRON TRANSPORT                      18-NOV-08   2ZVS              
TITLE     CRYSTAL STRUCTURE OF THE 2[4FE-4S] FERREDOXIN FROM ESCHERICHIA COLI   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: UNCHARACTERIZED FERREDOXIN-LIKE PROTEIN YFHL;              
COMPND   3 CHAIN: A, B, C;                                                      
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;                               
SOURCE   3 ORGANISM_TAXID: 83333;                                               
SOURCE   4 STRAIN: K-12;                                                        
SOURCE   5 GENE: YFHL;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: K38;                                       
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PGP1-2                                    
KEYWDS    ELECTRON TRANSPORT, FERREDOXIN, [4FE-4S] CLUSTERS, IRON-SULFUR        
KEYWDS   2 CLUSTERS, ESCHERICHIA COLI, REDUCTION POTENTIAL, IRON BINDING        
KEYWDS   3 PROTEIN, IRON, METAL-BINDING                                         
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    P.GIASTAS,M.I.MAVRIDIS                                                
REVDAT   2   13-JUL-11 2ZVS    1       VERSN                                    
REVDAT   1   25-AUG-09 2ZVS    0                                                
JRNL        AUTH   E.SARIDAKIS,P.GIASTAS,G.EFTHYMIOU,V.THOMA,J.M.MOULIS,        
JRNL        AUTH 2 P.KYRITSIS,I.M.MAVRIDIS                                      
JRNL        TITL   INSIGHT INTO THE PROTEIN AND SOLVENT CONTRIBUTIONS TO THE    
JRNL        TITL 2 REDUCTION POTENTIALS OF [4FE-4S]2+/+ CLUSTERS: CRYSTAL       
JRNL        TITL 3 STRUCTURES OF THE ALLOCHROMATIUM VINOSUM FERREDOXIN VARIANTS 
JRNL        TITL 4 C57A AND V13G AND THE HOMOLOGOUS ESCHERICHIA COLI FERREDOXIN 
JRNL        REF    J.BIOL.INORG.CHEM.            V.  14   783 2009              
JRNL        REFN                   ISSN 0949-8257                               
JRNL        PMID   19290553                                                     
JRNL        DOI    10.1007/S00775-009-0492-X                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.65 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) : 1.65                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 30.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 4.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 100.0                          
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) : 0.211                  
REMARK   3   R VALUE          (WORKING SET, NO CUTOFF) : 0.211                  
REMARK   3   FREE R VALUE                  (NO CUTOFF) : 0.273                  
REMARK   3   FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : 2.900                  
REMARK   3   FREE R VALUE TEST SET COUNT   (NO CUTOFF) : 2080                   
REMARK   3   TOTAL NUMBER OF REFLECTIONS   (NO CUTOFF) : 71543                  
REMARK   3                                                                      
REMARK   3  FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F).                     
REMARK   3   R VALUE   (WORKING + TEST SET, F>4SIG(F)) : 0.205                  
REMARK   3   R VALUE          (WORKING SET, F>4SIG(F)) : 0.203                  
REMARK   3   FREE R VALUE                  (F>4SIG(F)) : 0.264                  
REMARK   3   FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : 2.900                  
REMARK   3   FREE R VALUE TEST SET COUNT   (F>4SIG(F)) : 1944                   
REMARK   3   TOTAL NUMBER OF REFLECTIONS   (F>4SIG(F)) : 66962                  
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS      : 1894                                          
REMARK   3   NUCLEIC ACID ATOMS : 0                                             
REMARK   3   HETEROGEN ATOMS    : 48                                            
REMARK   3   SOLVENT ATOMS      : 179                                           
REMARK   3                                                                      
REMARK   3  MODEL REFINEMENT.                                                   
REMARK   3   OCCUPANCY SUM OF NON-HYDROGEN ATOMS      : 2042.00                 
REMARK   3   OCCUPANCY SUM OF HYDROGEN ATOMS          : 0.00                    
REMARK   3   NUMBER OF DISCRETELY DISORDERED RESIDUES : 0                       
REMARK   3   NUMBER OF LEAST-SQUARES PARAMETERS       : 8484                    
REMARK   3   NUMBER OF RESTRAINTS                     : 8348                    
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM RESTRAINT TARGET VALUES.                        
