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Database: PDB
Entry: 5C4I
LinkDB: 5C4I
Original site: 5C4I 
HEADER    OXIDOREDUCTASE                          18-JUN-15   5C4I              
TITLE     STRUCTURE OF AN OXALATE OXIDOREDUCTASE                                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: OXALATE OXIDOREDUCTASE SUBUNIT ALPHA;                      
COMPND   3 CHAIN: A, D;                                                         
COMPND   4 SYNONYM: OOR SUBUNIT ALPHA;                                          
COMPND   5 EC: 1.2.7.10;                                                        
COMPND   6 MOL_ID: 2;                                                           
COMPND   7 MOLECULE: OXALATE OXIDOREDUCTASE SUBUNIT DELTA;                      
COMPND   8 CHAIN: B, E;                                                         
COMPND   9 SYNONYM: OOR DELTA SUBUNIT;                                          
COMPND  10 EC: 1.2.7.10;                                                        
COMPND  11 MOL_ID: 3;                                                           
COMPND  12 MOLECULE: OXALATE OXIDOREDUCTASE SUBUNIT BETA;                       
COMPND  13 CHAIN: C, F;                                                         
COMPND  14 SYNONYM: OOR SUBUNIT BETA;                                           
COMPND  15 EC: 1.2.7.10                                                         
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: MOORELLA THERMOACETICA (STRAIN ATCC 39073);     
SOURCE   3 ORGANISM_TAXID: 264732;                                              
SOURCE   4 STRAIN: ATCC 39073;                                                  
SOURCE   5 MOL_ID: 2;                                                           
SOURCE   6 ORGANISM_SCIENTIFIC: MOORELLA THERMOACETICA;                         
SOURCE   7 ORGANISM_TAXID: 264732;                                              
SOURCE   8 STRAIN: ATCC 39073;                                                  
SOURCE   9 MOL_ID: 3;                                                           
SOURCE  10 ORGANISM_SCIENTIFIC: MOORELLA THERMOACETICA (STRAIN ATCC 39073);     
SOURCE  11 ORGANISM_TAXID: 264732;                                              
SOURCE  12 STRAIN: ATCC 39073                                                   
KEYWDS    OXALATE, OXIDOREDUCTASE, OFOR, THIAMINE                               
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.I.GIBSON,E.J.BRIGNOLE,E.PIERCE,M.CAN,S.W.RAGSDALE,C.L.DRENNAN       
REVDAT   4   20-SEP-17 5C4I    1       REMARK                                   
REVDAT   3   16-MAR-16 5C4I    1       REMARK                                   
REVDAT   2   22-JUL-15 5C4I    1       JRNL                                     
REVDAT   1   01-JUL-15 5C4I    0                                                
JRNL        AUTH   M.I.GIBSON,E.J.BRIGNOLE,E.PIERCE,M.CAN,S.W.RAGSDALE,         
JRNL        AUTH 2 C.L.DRENNAN                                                  
JRNL        TITL   THE STRUCTURE OF AN OXALATE OXIDOREDUCTASE PROVIDES INSIGHT  
JRNL        TITL 2 INTO MICROBIAL 2-OXOACID METABOLISM.                         
JRNL        REF    BIOCHEMISTRY                  V.  54  4112 2015              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   26061898                                                     
JRNL        DOI    10.1021/ACS.BIOCHEM.5B00521                                  
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.27 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX                                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.27                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 48.66                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.360                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 80.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 82291                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.176                           
REMARK   3   R VALUE            (WORKING SET) : 0.174                           
REMARK   3   FREE R VALUE                     : 0.216                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.020                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 4131                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 48.6687 -  7.0590    0.94     3281   179  0.1754 0.2219        
REMARK   3     2  7.0590 -  5.6056    1.00     3323   165  0.1763 0.1989        
REMARK   3     3  5.6056 -  4.8978    0.92     3060   170  0.1477 0.1708        
REMARK   3     4  4.8978 -  4.4503    0.98     3236   153  0.1302 0.1599        
REMARK   3     5  4.4503 -  4.1315    0.99     3274   165  0.1308 0.1788        
REMARK   3     6  4.1315 -  3.8880    0.99     3187   184  0.1450 0.1844        
REMARK   3     7  3.8880 -  3.6934    0.99     3223   166  0.1470 0.1821        
REMARK   3     8  3.6934 -  3.5326    0.98     3136   188  0.1578 0.1743        
REMARK   3     9  3.5326 -  3.3967    0.87     2812   156  0.1612 0.2080        
REMARK   3    10  3.3967 -  3.2795    0.95     3105   161  0.1704 0.2186        
REMARK   3    11  3.2795 -  3.1770    0.96     3099   165  0.1852 0.2203        
REMARK   3    12  3.1770 -  3.0862    0.95     3063   167  0.1868 0.2375        
REMARK   3    13  3.0862 -  3.0049    0.93     2995   140  0.1968 0.2570        
REMARK   3    14  3.0049 -  2.9316    0.90     2920   142  0.1943 0.2132        
REMARK   3    15  2.9316 -  2.8650    0.85     2752   127  0.2029 0.2316        
REMARK   3    16  2.8650 -  2.8040    0.84     2674   136  0.1998 0.2202        
REMARK   3    17  2.8040 -  2.7480    0.81     2610   141  0.2036 0.2188        
REMARK   3    18  2.7480 -  2.6961    0.77     2484   126  0.1991 0.2816        
REMARK   3    19  2.6961 -  2.6480    0.68     2180   120  0.1941 0.2305        
REMARK   3    20  2.6480 -  2.6031    0.71     2303   118  0.1989 0.2568        
REMARK   3    21  2.6031 -  2.5611    0.72     2318   117  0.1950 0.2475        
REMARK   3    22  2.5611 -  2.5217    0.69     2190   118  0.1994 0.2956        
REMARK   3    23  2.5217 -  2.4846    0.67     2125   117  0.2097 0.3179        
REMARK   3    24  2.4846 -  2.4496    0.65     2099   104  0.2217 0.2730        
REMARK   3    25  2.4496 -  2.4165    0.62     1971   111  0.2180 0.2943        
REMARK   3    26  2.4165 -  2.3851    0.60     1936   111  0.2138 0.2816        
REMARK   3    27  2.3851 -  2.3553    0.58     1830   111  0.2171 0.2725        
REMARK   3    28  2.3553 -  2.3269    0.55     1784    95  0.2120 0.2856        
REMARK   3    29  2.3269 -  2.2999    0.54     1719    90  0.2116 0.2520        
REMARK   3    30  2.2999 -  2.2740    0.47     1471    88  0.2145 0.2734        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.240            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 21.020           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 22.86                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.002          16052                                  
REMARK   3   ANGLE     :  0.673          21849                                  
REMARK   3   CHIRALITY :  0.026           2403                                  
REMARK   3   PLANARITY :  0.004           2834                                  
REMARK   3   DIHEDRAL  : 12.077           5897                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5C4I COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 19-JUN-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000210990.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 12-OCT-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.0-8.0                            
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 24-ID-C                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97959                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 82345                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.270                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 81.1                               
REMARK 200  DATA REDUNDANCY                : 5.600                              
REMARK 200  R MERGE                    (I) : 0.17100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 5.4000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.28                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.32                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 50.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.40                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.57700                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MAD                          
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 50.05                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.46                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: CRYSTALS WERE GROWN IN A COY ANAEROBIC   
REMARK 280  CHAMBER UNDER AN AR/H2 GAS MIXTURE. OOR WAS MIXED WITH THE WELL     
REMARK 280  SOLUTION CONTAINING PEG 3000 AND TACSIMATE (PH 7.0)., VAPOR         
REMARK 280  DIFFUSION, HANGING DROP, TEMPERATURE 298K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       42.17550            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       85.91200            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       76.10150            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       85.91200            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       42.17550            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       76.10150            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: HEXAMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: HEXAMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 39290 ANGSTROM**2                         
REMARK 350 SURFACE AREA OF THE COMPLEX: 57000 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -386.0 KCAL/MOL                       
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D, E, 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 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A     1                                                      
