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LongText Report for: 1KEZ-pdb

Name Class
1KEZ-pdb
HEADER    TRANSFERASE                             19-NOV-01   1KEZ              
TITLE     CRYSTAL STRUCTURE OF THE MACROCYCLE-FORMING THIOESTERASE              
TITLE    2 DOMAIN OF ERYTHROMYCIN POLYKETIDE SYNTHASE (DEBS TE)                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ERYTHRONOLIDE SYNTHASE;                                    
COMPND   3 CHAIN: A, B, C;                                                      
COMPND   4 FRAGMENT: TERMINAL THIOESTERASE DOMAIN, MODULE 6 (RESIDUES           
COMPND   5 2893-3172);                                                          
COMPND   6 SYNONYM: 6-DEOXYERYTHRONOLIDE B SYNTHASE III;                        
COMPND   7 EC: 2.3.1.94;                                                        
COMPND   8 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: SACCHAROPOLYSPORA ERYTHRAEA;                    
SOURCE   3 ORGANISM_COMMON: BACTERIA;                                           
SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   5 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
SOURCE   6 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   8 EXPRESSION_SYSTEM_PLASMID: PET21C                                    
KEYWDS    POLYKETIDE SYNTHASE, 6-DEOXYERYTHRONOLIDE SYNTHASE, MODULAR           
KEYWDS   2 POLYKETIDE SYNTHASE, THIOESTERASE, 6-DEB, TE, DEBS, ALPHA,           
KEYWDS   3 BETA-HYDROLASE, MACROCYCLE                                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.-C.TSAI,L.J.W.MIERCKE,J.KRUCINSKI,R.GOKHALE,J.C.-H.CHEN,            
AUTHOR   2 P.G.FOSTER,D.E.CANE,C.KHOSLA,R.M.STROUD                              
REVDAT   1   09-JAN-02 1KEZ    0                                                
JRNL        AUTH   S.-C.TSAI,L.J.W.MIERCKE,J.KRUCINSKI,R.GOKHALE,               
JRNL        AUTH 2 J.C.-H.CHEN,P.G.FOSTER,D.E.CANE,C.KHOSLA,R.M.STROUD          
JRNL        TITL   CRYSTAL STRUCTURE OF THE MACROCYCLE-FORMING                  
JRNL        TITL 2 THIOESTERASE DOMAIN OF THE ERYTHROMYCIN POLYKETIDE           
JRNL        TITL 3 SYNTHASE: VERSATILITY FROM A UNIQUE SUBSTRATE                
JRNL        TITL 4 CHANNEL                                                      
JRNL        REF    PROC.NAT.ACAD.SCI.USA         V.  98 14808 2001              
JRNL        REFN   ASTM PNASA6  US ISSN 0027-8424                               
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. 2.80 ANGSTROMS.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,             
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : CNS LIBRARY                                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 30.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 1.000                          
REMARK   3   OUTLIER CUTOFF HIGH (RMS(ABS(F))) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 99.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 45998                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.254                           
REMARK   3   FREE R VALUE                     : 0.279                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 2542                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.80                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.90                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 99.10                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2410                       
REMARK   3   BIN FREE R VALUE                    : 0.2510                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 2542                         
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 6033                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 393                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 71.10                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -4.85000                                             
REMARK   3    B22 (A**2) : -4.85000                                             
REMARK   3    B33 (A**2) : 9.71000                                              
REMARK   3    B12 (A**2) : 1.50000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.67                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.71                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.63                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.44                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.034                           
REMARK   3   BOND ANGLES            (DEGREES) : 3.00                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 24.70                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 2.33                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : NULL                                                 
REMARK   3   BSOL        : NULL                                                 
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1KEZ COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998                       
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 28-NOV-2001.                
REMARK 100 THE RCSB ID CODE IS RCSB014882.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 21-DEC-1999; 01-MAY-1998           
REMARK 200  TEMPERATURE           (KELVIN) : 103.0                              
REMARK 200  PH                             : 7.50                               
REMARK 200  NUMBER OF CRYSTALS USED        : 2                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y; Y; Y; Y                         
REMARK 200  RADIATION SOURCE               : ALS ; SSRL ; SSRL ; SSRL           
REMARK 200  BEAMLINE                       : 5.0.2; 7-1; 9-1; 9-2               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0; 1.08; 0.98; 0.96-1.2          
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : AREA DETECTOR; CCD                 
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH; ADSC QUANTUM 4        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 50859                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 1.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.1                               
REMARK 200  DATA REDUNDANCY                : 4.000                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.03100                            
REMARK 200   FOR THE DATA SET  : 22.4000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.90                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.00                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.61700                            
REMARK 200   FOR SHELL         : 1.600                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MIR                          
REMARK 200 SOFTWARE USED: XTALVIEW                                              
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): NULL                                      
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 30% PEG400, 0.1 M MGCL2, HEPES 7.5       
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,1/3+Z                                            
REMARK 290       3555   -X+Y,-X,2/3+Z                                           
REMARK 290       4555   Y,X,-Z                                                  
REMARK 290       5555   X-Y,-Y,2/3-Z                                            
REMARK 290       6555   -X,-X+Y,1/3-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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       69.50000            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000      139.00000            
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   5  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000      139.00000            
REMARK 290   SMTRY1   6 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       69.50000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT             
REMARK 300 WHICH CONSISTS OF 3 CHAIN(S). SEE REMARK 350 FOR                     
REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S).                
