Tree Display

AceDB Schema

XML Display

Feedback

LongText Report for: 3CN7-pdb

Name Class
3CN7-pdb
HEADER    HYDROLASE                               25-MAR-08   3CN7              
TITLE     CRYSTAL STRUCTURE ANALYSIS OF THE CARBOXYLESTERASE PA3859             
TITLE    2 FROM PSEUDOMONAS AERUGINOSA PAO1- MONOCLINIC CRYSTAL FORM            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CARBOXYLESTERASE;                                          
COMPND   3 CHAIN: A, B, C, D;                                                   
COMPND   4 EC: 3.1.1.1;                                                         
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA;                         
SOURCE   3 ORGANISM_TAXID: 287;                                                 
SOURCE   4 STRAIN: PAO1;                                                        
SOURCE   5 GENE: PA3859;                                                        
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: M15 (PREP4);                               
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PQE-31                                    
KEYWDS    ALPHA/BETA HYDROLASE FOLD SUPER-FAMILY                                
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.PESARESI,D.LAMBA                                                    
REVDAT   1   10-MAR-09 3CN7    0                                                
JRNL        AUTH   A.PESARESI,D.LAMBA                                           
JRNL        TITL   CRYSTAL STRUCTURE ANALYSIS OF THE CARBOXYLESTERASE           
JRNL        TITL 2 PA3859 FROM PSEUDOMONAS AERUGINOSA PAO1                      
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   A.PESARESI,G.DEVESCOVI,D.LAMBA,V.VENTURI,G.DEGRASSI          
REMARK   1  TITL   ISOLATION, CHARACTERIZATION, AND HETEROLOGOUS                
REMARK   1  TITL 2 EXPRESSION OF A CARBOXYLESTERASE OF PSEUDOMONAS              
REMARK   1  TITL 3 AERUGINOSA PAO1                                              
REMARK   1  REF    CURR.MICROBIOL.               V.  50   102 2005              
REMARK   1  REFN                   ISSN 0343-8651                               
REMARK   1  PMID   15717224                                                     
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   A.PESARESI,D.LAMBA                                           
REMARK   1  TITL   CRYSTALLIZATION, X-RAY DIFFRACTION ANALYSIS AND              
REMARK   1  TITL 2 PHASING OF CARBOXYLESTERASE PA3859 FROM                      
REMARK   1  TITL 3 PSEUDOMONAS AERUGINOSA                                       
REMARK   1  REF    BIOCHEM.BIOPHYS.ACTA          V.1752   197 2005              
REMARK   1  REF  2 PROTEINS & PROTEOMICS                                        
REMARK   1  REFN                   ISSN 1570-9639                               
REMARK   1  PMID   16120484                                                     
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.99 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.2                                              
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 : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.99                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 23.82                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 550394.570                     
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 97.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 18803                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.204                           
REMARK   3   FREE R VALUE                     : 0.274                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 9.800                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1849                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.006                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.99                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 3.18                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 94.10                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 2708                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2910                       
REMARK   3   BIN FREE R VALUE                    : 0.3690                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 9.50                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 285                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.022                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 6584                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 22                                      
REMARK   3   SOLVENT ATOMS            : 94                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 56.80                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 32.00                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -6.79000                                             
REMARK   3    B22 (A**2) : 1.44000                                              
REMARK   3    B33 (A**2) : 5.35000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : -2.14000                                             
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.31                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.42                            
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) : 0.45                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.65                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.011                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.50                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 23.30                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.96                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : OVERALL ANISOTROPIC                       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 5.806 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 8.173 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 8.495 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 10.838; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.35                                                 
REMARK   3   BSOL        : 21.77                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : RESTRAIN                                                
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  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : DNA-RNA_REP.PARAM                              
REMARK   3  PARAMETER FILE  3  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  4  : ION.PARAM                                      
REMARK   3  PARAMETER FILE  5  : MES.PAR                                        
REMARK   3  PARAMETER FILE  6  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : DNA-RNA.TOP                                    
REMARK   3  TOPOLOGY FILE  3   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  4   : ION.TOP                                        
REMARK   3  TOPOLOGY FILE  5   : MES.TOP                                        
REMARK   3  TOPOLOGY FILE  6   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 3CN7 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-MAR-08.                  