REMARK 465     MET B     1                                                      
REMARK 465     SER B     2                                                      
REMARK 465     GLU B   215                                                      
REMARK 465     GLU B   216                                                      
REMARK 465     ALA B   217                                                      
REMARK 465     ALA B   218                                                      
REMARK 465     VAL B   219                                                      
REMARK 465     ASN C   313                                                      
REMARK 465     ALA C   314                                                      
REMARK 465     MET D     1                                                      
REMARK 465     GLY D     2                                                      
REMARK 465     MET E     1                                                      
REMARK 465     ALA E   217                                                      
REMARK 465     ALA E   218                                                      
REMARK 465     ASN F   313                                                      
REMARK 465     ALA F   314                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     LYS A   3    CG   CD   CE   NZ                                   
REMARK 470     LYS A 383    CG   CD   CE   NZ                                   
REMARK 470     THR B   3    OG1  CG2                                            
REMARK 470     LYS B   4    CG   CD   CE   NZ                                   
REMARK 470     LYS D   3    CG   CD   CE   NZ                                   
REMARK 470     LYS D 249    CG   CD   CE   NZ                                   
REMARK 470     LYS D 383    CG   CD   CE   NZ                                   
REMARK 470     SER E   2    OG                                                  
REMARK 470     THR E   3    OG1  CG2                                            
REMARK 470     LYS E   4    CG   CD   CE   NZ                                   
REMARK 470     VAL E 214    CG1  CG2                                            
REMARK 470     GLU E 215    CG   CD   OE1  OE2                                  
REMARK 470     GLU E 216    CG   CD   OE1  OE2                                  
REMARK 470     VAL E 219    CG1  CG2                                            
REMARK 470     SER E 220    OG                                                  
REMARK 470     THR E 222    OG1  CG2                                            
REMARK 470     GLU E 223    CG   CD   OE1  OE2                                  
REMARK 470     LEU E 224    CG   CD1  CD2                                       
REMARK 470     LYS E 314    CG   CD   CE   NZ                                   
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HOH D   569     O    HOH D   608              1.63            
REMARK 500   O    HOH B   546     O    HOH C   577              1.72            
REMARK 500   O    HOH F   588     O    HOH F   669              1.74            
REMARK 500   O    HOH C   616     O    HOH C   620              1.76            
REMARK 500   O    HOH C   521     O    HOH C   642              1.76            
REMARK 500   O    HOH C   572     O    HOH C   612              1.78            
REMARK 500   O    GLY A   346     O    HOH A   401              1.81            
REMARK 500   O    GLY A   331     O    HOH A   402              1.84            
REMARK 500   O    HOH B   554     O    HOH C   575              1.85            
REMARK 500   O    HOH E   527     O    HOH E   616              1.89            
REMARK 500   O    ILE D   212     O    HOH D   401              1.89            
REMARK 500   O    HOH F   577     O    HOH F   649              1.90            
REMARK 500   O    HOH E   624     O    HOH E   705              1.90            
REMARK 500   O    HOH E   817     O    HOH E   826              1.91            
REMARK 500   O    HOH B   664     O    HOH B   705              1.92            
REMARK 500   OG1  THR E   262     O    HOH E   501              1.93            
REMARK 500   O    HOH C   597     O    HOH C   687              1.94            
REMARK 500   O    HOH F   700     O    HOH F   716              1.94            
REMARK 500   O    HOH E   663     O    HOH E   717              1.95            
REMARK 500   O    HOH E   727     O    HOH F   634              1.96            
REMARK 500   O    HOH D   578     O    HOH E   728              1.98            
REMARK 500   O    TYR F   254     O    HOH F   501              1.98            
REMARK 500   O    PRO F    42     O    HOH F   502              2.00            
REMARK 500   O    HOH B   591     O    HOH B   650              2.00            
REMARK 500   O    HOH E   685     O    HOH E   747              2.01            
REMARK 500   O    HOH A   576     O    HOH A   586              2.01            
REMARK 500   O    HOH B   659     O    HOH B   697              2.01            
REMARK 500   O    HOH A   494     O    HOH A   558              2.01            
REMARK 500   O    HOH D   620     O    HOH D   648              2.01            
REMARK 500   OD2  ASP C   115     O    HOH C   501              2.02            
REMARK 500   O    HOH E   730     O    HOH E   739              2.02            
REMARK 500   O    HOH C   652     O    HOH C   699              2.02            
REMARK 500   O    HOH D   551     O    HOH D   568              2.03            
REMARK 500   O    HOH A   557     O    HOH A   613              2.03            
REMARK 500   O    HOH E   641     O    HOH E   662              2.04            
REMARK 500   O    HOH F   711     O    HOH F   715              2.04            
REMARK 500   O    HOH B   670     O    HOH C   554              2.05            
REMARK 500   O    LEU E   132     O    HOH E   502              2.05            
REMARK 500   O    HOH A   544     O    HOH A   550              2.06            
REMARK 500   O    HOH A   570     O    HOH A   599              2.06            
REMARK 500   OG   SER F   196     O    HOH F   503              2.07            
REMARK 500   O    HOH C   685     O    HOH C   691              2.07            
REMARK 500   OE1  GLU B   145     O    HOH B   501              2.07            
REMARK 500   O    HOH A   576     O    HOH F   667              2.07            
REMARK 500   OG1  THR B   279     O    GLY B   282              2.08            
REMARK 500   O    HOH E   735     O    HOH E   770              2.08            
REMARK 500   NH1  ARG F     4     O    HOH F   504              2.09            
REMARK 500   O    HOH F   665     O    HOH F   673              2.10            
REMARK 500   NZ   LYS F   172     O    HOH F   505              2.10            
REMARK 500   OH   TYR A   389     O    HOH A   403              2.10            
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     103 CLOSE CONTACTS                                
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH B   713     O    HOH E   672     3644     2.16            
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    SER A  80     -168.01   -167.76                                   
REMARK 500    PRO A 114     -156.27    -83.55                                   
REMARK 500    VAL A 159      -71.34   -104.65                                   
REMARK 500    TYR A 170      -65.87     59.96                                   
REMARK 500    TYR A 253      -62.64   -123.95                                   
REMARK 500    ALA A 323       74.24   -119.73                                   
REMARK 500    CYS A 329       -0.25     71.88                                   
REMARK 500    VAL B  22      -54.91     65.16                                   
REMARK 500    MET B  24       -1.68   -143.26                                   
REMARK 500    TYR B  60       -6.71     79.87                                   
REMARK 500    PHE B 230      109.19    -53.84                                   
REMARK 500    LYS B 314       66.16   -100.80                                   
REMARK 500    ALA C 113      -39.55   -130.51                                   
REMARK 500    ASP C 115      -82.34   -115.02                                   
REMARK 500    ILE C 146       83.62     63.14                                   
REMARK 500    GLN C 230       64.71     63.88                                   
REMARK 500    LYS C 267     -156.54   -117.08                                   
REMARK 500    TYR D  28      141.11   -171.45                                   
REMARK 500    VAL D 159      -70.96   -115.45                                   
REMARK 500    TYR D 170      -62.98     58.62                                   
REMARK 500    TYR D 253      -63.92   -127.97                                   
REMARK 500    SER D 311       32.30    -96.49                                   
REMARK 500    ALA D 323       78.96   -113.69                                   
REMARK 500    VAL E  22      -55.40     66.64                                   
REMARK 500    TYR E  60       -3.58     75.31                                   
REMARK 500    PRO E 229     -173.64    -66.42                                   
REMARK 500    ALA E 231       17.48     59.58                                   
REMARK 500    ARG F  22       49.48    -83.12                                   
REMARK 500    TYR F  54      -64.24    -98.67                                   
REMARK 500    MET F 107       71.47   -114.78                                   
REMARK 500    ASP F 115      -75.96   -118.31                                   
REMARK 500    ILE F 146       83.34     59.18                                   
REMARK 500    TRP F 199       78.32   -117.95                                   
REMARK 500    GLN F 230       73.65     63.05                                   
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 630        DISTANCE =  5.83 ANGSTROMS                       
REMARK 525    HOH A 631        DISTANCE =  5.93 ANGSTROMS                       
REMARK 525    HOH A 632        DISTANCE =  6.25 ANGSTROMS                       
REMARK 525    HOH A 633        DISTANCE =  6.27 ANGSTROMS                       