REMARK 350                                                                      
REMARK 350 GENERATING THE BIOMOLECULE                                           
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 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C                                     
REMARK 350   BIOMT1   2  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 350   BIOMT2   3  0.866025  0.500000  0.000000        0.00000            
REMARK 350   BIOMT3   3  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     ALA A     2                                                      
REMARK 465     SER A     3                                                      
REMARK 465     GLN A     4                                                      
REMARK 465     LEU A     5                                                      
REMARK 465     ASP A     6                                                      
REMARK 465     SER A     7                                                      
REMARK 465     GLY A     8                                                      
REMARK 465     THR A     9                                                      
REMARK 465     PRO A    10                                                      
REMARK 465     ALA A    11                                                      
REMARK 465     ARG A    12                                                      
REMARK 465     GLU A    13                                                      
REMARK 465     ALA A    14                                                      
REMARK 465     ASN A   282                                                      
REMARK 465     SER A   283                                                      
REMARK 465     SER A   284                                                      
REMARK 465     SER A   285                                                      
REMARK 465     VAL A   286                                                      
REMARK 465     ASP A   287                                                      
REMARK 465     LYS A   288                                                      
REMARK 465     LEU A   289                                                      
REMARK 465     ALA A   290                                                      
REMARK 465     ALA A   291                                                      
REMARK 465     ALA A   292                                                      
REMARK 465     LEU A   293                                                      
REMARK 465     GLU A   294                                                      
REMARK 465     HIS A   295                                                      
REMARK 465     HIS A   296                                                      
REMARK 465     HIS A   297                                                      
REMARK 465     HIS A   298                                                      
REMARK 465     HIS A   299                                                      
REMARK 465     HIS A   300                                                      
REMARK 465     MET B     1                                                      
REMARK 465     ALA B     2                                                      
REMARK 465     SER B     3                                                      
REMARK 465     GLN B     4                                                      
REMARK 465     LEU B     5                                                      
REMARK 465     ASP B     6                                                      
REMARK 465     SER B     7                                                      
REMARK 465     GLY B     8                                                      
REMARK 465     THR B     9                                                      
REMARK 465     PRO B    10                                                      
REMARK 465     ALA B    11                                                      
REMARK 465     ARG B    12                                                      
REMARK 465     GLU B    13                                                      
REMARK 465     ALA B    14                                                      
REMARK 465     ASN B   282                                                      
REMARK 465     SER B   283                                                      
REMARK 465     SER B   284                                                      
REMARK 465     SER B   285                                                      
REMARK 465     VAL B   286                                                      
REMARK 465     ASP B   287                                                      
REMARK 465     LYS B   288                                                      
REMARK 465     LEU B   289                                                      
REMARK 465     ALA B   290                                                      
REMARK 465     ALA B   291                                                      
REMARK 465     ALA B   292                                                      
REMARK 465     LEU B   293                                                      
REMARK 465     GLU B   294                                                      
REMARK 465     HIS B   295                                                      
REMARK 465     HIS B   296                                                      
REMARK 465     HIS B   297                                                      
REMARK 465     HIS B   298                                                      
REMARK 465     HIS B   299                                                      
REMARK 465     HIS B   300                                                      
REMARK 465     MET C     1                                                      
REMARK 465     ALA C     2                                                      
REMARK 465     SER C     3                                                      
REMARK 465     GLN C     4                                                      
REMARK 465     LEU C     5                                                      
REMARK 465     ASP C     6                                                      
REMARK 465     SER C     7                                                      
REMARK 465     GLY C     8                                                      
REMARK 465     THR C     9                                                      
REMARK 465     PRO C    10                                                      
REMARK 465     ALA C    11                                                      
REMARK 465     ARG C    12                                                      