REMARK   3   BOND LENGTHS                         (A) : 0.019                   
REMARK   3   ANGLE DISTANCES                      (A) : 0.061                   
REMARK   3   SIMILAR DISTANCES (NO TARGET VALUES) (A) : 0.000                   
REMARK   3   DISTANCES FROM RESTRAINT PLANES      (A) : 0.035                   
REMARK   3   ZERO CHIRAL VOLUMES               (A**3) : 0.105                   
REMARK   3   NON-ZERO CHIRAL VOLUMES           (A**3) : 0.113                   
REMARK   3   ANTI-BUMPING DISTANCE RESTRAINTS     (A) : 0.021                   
REMARK   3   RIGID-BOND ADP COMPONENTS         (A**2) : 0.000                   
REMARK   3   SIMILAR ADP COMPONENTS            (A**2) : 0.128                   
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 & HUBER                        
REMARK   3   SPECIAL CASE: NULL                                                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THE FILE CONTAINS FRIEDEL PAIR. USED      
REMARK   3  WEIGHTED CONJUGATED GRADIENT MATRIX LEAST SQUARES PROCEDURE.        
REMARK   4                                                                      
REMARK   4 2ZVS COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 19-NOV-08.                  
REMARK 100 THE RCSB ID CODE IS RCSB028487.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 25-JUL-05                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 9.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : EMBL/DESY, HAMBURG                 
REMARK 200  BEAMLINE                       : X13                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.81                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 71543                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.650                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : NULL                               
REMARK 200  DATA REDUNDANCY                : 5.800                              
REMARK 200  R MERGE                    (I) : 0.06600                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.65                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.68                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 1BLU                                                 
REMARK 200                                                                      
REMARK 200 REMARK: THE FILE CONTAINS FRIEDEL PAIR.                              
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 56.52                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.83                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.5M CACL2, 0.1M TRIS-HCL, 20% PEG       
REMARK 280  4000, PH 9.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K       
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 62                             
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+2/3                                            
REMARK 290       3555   -X+Y,-X,Z+1/3                                           
REMARK 290       4555   -X,-Y,Z                                                 
REMARK 290       5555   Y,-X+Y,Z+2/3                                            
REMARK 290       6555   X-Y,X,Z+1/3                                             
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       88.24467            
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       44.12233            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       88.24467            
REMARK 290   SMTRY1   6  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       44.12233            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2, 3                                                 
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 300 REMARK: THE BIOLOGICAL UNIT IS UNKNOWN.                              
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: PISA                                                  
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: PISA                                                  
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: PISA                                                  
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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH B  92  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH B 104  LIES ON A SPECIAL POSITION.                          
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     ALA A    82                                                      
REMARK 465     ASP A    83                                                      
REMARK 465     LYS A    84                                                      
REMARK 465     ILE A    85                                                      
REMARK 465     HIS B    81                                                      
REMARK 465     ALA B    82                                                      
REMARK 465     ASP B    83                                                      
REMARK 465     LYS B    84                                                      
REMARK 465     ILE B    85                                                      
REMARK 465     HIS C    81                                                      
REMARK 465     ALA C    82                                                      
REMARK 465     ASP C    83                                                      
REMARK 465     LYS C    84                                                      
REMARK 465     ILE C    85                                                      
REMARK 475                                                                      
REMARK 475 ZERO OCCUPANCY RESIDUES                                              
REMARK 475 THE FOLLOWING RESIDUES WERE MODELED WITH ZERO OCCUPANCY.             