REMARK 525    HOH A 634        DISTANCE =  6.67 ANGSTROMS                       
REMARK 525    HOH A 635        DISTANCE =  6.77 ANGSTROMS                       
REMARK 525    HOH A 636        DISTANCE =  7.18 ANGSTROMS                       
REMARK 525    HOH A 637        DISTANCE =  7.28 ANGSTROMS                       
REMARK 525    HOH A 638        DISTANCE =  9.53 ANGSTROMS                       
REMARK 525    HOH A 639        DISTANCE = 13.28 ANGSTROMS                       
REMARK 525    HOH A 640        DISTANCE = 14.46 ANGSTROMS                       
REMARK 525    HOH B 751        DISTANCE =  5.97 ANGSTROMS                       
REMARK 525    HOH B 752        DISTANCE =  5.97 ANGSTROMS                       
REMARK 525    HOH B 753        DISTANCE =  6.04 ANGSTROMS                       
REMARK 525    HOH B 754        DISTANCE =  6.23 ANGSTROMS                       
REMARK 525    HOH B 755        DISTANCE =  6.57 ANGSTROMS                       
REMARK 525    HOH B 756        DISTANCE =  6.60 ANGSTROMS                       
REMARK 525    HOH B 757        DISTANCE =  6.73 ANGSTROMS                       
REMARK 525    HOH B 758        DISTANCE =  6.98 ANGSTROMS                       
REMARK 525    HOH B 759        DISTANCE =  7.04 ANGSTROMS                       
REMARK 525    HOH B 760        DISTANCE =  7.39 ANGSTROMS                       
REMARK 525    HOH B 761        DISTANCE =  7.44 ANGSTROMS                       
REMARK 525    HOH B 762        DISTANCE =  7.52 ANGSTROMS                       
REMARK 525    HOH B 763        DISTANCE =  7.55 ANGSTROMS                       
REMARK 525    HOH B 764        DISTANCE =  8.51 ANGSTROMS                       
REMARK 525    HOH B 765        DISTANCE =  8.69 ANGSTROMS                       
REMARK 525    HOH B 766        DISTANCE =  8.83 ANGSTROMS                       
REMARK 525    HOH B 767        DISTANCE =  9.45 ANGSTROMS                       
REMARK 525    HOH B 768        DISTANCE =  9.82 ANGSTROMS                       
REMARK 525    HOH B 769        DISTANCE = 10.60 ANGSTROMS                       
REMARK 525    HOH B 770        DISTANCE = 11.03 ANGSTROMS                       
REMARK 525    HOH B 771        DISTANCE = 11.76 ANGSTROMS                       
REMARK 525    HOH B 772        DISTANCE = 11.88 ANGSTROMS                       
REMARK 525    HOH B 773        DISTANCE = 13.84 ANGSTROMS                       
REMARK 525    HOH C 710        DISTANCE =  5.81 ANGSTROMS                       
REMARK 525    HOH C 711        DISTANCE =  5.85 ANGSTROMS                       
REMARK 525    HOH C 712        DISTANCE =  5.85 ANGSTROMS                       
REMARK 525    HOH C 713        DISTANCE =  5.97 ANGSTROMS                       
REMARK 525    HOH C 714        DISTANCE =  5.99 ANGSTROMS                       
REMARK 525    HOH C 715        DISTANCE =  6.09 ANGSTROMS                       
REMARK 525    HOH C 716        DISTANCE =  6.17 ANGSTROMS                       
REMARK 525    HOH C 717        DISTANCE =  6.23 ANGSTROMS                       
REMARK 525    HOH C 718        DISTANCE =  6.32 ANGSTROMS                       
REMARK 525    HOH C 719        DISTANCE =  6.42 ANGSTROMS                       
REMARK 525    HOH C 720        DISTANCE =  6.50 ANGSTROMS                       
REMARK 525    HOH C 721        DISTANCE =  6.55 ANGSTROMS                       
REMARK 525    HOH C 722        DISTANCE =  6.65 ANGSTROMS                       
REMARK 525    HOH C 723        DISTANCE =  6.93 ANGSTROMS                       
REMARK 525    HOH C 724        DISTANCE =  6.94 ANGSTROMS                       
REMARK 525    HOH C 725        DISTANCE =  7.14 ANGSTROMS                       
REMARK 525    HOH C 726        DISTANCE =  7.26 ANGSTROMS                       
REMARK 525    HOH C 727        DISTANCE =  7.34 ANGSTROMS                       
REMARK 525    HOH C 728        DISTANCE =  7.41 ANGSTROMS                       
REMARK 525    HOH C 729        DISTANCE =  7.50 ANGSTROMS                       
REMARK 525    HOH C 730        DISTANCE =  8.10 ANGSTROMS                       
REMARK 525    HOH C 731        DISTANCE =  8.32 ANGSTROMS                       
REMARK 525    HOH C 732        DISTANCE =  8.68 ANGSTROMS                       
REMARK 525    HOH C 733        DISTANCE =  8.73 ANGSTROMS                       
REMARK 525    HOH C 734        DISTANCE =  8.73 ANGSTROMS                       
REMARK 525    HOH C 735        DISTANCE =  8.83 ANGSTROMS                       
REMARK 525    HOH C 736        DISTANCE =  9.30 ANGSTROMS                       
REMARK 525    HOH C 737        DISTANCE =  9.53 ANGSTROMS                       
REMARK 525    HOH C 738        DISTANCE =  9.56 ANGSTROMS                       
REMARK 525    HOH C 739        DISTANCE =  9.70 ANGSTROMS                       
REMARK 525    HOH C 740        DISTANCE =  9.84 ANGSTROMS                       
REMARK 525    HOH C 741        DISTANCE = 10.16 ANGSTROMS                       
REMARK 525    HOH C 742        DISTANCE = 10.17 ANGSTROMS                       
REMARK 525    HOH C 743        DISTANCE = 11.55 ANGSTROMS                       
REMARK 525    HOH C 744        DISTANCE = 12.36 ANGSTROMS                       
REMARK 525    HOH C 745        DISTANCE = 12.43 ANGSTROMS                       
REMARK 525    HOH D 646        DISTANCE =  6.01 ANGSTROMS                       
REMARK 525    HOH D 647        DISTANCE =  6.05 ANGSTROMS                       
REMARK 525    HOH D 648        DISTANCE =  6.08 ANGSTROMS                       
REMARK 525    HOH D 649        DISTANCE =  6.32 ANGSTROMS                       
REMARK 525    HOH D 650        DISTANCE =  6.58 ANGSTROMS                       
REMARK 525    HOH D 651        DISTANCE =  6.60 ANGSTROMS                       
REMARK 525    HOH D 652        DISTANCE =  6.71 ANGSTROMS                       
REMARK 525    HOH D 653        DISTANCE =  6.82 ANGSTROMS                       
REMARK 525    HOH D 654        DISTANCE =  6.91 ANGSTROMS                       
REMARK 525    HOH D 655        DISTANCE =  6.96 ANGSTROMS                       
REMARK 525    HOH D 656        DISTANCE =  6.97 ANGSTROMS                       
REMARK 525    HOH D 657        DISTANCE =  7.00 ANGSTROMS                       
REMARK 525    HOH D 658        DISTANCE =  7.17 ANGSTROMS                       
REMARK 525    HOH D 659        DISTANCE =  7.32 ANGSTROMS                       
REMARK 525    HOH D 660        DISTANCE =  7.56 ANGSTROMS                       
REMARK 525    HOH D 661        DISTANCE =  7.68 ANGSTROMS                       
REMARK 525    HOH D 662        DISTANCE =  7.98 ANGSTROMS                       
REMARK 525    HOH D 663        DISTANCE =  8.17 ANGSTROMS                       
REMARK 525    HOH D 664        DISTANCE =  8.73 ANGSTROMS                       
REMARK 525    HOH D 665        DISTANCE =  9.04 ANGSTROMS                       
REMARK 525    HOH D 666        DISTANCE = 10.21 ANGSTROMS                       
REMARK 525    HOH D 667        DISTANCE = 10.70 ANGSTROMS                       
REMARK 525    HOH D 668        DISTANCE = 12.37 ANGSTROMS                       
REMARK 525    HOH E 804        DISTANCE =  5.82 ANGSTROMS                       
REMARK 525    HOH E 805        DISTANCE =  5.93 ANGSTROMS                       
REMARK 525    HOH E 806        DISTANCE =  6.07 ANGSTROMS                       
REMARK 525    HOH E 807        DISTANCE =  6.11 ANGSTROMS                       
REMARK 525    HOH E 808        DISTANCE =  6.12 ANGSTROMS                       
REMARK 525    HOH E 809        DISTANCE =  6.23 ANGSTROMS                       
REMARK 525    HOH E 810        DISTANCE =  6.52 ANGSTROMS                       
REMARK 525    HOH E 811        DISTANCE =  6.53 ANGSTROMS                       
REMARK 525    HOH E 812        DISTANCE =  6.61 ANGSTROMS                       
REMARK 525    HOH E 813        DISTANCE =  6.64 ANGSTROMS                       
REMARK 525    HOH E 814        DISTANCE =  6.78 ANGSTROMS                       
REMARK 525    HOH E 815        DISTANCE =  6.88 ANGSTROMS                       
REMARK 525    HOH E 816        DISTANCE =  6.94 ANGSTROMS                       
REMARK 525    HOH E 817        DISTANCE =  7.72 ANGSTROMS                       
REMARK 525    HOH E 818        DISTANCE =  7.76 ANGSTROMS                       
REMARK 525    HOH E 819        DISTANCE =  7.88 ANGSTROMS                       
REMARK 525    HOH E 820        DISTANCE =  7.93 ANGSTROMS                       
REMARK 525    HOH E 821        DISTANCE =  8.00 ANGSTROMS                       
REMARK 525    HOH E 822        DISTANCE =  8.06 ANGSTROMS                       
REMARK 525    HOH E 823        DISTANCE =  8.13 ANGSTROMS                       
REMARK 525    HOH E 824        DISTANCE =  8.15 ANGSTROMS                       
REMARK 525    HOH E 825        DISTANCE =  8.39 ANGSTROMS                       
REMARK 525    HOH E 826        DISTANCE =  8.81 ANGSTROMS                       
REMARK 525    HOH E 827        DISTANCE =  9.13 ANGSTROMS                       
REMARK 525    HOH E 828        DISTANCE =  9.42 ANGSTROMS                       
REMARK 525    HOH E 829        DISTANCE =  9.48 ANGSTROMS                       
REMARK 525    HOH E 830        DISTANCE = 12.06 ANGSTROMS                       
REMARK 525    HOH E 831        DISTANCE = 12.49 ANGSTROMS                       
REMARK 525    HOH E 832        DISTANCE = 13.32 ANGSTROMS                       
REMARK 525    HOH E 833        DISTANCE = 13.86 ANGSTROMS                       
REMARK 525    HOH F 731        DISTANCE =  5.82 ANGSTROMS                       
REMARK 525    HOH F 732        DISTANCE =  5.95 ANGSTROMS                       
REMARK 525    HOH F 733        DISTANCE =  5.97 ANGSTROMS                       
REMARK 525    HOH F 734        DISTANCE =  6.13 ANGSTROMS                       
REMARK 525    HOH F 735        DISTANCE =  6.21 ANGSTROMS                       
REMARK 525    HOH F 736        DISTANCE =  6.29 ANGSTROMS                       
REMARK 525    HOH F 737        DISTANCE =  6.47 ANGSTROMS                       
REMARK 525    HOH F 738        DISTANCE =  6.49 ANGSTROMS                       