REMARK 100 THE RCSB ID CODE IS RCSB046978.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 31-JUL-02                          
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ELETTRA                            
REMARK 200  BEAMLINE                       : 5.2R                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.200                              
REMARK 200  MONOCHROMATOR                  : DOUBLE CRYSTAL (SI111)             
REMARK 200  OPTICS                         : THREE-SEGMENT PT-COATED            
REMARK 200                                   TOROIDAL MIRRORS                   
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MAR CCD 165 MM                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 18803                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.980                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 24.300                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.3                               
REMARK 200  DATA REDUNDANCY                : 2.900                              
REMARK 200  R MERGE                    (I) : 0.16000                            
REMARK 200  R SYM                      (I) : 0.13000                            
REMARK 200   FOR THE DATA SET  : 3.9000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.98                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 3.00                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.80                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.44000                            
REMARK 200  R SYM FOR SHELL            (I) : 0.36000                            
REMARK 200   FOR SHELL         : 1.700                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: PDB ENTRY 1AUO, CHAIN A                              
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 48.51                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.39                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.200 M AMS, 0.100 M MES, 30% W/V        
REMARK 280  PEGMME-5000, LONG NEEDLES GREW WITHIN 3 DAYS, PH 6.5, VAPOR         
REMARK 280  DIFFUSION, HANGING DROP, TEMPERATURE 293K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y+1/2,-Z                                             
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       25.27400            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2, 3, 4                                              
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 3                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 4                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: D                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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   -10                                                      
REMARK 465     ARG A    -9                                                      
REMARK 465     GLY A    -8                                                      
REMARK 465     SER A    -7                                                      
REMARK 465     HIS A    -6                                                      
REMARK 465     HIS A    -5                                                      
REMARK 465     HIS A    -4                                                      
REMARK 465     HIS A    -3                                                      
REMARK 465     HIS A    -2                                                      
REMARK 465     HIS A    -1                                                      
REMARK 465     GLY A     0                                                      
REMARK 465     SER A     1                                                      
REMARK 465     MET B   -10                                                      
REMARK 465     ARG B    -9                                                      
REMARK 465     GLY B    -8                                                      
REMARK 465     SER B    -7                                                      
REMARK 465     HIS B    -6                                                      
REMARK 465     HIS B    -5                                                      