REMARK 475 THE LOCATION AND PROPERTIES OF THESE RESIDUES MAY NOT                
REMARK 475 BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;                      
REMARK 475 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE)          
REMARK 475   M RES C SSEQI                                                      
REMARK 475     HIS C   80                                                       
REMARK 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     TRP A   73   CB   CG   CD1  CD2  NE1  CE2  CE3                   
REMARK 480     TRP A   73   CZ2  CZ3  CH2                                       
REMARK 480     MET B   25   N    CA   CB   CG   SD   CE                         
REMARK 480     ILE B   55   CB   CG2                                            
REMARK 480     TRP B   73   CG   CD2  CE2  CZ2  CH2                             
REMARK 480     ASP C   27   N    CA   C    O    CB   CG                         
REMARK 480     HIS C   28   O    CB   CG   ND1  CD2                             
REMARK 480     GLU C   67   CB   CG   CD   OE1  OE2                             
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   OE2  GLU C    67     CD   GLU C    69              2.16            
REMARK 500   OE2  GLU C    67     CG   GLU C    69              2.16            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   CG1  VAL B    41     CE1  HIS C    80     4545     1.50            
REMARK 500   CG1  VAL B    41     ND1  HIS C    80     4545     1.84            
REMARK 500   CG1  VAL B    41     NE2  HIS C    80     4545     2.00            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    LEU A   2   O   -  C   -  N   ANGL. DEV. =  10.0 DEGREES          
REMARK 500    ILE A   4   CB  -  CG1 -  CD1 ANGL. DEV. =  27.3 DEGREES          
REMARK 500    THR A   5   C   -  N   -  CA  ANGL. DEV. =  20.3 DEGREES          
REMARK 500    MET A  25   O   -  C   -  N   ANGL. DEV. = -14.2 DEGREES          
REMARK 500    GLY A  26   C   -  N   -  CA  ANGL. DEV. = -12.8 DEGREES          
REMARK 500    ASP A  27   CB  -  CG  -  OD2 ANGL. DEV. =  -6.8 DEGREES          
REMARK 500    GLY A  26   O   -  C   -  N   ANGL. DEV. =  10.3 DEGREES          
REMARK 500    ILE A  32   CA  -  C   -  O   ANGL. DEV. =  13.7 DEGREES          
REMARK 500    ILE A  32   O   -  C   -  N   ANGL. DEV. = -10.1 DEGREES          
REMARK 500    ASN A  33   O   -  C   -  N   ANGL. DEV. =  14.0 DEGREES          
REMARK 500    ASP A  35   CB  -  CG  -  OD1 ANGL. DEV. =  14.8 DEGREES          
REMARK 500    CYS A  37   N   -  CA  -  CB  ANGL. DEV. =   9.2 DEGREES          
REMARK 500    CYS A  37   CA  -  CB  -  SG  ANGL. DEV. =  12.7 DEGREES          
REMARK 500    CYS A  40   O   -  C   -  N   ANGL. DEV. =  12.7 DEGREES          
REMARK 500    TYR A  44   CA  -  CB  -  CG  ANGL. DEV. =  19.2 DEGREES          
REMARK 500    TYR A  44   CB  -  CG  -  CD2 ANGL. DEV. =   6.8 DEGREES          
REMARK 500    TYR A  44   CB  -  CG  -  CD1 ANGL. DEV. =  -4.7 DEGREES          
REMARK 500    GLU A  45   OE1 -  CD  -  OE2 ANGL. DEV. =  -8.8 DEGREES          
REMARK 500    THR A  48   CA  -  CB  -  OG1 ANGL. DEV. =  13.3 DEGREES          
REMARK 500    THR A  48   CA  -  CB  -  CG2 ANGL. DEV. = -12.4 DEGREES          
REMARK 500    VAL A  52   O   -  C   -  N   ANGL. DEV. =  -9.9 DEGREES          
REMARK 500    PRO A  56   CA  -  N   -  CD  ANGL. DEV. = -15.2 DEGREES          
REMARK 500    PRO A  56   N   -  CA  -  CB  ANGL. DEV. =  -7.4 DEGREES          
REMARK 500    PRO A  56   C   -  N   -  CA  ANGL. DEV. =  39.2 DEGREES          
REMARK 500    PRO A  56   C   -  N   -  CD  ANGL. DEV. = -24.3 DEGREES          
REMARK 500    THR A  58   O   -  C   -  N   ANGL. DEV. =  10.4 DEGREES          
REMARK 500    ILE A  59   C   -  N   -  CA  ANGL. DEV. =  18.2 DEGREES          
REMARK 500    LYS A  61   CA  -  C   -  O   ANGL. DEV. =  23.9 DEGREES          
REMARK 500    LYS A  61   C   -  N   -  CA  ANGL. DEV. = -16.5 DEGREES          
REMARK 500    ASP A  62   CB  -  CG  -  OD2 ANGL. DEV. =   6.8 DEGREES          
REMARK 500    LYS A  61   CA  -  C   -  N   ANGL. DEV. = -13.9 DEGREES          
REMARK 500    LYS A  61   O   -  C   -  N   ANGL. DEV. = -10.3 DEGREES          
REMARK 500    ASP A  62   C   -  N   -  CA  ANGL. DEV. =  15.8 DEGREES          
REMARK 500    GLU A  69   CB  -  CA  -  C   ANGL. DEV. =  13.0 DEGREES          
REMARK 500    THR A  68   O   -  C   -  N   ANGL. DEV. = -11.5 DEGREES          
REMARK 500    GLU A  69   C   -  N   -  CA  ANGL. DEV. = -18.3 DEGREES          
REMARK 500    LEU A  72   CA  -  CB  -  CG  ANGL. DEV. =  14.1 DEGREES          