REMARK 525    HOH F 739        DISTANCE =  6.50 ANGSTROMS                       
REMARK 525    HOH F 740        DISTANCE =  6.50 ANGSTROMS                       
REMARK 525    HOH F 741        DISTANCE =  6.57 ANGSTROMS                       
REMARK 525    HOH F 742        DISTANCE =  6.57 ANGSTROMS                       
REMARK 525    HOH F 743        DISTANCE =  6.59 ANGSTROMS                       
REMARK 525    HOH F 744        DISTANCE =  6.70 ANGSTROMS                       
REMARK 525    HOH F 745        DISTANCE =  6.73 ANGSTROMS                       
REMARK 525    HOH F 746        DISTANCE =  6.85 ANGSTROMS                       
REMARK 525    HOH F 747        DISTANCE =  6.87 ANGSTROMS                       
REMARK 525    HOH F 748        DISTANCE =  6.89 ANGSTROMS                       
REMARK 525    HOH F 749        DISTANCE =  6.96 ANGSTROMS                       
REMARK 525    HOH F 750        DISTANCE =  7.00 ANGSTROMS                       
REMARK 525    HOH F 751        DISTANCE =  7.07 ANGSTROMS                       
REMARK 525    HOH F 752        DISTANCE =  7.27 ANGSTROMS                       
REMARK 525    HOH F 753        DISTANCE =  7.30 ANGSTROMS                       
REMARK 525    HOH F 754        DISTANCE =  7.33 ANGSTROMS                       
REMARK 525    HOH F 755        DISTANCE =  7.42 ANGSTROMS                       
REMARK 525    HOH F 756        DISTANCE =  7.48 ANGSTROMS                       
REMARK 525    HOH F 757        DISTANCE =  7.49 ANGSTROMS                       
REMARK 525    HOH F 758        DISTANCE =  7.58 ANGSTROMS                       
REMARK 525    HOH F 759        DISTANCE =  7.60 ANGSTROMS                       
REMARK 525    HOH F 760        DISTANCE =  7.71 ANGSTROMS                       
REMARK 525    HOH F 761        DISTANCE =  7.90 ANGSTROMS                       
REMARK 525    HOH F 762        DISTANCE =  8.00 ANGSTROMS                       
REMARK 525    HOH F 763        DISTANCE =  8.19 ANGSTROMS                       
REMARK 525    HOH F 764        DISTANCE =  8.41 ANGSTROMS                       
REMARK 525    HOH F 765        DISTANCE =  8.74 ANGSTROMS                       
REMARK 525    HOH F 766        DISTANCE =  8.91 ANGSTROMS                       
REMARK 525    HOH F 767        DISTANCE =  9.06 ANGSTROMS                       
REMARK 525    HOH F 768        DISTANCE =  9.17 ANGSTROMS                       
REMARK 525    HOH F 769        DISTANCE =  9.32 ANGSTROMS                       
REMARK 525    HOH F 770        DISTANCE =  9.33 ANGSTROMS                       
REMARK 525    HOH F 771        DISTANCE =  9.80 ANGSTROMS                       
REMARK 525    HOH F 772        DISTANCE = 10.01 ANGSTROMS                       
REMARK 525    HOH F 773        DISTANCE = 11.64 ANGSTROMS                       
REMARK 525    HOH F 774        DISTANCE = 11.88 ANGSTROMS                       
REMARK 525    HOH F 775        DISTANCE = 11.90 ANGSTROMS                       
REMARK 525    HOH F 776        DISTANCE = 12.93 ANGSTROMS                       
REMARK 525    HOH F 777        DISTANCE = 13.32 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                              NA B 403  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ARG B 258   O                                                      
REMARK 620 2 CYS B 261   O   117.9                                              
REMARK 620 3 HOH B 627   O    94.3 105.0                                        
REMARK 620 4 HOH B 637   O   150.3  85.7  60.3                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 402  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 261   SG                                                     
REMARK 620 2 SF4 B 402   S2  113.8                                              
REMARK 620 3 SF4 B 402   S3  110.1 104.1                                        
REMARK 620 4 SF4 B 402   S4  119.4 104.1 104.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 402  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 264   SG                                                     
REMARK 620 2 SF4 B 402   S1  104.4                                              
REMARK 620 3 SF4 B 402   S3  120.9 104.0                                        
REMARK 620 4 SF4 B 402   S4  117.2 104.2 104.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 402  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 267   SG                                                     
REMARK 620 2 SF4 B 402   S1  104.0                                              
REMARK 620 3 SF4 B 402   S2  122.9 104.1                                        
REMARK 620 4 SF4 B 402   S3  115.6 104.0 104.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 401  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 271   SG                                                     
REMARK 620 2 SF4 B 401   S1  111.7                                              
REMARK 620 3 SF4 B 401   S2  112.4 104.2                                        
REMARK 620 4 SF4 B 401   S3  119.1 104.1 104.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 401  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 290   SG                                                     
REMARK 620 2 SF4 B 401   S2  123.3                                              
REMARK 620 3 SF4 B 401   S3  115.0 104.1                                        
REMARK 620 4 SF4 B 401   S4  104.1 104.2 104.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 401  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 293   SG                                                     
REMARK 620 2 SF4 B 401   S1   97.2                                              
REMARK 620 3 SF4 B 401   S2  120.7 104.2                                        
REMARK 620 4 SF4 B 401   S4  123.1 104.1 104.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 401  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 296   SG                                                     
REMARK 620 2 SF4 B 401   S1  113.6                                              
REMARK 620 3 SF4 B 401   S3  124.2 104.1                                        
REMARK 620 4 SF4 B 401   S4  104.6 104.1 104.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 B 402  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B 300   SG                                                     
REMARK 620 2 SF4 B 402   S1  108.2                                              
REMARK 620 3 SF4 B 402   S2  125.1 104.1                                        
REMARK 620 4 SF4 B 402   S4  109.3 104.1 104.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 C 401  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS C  24   SG                                                     
REMARK 620 2 SF4 C 401   S1  108.3                                              
REMARK 620 3 SF4 C 401   S2  127.9 104.3                                        
REMARK 620 4 SF4 C 401   S3  105.9 104.2 104.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 C 401  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS C  27   SG                                                     
REMARK 620 2 SF4 C 401   S1  115.0                                              
REMARK 620 3 SF4 C 401   S3  111.5 104.2                                        
REMARK 620 4 SF4 C 401   S4  116.7 104.1 104.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 C 401  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS C  52   SG                                                     
REMARK 620 2 SF4 C 401   S1  118.6                                              
REMARK 620 3 SF4 C 401   S2  111.8 104.2                                        
REMARK 620 4 SF4 C 401   S4  112.5 104.1 104.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG C 403  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP C 110   OD1                                                    
REMARK 620 2 ASN C 138   OD1  83.9                                              
REMARK 620 3 SER C 140   O   106.9  90.9                                        
REMARK 620 4 TPP C 402   O1A  80.7 163.2  99.9                                  
REMARK 620 5 TPP C 402   O1B 157.8 103.4  94.0  88.7                            
REMARK 620 6 HOH C 516   O    68.6  78.3 168.6  89.8  92.1                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 C 401  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS C 225   SG                                                     
REMARK 620 2 SF4 C 401   S2   99.5                                              
REMARK 620 3 SF4 C 401   S3  111.3 104.0                                        
REMARK 620 4 SF4 C 401   S4  130.7 104.1 104.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 E 402  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS E 261   SG                                                     
REMARK 620 2 SF4 E 402   S2  121.6                                              
REMARK 620 3 SF4 E 402   S3   99.9 104.1                                        
REMARK 620 4 SF4 E 402   S4  120.3 104.1 104.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 E 402  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS E 264   SG                                                     
REMARK 620 2 SF4 E 402   S1  103.5                                              
REMARK 620 3 SF4 E 402   S3  123.4 104.1                                        
REMARK 620 4 SF4 E 402   S4  115.6 104.1 104.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 E 402  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS E 267   SG                                                     
REMARK 620 2 SF4 E 402   S1  106.3                                              
REMARK 620 3 SF4 E 402   S2  118.9 104.1                                        
REMARK 620 4 SF4 E 402   S3  117.6 104.1 104.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 E 401  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS E 271   SG                                                     
REMARK 620 2 SF4 E 401   S1  107.0                                              
REMARK 620 3 SF4 E 401   S2  113.0 104.2                                        