REMARK 465     HIS B    -4                                                      
REMARK 465     HIS B    -3                                                      
REMARK 465     HIS B    -2                                                      
REMARK 465     HIS B    -1                                                      
REMARK 465     GLY B     0                                                      
REMARK 465     SER B     1                                                      
REMARK 465     MET C   -10                                                      
REMARK 465     ARG C    -9                                                      
REMARK 465     GLY C    -8                                                      
REMARK 465     SER C    -7                                                      
REMARK 465     HIS C    -6                                                      
REMARK 465     HIS C    -5                                                      
REMARK 465     HIS C    -4                                                      
REMARK 465     HIS C    -3                                                      
REMARK 465     HIS C    -2                                                      
REMARK 465     HIS C    -1                                                      
REMARK 465     GLY C     0                                                      
REMARK 465     SER C     1                                                      
REMARK 465     MET D   -10                                                      
REMARK 465     ARG D    -9                                                      
REMARK 465     GLY D    -8                                                      
REMARK 465     SER D    -7                                                      
REMARK 465     HIS D    -6                                                      
REMARK 465     HIS D    -5                                                      
REMARK 465     HIS D    -4                                                      
REMARK 465     HIS D    -3                                                      
REMARK 465     HIS D    -2                                                      
REMARK 465     HIS D    -1                                                      
REMARK 465     GLY D     0                                                      
REMARK 465     SER D     1                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ASN A  58       54.64   -116.74                                   
REMARK 500    ALA A  71      140.67   -177.18                                   
REMARK 500    ALA A  77       47.87    -54.70                                   
REMARK 500    LYS A 100        8.74    -68.52                                   
REMARK 500    GLU A 105       -8.06    -56.57                                   
REMARK 500    SER A 113     -119.67     44.78                                   
REMARK 500    ARG A 125      -42.87   -132.08                                   
REMARK 500    THR A 139     -158.49   -130.73                                   
REMARK 500    PRO A 142      -15.61    -48.76                                   
REMARK 500    ALA A 148       59.80   -148.14                                   
REMARK 500    HIS A 197       81.47    -61.91                                   
REMARK 500    ASP B  13       12.29   -140.38                                   
REMARK 500    ASN B  58       55.13   -114.72                                   
REMARK 500    ALA B  71      140.96   -177.72                                   
REMARK 500    PRO B  74     -156.27    -79.09                                   
REMARK 500    ALA B  77       54.75    -56.61                                   
REMARK 500    LYS B 100       11.78    -69.13                                   
REMARK 500    GLU B 105       -7.10    -55.42                                   
REMARK 500    SER B 113     -116.62     42.79                                   
REMARK 500    ARG B 126      -60.41   -101.04                                   
REMARK 500    THR B 139     -158.45   -134.55                                   
REMARK 500    ALA B 148       59.97   -149.90                                   
REMARK 500    VAL B 168      -34.43   -133.34                                   