REMARK 465     GLU C    13                                                      
REMARK 465     ALA C    14                                                      
REMARK 465     ASN C   282                                                      
REMARK 465     SER C   283                                                      
REMARK 465     SER C   284                                                      
REMARK 465     SER C   285                                                      
REMARK 465     VAL C   286                                                      
REMARK 465     ASP C   287                                                      
REMARK 465     LYS C   288                                                      
REMARK 465     LEU C   289                                                      
REMARK 465     ALA C   290                                                      
REMARK 465     ALA C   291                                                      
REMARK 465     ALA C   292                                                      
REMARK 465     LEU C   293                                                      
REMARK 465     GLU C   294                                                      
REMARK 465     HIS C   295                                                      
REMARK 465     HIS C   296                                                      
REMARK 465     HIS C   297                                                      
REMARK 465     HIS C   298                                                      
REMARK 465     HIS C   299                                                      
REMARK 465     HIS C   300                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),F6.3)                  
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: ENGH AND HUBER, 1991                                
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    MET A 147   CE    MET A 147   SD    -0.043                        
REMARK 500    MET B 116   CE    MET B 116   SD     0.049                        
REMARK 500    MET B 234   CE    MET B 234   SD     0.046                        
REMARK 500    MET C 262   CE    MET C 262   SD    -0.061                        
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: ENGH AND HUBER, 1991                                
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    GLY A 109   N   -  CA  -  C   ANGL. DEV. =  8.5 DEGREES           
REMARK 500    ARG A 193   N   -  CA  -  C   ANGL. DEV. =  8.9 DEGREES           
REMARK 500    PHE B  44   N   -  CA  -  C   ANGL. DEV. =  8.6 DEGREES           
REMARK 500    ALA B  78   N   -  CA  -  C   ANGL. DEV. =  8.9 DEGREES           
REMARK 500    GLU B 108   N   -  CA  -  C   ANGL. DEV. =  7.8 DEGREES           
REMARK 500    MET B 116   N   -  CA  -  C   ANGL. DEV. =  8.5 DEGREES           
REMARK 500    MET B 179   N   -  CA  -  C   ANGL. DEV. =  7.5 DEGREES           
REMARK 500    ASP B 200   N   -  CA  -  C   ANGL. DEV. =  9.8 DEGREES           
REMARK 500    THR B 252   N   -  CA  -  C   ANGL. DEV. =  8.7 DEGREES           
REMARK 500    ALA B 254   N   -  CA  -  C   ANGL. DEV. =  8.5 DEGREES           
REMARK 500    PHE B 260   N   -  CA  -  C   ANGL. DEV. = 10.2 DEGREES           
REMARK 500    ALA C 254   N   -  CA  -  C   ANGL. DEV. =  8.4 DEGREES           
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  M RES CSSEQI        PSI       PHI                                   
REMARK 500    SER A 142     -106.55     58.39                                   
REMARK 500    LYS A 243      156.92     60.52                                   
REMARK 500    LYS B 243      128.21     62.97                                   
REMARK 500    MET B 262      -95.55     33.14                                   
REMARK 500    SER C 142     -106.49     51.30                                   
REMARK 500    LYS C 243      126.32     62.65                                   
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525 THE FOLLOWING SOLVENT MOLECULES LIE FARTHER THAN EXPECTED            
REMARK 525 FROM THE PROTEIN OR NUCLEIC ACID MOLECULE AND MAY BE                 
REMARK 525 ASSOCIATED WITH A SYMMETRY RELATED MOLECULE (M=MODEL                 
REMARK 525 NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE          
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH     3        DISTANCE =  7.64 ANGSTROMS                       
REMARK 525    HOH     5        DISTANCE =  6.82 ANGSTROMS                       
REMARK 525    HOH    11        DISTANCE = 18.09 ANGSTROMS                       
REMARK 525    HOH    12        DISTANCE =  6.52 ANGSTROMS                       
REMARK 525    HOH    18        DISTANCE =  8.17 ANGSTROMS                       
REMARK 525    HOH    22        DISTANCE =  8.91 ANGSTROMS                       
REMARK 525    HOH    23        DISTANCE =  6.35 ANGSTROMS                       
REMARK 525    HOH    24        DISTANCE =  5.60 ANGSTROMS                       
REMARK 525    HOH    29        DISTANCE =  6.45 ANGSTROMS                       
REMARK 525    HOH    32        DISTANCE = 10.31 ANGSTROMS                       
REMARK 525    HOH    34        DISTANCE =  8.90 ANGSTROMS                       
REMARK 525    HOH    35        DISTANCE =  5.42 ANGSTROMS                       
REMARK 525    HOH    44        DISTANCE = 10.50 ANGSTROMS                       
REMARK 525    HOH    46        DISTANCE = 11.50 ANGSTROMS                       
REMARK 525    HOH    47        DISTANCE = 12.51 ANGSTROMS                       
REMARK 525    HOH    51        DISTANCE =  5.19 ANGSTROMS                       
REMARK 525    HOH    59        DISTANCE =  8.72 ANGSTROMS                       
REMARK 525    HOH    66        DISTANCE = 12.75 ANGSTROMS                       
REMARK 525    HOH    67        DISTANCE =  7.29 ANGSTROMS                       
REMARK 525    HOH    77        DISTANCE = 11.43 ANGSTROMS                       
REMARK 525    HOH    82        DISTANCE =  7.16 ANGSTROMS                       
REMARK 525    HOH    83        DISTANCE =  6.59 ANGSTROMS                       
REMARK 525    HOH    85        DISTANCE = 10.14 ANGSTROMS                       
REMARK 525    HOH    86        DISTANCE = 13.06 ANGSTROMS                       
REMARK 525    HOH    90        DISTANCE = 12.40 ANGSTROMS                       
REMARK 525    HOH    94        DISTANCE =  9.88 ANGSTROMS                       
REMARK 525    HOH   101        DISTANCE =  8.54 ANGSTROMS                       
REMARK 525    HOH   112        DISTANCE = 11.07 ANGSTROMS                       
REMARK 525    HOH   115        DISTANCE = 10.93 ANGSTROMS                       