REMARK 620 4 SF4 E 401   S3  122.7 104.1 104.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 E 401  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS E 290   SG                                                     
REMARK 620 2 SF4 E 401   S2  120.1                                              
REMARK 620 3 SF4 E 401   S3  118.1 104.1                                        
REMARK 620 4 SF4 E 401   S4  104.4 104.1 104.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 E 401  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS E 293   SG                                                     
REMARK 620 2 SF4 E 401   S1   99.1                                              
REMARK 620 3 SF4 E 401   S2  125.4 104.1                                        
REMARK 620 4 SF4 E 401   S4  117.0 104.1 104.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 E 401  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS E 296   SG                                                     
REMARK 620 2 SF4 E 401   S1  116.7                                              
REMARK 620 3 SF4 E 401   S3  124.1 104.1                                        
REMARK 620 4 SF4 E 401   S4  101.1 104.1 104.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 E 402  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS E 300   SG                                                     
REMARK 620 2 SF4 E 402   S1  116.7                                              
REMARK 620 3 SF4 E 402   S2  111.2 104.1                                        
REMARK 620 4 SF4 E 402   S4  115.3 104.0 104.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 F 401  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS F  24   SG                                                     
REMARK 620 2 SF4 F 401   S1  110.0                                              
REMARK 620 3 SF4 F 401   S2  125.4 104.1                                        
REMARK 620 4 SF4 F 401   S3  107.0 104.3 104.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 F 401  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS F  27   SG                                                     
REMARK 620 2 SF4 F 401   S1  111.3                                              
REMARK 620 3 SF4 F 401   S3  110.2 104.3                                        
REMARK 620 4 SF4 F 401   S4  121.5 104.1 104.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 F 401  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS F  52   SG                                                     
REMARK 620 2 SF4 F 401   S1  117.4                                              
REMARK 620 3 SF4 F 401   S2  114.9 104.1                                        
REMARK 620 4 SF4 F 401   S4  110.9 104.0 104.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG F 403  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP F 110   OD1                                                    
REMARK 620 2 ASN F 138   OD1  82.5                                              
REMARK 620 3 SER F 140   O   105.4  91.6                                        
REMARK 620 4 TPP F 402   O1A  97.5 175.5  92.8                                  
REMARK 620 5 TPP F 402   O2B 162.5  87.8  89.3  91.1                            
REMARK 620 6 HOH F 542   O    78.4  77.0 167.5  98.5  85.3                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA F 404  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP F 130   OD2                                                    
REMARK 620 2 LEU F 211   O   148.9                                              
REMARK 620 3 GLN F 213   O    85.4  87.0                                        
REMARK 620 4 HOH F 632   O    83.6 107.2 165.6                                  
REMARK 620 5 HOH F 597   O    89.3 121.8 105.3  65.4                            
REMARK 620 N                    1     2     3     4                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 F 401  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS F 225   SG                                                     
REMARK 620 2 SF4 F 401   S2  103.8                                              
REMARK 620 3 SF4 F 401   S3  111.9 104.3                                        
REMARK 620 4 SF4 F 401   S4  126.6 104.1 104.0                                  
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 B 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SF4 B 402                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA B 403                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SF4 C 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue TPP C 402                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MG C 403                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SF4 E 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SF4 E 402                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SF4 F 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue TPP F 402                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MG F 403                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA F 404                  
DBREF  5C4I A    1   395  UNP    Q2RI41   OORA_MOOTA       1    395             
DBREF  5C4I B    1   315  UNP    Q2RI40   OORD_MOOTA       1    315             
DBREF  5C4I C    1   314  UNP    Q2RI42   OORB_MOOTA       1    314             
DBREF  5C4I D    1   395  UNP    Q2RI41   OORA_MOOTA       1    395             
DBREF  5C4I E    1   315  UNP    Q2RI40   OORD_MOOTA       1    315             
DBREF  5C4I F    1   314  UNP    Q2RI42   OORB_MOOTA       1    314             
SEQRES   1 A  395  MET GLY LYS VAL ARG ASN ILE SER GLY CYS VAL ALA VAL          
SEQRES   2 A  395  ALA HIS GLY VAL ARG LEU ALA ASP VAL ASP VAL ILE CYS          
SEQRES   3 A  395  SER TYR PRO ILE ARG PRO TYR THR GLY ILE MET SER GLU          
SEQRES   4 A  395  LEU ALA ARG MET VAL ALA ASP GLY GLU LEU ASP ALA GLU          
SEQRES   5 A  395  PHE VAL HIS GLY GLU GLY GLU HIS ALA GLN LEU SER VAL          
SEQRES   6 A  395  VAL TYR GLY ALA SER ALA ALA GLY ALA ARG VAL PHE THR          
SEQRES   7 A  395  GLY SER SER GLY VAL GLY VAL THR TYR ALA MET GLU VAL          
SEQRES   8 A  395  TYR SER PRO ILE SER GLY GLU ARG LEU PRO VAL GLN MET          
SEQRES   9 A  395  ALA ILE ALA ASP ARG THR LEU ASP PRO PRO GLY ASP PHE          
SEQRES  10 A  395  GLY GLU GLU HIS THR ASP ALA GLU CYS CYS ARG ASP GLN          
SEQRES  11 A  395  GLY TRP ILE GLN GLY TRP ALA SER THR PRO GLN GLU ALA          
SEQRES  12 A  395  LEU ASP ASN THR LEU ILE TYR TYR ARG VAL GLY GLU ASP          
SEQRES  13 A  395  GLN ARG VAL LEU LEU PRO GLN TYR ALA CYS LEU ASP GLY          
SEQRES  14 A  395  TYR PHE VAL SER HIS ILE LEU GLY PRO VAL ASP ILE PRO          
SEQRES  15 A  395  ASP GLU ALA GLN VAL LYS GLU PHE LEU PRO PRO TYR LYS          
SEQRES  16 A  395  ASN HIS HIS VAL LEU ASP PRO ARG LYS PRO GLN ILE ILE          
SEQRES  17 A  395  GLY PRO GLN ILE GLU PRO ALA MET GLY PRO PRO LEU GLN          
SEQRES  18 A  395  TYR GLN ARG TYR GLN ALA VAL LYS GLY VAL HIS LYS VAL          
SEQRES  19 A  395  LEU GLU GLU ALA CYS ASP GLU PHE ALA ARG ILE PHE GLY          
SEQRES  20 A  395  ARG LYS TYR ASP PRO TYR LEU ASP GLU TYR LEU THR ASP          
SEQRES  21 A  395  ASP ALA GLU VAL ILE ILE PHE GLY GLN GLY ALA HIS MET          
SEQRES  22 A  395  GLU THR ALA LYS ALA VAL ALA ARG ARG LEU ARG ASN LEU          
SEQRES  23 A  395  GLY GLU LYS VAL GLY VAL ALA ARG LEU ARG THR PHE ARG          
SEQRES  24 A  395  PRO PHE PRO THR GLU GLN ILE LYS GLU ARG LEU SER LYS          
SEQRES  25 A  395  PHE LYS ALA ILE GLY VAL LEU ASP VAL SER ALA ASN PHE          
SEQRES  26 A  395  GLY ILE SER CYS SER GLY GLY VAL LEU LEU SER GLU LEU          
SEQRES  27 A  395  ARG ALA ALA LEU TYR ASP TYR GLY ASP LYS VAL LYS THR          
SEQRES  28 A  395  VAL GLY PHE VAL ALA GLY LEU GLY GLY GLU VAL VAL THR          
SEQRES  29 A  395  HIS ASP GLU PHE TYR ARG MET PHE GLN LYS LEU LYS GLU          
SEQRES  30 A  395  ILE ALA LYS THR GLY LYS VAL GLU GLN THR SER TYR TRP          
SEQRES  31 A  395  ILE PRO PHE GLU LEU                                          
SEQRES   1 B  315  MET SER THR LYS ASP LEU PHE ALA GLU PRO ASN LEU LYS          
SEQRES   2 B  315  GLN ILE THR VAL TRP ALA ARG GLY VAL VAL MET ASN LYS          
SEQRES   3 B  315  ASP ALA ARG ASP ILE VAL VAL ALA LEU THR GLU ALA ALA          
SEQRES   4 B  315  ALA LYS GLU GLY LYS TYR VAL GLN ALA TRP GLU ASN TYR          
SEQRES   5 B  315  VAL ASP LEU PRO ASP ARG ILE TYR VAL PRO VAL ARG ALA          
SEQRES   6 B  315  TYR ALA ARG ILE SER SER ASP PRO ILE GLU SER LYS TYR          
SEQRES   7 B  315  ILE TYR GLU ASN GLU THR PRO ASP ILE VAL VAL LEU VAL          
SEQRES   8 B  315  GLU GLU SER LEU ILE LYS GLY VAL PRO ILE LEU LYS GLY          
SEQRES   9 B  315  ILE ARG PRO GLY SER THR LEU VAL VAL ASN THR LYS ARG          
SEQRES  10 B  315  SER ILE ASP THR ILE LEU GLU PHE LEU GLY ASP THR GLY          
SEQRES  11 B  315  ASN LEU ALA GLN ILE VAL THR VAL ASP ALA ASN SER MET          
SEQRES  12 B  315  ALA GLU ALA VAL MET THR LEU SER GLY ALA GLU GLY ALA          
SEQRES  13 B  315  THR ASP ALA THR GLY ILE GLY ALA GLY ILE ALA ALA PRO          
SEQRES  14 B  315  ILE ALA GLY ALA VAL VAL LYS ALA THR GLY ILE VAL ASP          
SEQRES  15 B  315  VAL GLU ASN LEU ALA ALA VAL VAL LYS ASN PRO ALA ALA          
SEQRES  16 B  315  MET ARG ARG GLY TYR ALA GLU ALA GLN VAL ARG GLN LEU          
SEQRES  17 B  315  PRO PRO HIS GLU ALA VAL GLU GLU ALA ALA VAL SER ALA          
SEQRES  18 B  315  THR GLU LEU LEU ARG GLN MET PRO PHE ALA GLY THR VAL          
SEQRES  19 B  315  PRO SER PRO VAL THR GLU ASN GLU GLY MET VAL THR GLY          
SEQRES  20 B  315  ASN TRP ARG ILE GLN ARG PRO ILE ILE ASP ARG GLU ALA          
SEQRES  21 B  315  CYS THR GLU CYS TYR THR CYS TRP ILE TYR CYS PRO ASP          
SEQRES  22 B  315  SER CYS ILE THR ARG THR GLU GLU GLY PRO VAL PHE ASN          
SEQRES  23 B  315  MET LYS TYR CYS LYS GLY CYS GLY LEU CYS THR ALA VAL          
SEQRES  24 B  315  CYS PRO SER GLY ALA LEU THR ASN VAL PRO GLU LEU ASP          
SEQRES  25 B  315  PHE LYS ASP                                                  
SEQRES   1 C  314  MET LEU ASP ARG ILE ALA SER ILE LYS LYS ALA PRO ASP          
SEQRES   2 C  314  GLU GLU TYR TYR VAL PRO GLY HIS ARG THR CYS ALA GLY          