REMARK 500    LEU A  72   O   -  C   -  N   ANGL. DEV. =  11.7 DEGREES          
REMARK 500    PHE A  76   CB  -  CG  -  CD2 ANGL. DEV. =  -7.7 DEGREES          
REMARK 500    PHE A  76   CB  -  CG  -  CD1 ANGL. DEV. =   7.7 DEGREES          
REMARK 500    VAL A  77   CB  -  CA  -  C   ANGL. DEV. =  13.8 DEGREES          
REMARK 500    VAL A  77   N   -  CA  -  CB  ANGL. DEV. = -14.9 DEGREES          
REMARK 500    VAL A  77   CG1 -  CB  -  CG2 ANGL. DEV. = -16.2 DEGREES          
REMARK 500    VAL A  77   CA  -  CB  -  CG1 ANGL. DEV. =  28.0 DEGREES          
REMARK 500    VAL A  77   CA  -  CB  -  CG2 ANGL. DEV. = -13.5 DEGREES          
REMARK 500    LEU A  78   CB  -  CG  -  CD2 ANGL. DEV. =  12.4 DEGREES          
REMARK 500    LEU A  78   CA  -  C   -  O   ANGL. DEV. =  13.7 DEGREES          
REMARK 500    MET A  79   CA  -  C   -  O   ANGL. DEV. = -16.1 DEGREES          
REMARK 500    LEU A  78   O   -  C   -  N   ANGL. DEV. = -10.1 DEGREES          
REMARK 500    HIS A  80   CA  -  C   -  O   ANGL. DEV. = -14.6 DEGREES          
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     104 ANGLE DEVIATIONS.                             
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    ASN A  10       65.69     37.14                                   
REMARK 500    ASP A  12       -9.26     61.30                                   
REMARK 500    GLU A  21       45.74     38.25                                   
REMARK 500    ASP A  27      -74.83    -33.91                                   
REMARK 500    PRO A  56       81.73     14.59                                   
REMARK 500    ALA A  64       58.43   -154.58                                   
REMARK 500    HIS A  80      -12.65    110.80                                   
REMARK 500    CYS B   8      132.46    -32.88                                   
REMARK 500    ASP B  12        8.50     52.63                                   
REMARK 500    GLU B  21       53.66     33.41                                   
REMARK 500    ASP B  27      -77.61    -69.20                                   
REMARK 500    CYS B  40       12.92     51.35                                   
REMARK 500    PRO B  47      114.64    -30.90                                   
REMARK 500    ILE B  55       88.40   -154.38                                   
REMARK 500    PRO B  56       46.62     -1.91                                   
REMARK 500    LYS C   6        1.25    -66.99                                   
REMARK 500    ASN C  10       48.82     70.67                                   
REMARK 500    ASP C  27      -41.93    -20.66                                   
REMARK 500    CYS C  40       18.79     56.50                                   
REMARK 500    PRO C  56       49.56      5.45                                   
REMARK 500    VAL C  66      133.83    176.91                                   
REMARK 500    MET C  79      -64.44   -104.20                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 ILE A   55     PRO A   56                 -124.03                    
REMARK 500 MET A   79     HIS A   80                  109.44                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500    HIS A  80        22.8      L          L   OUTSIDE RANGE           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 125        DISTANCE =  5.95 ANGSTROMS                       
REMARK 525    HOH A 126        DISTANCE =  7.97 ANGSTROMS                       
REMARK 525    HOH A 136        DISTANCE =  6.48 ANGSTROMS                       
REMARK 525    HOH A 147        DISTANCE =  5.85 ANGSTROMS                       
REMARK 525    HOH A 172        DISTANCE =  5.96 ANGSTROMS                       
REMARK 525    HOH A 176        DISTANCE =  5.36 ANGSTROMS                       
REMARK 525    HOH B  92        DISTANCE =  5.40 ANGSTROMS                       
REMARK 525    HOH B  94        DISTANCE =  6.15 ANGSTROMS                       
REMARK 525    HOH B 103        DISTANCE =  5.52 ANGSTROMS                       
REMARK 525    HOH B 112        DISTANCE =  6.85 ANGSTROMS                       
REMARK 525    HOH B 113        DISTANCE =  6.14 ANGSTROMS                       
REMARK 525    HOH B 128        DISTANCE =  6.58 ANGSTROMS                       
REMARK 525    HOH B 129        DISTANCE =  5.09 ANGSTROMS                       
REMARK 525    HOH B 131        DISTANCE =  5.01 ANGSTROMS                       
REMARK 525    HOH B 141        DISTANCE =  6.85 ANGSTROMS                       
REMARK 525    HOH B 143        DISTANCE =  5.19 ANGSTROMS                       