REMARK 500    HIS B 197       84.88    -66.49                                   
REMARK 500    ASN C  58       57.46   -117.18                                   
REMARK 500    ALA C  71      139.56   -178.18                                   
REMARK 500    PRO C  74     -160.61    -79.74                                   
REMARK 500    ALA C  77       48.70    -55.35                                   
REMARK 500    LYS C 100        6.69    -68.25                                   
REMARK 500    ALA C 104      -70.65    -45.34                                   
REMARK 500    GLU C 105       -9.19    -53.26                                   
REMARK 500    SER C 113     -118.28     46.88                                   
REMARK 500    ARG C 126      -61.46    -97.58                                   
REMARK 500    VAL C 168      -36.98   -134.12                                   
REMARK 500    HIS C 197       85.11    -62.65                                   
REMARK 500    ASP D  13       10.07   -141.85                                   
REMARK 500    ASN D  58       51.49   -115.29                                   
REMARK 500    ALA D  71      141.36   -179.34                                   
REMARK 500    ALA D  77       49.40    -56.79                                   
REMARK 500    LYS D 100        9.43    -69.73                                   
REMARK 500    GLU D 105       -7.48    -53.14                                   
REMARK 500    SER D 113     -122.82     45.10                                   
REMARK 500    PRO D 142      -16.46    -47.47                                   
REMARK 500    ALA D 148       57.43   -149.81                                   
REMARK 500    VAL D 168      -35.56   -130.37                                   
REMARK 500    HIS D 197       80.82    -59.28                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 610                                                                      
REMARK 610 MISSING HETEROATOM                                                   
REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 610 I=INSERTION CODE):                                                   
REMARK 610   M RES C SSEQI                                                      
REMARK 610     MES B  216                                                       
REMARK 610     MES C  216                                                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MES B 216                 
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MES C 216                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1AUO   RELATED DB: PDB                                   
REMARK 900 CARBOXYLESTERASE FROM PSEUDOMONAS FLUORESCENS                        
REMARK 900 RELATED ID: 1AUR   RELATED DB: PDB                                   
REMARK 900 PMSF-INHIBITED CARBOXYLESTERASE FROM PSEUDOMONAS FLUORESCENS         
REMARK 900 RELATED ID: 1FJ2   RELATED DB: PDB                                   
REMARK 900 HUMAN ACYL PROTEIN THIOESTERASE 1                                    
REMARK 900 RELATED ID: 3CN9   RELATED DB: PDB                                   
REMARK 900 CARBOXYLESTERASE PA3859 FROM PSEUDOMONAS AERUGINOSA PAO1             
REMARK 900 ORTHORHOMBIC CRYSTAL FORM                                            
DBREF  3CN7 A    2   215  UNP    Q9HXE7   Q9HXE7_PSEAE     2    215             
DBREF  3CN7 B    2   215  UNP    Q9HXE7   Q9HXE7_PSEAE     2    215             
DBREF  3CN7 C    2   215  UNP    Q9HXE7   Q9HXE7_PSEAE     2    215             
DBREF  3CN7 D    2   215  UNP    Q9HXE7   Q9HXE7_PSEAE     2    215             