SEQRES   3 C  314  CYS GLY PRO ALA LEU THR TYR ARG LEU VAL ALA LYS ALA          
SEQRES   4 C  314  ALA GLY PRO ASN THR ILE PHE ILE GLY PRO THR GLY CYS          
SEQRES   5 C  314  MET TYR VAL ALA ASN THR SER TYR GLY CYS GLY PRO TRP          
SEQRES   6 C  314  ARG VAL PRO TRP ILE HIS ALA GLN ILE THR ASN GLY GLY          
SEQRES   7 C  314  ALA VAL ALA SER GLY ILE GLU ALA ALA TYR LYS ALA MET          
SEQRES   8 C  314  ILE ARG LYS LYS LYS THR ASP ALA GLU PHE PRO ASN ILE          
SEQRES   9 C  314  ILE VAL MET ALA GLY ASP GLY GLY ALA VAL ASP ILE GLY          
SEQRES  10 C  314  LEU GLN ALA LEU SER ALA MET LEU TYR ARG GLY HIS ASP          
SEQRES  11 C  314  VAL LEU PHE ILE CYS TYR ASP ASN GLU SER TYR ALA ASN          
SEQRES  12 C  314  THR GLY ILE GLN THR SER PRO THR THR PRO TYR GLY ALA          
SEQRES  13 C  314  ASN THR THR PHE THR PRO PRO GLY GLU VAL VAL PRO GLU          
SEQRES  14 C  314  GLY LYS LYS LEU PHE PRO LYS ASP ASN PRO LYS VAL ILE          
SEQRES  15 C  314  ALA HIS GLY HIS PRO GLU LEU LYS TYR VAL ALA THR ALA          
SEQRES  16 C  314  SER ILE GLY TRP PRO VAL ASP LEU MET ASN LYS VAL ARG          
SEQRES  17 C  314  LYS GLY LEU ASN GLN GLU GLY PRO ALA TYR ILE HIS ILE          
SEQRES  18 C  314  HIS ALA PRO CYS PRO LYS GLY TRP GLN PHE PRO ALA ASP          
SEQRES  19 C  314  LYS THR ILE GLU MET ALA LYS LEU ALA VAL GLN THR GLY          
SEQRES  20 C  314  MET PHE GLN LEU TYR GLU TYR GLU ASN GLY GLU TYR LYS          
SEQRES  21 C  314  LEU SER VAL LYS VAL ASP LYS ARG LYS PRO VAL SER GLU          
SEQRES  22 C  314  TYR MET LYS LEU GLN LYS ARG PHE ALA HIS LEU LYS PRO          
SEQRES  23 C  314  GLU HIS ILE ALA LYS MET GLN ALA PHE VAL ASP ALA ARG          
SEQRES  24 C  314  CYS ALA GLU VAL GLY ILE THR VAL PRO VAL VAL ALA SER          
SEQRES  25 C  314  ASN ALA                                                      
SEQRES   1 D  395  MET GLY LYS VAL ARG ASN ILE SER GLY CYS VAL ALA VAL          
SEQRES   2 D  395  ALA HIS GLY VAL ARG LEU ALA ASP VAL ASP VAL ILE CYS          
SEQRES   3 D  395  SER TYR PRO ILE ARG PRO TYR THR GLY ILE MET SER GLU          
SEQRES   4 D  395  LEU ALA ARG MET VAL ALA ASP GLY GLU LEU ASP ALA GLU          
SEQRES   5 D  395  PHE VAL HIS GLY GLU GLY GLU HIS ALA GLN LEU SER VAL          
SEQRES   6 D  395  VAL TYR GLY ALA SER ALA ALA GLY ALA ARG VAL PHE THR          
SEQRES   7 D  395  GLY SER SER GLY VAL GLY VAL THR TYR ALA MET GLU VAL          
SEQRES   8 D  395  TYR SER PRO ILE SER GLY GLU ARG LEU PRO VAL GLN MET          
SEQRES   9 D  395  ALA ILE ALA ASP ARG THR LEU ASP PRO PRO GLY ASP PHE          
SEQRES  10 D  395  GLY GLU GLU HIS THR ASP ALA GLU CYS CYS ARG ASP GLN          
SEQRES  11 D  395  GLY TRP ILE GLN GLY TRP ALA SER THR PRO GLN GLU ALA          
SEQRES  12 D  395  LEU ASP ASN THR LEU ILE TYR TYR ARG VAL GLY GLU ASP          
SEQRES  13 D  395  GLN ARG VAL LEU LEU PRO GLN TYR ALA CYS LEU ASP GLY          
SEQRES  14 D  395  TYR PHE VAL SER HIS ILE LEU GLY PRO VAL ASP ILE PRO          
SEQRES  15 D  395  ASP GLU ALA GLN VAL LYS GLU PHE LEU PRO PRO TYR LYS          
SEQRES  16 D  395  ASN HIS HIS VAL LEU ASP PRO ARG LYS PRO GLN ILE ILE          
SEQRES  17 D  395  GLY PRO GLN ILE GLU PRO ALA MET GLY PRO PRO LEU GLN          
SEQRES  18 D  395  TYR GLN ARG TYR GLN ALA VAL LYS GLY VAL HIS LYS VAL          
SEQRES  19 D  395  LEU GLU GLU ALA CYS ASP GLU PHE ALA ARG ILE PHE GLY          
SEQRES  20 D  395  ARG LYS TYR ASP PRO TYR LEU ASP GLU TYR LEU THR ASP          
SEQRES  21 D  395  ASP ALA GLU VAL ILE ILE PHE GLY GLN GLY ALA HIS MET          
SEQRES  22 D  395  GLU THR ALA LYS ALA VAL ALA ARG ARG LEU ARG ASN LEU          
SEQRES  23 D  395  GLY GLU LYS VAL GLY VAL ALA ARG LEU ARG THR PHE ARG          
SEQRES  24 D  395  PRO PHE PRO THR GLU GLN ILE LYS GLU ARG LEU SER LYS          
SEQRES  25 D  395  PHE LYS ALA ILE GLY VAL LEU ASP VAL SER ALA ASN PHE          
SEQRES  26 D  395  GLY ILE SER CYS SER GLY GLY VAL LEU LEU SER GLU LEU          
SEQRES  27 D  395  ARG ALA ALA LEU TYR ASP TYR GLY ASP LYS VAL LYS THR          
SEQRES  28 D  395  VAL GLY PHE VAL ALA GLY LEU GLY GLY GLU VAL VAL THR          
SEQRES  29 D  395  HIS ASP GLU PHE TYR ARG MET PHE GLN LYS LEU LYS GLU          
SEQRES  30 D  395  ILE ALA LYS THR GLY LYS VAL GLU GLN THR SER TYR TRP          
SEQRES  31 D  395  ILE PRO PHE GLU LEU                                          
SEQRES   1 E  315  MET SER THR LYS ASP LEU PHE ALA GLU PRO ASN LEU LYS          
SEQRES   2 E  315  GLN ILE THR VAL TRP ALA ARG GLY VAL VAL MET ASN LYS          
SEQRES   3 E  315  ASP ALA ARG ASP ILE VAL VAL ALA LEU THR GLU ALA ALA          
SEQRES   4 E  315  ALA LYS GLU GLY LYS TYR VAL GLN ALA TRP GLU ASN TYR          
SEQRES   5 E  315  VAL ASP LEU PRO ASP ARG ILE TYR VAL PRO VAL ARG ALA          
SEQRES   6 E  315  TYR ALA ARG ILE SER SER ASP PRO ILE GLU SER LYS TYR          
SEQRES   7 E  315  ILE TYR GLU ASN GLU THR PRO ASP ILE VAL VAL LEU VAL          
SEQRES   8 E  315  GLU GLU SER LEU ILE LYS GLY VAL PRO ILE LEU LYS GLY          
SEQRES   9 E  315  ILE ARG PRO GLY SER THR LEU VAL VAL ASN THR LYS ARG          
SEQRES  10 E  315  SER ILE ASP THR ILE LEU GLU PHE LEU GLY ASP THR GLY          
SEQRES  11 E  315  ASN LEU ALA GLN ILE VAL THR VAL ASP ALA ASN SER MET          
SEQRES  12 E  315  ALA GLU ALA VAL MET THR LEU SER GLY ALA GLU GLY ALA          
SEQRES  13 E  315  THR ASP ALA THR GLY ILE GLY ALA GLY ILE ALA ALA PRO          
SEQRES  14 E  315  ILE ALA GLY ALA VAL VAL LYS ALA THR GLY ILE VAL ASP          
SEQRES  15 E  315  VAL GLU ASN LEU ALA ALA VAL VAL LYS ASN PRO ALA ALA          
SEQRES  16 E  315  MET ARG ARG GLY TYR ALA GLU ALA GLN VAL ARG GLN LEU          
SEQRES  17 E  315  PRO PRO HIS GLU ALA VAL GLU GLU ALA ALA VAL SER ALA          
SEQRES  18 E  315  THR GLU LEU LEU ARG GLN MET PRO PHE ALA GLY THR VAL          
SEQRES  19 E  315  PRO SER PRO VAL THR GLU ASN GLU GLY MET VAL THR GLY          
SEQRES  20 E  315  ASN TRP ARG ILE GLN ARG PRO ILE ILE ASP ARG GLU ALA          
SEQRES  21 E  315  CYS THR GLU CYS TYR THR CYS TRP ILE TYR CYS PRO ASP          
SEQRES  22 E  315  SER CYS ILE THR ARG THR GLU GLU GLY PRO VAL PHE ASN          
SEQRES  23 E  315  MET LYS TYR CYS LYS GLY CYS GLY LEU CYS THR ALA VAL          
SEQRES  24 E  315  CYS PRO SER GLY ALA LEU THR ASN VAL PRO GLU LEU ASP          
SEQRES  25 E  315  PHE LYS ASP                                                  
SEQRES   1 F  314  MET LEU ASP ARG ILE ALA SER ILE LYS LYS ALA PRO ASP          
SEQRES   2 F  314  GLU GLU TYR TYR VAL PRO GLY HIS ARG THR CYS ALA GLY          
SEQRES   3 F  314  CYS GLY PRO ALA LEU THR TYR ARG LEU VAL ALA LYS ALA          
SEQRES   4 F  314  ALA GLY PRO ASN THR ILE PHE ILE GLY PRO THR GLY CYS          
SEQRES   5 F  314  MET TYR VAL ALA ASN THR SER TYR GLY CYS GLY PRO TRP          
SEQRES   6 F  314  ARG VAL PRO TRP ILE HIS ALA GLN ILE THR ASN GLY GLY          
SEQRES   7 F  314  ALA VAL ALA SER GLY ILE GLU ALA ALA TYR LYS ALA MET          
SEQRES   8 F  314  ILE ARG LYS LYS LYS THR ASP ALA GLU PHE PRO ASN ILE          
SEQRES   9 F  314  ILE VAL MET ALA GLY ASP GLY GLY ALA VAL ASP ILE GLY          
SEQRES  10 F  314  LEU GLN ALA LEU SER ALA MET LEU TYR ARG GLY HIS ASP          
SEQRES  11 F  314  VAL LEU PHE ILE CYS TYR ASP ASN GLU SER TYR ALA ASN          
SEQRES  12 F  314  THR GLY ILE GLN THR SER PRO THR THR PRO TYR GLY ALA          
SEQRES  13 F  314  ASN THR THR PHE THR PRO PRO GLY GLU VAL VAL PRO GLU          
SEQRES  14 F  314  GLY LYS LYS LEU PHE PRO LYS ASP ASN PRO LYS VAL ILE          
SEQRES  15 F  314  ALA HIS GLY HIS PRO GLU LEU LYS TYR VAL ALA THR ALA          
SEQRES  16 F  314  SER ILE GLY TRP PRO VAL ASP LEU MET ASN LYS VAL ARG          
SEQRES  17 F  314  LYS GLY LEU ASN GLN GLU GLY PRO ALA TYR ILE HIS ILE          
SEQRES  18 F  314  HIS ALA PRO CYS PRO LYS GLY TRP GLN PHE PRO ALA ASP          
SEQRES  19 F  314  LYS THR ILE GLU MET ALA LYS LEU ALA VAL GLN THR GLY          
SEQRES  20 F  314  MET PHE GLN LEU TYR GLU TYR GLU ASN GLY GLU TYR LYS          
SEQRES  21 F  314  LEU SER VAL LYS VAL ASP LYS ARG LYS PRO VAL SER GLU          
SEQRES  22 F  314  TYR MET LYS LEU GLN LYS ARG PHE ALA HIS LEU LYS PRO          
SEQRES  23 F  314  GLU HIS ILE ALA LYS MET GLN ALA PHE VAL ASP ALA ARG          
SEQRES  24 F  314  CYS ALA GLU VAL GLY ILE THR VAL PRO VAL VAL ALA SER          
SEQRES  25 F  314  ASN ALA                                                      
HET    SF4  B 401       8                                                       
HET    SF4  B 402       8                                                       
HET     NA  B 403       1                                                       
HET    SF4  C 401       8                                                       
HET    TPP  C 402      26                                                       
HET     MG  C 403       1                                                       
HET    SF4  E 401       8                                                       
HET    SF4  E 402       8                                                       
HET    SF4  F 401       8                                                       
HET    TPP  F 402      26                                                       
HET     MG  F 403       1                                                       
HET     NA  F 404       1                                                       
HETNAM     SF4 IRON/SULFUR CLUSTER                                              
HETNAM      NA SODIUM ION                                                       
HETNAM     TPP THIAMINE DIPHOSPHATE                                             
HETNAM      MG MAGNESIUM ION                                                    
FORMUL   7  SF4    6(FE4 S4)                                                    
FORMUL   9   NA    2(NA 1+)                                                     
FORMUL  11  TPP    2(C12 H19 N4 O7 P2 S 1+)                                     
FORMUL  12   MG    2(MG 2+)                                                     
FORMUL  19  HOH   *1636(H2 O)                                                   
HELIX    1 AA1 SER A    8  ALA A   20  1                                  13    
HELIX    2 AA2 TYR A   33  ASP A   46  1                                  14    