REMARK 525    HOH C  90        DISTANCE =  5.64 ANGSTROMS                       
REMARK 525    HOH C  94        DISTANCE =  8.27 ANGSTROMS                       
REMARK 525    HOH C 103        DISTANCE =  5.22 ANGSTROMS                       
REMARK 525    HOH C 111        DISTANCE =  6.15 ANGSTROMS                       
REMARK 525    HOH C 112        DISTANCE =  5.13 ANGSTROMS                       
REMARK 525    HOH C 118        DISTANCE =  6.13 ANGSTROMS                       
REMARK 525    HOH C 127        DISTANCE =  5.21 ANGSTROMS                       
REMARK 525    HOH C 130        DISTANCE =  5.05 ANGSTROMS                       
REMARK 525    HOH C 133        DISTANCE =  5.16 ANGSTROMS                       
REMARK 525    HOH C 134        DISTANCE =  9.29 ANGSTROMS                       
REMARK 525    HOH C 155        DISTANCE =  5.60 ANGSTROMS                       
REMARK 525    HOH C 170        DISTANCE =  5.81 ANGSTROMS                       
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 101  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A   8   SG                                                     
REMARK 620 2 SF4 A 101   S2  121.7                                              
REMARK 620 3 SF4 A 101   S3  120.9 107.0                                        
REMARK 620 4 SF4 A 101   S4   96.7 101.8 104.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 101  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  11   SG                                                     
REMARK 620 2 SF4 A 101   S1   98.6                                              
REMARK 620 3 SF4 A 101   S3  122.2 104.0                                        
REMARK 620 4 SF4 A 101   S4  122.6 101.6 103.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 101  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  14   SG                                                     
REMARK 620 2 SF4 A 101   S1  115.6                                              
REMARK 620 3 SF4 A 101   S2  120.6 100.5                                        
REMARK 620 4 SF4 A 101   S4  114.1 102.7 100.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 102  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  18   SG                                                     
REMARK 620 2 SF4 A 102   S1  107.6                                              
REMARK 620 3 SF4 A 102   S2  116.6 105.1                                        
REMARK 620 4 SF4 A 102   S3  110.7 108.0 108.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 102  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  37   SG                                                     
REMARK 620 2 SF4 A 102   S2  115.2                                              
REMARK 620 3 SF4 A 102   S3  117.6 108.6                                        
REMARK 620 4 SF4 A 102   S4  104.0 105.5 104.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 102  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  40   SG                                                     
REMARK 620 2 SF4 A 102   S1   97.9                                              
REMARK 620 3 SF4 A 102   S3  120.8 109.4                                        
REMARK 620 4 SF4 A 102   S4  117.0 105.3 105.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 102  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  49   SG                                                     
REMARK 620 2 SF4 A 102   S1  109.2                                              
REMARK 620 3 SF4 A 102   S2  128.7 105.0                                        
REMARK 620 4 SF4 A 102   S4  100.7 105.5 105.6                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 101  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  53   SG                                                     
REMARK 620 2 SF4 A 101   S1  105.4                                              
REMARK 620 3 SF4 A 101   S2  119.6 101.5                                        
REMARK 620 4 SF4 A 101   S3  115.5 105.6 107.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 203  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B   8   SG                                                     
REMARK 620 2 SF4 B 203   S2  117.3                                              
REMARK 620 3 SF4 B 203   S3  120.0 104.6                                        
REMARK 620 4 SF4 B 203   S4  105.1 105.4 102.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 203  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  11   SG                                                     
REMARK 620 2 SF4 B 203   S1  106.7                                              