REMARK 525    HOH   116        DISTANCE =  7.94 ANGSTROMS                       
REMARK 525    HOH   120        DISTANCE =  5.02 ANGSTROMS                       
REMARK 525    HOH   125        DISTANCE =  6.68 ANGSTROMS                       
REMARK 525    HOH   129        DISTANCE =  7.83 ANGSTROMS                       
REMARK 525    HOH   136        DISTANCE =  9.73 ANGSTROMS                       
REMARK 525    HOH   137        DISTANCE =  5.51 ANGSTROMS                       
REMARK 525    HOH   138        DISTANCE =  5.03 ANGSTROMS                       
REMARK 525    HOH   141        DISTANCE =  8.66 ANGSTROMS                       
REMARK 525    HOH   146        DISTANCE =  5.21 ANGSTROMS                       
REMARK 525    HOH   150        DISTANCE = 14.28 ANGSTROMS                       
REMARK 525    HOH   151        DISTANCE =  6.25 ANGSTROMS                       
REMARK 525    HOH   153        DISTANCE =  9.34 ANGSTROMS                       
REMARK 525    HOH   157        DISTANCE = 12.20 ANGSTROMS                       
REMARK 525    HOH   159        DISTANCE =  6.26 ANGSTROMS                       
REMARK 525    HOH   167        DISTANCE = 13.13 ANGSTROMS                       
REMARK 525    HOH   172        DISTANCE = 12.17 ANGSTROMS                       
REMARK 525    HOH   174        DISTANCE = 13.52 ANGSTROMS                       
REMARK 525    HOH   181        DISTANCE =  6.84 ANGSTROMS                       
REMARK 525    HOH   184        DISTANCE =  6.93 ANGSTROMS                       
REMARK 525    HOH   187        DISTANCE =  5.69 ANGSTROMS                       
REMARK 525    HOH   191        DISTANCE = 10.78 ANGSTROMS                       
REMARK 525    HOH   193        DISTANCE =  6.11 ANGSTROMS                       
REMARK 525    HOH   198        DISTANCE =  5.29 ANGSTROMS                       
REMARK 525    HOH   200        DISTANCE =  7.86 ANGSTROMS                       
REMARK 525    HOH   203        DISTANCE =  6.40 ANGSTROMS                       
REMARK 525    HOH   204        DISTANCE = 11.74 ANGSTROMS                       
REMARK 525    HOH   205        DISTANCE =  5.02 ANGSTROMS                       
REMARK 525    HOH   207        DISTANCE =  9.11 ANGSTROMS                       
REMARK 525    HOH   208        DISTANCE =  5.68 ANGSTROMS                       
REMARK 525    HOH   209        DISTANCE = 13.02 ANGSTROMS                       
REMARK 525    HOH   214        DISTANCE =  7.11 ANGSTROMS                       
REMARK 525    HOH   215        DISTANCE =  7.79 ANGSTROMS                       
REMARK 525    HOH   218        DISTANCE = 11.61 ANGSTROMS                       
REMARK 525    HOH   225        DISTANCE =  7.61 ANGSTROMS                       
REMARK 525    HOH   226        DISTANCE =  9.82 ANGSTROMS                       
REMARK 525    HOH   230        DISTANCE = 10.05 ANGSTROMS                       
REMARK 525    HOH   239        DISTANCE = 14.25 ANGSTROMS                       
REMARK 525    HOH   241        DISTANCE = 11.39 ANGSTROMS                       
REMARK 525    HOH   245        DISTANCE = 14.13 ANGSTROMS                       
REMARK 525    HOH   247        DISTANCE = 10.77 ANGSTROMS                       
REMARK 525    HOH   256        DISTANCE =  9.10 ANGSTROMS                       
REMARK 525    HOH   262        DISTANCE =  9.60 ANGSTROMS                       
REMARK 525    HOH   265        DISTANCE = 11.56 ANGSTROMS                       
REMARK 525    HOH   267        DISTANCE =  7.62 ANGSTROMS                       
REMARK 525    HOH   268        DISTANCE =  9.17 ANGSTROMS                       
REMARK 525    HOH   269        DISTANCE =  8.28 ANGSTROMS                       
REMARK 525    HOH   270        DISTANCE =  8.83 ANGSTROMS                       
REMARK 525    HOH   278        DISTANCE = 15.13 ANGSTROMS                       
REMARK 525    HOH   280        DISTANCE = 10.88 ANGSTROMS                       
REMARK 525    HOH   284        DISTANCE =  5.05 ANGSTROMS                       
REMARK 525    HOH   286        DISTANCE =  6.42 ANGSTROMS                       
REMARK 525    HOH   295        DISTANCE =  9.45 ANGSTROMS                       
REMARK 525    HOH   296        DISTANCE =  6.67 ANGSTROMS                       
REMARK 525    HOH   299        DISTANCE = 20.14 ANGSTROMS                       
REMARK 525    HOH   300        DISTANCE =  7.36 ANGSTROMS                       
REMARK 525    HOH   302        DISTANCE =  7.59 ANGSTROMS                       
REMARK 525    HOH   303        DISTANCE = 11.44 ANGSTROMS                       
REMARK 525    HOH   309        DISTANCE =  5.32 ANGSTROMS                       
REMARK 525    HOH   310        DISTANCE = 14.90 ANGSTROMS                       
REMARK 525    HOH   311        DISTANCE =  9.74 ANGSTROMS                       
REMARK 525    HOH   317        DISTANCE =  8.62 ANGSTROMS                       
REMARK 525    HOH   329        DISTANCE = 12.70 ANGSTROMS                       
REMARK 525    HOH   331        DISTANCE = 12.81 ANGSTROMS                       
REMARK 525    HOH   337        DISTANCE = 10.97 ANGSTROMS                       
REMARK 525    HOH   339        DISTANCE =  8.54 ANGSTROMS                       
REMARK 525    HOH   341        DISTANCE = 19.82 ANGSTROMS                       
REMARK 525    HOH   344        DISTANCE =  5.27 ANGSTROMS                       
REMARK 525    HOH   347        DISTANCE = 16.99 ANGSTROMS                       
REMARK 525    HOH   354        DISTANCE = 15.67 ANGSTROMS                       
REMARK 525    HOH   363        DISTANCE = 10.34 ANGSTROMS                       
REMARK 525    HOH   364        DISTANCE =  7.07 ANGSTROMS                       
REMARK 525    HOH   367        DISTANCE =  5.95 ANGSTROMS                       
REMARK 525    HOH   368        DISTANCE = 13.78 ANGSTROMS                       
REMARK 525    HOH   373        DISTANCE = 15.45 ANGSTROMS                       
REMARK 525    HOH   376        DISTANCE = 10.05 ANGSTROMS                       
REMARK 525    HOH   377        DISTANCE = 13.20 ANGSTROMS                       
REMARK 525    HOH   379        DISTANCE = 10.54 ANGSTROMS                       
REMARK 525    HOH   383        DISTANCE = 17.34 ANGSTROMS                       
REMARK 525    HOH   393        DISTANCE =  6.38 ANGSTROMS                       
REMARK 525    HOH   395        DISTANCE = 11.10 ANGSTROMS                       
REMARK 525    HOH   398        DISTANCE =  5.00 ANGSTROMS                       
REMARK 525    HOH   401        DISTANCE = 11.01 ANGSTROMS                       
REMARK 525    HOH   405        DISTANCE =  5.77 ANGSTROMS                       