HELIX    3 AA3 GLY A   58  ALA A   72  1                                  15    
HELIX    4 AA4 GLY A   82  ALA A   88  1                                   7    
HELIX    5 AA5 ALA A   88  GLU A   98  1                                  11    
HELIX    6 AA6 HIS A  121  CYS A  126  1                                   6    
HELIX    7 AA7 THR A  139  GLU A  155  1                                  17    
HELIX    8 AA8 ASP A  183  LEU A  191  1                                   9    
HELIX    9 AA9 GLU A  213  ALA A  215  5                                   3    
HELIX   10 AB1 MET A  216  GLY A  230  1                                  15    
HELIX   11 AB2 GLY A  230  GLY A  247  1                                  18    
HELIX   12 AB3 ALA A  271  ASN A  285  1                                  15    
HELIX   13 AB4 PRO A  302  LEU A  310  1                                   9    
HELIX   14 AB5 ILE A  327  GLY A  331  5                                   5    
HELIX   15 AB6 GLY A  332  LEU A  342  1                                  11    
HELIX   16 AB7 TYR A  343  GLY A  346  5                                   4    
HELIX   17 AB8 GLY A  357  GLU A  361  5                                   5    
HELIX   18 AB9 THR A  364  GLY A  382  1                                  19    
HELIX   19 AC1 MET B   24  LYS B   41  1                                  18    
HELIX   20 AC2 TYR B   52  LEU B   55  5                                   4    
HELIX   21 AC3 GLU B   92  LYS B   97  5                                   6    
HELIX   22 AC4 SER B  118  GLY B  127  1                                  10    
HELIX   23 AC5 ASP B  139  ALA B  144  1                                   6    
HELIX   24 AC6 ILE B  166  GLY B  179  1                                  14    
HELIX   25 AC7 ASP B  182  ALA B  188  1                                   7    
HELIX   26 AC8 ASN B  192  ALA B  203  1                                  12    
HELIX   27 AC9 ALA B  221  MET B  228  1                                   8    
HELIX   28 AD1 PRO B  229  THR B  233  5                                   5    
HELIX   29 AD2 THR B  246  ARG B  250  5                                   5    
HELIX   30 AD3 TYR B  265  CYS B  271  1                                   7    
HELIX   31 AD4 GLY B  294  CYS B  300  1                                   7    
HELIX   32 AD5 LEU B  311  PHE B  313  5                                   3    
HELIX   33 AD6 CYS C   27  GLY C   41  1                                  15    
HELIX   34 AD7 GLY C   51  SER C   59  1                                   9    
HELIX   35 AD8 ASN C   76  LYS C   94  1                                  19    
HELIX   36 AD9 GLY C  117  GLY C  128  1                                  12    
HELIX   37 AE1 ASP C  177  HIS C  184  1                                   8    
HELIX   38 AE2 TRP C  199  GLN C  213  1                                  15    
HELIX   39 AE3 PRO C  232  ASP C  234  5                                   3    
HELIX   40 AE4 LYS C  235  THR C  246  1                                  12    
HELIX   41 AE5 VAL C  271  LYS C  276  1                                   6    
HELIX   42 AE6 LYS C  285  GLY C  304  1                                  20    
HELIX   43 AE7 SER D    8  ALA D   20  1                                  13    
HELIX   44 AE8 TYR D   33  ASP D   46  1                                  14    
HELIX   45 AE9 GLY D   58  ALA D   72  1                                  15    
HELIX   46 AF1 GLY D   82  ALA D   88  1                                   7    
HELIX   47 AF2 VAL D   91  GLU D   98  1                                   8    
HELIX   48 AF3 HIS D  121  CYS D  126  1                                   6    
HELIX   49 AF4 THR D  139  GLU D  155  1                                  17    
HELIX   50 AF5 ASP D  183  LEU D  191  1                                   9    
HELIX   51 AF6 GLU D  213  ALA D  215  5                                   3    
HELIX   52 AF7 MET D  216  GLY D  230  1                                  15    
HELIX   53 AF8 GLY D  230  GLY D  247  1                                  18    
HELIX   54 AF9 ALA D  271  ASN D  285  1                                  15    
HELIX   55 AG1 PRO D  302  LEU D  310  1                                   9    
HELIX   56 AG2 ILE D  327  GLY D  331  5                                   5    
HELIX   57 AG3 GLY D  332  LEU D  342  1                                  11    
HELIX   58 AG4 TYR D  343  GLY D  346  5                                   4    
HELIX   59 AG5 GLY D  357  GLU D  361  5                                   5    
HELIX   60 AG6 THR D  364  GLY D  382  1                                  19    
HELIX   61 AG7 MET E   24  LYS E   41  1                                  18    
HELIX   62 AG8 GLU E   92  LYS E   97  5                                   6    
HELIX   63 AG9 SER E  118  GLY E  127  1                                  10    
HELIX   64 AH1 ASP E  139  MET E  143  5                                   5    
HELIX   65 AH2 ILE E  166  GLY E  179  1                                  14    
HELIX   66 AH3 ASP E  182  ALA E  188  1                                   7    
HELIX   67 AH4 ASN E  192  ALA E  203  1                                  12    
HELIX   68 AH5 SER E  220  LEU E  224  5                                   5    
HELIX   69 AH6 PRO E  229  THR E  233  5                                   5    
HELIX   70 AH7 THR E  246  ARG E  250  5                                   5    
HELIX   71 AH8 TYR E  265  CYS E  271  1                                   7    
HELIX   72 AH9 GLY E  294  CYS E  300  1                                   7    
HELIX   73 AI1 LEU E  311  PHE E  313  5                                   3    
HELIX   74 AI2 CYS F   27  GLY F   41  1                                  15    
HELIX   75 AI3 GLY F   51  SER F   59  1                                   9    
HELIX   76 AI4 ASN F   76  LYS F   94  1                                  19    
HELIX   77 AI5 ASP F  110  ASP F  115  1                                   6    
HELIX   78 AI6 GLY F  117  GLY F  128  1                                  12    
HELIX   79 AI7 ASP F  177  HIS F  184  1                                   8    
HELIX   80 AI8 TRP F  199  ASN F  212  1                                  14    
HELIX   81 AI9 CYS F  225  GLN F  230  1                                   6    
HELIX   82 AJ1 PRO F  232  ASP F  234  5                                   3    
HELIX   83 AJ2 LYS F  235  THR F  246  1                                  12    
HELIX   84 AJ3 VAL F  271  LYS F  276  1                                   6    
HELIX   85 AJ4 LEU F  277  ALA F  282  5                                   6    
HELIX   86 AJ5 LYS F  285  VAL F  303  1                                  19    
SHEET    1 AA1 2 VAL A   4  ILE A   7  0                                        
SHEET    2 AA1 2 GLY A 177  ASP A 180 -1  O  GLY A 177   N  ILE A   7           
SHEET    1 AA2 6 GLU A  52  HIS A  55  0                                        
SHEET    2 AA2 6 VAL A  24  SER A  27  1  N  ILE A  25   O  GLU A  52           
SHEET    3 AA2 6 VAL A  76  SER A  80  1  O  PHE A  77   N  VAL A  24           
SHEET    4 AA2 6 GLN A 103  ALA A 107  1  O  ALA A 105   N  THR A  78           
SHEET    5 AA2 6 GLN A 163  LEU A 167  1  O  GLN A 163   N  MET A 104           
SHEET    6 AA2 6 ILE A 133  ALA A 137  1  N  ILE A 133   O  TYR A 164           
SHEET    1 AA310 VAL E 234  PRO E 235  0                                        
SHEET    2 AA310 GLN A 206  ILE A 208 -1  N  ILE A 207   O  VAL E 234           
SHEET    3 AA310 TRP F  69  ALA F  72  1  O  TRP F  69   N  ILE A 208           
SHEET    4 AA310 THR F  44  PRO F  49  1  N  GLY F  48   O  ALA F  72           
SHEET    5 AA310 ASN F 103  GLY F 109  1  O  ASN F 103   N  ILE F  45           
SHEET    6 AA310 LEU F 132  ASP F 137  1  O  LEU F 132   N  ILE F 104           
SHEET    7 AA310 ALA F 217  HIS F 222  1  O  ALA F 217   N  PHE F 133           
SHEET    8 AA310 TYR F 191  SER F 196  1  N  ALA F 195   O  HIS F 222           
SHEET    9 AA310 TYR F 252  GLU F 255 -1  O  TYR F 254   N  VAL F 192           
SHEET   10 AA310 GLU F 258  LEU F 261 -1  O  LYS F 260   N  GLU F 253           
SHEET    1 AA4 6 LEU A 254  TYR A 257  0                                        
SHEET    2 AA4 6 VAL A 290  LEU A 295 -1  O  ARG A 294   N  ASP A 255           
SHEET    3 AA4 6 VAL A 264  GLY A 268  1  N  GLY A 268   O  LEU A 295           
SHEET    4 AA4 6 ALA A 315  ASP A 320  1  O  LEU A 319   N  PHE A 267           
SHEET    5 AA4 6 LYS A 350  VAL A 355  1  O  PHE A 354   N  VAL A 318           
SHEET    6 AA4 6 SER A 388  TRP A 390  1  O  TYR A 389   N  VAL A 355           
SHEET    1 AA5 7 TYR B  45  GLU B  50  0                                        
SHEET    2 AA5 7 PRO B  62  SER B  70 -1  O  TYR B  66   N  TRP B  49           
SHEET    3 AA5 7 LYS B  13  ARG B  20 -1  N  LYS B  13   O  ILE B  69           
SHEET    4 AA5 7 ILE B  87  LEU B  90  1  O  VAL B  89   N  TRP B  18           
SHEET    5 AA5 7 SER B 109  ASN B 114  1  O  VAL B 112   N  VAL B  88           
SHEET    6 AA5 7 LEU B 132  VAL B 138  1  O  VAL B 136   N  LEU B 111           
SHEET    7 AA5 7 GLN B 204  GLN B 207 -1  O  GLN B 204   N  THR B 137           
SHEET    1 AA610 VAL B 234  PRO B 235  0                                        
SHEET    2 AA610 GLN D 206  ILE D 208 -1  O  ILE D 207   N  VAL B 234           
SHEET    3 AA610 TRP C  69  ALA C  72  1  N  TRP C  69   O  ILE D 208           
SHEET    4 AA610 THR C  44  PRO C  49  1  N  GLY C  48   O  ILE C  70           
SHEET    5 AA610 ASN C 103  ALA C 108  1  O  ASN C 103   N  ILE C  45           
SHEET    6 AA610 LEU C 132  ASP C 137  1  O  LEU C 132   N  ILE C 104           
SHEET    7 AA610 ALA C 217  HIS C 222  1  O  ILE C 221   N  ASP C 137           
SHEET    8 AA610 TYR C 191  SER C 196  1  N  ALA C 195   O  HIS C 222           
SHEET    9 AA610 TYR C 252  GLU C 255 -1  O  TYR C 254   N  VAL C 192           
SHEET   10 AA610 GLU C 258  LEU C 261 -1  O  LYS C 260   N  GLU C 253           
SHEET    1 AA7 2 GLN B 252  ILE B 256  0                                        
SHEET    2 AA7 2 LEU B 305  PRO B 309 -1  O  VAL B 308   N  ARG B 253           