REMARK 620 3 SF4 B 203   S3  100.4 109.0                                        
REMARK 620 4 SF4 B 203   S4  133.6 103.0 102.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 203  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  14   SG                                                     
REMARK 620 2 SF4 B 203   S1  102.6                                              
REMARK 620 3 SF4 B 203   S2  117.6 106.9                                        
REMARK 620 4 SF4 B 203   S4  119.0 102.7 106.3                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 304  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  18   SG                                                     
REMARK 620 2 SF4 B 304   S1  104.8                                              
REMARK 620 3 SF4 B 304   S2  117.6 110.3                                        
REMARK 620 4 SF4 B 304   S3  112.0 106.4 105.3                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 304  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  37   SG                                                     
REMARK 620 2 SF4 B 304   S2  117.2                                              
REMARK 620 3 SF4 B 304   S3  115.2 105.8                                        
REMARK 620 4 SF4 B 304   S4  112.9 103.2 100.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 304  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  40   SG                                                     
REMARK 620 2 SF4 B 304   S1   95.4                                              
REMARK 620 3 SF4 B 304   S3  124.2 106.9                                        
REMARK 620 4 SF4 B 304   S4  122.3 105.4 100.3                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 304  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  49   SG                                                     
REMARK 620 2 SF4 B 304   S1  114.7                                              
REMARK 620 3 SF4 B 304   S2  118.6 111.3                                        
REMARK 620 4 SF4 B 304   S4  100.1 106.0 104.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 203  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  53   SG                                                     
REMARK 620 2 SF4 B 203   S1  119.4                                              
REMARK 620 3 SF4 B 203   S2  106.5 106.6                                        
REMARK 620 4 SF4 B 203   S3  109.7 108.9 104.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 C 405  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS C   8   SG                                                     
REMARK 620 2 SF4 C 405   S2  119.7                                              
REMARK 620 3 SF4 C 405   S3  122.8 103.1                                        
REMARK 620 4 SF4 C 405   S4   94.9 109.5 105.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 C 405  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS C  11   SG                                                     
REMARK 620 2 SF4 C 405   S1  100.9                                              
REMARK 620 3 SF4 C 405   S3  112.7 110.0                                        
REMARK 620 4 SF4 C 405   S4  119.8 107.4 105.6                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 C 405  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS C  14   SG                                                     
REMARK 620 2 SF4 C 405   S1  112.2                                              
REMARK 620 3 SF4 C 405   S2  116.8 102.7                                        
REMARK 620 4 SF4 C 405   S4  108.9 107.3 108.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 C 506  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS C  18   SG                                                     
REMARK 620 2 SF4 C 506   S1  108.4                                              
REMARK 620 3 SF4 C 506   S2  117.0 103.6                                        
REMARK 620 4 SF4 C 506   S3  113.8 106.1 107.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 C 506  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS C  37   SG                                                     
REMARK 620 2 SF4 C 506   S2  109.0                                              
REMARK 620 3 SF4 C 506   S3  116.1 106.3                                        
REMARK 620 4 SF4 C 506   S4  114.2 109.1 101.6                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 C 506  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS C  40   SG                                                     