REMARK 525    HOH   406        DISTANCE = 11.47 ANGSTROMS                       
REMARK 525    HOH   408        DISTANCE = 12.49 ANGSTROMS                       
REMARK 525    HOH   410        DISTANCE = 22.08 ANGSTROMS                       
REMARK 525    HOH   415        DISTANCE = 12.62 ANGSTROMS                       
REMARK 525    HOH   417        DISTANCE =  9.01 ANGSTROMS                       
REMARK 525    HOH   420        DISTANCE = 11.55 ANGSTROMS                       
REMARK 525    HOH   423        DISTANCE =  5.04 ANGSTROMS                       
REMARK 525    HOH   425        DISTANCE =  5.94 ANGSTROMS                       
REMARK 525    HOH   428        DISTANCE =  6.38 ANGSTROMS                       
REMARK 525    HOH   437        DISTANCE =  5.05 ANGSTROMS                       
REMARK 525    HOH   438        DISTANCE =  9.28 ANGSTROMS                       
REMARK 525    HOH   441        DISTANCE =  5.95 ANGSTROMS                       
REMARK 525    HOH   443        DISTANCE = 11.45 ANGSTROMS                       
REMARK 525    HOH   445        DISTANCE =  7.14 ANGSTROMS                       
REMARK 525    HOH   450        DISTANCE = 13.93 ANGSTROMS                       
REMARK 525    HOH   452        DISTANCE = 13.38 ANGSTROMS                       
REMARK 525    HOH   455        DISTANCE =  7.36 ANGSTROMS                       
REMARK 525    HOH   456        DISTANCE = 12.06 ANGSTROMS                       
REMARK 525    HOH   460        DISTANCE =  5.79 ANGSTROMS                       
REMARK 525    HOH   463        DISTANCE = 10.46 ANGSTROMS                       
REMARK 525    HOH   464        DISTANCE = 13.54 ANGSTROMS                       
REMARK 525    HOH   465        DISTANCE =  8.87 ANGSTROMS                       
REMARK 525    HOH   466        DISTANCE =  7.96 ANGSTROMS                       
REMARK 525    HOH   469        DISTANCE =  7.65 ANGSTROMS                       
REMARK 525    HOH   473        DISTANCE =  6.68 ANGSTROMS                       
REMARK 525    HOH   474        DISTANCE =  5.40 ANGSTROMS                       
REMARK 525    HOH   476        DISTANCE = 12.38 ANGSTROMS                       
REMARK 525    HOH   479        DISTANCE =  7.89 ANGSTROMS                       
REMARK 525    HOH   481        DISTANCE = 10.11 ANGSTROMS                       
REMARK 525    HOH   483        DISTANCE = 12.18 ANGSTROMS                       
REMARK 525    HOH   484        DISTANCE =  6.12 ANGSTROMS                       
REMARK 525    HOH   486        DISTANCE = 13.58 ANGSTROMS                       
REMARK 525    HOH   487        DISTANCE = 13.36 ANGSTROMS                       
REMARK 525    HOH   488        DISTANCE =  8.27 ANGSTROMS                       
REMARK 525    HOH   489        DISTANCE = 11.32 ANGSTROMS                       
REMARK 525    HOH   490        DISTANCE = 10.15 ANGSTROMS                       
REMARK 525    HOH   491        DISTANCE = 13.04 ANGSTROMS                       
REMARK 525    HOH   495        DISTANCE =  5.46 ANGSTROMS                       
REMARK 525    HOH   496        DISTANCE =  7.29 ANGSTROMS                       
REMARK 525    HOH   497        DISTANCE = 13.13 ANGSTROMS                       
REMARK 525    HOH   502        DISTANCE =  8.95 ANGSTROMS                       
REMARK 525    HOH   511        DISTANCE =  6.07 ANGSTROMS                       
REMARK 525    HOH   512        DISTANCE = 13.00 ANGSTROMS                       
REMARK 525    HOH   513        DISTANCE = 16.53 ANGSTROMS                       
REMARK 525    HOH   518        DISTANCE =  6.06 ANGSTROMS                       
REMARK 525    HOH   522        DISTANCE = 12.71 ANGSTROMS                       
REMARK 525    HOH   523        DISTANCE = 10.04 ANGSTROMS                       
REMARK 525    HOH   524        DISTANCE = 13.32 ANGSTROMS                       
REMARK 525    HOH   527        DISTANCE = 12.94 ANGSTROMS                       
REMARK 525    HOH   528        DISTANCE =  9.25 ANGSTROMS                       
REMARK 525    HOH   531        DISTANCE =  5.34 ANGSTROMS                       
REMARK 525    HOH   534        DISTANCE = 10.12 ANGSTROMS                       
REMARK 525    HOH   536        DISTANCE =  5.05 ANGSTROMS                       
REMARK 525    HOH   538        DISTANCE =  7.51 ANGSTROMS                       
REMARK 525    HOH   539        DISTANCE = 10.18 ANGSTROMS                       
REMARK 525    HOH   541        DISTANCE =  8.43 ANGSTROMS                       
REMARK 525    HOH   542        DISTANCE = 12.12 ANGSTROMS                       
REMARK 525    HOH   543        DISTANCE =  8.87 ANGSTROMS                       
REMARK 525    HOH   544        DISTANCE =  6.26 ANGSTROMS                       
REMARK 525    HOH   545        DISTANCE =  9.96 ANGSTROMS                       
REMARK 525    HOH   546        DISTANCE = 12.76 ANGSTROMS                       
REMARK 525    HOH   554        DISTANCE =  6.93 ANGSTROMS                       
REMARK 525    HOH   555        DISTANCE =  5.81 ANGSTROMS                       
REMARK 525    HOH   556        DISTANCE =  5.57 ANGSTROMS                       
REMARK 525    HOH   557        DISTANCE =  8.26 ANGSTROMS                       
REMARK 525    HOH   558        DISTANCE = 10.64 ANGSTROMS                       
REMARK 525    HOH   559        DISTANCE =  6.56 ANGSTROMS                       
REMARK 525    HOH   560        DISTANCE =  8.81 ANGSTROMS                       
REMARK 525    HOH   561        DISTANCE = 17.62 ANGSTROMS                       
REMARK 525    HOH   562        DISTANCE = 10.37 ANGSTROMS                       
REMARK 525    HOH   565        DISTANCE = 10.66 ANGSTROMS                       
REMARK 525    HOH   569        DISTANCE =  5.23 ANGSTROMS                       
REMARK 525    HOH   571        DISTANCE =  5.93 ANGSTROMS                       
REMARK 525    HOH   576        DISTANCE = 12.38 ANGSTROMS                       
REMARK 525    HOH   580        DISTANCE =  8.61 ANGSTROMS                       
REMARK 525    HOH   581        DISTANCE = 11.42 ANGSTROMS                       
REMARK 525    HOH   582        DISTANCE =  8.50 ANGSTROMS                       
REMARK 525    HOH   583        DISTANCE = 12.94 ANGSTROMS                       
REMARK 525    HOH   586        DISTANCE = 10.12 ANGSTROMS                       
REMARK 525    HOH   587        DISTANCE =  7.39 ANGSTROMS                       
REMARK 525    HOH   589        DISTANCE = 10.22 ANGSTROMS                       
REMARK 525    HOH   591        DISTANCE =  5.08 ANGSTROMS                       
REMARK 525    HOH   593        DISTANCE =  8.66 ANGSTROMS                       
REMARK 525    HOH   595        DISTANCE = 17.22 ANGSTROMS                       