SHEET    1 AA8 2 ILE B 276  THR B 279  0                                        
SHEET    2 AA8 2 GLY B 282  PHE B 285 -1  O  VAL B 284   N  THR B 277           
SHEET    1 AA9 2 VAL D   4  ILE D   7  0                                        
SHEET    2 AA9 2 GLY D 177  ASP D 180 -1  O  VAL D 179   N  ARG D   5           
SHEET    1 AB1 6 GLU D  52  HIS D  55  0                                        
SHEET    2 AB1 6 VAL D  24  SER D  27  1  N  ILE D  25   O  VAL D  54           
SHEET    3 AB1 6 VAL D  76  SER D  80  1  O  PHE D  77   N  VAL D  24           
SHEET    4 AB1 6 GLN D 103  ALA D 107  1  O  ALA D 105   N  THR D  78           
SHEET    5 AB1 6 GLN D 163  LEU D 167  1  O  GLN D 163   N  MET D 104           
SHEET    6 AB1 6 ILE D 133  ALA D 137  1  N  ILE D 133   O  TYR D 164           
SHEET    1 AB2 6 LEU D 254  TYR D 257  0                                        
SHEET    2 AB2 6 VAL D 290  LEU D 295 -1  O  ARG D 294   N  ASP D 255           
SHEET    3 AB2 6 VAL D 264  GLY D 268  1  N  GLY D 268   O  LEU D 295           
SHEET    4 AB2 6 ALA D 315  ASP D 320  1  O  GLY D 317   N  PHE D 267           
SHEET    5 AB2 6 LYS D 350  VAL D 355  1  O  PHE D 354   N  VAL D 318           
SHEET    6 AB2 6 SER D 388  TRP D 390  1  O  TYR D 389   N  GLY D 353           
SHEET    1 AB3 7 TYR E  45  GLU E  50  0                                        
SHEET    2 AB3 7 PRO E  62  SER E  70 -1  O  TYR E  66   N  TRP E  49           
SHEET    3 AB3 7 LEU E  12  ARG E  20 -1  N  LYS E  13   O  ILE E  69           
SHEET    4 AB3 7 ILE E  87  LEU E  90  1  O  VAL E  89   N  TRP E  18           
SHEET    5 AB3 7 SER E 109  ASN E 114  1  O  VAL E 112   N  LEU E  90           
SHEET    6 AB3 7 LEU E 132  VAL E 138  1  O  VAL E 136   N  LEU E 111           
SHEET    7 AB3 7 GLN E 204  GLN E 207 -1  O  GLN E 204   N  THR E 137           
SHEET    1 AB4 2 GLN E 252  ILE E 256  0                                        
SHEET    2 AB4 2 LEU E 305  PRO E 309 -1  O  THR E 306   N  ILE E 255           
SHEET    1 AB5 2 ILE E 276  THR E 279  0                                        
SHEET    2 AB5 2 GLY E 282  PHE E 285 -1  O  VAL E 284   N  THR E 277           
LINK         O   ARG B 258                NA    NA B 403     1555   1555  2.36  
LINK         O   CYS B 261                NA    NA B 403     1555   1555  2.45  
LINK         SG  CYS B 261                FE1  SF4 B 402     1555   1555  2.30  
LINK         SG  CYS B 264                FE2  SF4 B 402     1555   1555  2.28  
LINK         SG  CYS B 267                FE4  SF4 B 402     1555   1555  2.31  
LINK         SG  CYS B 271                FE4  SF4 B 401     1555   1555  2.30  
LINK         SG  CYS B 290                FE1  SF4 B 401     1555   1555  2.27  
LINK         SG  CYS B 293                FE3  SF4 B 401     1555   1555  2.27  
LINK         SG  CYS B 296                FE2  SF4 B 401     1555   1555  2.29  
LINK         SG  CYS B 300                FE3  SF4 B 402     1555   1555  2.28  
LINK         SG  CYS C  24                FE4  SF4 C 401     1555   1555  2.25  
LINK         SG  CYS C  27                FE2  SF4 C 401     1555   1555  2.27  
LINK         SG  CYS C  52                FE3  SF4 C 401     1555   1555  2.30  
LINK         OD1 ASP C 110                MG    MG C 403     1555   1555  2.19  
LINK         OD1 ASN C 138                MG    MG C 403     1555   1555  2.10  
LINK         O   SER C 140                MG    MG C 403     1555   1555  2.04  
LINK         SG  CYS C 225                FE1  SF4 C 401     1555   1555  2.27  
LINK         SG  CYS E 261                FE1  SF4 E 402     1555   1555  2.27  
LINK         SG  CYS E 264                FE2  SF4 E 402     1555   1555  2.28  
LINK         SG  CYS E 267                FE4  SF4 E 402     1555   1555  2.30  
LINK         SG  CYS E 271                FE4  SF4 E 401     1555   1555  2.28  
LINK         SG  CYS E 290                FE1  SF4 E 401     1555   1555  2.28  
LINK         SG  CYS E 293                FE3  SF4 E 401     1555   1555  2.27  
LINK         SG  CYS E 296                FE2  SF4 E 401     1555   1555  2.28  
LINK         SG  CYS E 300                FE3  SF4 E 402     1555   1555  2.27  
LINK         SG  CYS F  24                FE4  SF4 F 401     1555   1555  2.29  
LINK         SG  CYS F  27                FE2  SF4 F 401     1555   1555  2.25  
LINK         SG  CYS F  52                FE3  SF4 F 401     1555   1555  2.30  
LINK         OD1 ASP F 110                MG    MG F 403     1555   1555  2.08  
LINK         OD2 ASP F 130                NA    NA F 404     1555   1555  2.40  
LINK         OD1 ASN F 138                MG    MG F 403     1555   1555  2.10  
LINK         O   SER F 140                MG    MG F 403     1555   1555  2.01  
LINK         O   LEU F 211                NA    NA F 404     1555   1555  2.50  
LINK         O   GLN F 213                NA    NA F 404     1555   1555  2.45  
LINK         SG  CYS F 225                FE1  SF4 F 401     1555   1555  2.27  
LINK        NA    NA B 403                 O   HOH B 627     1555   1555  2.48  
LINK        NA    NA B 403                 O   HOH B 637     1555   1555  2.40  
LINK         O1A TPP C 402                MG    MG C 403     1555   1555  2.25  
LINK         O1B TPP C 402                MG    MG C 403     1555   1555  2.01  
LINK        MG    MG C 403                 O   HOH C 516     1555   1555  2.12  
LINK         O1A TPP F 402                MG    MG F 403     1555   1555  2.06  
LINK         O2B TPP F 402                MG    MG F 403     1555   1555  2.19  
LINK        MG    MG F 403                 O   HOH F 542     1555   1555  2.11  
LINK        NA    NA F 404                 O   HOH F 632     1555   1555  2.70  
LINK        NA    NA F 404                 O   HOH F 597     1555   1555  2.50  
CISPEP   1 ARG A   31    PRO A   32          0         4.82                     
CISPEP   2 ASP A  112    PRO A  113          0         1.04                     
CISPEP   3 PRO A  113    PRO A  114          0        -9.82                     
CISPEP   4 ARG A  299    PRO A  300          0        -2.91                     
CISPEP   5 ILE A  391    PRO A  392          0        -1.16                     
CISPEP   6 LEU B   55    PRO B   56          0        -0.80                     
CISPEP   7 SER C   59    TYR C   60          0        -5.56                     
CISPEP   8 ARG D   31    PRO D   32          0         1.80                     
CISPEP   9 ASP D  112    PRO D  113          0         1.17                     
CISPEP  10 PRO D  113    PRO D  114          0        -7.61                     
CISPEP  11 ARG D  299    PRO D  300          0        -2.90                     
CISPEP  12 ILE D  391    PRO D  392          0         3.47                     
CISPEP  13 LEU E   55    PRO E   56          0        -2.97                     
CISPEP  14 SER F   59    TYR F   60          0        -4.44                     
SITE     1 AC1  7 CYS B 271  CYS B 290  LYS B 291  GLY B 292                    
SITE     2 AC1  7 CYS B 293  GLY B 294  CYS B 296                               
SITE     1 AC2  9 CYS B 261  THR B 262  GLU B 263  CYS B 264                    
SITE     2 AC2  9 TYR B 265  CYS B 267  CYS B 300  PRO B 301                    
SITE     3 AC2  9 SER B 302                                                     
SITE     1 AC3  4 ARG B 258  CYS B 261  HOH B 627  HOH B 637                    
SITE     1 AC4  9 ARG B  58  CYS C  24  CYS C  27  PRO C  29                    
SITE     2 AC4  9 CYS C  52  ASN C 138  CYS C 225  PRO C 226                    
SITE     3 AC4  9 LYS C 227                                                     
SITE     1 AC5 25 PRO A  29  ILE A  30  GLU A  59  VAL A  83                    
SITE     2 AC5 25 HOH A 411  THR C  50  GLY C  51  CYS C  52                    
SITE     3 AC5 25 ILE C  74  GLY C 109  ASP C 110  GLY C 111                    
SITE     4 AC5 25 GLY C 112  TYR C 136  ASN C 138  SER C 140                    
SITE     5 AC5 25 TYR C 141  ALA C 142  ASN C 143  THR C 144                    
SITE     6 AC5 25  MG C 403  HOH C 516  HOH C 527  GLU D  90                    
SITE     7 AC5 25 HOH D 441                                                     
SITE     1 AC6  5 ASP C 110  ASN C 138  SER C 140  TPP C 402                    
SITE     2 AC6  5 HOH C 516                                                     
SITE     1 AC7  6 CYS E 271  CYS E 290  LYS E 291  CYS E 293                    
SITE     2 AC7  6 GLY E 294  CYS E 296                                          
SITE     1 AC8 10 CYS E 261  THR E 262  GLU E 263  CYS E 264                    
SITE     2 AC8 10 TYR E 265  CYS E 267  CYS E 300  PRO E 301                    
SITE     3 AC8 10 SER E 302  LEU E 305                                          
SITE     1 AC9  9 ARG E  58  CYS F  24  CYS F  27  PRO F  29                    
SITE     2 AC9  9 CYS F  52  ASN F 138  CYS F 225  PRO F 226                    
SITE     3 AC9  9 LYS F 227                                                     
SITE     1 AD1 26 GLU A  90  TYR D  28  PRO D  29  ILE D  30                    
SITE     2 AD1 26 GLU D  59  VAL D  83  HOH D 442  THR F  50                    
SITE     3 AD1 26 GLY F  51  CYS F  52  ILE F  74  GLY F 109                    
SITE     4 AD1 26 ASP F 110  GLY F 111  GLY F 112  TYR F 136                    
SITE     5 AD1 26 ASN F 138  SER F 140  TYR F 141  ALA F 142                    
SITE     6 AD1 26 ASN F 143  THR F 144   MG F 403  HOH F 519                    
SITE     7 AD1 26 HOH F 542  HOH F 545                                          
SITE     1 AD2  5 ASP F 110  ASN F 138  SER F 140  TPP F 402                    
SITE     2 AD2  5 HOH F 542                                                     
SITE     1 AD3  5 ASP F 130  LEU F 211  GLN F 213  HOH F 597                    
SITE     2 AD3  5 HOH F 632                                                     
CRYST1   84.351  152.203  171.824  90.00  90.00  90.00 P 21 21 21    8          
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      0.011855  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.006570  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.005820        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system