REMARK 620 2 SF4 C 506   S1   96.2                                              
REMARK 620 3 SF4 C 506   S3  124.0 106.8                                        
REMARK 620 4 SF4 C 506   S4  120.2 104.8 102.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 C 506  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS C  49   SG                                                     
REMARK 620 2 SF4 C 506   S1  111.5                                              
REMARK 620 3 SF4 C 506   S2  124.2 103.9                                        
REMARK 620 4 SF4 C 506   S4  102.9 103.7 109.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 C 405  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS C  53   SG                                                     
REMARK 620 2 SF4 C 405   S1  108.1                                              
REMARK 620 3 SF4 C 405   S2  120.0 103.3                                        
REMARK 620 4 SF4 C 405   S3  113.0 110.1 101.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 A 101                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 A 102                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 B 203                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 B 304                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 C 405                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 C 506                 
DBREF  2ZVS A    1    85  UNP    P52102   YFHL_ECOLI       2     86             
DBREF  2ZVS B    1    85  UNP    P52102   YFHL_ECOLI       2     86             
DBREF  2ZVS C    1    85  UNP    P52102   YFHL_ECOLI       2     86             
SEQRES   1 A   85  ALA LEU LEU ILE THR LYS LYS CYS ILE ASN CYS ASP MET          
SEQRES   2 A   85  CYS GLU PRO GLU CYS PRO ASN GLU ALA ILE SER MET GLY          
SEQRES   3 A   85  ASP HIS ILE TYR GLU ILE ASN SER ASP LYS CYS THR GLU          
SEQRES   4 A   85  CYS VAL GLY HIS TYR GLU THR PRO THR CYS GLN LYS VAL          
SEQRES   5 A   85  CYS PRO ILE PRO ASN THR ILE VAL LYS ASP PRO ALA HIS          
SEQRES   6 A   85  VAL GLU THR GLU GLU GLN LEU TRP ASP LYS PHE VAL LEU          
SEQRES   7 A   85  MET HIS HIS ALA ASP LYS ILE                                  
SEQRES   1 B   85  ALA LEU LEU ILE THR LYS LYS CYS ILE ASN CYS ASP MET          
SEQRES   2 B   85  CYS GLU PRO GLU CYS PRO ASN GLU ALA ILE SER MET GLY          
SEQRES   3 B   85  ASP HIS ILE TYR GLU ILE ASN SER ASP LYS CYS THR GLU          
SEQRES   4 B   85  CYS VAL GLY HIS TYR GLU THR PRO THR CYS GLN LYS VAL          
SEQRES   5 B   85  CYS PRO ILE PRO ASN THR ILE VAL LYS ASP PRO ALA HIS          
SEQRES   6 B   85  VAL GLU THR GLU GLU GLN LEU TRP ASP LYS PHE VAL LEU          
SEQRES   7 B   85  MET HIS HIS ALA ASP LYS ILE                                  
SEQRES   1 C   85  ALA LEU LEU ILE THR LYS LYS CYS ILE ASN CYS ASP MET          
SEQRES   2 C   85  CYS GLU PRO GLU CYS PRO ASN GLU ALA ILE SER MET GLY          
SEQRES   3 C   85  ASP HIS ILE TYR GLU ILE ASN SER ASP LYS CYS THR GLU          
SEQRES   4 C   85  CYS VAL GLY HIS TYR GLU THR PRO THR CYS GLN LYS VAL          
SEQRES   5 C   85  CYS PRO ILE PRO ASN THR ILE VAL LYS ASP PRO ALA HIS          
SEQRES   6 C   85  VAL GLU THR GLU GLU GLN LEU TRP ASP LYS PHE VAL LEU          
SEQRES   7 C   85  MET HIS HIS ALA ASP LYS ILE                                  
HET    SF4  A 101       8                                                       
HET    SF4  A 102       8                                                       
HET    SF4  B 203       8                                                       
HET    SF4  B 304       8                                                       
HET    SF4  C 405       8                                                       
HET    SF4  C 506       8                                                       
HETNAM     SF4 IRON/SULFUR CLUSTER                                              
FORMUL   4  SF4    6(FE4 S4)                                                    
FORMUL  10  HOH   *179(H2 O)                                                    
HELIX    1   1 SER A   34  CYS A   37  5                                   4    
HELIX    2   2 PRO A   47  CYS A   53  1                                   7    
HELIX    3   3 GLU A   67  HIS A   80  1                                  14    
HELIX    4   4 CYS B   14  CYS B   18  5                                   5    
HELIX    5   5 PRO B   47  CYS B   53  1                                   7    
HELIX    6   6 GLU B   67  HIS B   80  1                                  14    
HELIX    7   7 CYS C   14  CYS C   18  5                                   5    