SEQADV 3CN7 MET A  -10  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 ARG A   -9  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 GLY A   -8  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 SER A   -7  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS A   -6  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS A   -5  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS A   -4  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS A   -3  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS A   -2  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS A   -1  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 GLY A    0  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 SER A    1  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 MET B  -10  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 ARG B   -9  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 GLY B   -8  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 SER B   -7  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS B   -6  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS B   -5  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS B   -4  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS B   -3  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS B   -2  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS B   -1  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 GLY B    0  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 SER B    1  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 MET C  -10  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 ARG C   -9  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 GLY C   -8  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 SER C   -7  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS C   -6  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS C   -5  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS C   -4  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS C   -3  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS C   -2  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS C   -1  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 GLY C    0  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 SER C    1  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 MET D  -10  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 ARG D   -9  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 GLY D   -8  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 SER D   -7  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS D   -6  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS D   -5  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS D   -4  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS D   -3  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS D   -2  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 HIS D   -1  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 GLY D    0  UNP  Q9HXE7              EXPRESSION TAG                 
SEQADV 3CN7 SER D    1  UNP  Q9HXE7              EXPRESSION TAG                 
SEQRES   1 A  226  MET ARG GLY SER HIS HIS HIS HIS HIS HIS GLY SER SER          
SEQRES   2 A  226  GLU PRO LEU ILE LEU ASP ALA PRO ASN ALA ASP ALA CYS          
SEQRES   3 A  226  ILE ILE TRP LEU HIS GLY LEU GLY ALA ASP ARG THR ASP          
SEQRES   4 A  226  PHE LYS PRO VAL ALA GLU ALA LEU GLN MET VAL LEU PRO          
SEQRES   5 A  226  SER THR ARG PHE ILE LEU PRO GLN ALA PRO SER GLN ALA          
SEQRES   6 A  226  VAL THR VAL ASN GLY GLY TRP VAL MET PRO SER TRP TYR          
SEQRES   7 A  226  ASP ILE LEU ALA PHE SER PRO ALA ARG ALA ILE ASP GLU          
SEQRES   8 A  226  ASP GLN LEU ASN ALA SER ALA ASP GLN VAL ILE ALA LEU          
SEQRES   9 A  226  ILE ASP GLU GLN ARG ALA LYS GLY ILE ALA ALA GLU ARG          
SEQRES  10 A  226  ILE ILE LEU ALA GLY PHE SER GLN GLY GLY ALA VAL VAL          
SEQRES  11 A  226  LEU HIS THR ALA PHE ARG ARG TYR ALA GLN PRO LEU GLY          
SEQRES  12 A  226  GLY VAL LEU ALA LEU SER THR TYR ALA PRO THR PHE ASP          
SEQRES  13 A  226  ASP LEU ALA LEU ASP GLU ARG HIS LYS ARG ILE PRO VAL          
SEQRES  14 A  226  LEU HIS LEU HIS GLY SER GLN ASP ASP VAL VAL ASP PRO          
SEQRES  15 A  226  ALA LEU GLY ARG ALA ALA HIS ASP ALA LEU GLN ALA GLN          
SEQRES  16 A  226  GLY VAL GLU VAL GLY TRP HIS ASP TYR PRO MET GLY HIS          
SEQRES  17 A  226  GLU VAL SER LEU GLU GLU ILE HIS ASP ILE GLY ALA TRP          
SEQRES  18 A  226  LEU ARG LYS ARG LEU                                          
SEQRES   1 B  226  MET ARG GLY SER HIS HIS HIS HIS HIS HIS GLY SER SER          
SEQRES   2 B  226  GLU PRO LEU ILE LEU ASP ALA PRO ASN ALA ASP ALA CYS          
SEQRES   3 B  226  ILE ILE TRP LEU HIS GLY LEU GLY ALA ASP ARG THR ASP          
SEQRES   4 B  226  PHE LYS PRO VAL ALA GLU ALA LEU GLN MET VAL LEU PRO          