REMARK 525    HOH   597        DISTANCE = 11.42 ANGSTROMS                       
REMARK 525    HOH   599        DISTANCE =  6.67 ANGSTROMS                       
REMARK 525    HOH   601        DISTANCE =  5.41 ANGSTROMS                       
REMARK 525    HOH   604        DISTANCE = 16.81 ANGSTROMS                       
REMARK 525    HOH   605        DISTANCE = 11.32 ANGSTROMS                       
REMARK 525    HOH   607        DISTANCE = 11.94 ANGSTROMS                       
REMARK 525    HOH   610        DISTANCE = 11.08 ANGSTROMS                       
REMARK 525    HOH   612        DISTANCE = 11.69 ANGSTROMS                       
REMARK 525    HOH   617        DISTANCE =  7.18 ANGSTROMS                       
REMARK 525    HOH   620        DISTANCE = 14.84 ANGSTROMS                       
REMARK 525    HOH   624        DISTANCE = 10.05 ANGSTROMS                       
REMARK 525    HOH   629        DISTANCE = 15.80 ANGSTROMS                       
REMARK 525    HOH   632        DISTANCE = 14.92 ANGSTROMS                       
REMARK 525    HOH   634        DISTANCE =  5.25 ANGSTROMS                       
REMARK 525    HOH   635        DISTANCE =  6.68 ANGSTROMS                       
REMARK 525    HOH   641        DISTANCE = 12.33 ANGSTROMS                       
REMARK 525    HOH   642        DISTANCE =  7.24 ANGSTROMS                       
REMARK 525    HOH   644        DISTANCE = 15.11 ANGSTROMS                       
REMARK 525    HOH   649        DISTANCE =  7.25 ANGSTROMS                       
REMARK 525    HOH   651        DISTANCE =  7.57 ANGSTROMS                       
REMARK 525    HOH   654        DISTANCE =  9.22 ANGSTROMS                       
REMARK 525    HOH   655        DISTANCE = 14.20 ANGSTROMS                       
REMARK 525    HOH   658        DISTANCE =  8.76 ANGSTROMS                       
REMARK 525    HOH   662        DISTANCE =  6.75 ANGSTROMS                       
REMARK 525    HOH   664        DISTANCE = 14.09 ANGSTROMS                       
REMARK 525    HOH   667        DISTANCE = 14.07 ANGSTROMS                       
REMARK 525    HOH   674        DISTANCE = 12.63 ANGSTROMS                       
REMARK 525    HOH   678        DISTANCE = 10.29 ANGSTROMS                       
REMARK 525    HOH   680        DISTANCE =  7.27 ANGSTROMS                       
REMARK 525    HOH   682        DISTANCE =  5.30 ANGSTROMS                       
REMARK 525    HOH   685        DISTANCE =  8.94 ANGSTROMS                       
REMARK 525    HOH   691        DISTANCE = 11.04 ANGSTROMS                       
REMARK 525    HOH   692        DISTANCE =  8.65 ANGSTROMS                       
REMARK 525    HOH   694        DISTANCE =  5.80 ANGSTROMS                       
REMARK 525    HOH   701        DISTANCE = 14.64 ANGSTROMS                       
REMARK 525    HOH   707        DISTANCE = 13.19 ANGSTROMS                       
REMARK 525    HOH   708        DISTANCE = 12.17 ANGSTROMS                       
REMARK 525    HOH   721        DISTANCE =  7.80 ANGSTROMS                       
REMARK 525    HOH   727        DISTANCE = 12.89 ANGSTROMS                       
REMARK 525    HOH   729        DISTANCE = 12.65 ANGSTROMS                       
REMARK 525    HOH   734        DISTANCE = 14.30 ANGSTROMS                       
REMARK 525    HOH   740        DISTANCE =  5.74 ANGSTROMS                       
REMARK 525    HOH   743        DISTANCE = 10.91 ANGSTROMS                       
REMARK 525    HOH   748        DISTANCE = 12.21 ANGSTROMS                       
REMARK 525    HOH   754        DISTANCE =  6.41 ANGSTROMS                       
REMARK 525    HOH   760        DISTANCE =  5.52 ANGSTROMS                       
REMARK 525    HOH   773        DISTANCE = 11.18 ANGSTROMS                       
DBREF  1KEZ A    4   283  SWS    Q03133   ERY3_SACER    2893   3172             
DBREF  1KEZ B    4   283  SWS    Q03133   ERY3_SACER    2893   3172             
DBREF  1KEZ C    4   283  SWS    Q03133   ERY3_SACER    2893   3172             
SEQADV 1KEZ MET A    1       Q03133              CLONING ARTIFACT               
SEQADV 1KEZ ALA A    2       Q03133              CLONING ARTIFACT               
SEQADV 1KEZ SER A    3       Q03133              CLONING ARTIFACT               
SEQADV 1KEZ SER A  284       Q03133              HIS TAG                        
SEQADV 1KEZ SER A  285       Q03133              HIS TAG                        
SEQADV 1KEZ VAL A  286       Q03133              HIS TAG                        
SEQADV 1KEZ ASP A  287       Q03133              HIS TAG                        
SEQADV 1KEZ LYS A  288       Q03133              HIS TAG                        
SEQADV 1KEZ LEU A  289       Q03133              HIS TAG                        
SEQADV 1KEZ ALA A  290       Q03133              HIS TAG                        
SEQADV 1KEZ ALA A  291       Q03133              HIS TAG                        
SEQADV 1KEZ ALA A  292       Q03133              HIS TAG                        
SEQADV 1KEZ LEU A  293       Q03133              HIS TAG                        
SEQADV 1KEZ GLU A  294       Q03133              HIS TAG                        
SEQADV 1KEZ HIS A  295       Q03133              HIS TAG                        
SEQADV 1KEZ HIS A  296       Q03133              HIS TAG                        
SEQADV 1KEZ HIS A  297       Q03133              HIS TAG                        
SEQADV 1KEZ HIS A  298       Q03133              HIS TAG                        
SEQADV 1KEZ HIS A  299       Q03133              HIS TAG                        
SEQADV 1KEZ HIS A  300       Q03133              HIS TAG                        
SEQADV 1KEZ MET B    1       Q03133              CLONING ARTIFACT               
SEQADV 1KEZ ALA B    2       Q03133              CLONING ARTIFACT               
SEQADV 1KEZ SER B    3       Q03133              CLONING ARTIFACT               
SEQADV 1KEZ SER B  284       Q03133              HIS TAG                        
SEQADV 1KEZ SER B  285       Q03133              HIS TAG                        
SEQADV 1KEZ VAL B  286       Q03133              HIS TAG                        
SEQADV 1KEZ ASP B  287       Q03133              HIS TAG                        
SEQADV 1KEZ LYS B  288       Q03133              HIS TAG                        
SEQADV 1KEZ LEU B  289       Q03133              HIS TAG                        
SEQADV 1KEZ ALA B  290       Q03133              HIS TAG                        
SEQADV 1KEZ ALA B  291       Q03133              HIS TAG                        
SEQADV 1KEZ ALA B  292       Q03133              HIS TAG                        
SEQADV 1KEZ LEU B  293       Q03133              HIS TAG                        