HELIX    8   8 PRO C   47  CYS C   53  1                                   7    
HELIX    9   9 GLU C   67  MET C   79  1                                  13    
SHEET    1   A 2 LEU A   2  ILE A   4  0                                        
SHEET    2   A 2 THR A  58  VAL A  60 -1  O  ILE A  59   N  LEU A   3           
SHEET    1   B 2 ILE A  23  SER A  24  0                                        
SHEET    2   B 2 GLU A  31  ILE A  32 -1  O  GLU A  31   N  SER A  24           
SHEET    1   C 2 LEU B   2  ILE B   4  0                                        
SHEET    2   C 2 THR B  58  VAL B  60 -1  O  ILE B  59   N  LEU B   3           
SHEET    1   D 2 ILE B  23  SER B  24  0                                        
SHEET    2   D 2 GLU B  31  ILE B  32 -1  O  GLU B  31   N  SER B  24           
SHEET    1   E 2 LEU C   2  ILE C   4  0                                        
SHEET    2   E 2 THR C  58  VAL C  60 -1  O  ILE C  59   N  LEU C   3           
SHEET    1   F 2 ILE C  23  MET C  25  0                                        
SHEET    2   F 2 TYR C  30  ILE C  32 -1  O  GLU C  31   N  SER C  24           
LINK         SG  CYS A   8                FE1  SF4 A 101     1555   1555  2.31  
LINK         SG  CYS A  11                FE2  SF4 A 101     1555   1555  2.26  
LINK         SG  CYS A  14                FE3  SF4 A 101     1555   1555  2.23  
LINK         SG  CYS A  18                FE4  SF4 A 102     1555   1555  2.28  
LINK         SG  CYS A  37                FE1  SF4 A 102     1555   1555  2.32  
LINK         SG  CYS A  40                FE2  SF4 A 102     1555   1555  2.31  
LINK         SG  CYS A  49                FE3  SF4 A 102     1555   1555  2.25  
LINK         SG  CYS A  53                FE4  SF4 A 101     1555   1555  2.33  
LINK         SG  CYS B   8                FE1  SF4 B 203     1555   1555  2.28  
LINK         SG  CYS B  11                FE2  SF4 B 203     1555   1555  2.31  
LINK         SG  CYS B  14                FE3  SF4 B 203     1555   1555  2.25  
LINK         SG  CYS B  18                FE4  SF4 B 304     1555   1555  2.30  
LINK         SG  CYS B  37                FE1  SF4 B 304     1555   1555  2.30  
LINK         SG  CYS B  40                FE2  SF4 B 304     1555   1555  2.35  
LINK         SG  CYS B  49                FE3  SF4 B 304     1555   1555  2.25  
LINK         SG  CYS B  53                FE4  SF4 B 203     1555   1555  2.31  
LINK         SG  CYS C   8                FE1  SF4 C 405     1555   1555  2.28  
LINK         SG  CYS C  11                FE2  SF4 C 405     1555   1555  2.31  
LINK         SG  CYS C  14                FE3  SF4 C 405     1555   1555  2.30  
LINK         SG  CYS C  18                FE4  SF4 C 506     1555   1555  2.23  
LINK         SG  CYS C  37                FE1  SF4 C 506     1555   1555  2.38  
LINK         SG  CYS C  40                FE2  SF4 C 506     1555   1555  2.25  
LINK         SG  CYS C  49                FE3  SF4 C 506     1555   1555  2.42  
LINK         SG  CYS C  53                FE4  SF4 C 405     1555   1555  2.25  
SITE     1 AC1  9 ILE A   4  CYS A   8  ILE A   9  CYS A  11                    
SITE     2 AC1  9 CYS A  14  TYR A  30  CYS A  53  PRO A  54                    
SITE     3 AC1  9 ILE A  55                                                     
SITE     1 AC2  8 LEU A   2  CYS A  18  ASN A  20  CYS A  37                    
SITE     2 AC2  8 THR A  38  GLU A  39  CYS A  40  CYS A  49                    
SITE     1 AC3  8 CYS B   8  ILE B   9  CYS B  11  ASP B  12                    
SITE     2 AC3  8 CYS B  14  TYR B  30  CYS B  53  ASN B  57                    
SITE     1 AC4  7 CYS B  18  ILE B  32  CYS B  37  THR B  38                    
SITE     2 AC4  7 GLU B  39  CYS B  40  CYS B  49                               
SITE     1 AC5  9 ILE C   4  CYS C   8  CYS C  11  ASP C  12                    
SITE     2 AC5  9 CYS C  14  TYR C  30  CYS C  53  ASN C  57                    
SITE     3 AC5  9 THR C  58                                                     
SITE     1 AC6 11 LEU C   2  CYS C  18  ASN C  20  ILE C  32                    
SITE     2 AC6 11 CYS C  37  THR C  38  GLU C  39  CYS C  40                    
SITE     3 AC6 11 PRO C  47  THR C  48  CYS C  49                               
CRYST1   65.543   65.543  132.367  90.00  90.00 120.00 P 62         18          
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      0.015257  0.008809  0.000000        0.00000                         
SCALE2      0.000000  0.017617  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007555        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system