SEQRES   5 B  226  SER THR ARG PHE ILE LEU PRO GLN ALA PRO SER GLN ALA          
SEQRES   6 B  226  VAL THR VAL ASN GLY GLY TRP VAL MET PRO SER TRP TYR          
SEQRES   7 B  226  ASP ILE LEU ALA PHE SER PRO ALA ARG ALA ILE ASP GLU          
SEQRES   8 B  226  ASP GLN LEU ASN ALA SER ALA ASP GLN VAL ILE ALA LEU          
SEQRES   9 B  226  ILE ASP GLU GLN ARG ALA LYS GLY ILE ALA ALA GLU ARG          
SEQRES  10 B  226  ILE ILE LEU ALA GLY PHE SER GLN GLY GLY ALA VAL VAL          
SEQRES  11 B  226  LEU HIS THR ALA PHE ARG ARG TYR ALA GLN PRO LEU GLY          
SEQRES  12 B  226  GLY VAL LEU ALA LEU SER THR TYR ALA PRO THR PHE ASP          
SEQRES  13 B  226  ASP LEU ALA LEU ASP GLU ARG HIS LYS ARG ILE PRO VAL          
SEQRES  14 B  226  LEU HIS LEU HIS GLY SER GLN ASP ASP VAL VAL ASP PRO          
SEQRES  15 B  226  ALA LEU GLY ARG ALA ALA HIS ASP ALA LEU GLN ALA GLN          
SEQRES  16 B  226  GLY VAL GLU VAL GLY TRP HIS ASP TYR PRO MET GLY HIS          
SEQRES  17 B  226  GLU VAL SER LEU GLU GLU ILE HIS ASP ILE GLY ALA TRP          
SEQRES  18 B  226  LEU ARG LYS ARG LEU                                          
SEQRES   1 C  226  MET ARG GLY SER HIS HIS HIS HIS HIS HIS GLY SER SER          
SEQRES   2 C  226  GLU PRO LEU ILE LEU ASP ALA PRO ASN ALA ASP ALA CYS          
SEQRES   3 C  226  ILE ILE TRP LEU HIS GLY LEU GLY ALA ASP ARG THR ASP          
SEQRES   4 C  226  PHE LYS PRO VAL ALA GLU ALA LEU GLN MET VAL LEU PRO          
SEQRES   5 C  226  SER THR ARG PHE ILE LEU PRO GLN ALA PRO SER GLN ALA          
SEQRES   6 C  226  VAL THR VAL ASN GLY GLY TRP VAL MET PRO SER TRP TYR          
SEQRES   7 C  226  ASP ILE LEU ALA PHE SER PRO ALA ARG ALA ILE ASP GLU          
SEQRES   8 C  226  ASP GLN LEU ASN ALA SER ALA ASP GLN VAL ILE ALA LEU          
SEQRES   9 C  226  ILE ASP GLU GLN ARG ALA LYS GLY ILE ALA ALA GLU ARG          
SEQRES  10 C  226  ILE ILE LEU ALA GLY PHE SER GLN GLY GLY ALA VAL VAL          
SEQRES  11 C  226  LEU HIS THR ALA PHE ARG ARG TYR ALA GLN PRO LEU GLY          
SEQRES  12 C  226  GLY VAL LEU ALA LEU SER THR TYR ALA PRO THR PHE ASP          
SEQRES  13 C  226  ASP LEU ALA LEU ASP GLU ARG HIS LYS ARG ILE PRO VAL          
SEQRES  14 C  226  LEU HIS LEU HIS GLY SER GLN ASP ASP VAL VAL ASP PRO          
SEQRES  15 C  226  ALA LEU GLY ARG ALA ALA HIS ASP ALA LEU GLN ALA GLN          
SEQRES  16 C  226  GLY VAL GLU VAL GLY TRP HIS ASP TYR PRO MET GLY HIS          
SEQRES  17 C  226  GLU VAL SER LEU GLU GLU ILE HIS ASP ILE GLY ALA TRP          
SEQRES  18 C  226  LEU ARG LYS ARG LEU                                          
SEQRES   1 D  226  MET ARG GLY SER HIS HIS HIS HIS HIS HIS GLY SER SER          
SEQRES   2 D  226  GLU PRO LEU ILE LEU ASP ALA PRO ASN ALA ASP ALA CYS          
SEQRES   3 D  226  ILE ILE TRP LEU HIS GLY LEU GLY ALA ASP ARG THR ASP          
SEQRES   4 D  226  PHE LYS PRO VAL ALA GLU ALA LEU GLN MET VAL LEU PRO          
SEQRES   5 D  226  SER THR ARG PHE ILE LEU PRO GLN ALA PRO SER GLN ALA          
SEQRES   6 D  226  VAL THR VAL ASN GLY GLY TRP VAL MET PRO SER TRP TYR          
SEQRES   7 D  226  ASP ILE LEU ALA PHE SER PRO ALA ARG ALA ILE ASP GLU          
SEQRES   8 D  226  ASP GLN LEU ASN ALA SER ALA ASP GLN VAL ILE ALA LEU          
SEQRES   9 D  226  ILE ASP GLU GLN ARG ALA LYS GLY ILE ALA ALA GLU ARG          
SEQRES  10 D  226  ILE ILE LEU ALA GLY PHE SER GLN GLY GLY ALA VAL VAL          
SEQRES  11 D  226  LEU HIS THR ALA PHE ARG ARG TYR ALA GLN PRO LEU GLY          
SEQRES  12 D  226  GLY VAL LEU ALA LEU SER THR TYR ALA PRO THR PHE ASP          
SEQRES  13 D  226  ASP LEU ALA LEU ASP GLU ARG HIS LYS ARG ILE PRO VAL          
SEQRES  14 D  226  LEU HIS LEU HIS GLY SER GLN ASP ASP VAL VAL ASP PRO          
SEQRES  15 D  226  ALA LEU GLY ARG ALA ALA HIS ASP ALA LEU GLN ALA GLN          
SEQRES  16 D  226  GLY VAL GLU VAL GLY TRP HIS ASP TYR PRO MET GLY HIS          
SEQRES  17 D  226  GLU VAL SER LEU GLU GLU ILE HIS ASP ILE GLY ALA TRP          
SEQRES  18 D  226  LEU ARG LYS ARG LEU                                          
HET    MES  B 216      11                                                       
HET    MES  C 216      11                                                       
HETNAM     MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID                             