SEQADV 1KEZ GLU B  294       Q03133              HIS TAG                        
SEQADV 1KEZ HIS B  295       Q03133              HIS TAG                        
SEQADV 1KEZ HIS B  296       Q03133              HIS TAG                        
SEQADV 1KEZ HIS B  297       Q03133              HIS TAG                        
SEQADV 1KEZ HIS B  298       Q03133              HIS TAG                        
SEQADV 1KEZ HIS B  299       Q03133              HIS TAG                        
SEQADV 1KEZ HIS B  300       Q03133              HIS TAG                        
SEQADV 1KEZ MET C    1       Q03133              CLONING ARTIFACT               
SEQADV 1KEZ ALA C    2       Q03133              CLONING ARTIFACT               
SEQADV 1KEZ SER C    3       Q03133              CLONING ARTIFACT               
SEQADV 1KEZ SER C  284       Q03133              HIS TAG                        
SEQADV 1KEZ SER C  285       Q03133              HIS TAG                        
SEQADV 1KEZ VAL C  286       Q03133              HIS TAG                        
SEQADV 1KEZ ASP C  287       Q03133              HIS TAG                        
SEQADV 1KEZ LYS C  288       Q03133              HIS TAG                        
SEQADV 1KEZ LEU C  289       Q03133              HIS TAG                        
SEQADV 1KEZ ALA C  290       Q03133              HIS TAG                        
SEQADV 1KEZ ALA C  291       Q03133              HIS TAG                        
SEQADV 1KEZ ALA C  292       Q03133              HIS TAG                        
SEQADV 1KEZ LEU C  293       Q03133              HIS TAG                        
SEQADV 1KEZ GLU C  294       Q03133              HIS TAG                        
SEQADV 1KEZ HIS C  295       Q03133              HIS TAG                        
SEQADV 1KEZ HIS C  296       Q03133              HIS TAG                        
SEQADV 1KEZ HIS C  297       Q03133              HIS TAG                        
SEQADV 1KEZ HIS C  298       Q03133              HIS TAG                        
SEQADV 1KEZ HIS C  299       Q03133              HIS TAG                        
SEQADV 1KEZ HIS C  300       Q03133              HIS TAG                        
SEQRES   1 A  300  MET ALA SER GLN LEU ASP SER GLY THR PRO ALA ARG GLU          
SEQRES   2 A  300  ALA SER SER ALA LEU ARG ASP GLY TYR ARG GLN ALA GLY          
SEQRES   3 A  300  VAL SER GLY ARG VAL ARG SER TYR LEU ASP LEU LEU ALA          
SEQRES   4 A  300  GLY LEU SER ASP PHE ARG GLU HIS PHE ASP GLY SER ASP          
SEQRES   5 A  300  GLY PHE SER LEU ASP LEU VAL ASP MET ALA ASP GLY PRO          
SEQRES   6 A  300  GLY GLU VAL THR VAL ILE CYS CYS ALA GLY THR ALA ALA          
SEQRES   7 A  300  ILE SER GLY PRO HIS GLU PHE THR ARG LEU ALA GLY ALA          
SEQRES   8 A  300  LEU ARG GLY ILE ALA PRO VAL ARG ALA VAL PRO GLN PRO          
SEQRES   9 A  300  GLY TYR GLU GLU GLY GLU PRO LEU PRO SER SER MET ALA          
SEQRES  10 A  300  ALA VAL ALA ALA VAL GLN ALA ASP ALA VAL ILE ARG THR          
SEQRES  11 A  300  GLN GLY ASP LYS PRO PHE VAL VAL ALA GLY HIS SER ALA          
SEQRES  12 A  300  GLY ALA LEU MET ALA TYR ALA LEU ALA THR GLU LEU LEU          
SEQRES  13 A  300  ASP ARG GLY HIS PRO PRO ARG GLY VAL VAL LEU ILE ASP          
SEQRES  14 A  300  VAL TYR PRO PRO GLY HIS GLN ASP ALA MET ASN ALA TRP          
SEQRES  15 A  300  LEU GLU GLU LEU THR ALA THR LEU PHE ASP ARG GLU THR          
SEQRES  16 A  300  VAL ARG MET ASP ASP THR ARG LEU THR ALA LEU GLY ALA          
SEQRES  17 A  300  TYR ASP ARG LEU THR GLY GLN TRP ARG PRO ARG GLU THR          
SEQRES  18 A  300  GLY LEU PRO THR LEU LEU VAL SER ALA GLY GLU PRO MET          
SEQRES  19 A  300  GLY PRO TRP PRO ASP ASP SER TRP LYS PRO THR TRP PRO          
SEQRES  20 A  300  PHE GLU HIS ASP THR VAL ALA VAL PRO GLY ASP HIS PHE          
SEQRES  21 A  300  THR MET VAL GLN GLU HIS ALA ASP ALA ILE ALA ARG HIS          
SEQRES  22 A  300  ILE ASP ALA TRP LEU GLY GLY GLY ASN SER SER SER VAL          
SEQRES  23 A  300  ASP LYS LEU ALA ALA ALA LEU GLU HIS HIS HIS HIS HIS          
SEQRES  24 A  300  HIS                                                          
SEQRES   1 B  300  MET ALA SER GLN LEU ASP SER GLY THR PRO ALA ARG GLU          
SEQRES   2 B  300  ALA SER SER ALA LEU ARG ASP GLY TYR ARG GLN ALA GLY          
SEQRES   3 B  300  VAL SER GLY ARG VAL ARG SER TYR LEU ASP LEU LEU ALA          
SEQRES   4 B  300  GLY LEU SER ASP PHE ARG GLU HIS PHE ASP GLY SER ASP          
SEQRES   5 B  300  GLY PHE SER LEU ASP LEU VAL ASP MET ALA ASP GLY PRO          
SEQRES   6 B  300  GLY GLU VAL THR VAL ILE CYS CYS ALA GLY THR ALA ALA          
SEQRES   7 B  300  ILE SER GLY PRO HIS GLU PHE THR ARG LEU ALA GLY ALA          
SEQRES   8 B  300  LEU ARG GLY ILE ALA PRO VAL ARG ALA VAL PRO GLN PRO          
SEQRES   9 B  300  GLY TYR GLU GLU GLY GLU PRO LEU PRO SER SER MET ALA          
SEQRES  10 B  300  ALA VAL ALA ALA VAL GLN ALA ASP ALA VAL ILE ARG THR          
SEQRES  11 B  300  GLN GLY ASP LYS PRO PHE VAL VAL ALA GLY HIS SER ALA          
SEQRES  12 B  300  GLY ALA LEU MET ALA TYR ALA LEU ALA THR GLU LEU LEU          
SEQRES  13 B  300  ASP ARG GLY HIS PRO PRO ARG GLY VAL VAL LEU ILE ASP          
SEQRES  14 B  300  VAL TYR PRO PRO GLY HIS GLN ASP ALA MET ASN ALA TRP          
SEQRES  15 B  300  LEU GLU GLU LEU THR ALA THR LEU PHE ASP ARG GLU THR          
SEQRES  16 B  300  VAL ARG MET ASP ASP THR ARG LEU THR ALA LEU GLY ALA          
SEQRES  17 B  300  TYR ASP ARG LEU THR GLY GLN TRP ARG PRO ARG GLU THR          
SEQRES  18 B  300  GLY LEU PRO THR LEU LEU VAL SER ALA GLY GLU PRO MET          
SEQRES  19 B  300  GLY PRO TRP PRO ASP ASP SER TRP LYS PRO THR TRP PRO          
SEQRES  20 B  300  PHE GLU HIS ASP THR VAL ALA VAL PRO GLY ASP HIS PHE          
SEQRES  21 B  300  THR MET VAL GLN GLU HIS ALA ASP ALA ILE ALA ARG HIS          
SEQRES  22 B  300  ILE ASP ALA TRP LEU GLY GLY GLY ASN SER SER SER VAL          
SEQRES  23 B  300  ASP LYS LEU ALA ALA ALA LEU GLU HIS HIS HIS HIS HIS          
SEQRES  24 B  300  HIS                                                          
SEQRES   1 C  300  MET ALA SER GLN LEU ASP SER GLY THR PRO ALA ARG GLU          
SEQRES   2 C  300  ALA SER SER ALA LEU ARG ASP GLY TYR ARG GLN ALA GLY          
SEQRES   3 C  300  VAL SER GLY ARG VAL ARG SER TYR LEU ASP LEU LEU ALA          
SEQRES   4 C  300  GLY LEU SER ASP PHE ARG GLU HIS PHE ASP GLY SER ASP          
SEQRES   5 C  300  GLY PHE SER LEU ASP LEU VAL ASP MET ALA ASP GLY PRO          
SEQRES   6 C  300  GLY GLU VAL THR VAL ILE CYS CYS ALA GLY THR ALA ALA          
SEQRES   7 C  300  ILE SER GLY PRO HIS GLU PHE THR ARG LEU ALA GLY ALA          
SEQRES   8 C  300  LEU ARG GLY ILE ALA PRO VAL ARG ALA VAL PRO GLN PRO          
SEQRES   9 C  300  GLY TYR GLU GLU GLY GLU PRO LEU PRO SER SER MET ALA          
SEQRES  10 C  300  ALA VAL ALA ALA VAL GLN ALA ASP ALA VAL ILE ARG THR          
SEQRES  11 C  300  GLN GLY ASP LYS PRO PHE VAL VAL ALA GLY HIS SER ALA          
SEQRES  12 C  300  GLY ALA LEU MET ALA TYR ALA LEU ALA THR GLU LEU LEU          
SEQRES  13 C  300  ASP ARG GLY HIS PRO PRO ARG GLY VAL VAL LEU ILE ASP          
SEQRES  14 C  300  VAL TYR PRO PRO GLY HIS GLN ASP ALA MET ASN ALA TRP          
SEQRES  15 C  300  LEU GLU GLU LEU THR ALA THR LEU PHE ASP ARG GLU THR          
SEQRES  16 C  300  VAL ARG MET ASP ASP THR ARG LEU THR ALA LEU GLY ALA          
SEQRES  17 C  300  TYR ASP ARG LEU THR GLY GLN TRP ARG PRO ARG GLU THR          
SEQRES  18 C  300  GLY LEU PRO THR LEU LEU VAL SER ALA GLY GLU PRO MET          
SEQRES  19 C  300  GLY PRO TRP PRO ASP ASP SER TRP LYS PRO THR TRP PRO          
SEQRES  20 C  300  PHE GLU HIS ASP THR VAL ALA VAL PRO GLY ASP HIS PHE          
SEQRES  21 C  300  THR MET VAL GLN GLU HIS ALA ASP ALA ILE ALA ARG HIS          
SEQRES  22 C  300  ILE ASP ALA TRP LEU GLY GLY GLY ASN SER SER SER VAL          
SEQRES  23 C  300  ASP LYS LEU ALA ALA ALA LEU GLU HIS HIS HIS HIS HIS          
SEQRES  24 C  300  HIS                                                          
FORMUL   4  HOH   *393(H2 O1)                                                   
HELIX    1   1 SER A   16  VAL A   27  1                                  12    
HELIX    2   2 VAL A   31  ASP A   57  1                                  27    
HELIX    3   3 GLY A   81  GLU A   84  5                                   4    
HELIX    4   4 PHE A   85  LEU A   92  1                                   8    
HELIX    5   5 SER A  115  GLY A  132  1                                  18    
HELIX    6   6 SER A  142  ASP A  157  1                                  16    
HELIX    7   7 GLN A  176  LEU A  190  1                                  15    
HELIX    8   8 ASP A  199  TRP A  216  1                                  18    
HELIX    9   9 THR A  261  HIS A  266  1                                   6    
HELIX   10  10 HIS A  266  GLY A  279  1                                  14    
HELIX   11  11 SER B   16  VAL B   27  1                                  12    
HELIX   12  12 VAL B   31  ASP B   57  1                                  27    
HELIX   13  13 GLY B   81  GLU B   84  5                                   4    
HELIX   14  14 PHE B   85  LEU B   92  1                                   8    
HELIX   15  15 SER B  115  GLY B  132  1                                  18    
HELIX   16  16 SER B  142  ASP B  157  1                                  16    
HELIX   17  17 GLN B  176  LEU B  190  1                                  15    
HELIX   18  18 ASP B  199  TRP B  216  1                                  18    
HELIX   19  19 THR B  261  HIS B  266  1                                   6    
HELIX   20  20 HIS B  266  GLY B  279  1                                  14    
HELIX   21  21 SER C   16  VAL C   27  1                                  12    
HELIX   22  22 VAL C   31  ASP C   57  1                                  27    
HELIX   23  23 GLY C   81  GLU C   84  5                                   4    
HELIX   24  24 PHE C   85  LEU C   92  1                                   8    
HELIX   25  25 SER C  115  GLN C  131  1                                  17    
HELIX   26  26 SER C  142  ASP C  157  1                                  16    
HELIX   27  27 GLN C  176  THR C  189  1                                  14    
HELIX   28  28 ASP C  199  TRP C  216  1                                  18    
HELIX   29  29 THR C  261  HIS C  266  1                                   6    
HELIX   30  30 HIS C  266  LEU C  278  1                                  13    
SHEET    1   A 2 HIS A  47  PHE A  48  0                                        
SHEET    2   A 2 LEU A 112  PRO A 113  1  O  LEU A 112   N  PHE A  48           
SHEET    1   B 7 VAL A  59  ALA A  62  0                                        
SHEET    2   B 7 VAL A  98  VAL A 101 -1  O  VAL A  98   N  ALA A  62           
SHEET    3   B 7 THR A  69  CYS A  73  1  N  CYS A  72   O  VAL A 101           
SHEET    4   B 7 PHE A 136  HIS A 141  1  O  ALA A 139   N  CYS A  73           
SHEET    5   B 7 GLY A 164  ILE A 168  1  O  ILE A 168   N  GLY A 140           
SHEET    6   B 7 THR A 225  GLU A 232  1  O  LEU A 226   N  LEU A 167           
SHEET    7   B 7 ASP A 251  ASP A 258  1  O  ASP A 251   N  LEU A 227           
SHEET    1   C 2 HIS B  47  PHE B  48  0                                        
SHEET    2   C 2 LEU B 112  PRO B 113  1  O  LEU B 112   N  PHE B  48           
SHEET    1   D 7 VAL B  59  ALA B  62  0                                        
SHEET    2   D 7 VAL B  98  VAL B 101 -1  O  VAL B  98   N  ALA B  62           
SHEET    3   D 7 THR B  69  CYS B  73  1  N  CYS B  72   O  VAL B 101           
SHEET    4   D 7 PHE B 136  HIS B 141  1  O  VAL B 137   N  ILE B  71           
SHEET    5   D 7 VAL B 165  ILE B 168  1  O  VAL B 166   N  GLY B 140           
SHEET    6   D 7 THR B 225  GLU B 232  1  O  LEU B 226   N  VAL B 165           
SHEET    7   D 7 ASP B 251  ASP B 258  1  O  ASP B 251   N  LEU B 227           
SHEET    1   E 2 HIS C  47  PHE C  48  0                                        
SHEET    2   E 2 LEU C 112  PRO C 113  1  O  LEU C 112   N  PHE C  48           
SHEET    1   F 7 VAL C  59  ALA C  62  0                                        
SHEET    2   F 7 VAL C  98  VAL C 101 -1  O  ALA C 100   N  VAL C  59           
SHEET    3   F 7 THR C  69  CYS C  73  1  N  CYS C  72   O  ARG C  99           
SHEET    4   F 7 PHE C 136  HIS C 141  1  O  VAL C 137   N  ILE C  71           
SHEET    5   F 7 VAL C 165  ILE C 168  1  O  ILE C 168   N  GLY C 140           
SHEET    6   F 7 THR C 225  ALA C 230  1  O  LEU C 226   N  LEU C 167           
SHEET    7   F 7 ASP C 251  VAL C 255  1  O  VAL C 253   N  SER C 229           
CRYST1  130.500  130.500  208.500  90.00  90.00 120.00 P 31 2 1     18          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.007663  0.004424  0.000000        0.00000                         
SCALE2      0.000000  0.008848  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.004796        0.00000                         
END                                                                             

Send your questions or comments to :
Mail to: Nicolas Lenfant, Thierry Hotelier, Yves Bourne, Pascale Marchot and Arnaud Chatonnet.
Please cite: Lenfant 2013 Nucleic.Acids.Res. or Marchot Chatonnet 2012 Prot.Pept Lett.
For technical information about these pages see:
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