FORMUL   5  MES    2(C6 H13 N O4 S)                                             
FORMUL   7  HOH   *94(H2 O)                                                     
HELIX    1   1 ASP A   25  ASP A   28  5                                   4    
HELIX    2   2 PHE A   29  LEU A   40  1                                  12    
HELIX    3   3 THR A   56  GLY A   59  5                                   4    
HELIX    4   4 ASP A   79  LYS A  100  1                                  22    
HELIX    5   5 ALA A  103  GLU A  105  5                                   3    
HELIX    6   6 SER A  113  ARG A  125  1                                  13    
HELIX    7   7 ARG A  152  ILE A  156  5                                   5    
HELIX    8   8 ASP A  170  ALA A  183  1                                  14    
HELIX    9   9 SER A  200  LEU A  215  1                                  16    
HELIX   10  10 ASP B   25  ASP B   28  5                                   4    
HELIX   11  11 PHE B   29  LEU B   40  1                                  12    
HELIX   12  12 THR B   56  GLY B   59  5                                   4    
HELIX   13  13 ASP B   79  LYS B  100  1                                  22    
HELIX   14  14 ALA B  103  GLU B  105  5                                   3    
HELIX   15  15 SER B  113  ARG B  125  1                                  13    
HELIX   16  16 ASP B  170  ALA B  183  1                                  14    
HELIX   17  17 SER B  200  LEU B  215  1                                  16    
HELIX   18  18 ASP C   25  ASP C   28  5                                   4    
HELIX   19  19 PHE C   29  LEU C   40  1                                  12    
HELIX   20  20 THR C   56  GLY C   59  5                                   4    
HELIX   21  21 ASP C   79  LYS C  100  1                                  22    
HELIX   22  22 ALA C  103  GLU C  105  5                                   3    
HELIX   23  23 SER C  113  ARG C  125  1                                  13    
HELIX   24  24 ARG C  152  ILE C  156  5                                   5    
HELIX   25  25 ASP C  170  ALA C  183  1                                  14    
HELIX   26  26 SER C  200  LEU C  215  1                                  16    
HELIX   27  27 ASP D   25  ASP D   28  5                                   4    
HELIX   28  28 PHE D   29  LEU D   40  1                                  12    
HELIX   29  29 THR D   56  GLY D   59  5                                   4    
HELIX   30  30 ASP D   79  LYS D  100  1                                  22    
HELIX   31  31 ALA D  103  GLU D  105  5                                   3    
HELIX   32  32 SER D  113  ARG D  125  1                                  13    
HELIX   33  33 ARG D  152  ILE D  156  5                                   5    
HELIX   34  34 ASP D  170  GLN D  184  1                                  15    
HELIX   35  35 SER D  200  LEU D  215  1                                  16    
SHEET    1   A 7 LEU A   5  LEU A   7  0                                        
SHEET    2   A 7 THR A  43  LEU A  47 -1  O  PHE A  45   N  LEU A   7           
SHEET    3   A 7 ALA A  14  LEU A  19  1  N  ILE A  16   O  ILE A  46           
SHEET    4   A 7 ILE A 107  PHE A 112  1  O  ALA A 110   N  LEU A  19           
SHEET    5   A 7 GLY A 133  LEU A 137  1  O  LEU A 137   N  GLY A 111           
SHEET    6   A 7 VAL A 158  GLY A 163  1  O  LEU A 159   N  ALA A 136           
SHEET    7   A 7 VAL A 188  TYR A 193  1  O  GLY A 189   N  HIS A 160           
SHEET    1   B 2 SER A  52  ALA A  54  0                                        
SHEET    2   B 2 VAL A  62  PRO A  64 -1  O  MET A  63   N  GLN A  53           
SHEET    1   C 7 LEU B   5  LEU B   7  0                                        
SHEET    2   C 7 THR B  43  LEU B  47 -1  O  PHE B  45   N  LEU B   7           
SHEET    3   C 7 ALA B  14  LEU B  19  1  N  ALA B  14   O  ARG B  44           
SHEET    4   C 7 ILE B 107  PHE B 112  1  O  ALA B 110   N  ILE B  17           
SHEET    5   C 7 GLY B 133  LEU B 137  1  O  LEU B 137   N  GLY B 111           
SHEET    6   C 7 VAL B 158  GLY B 163  1  O  LEU B 159   N  ALA B 136           
SHEET    7   C 7 VAL B 188  TYR B 193  1  O  GLY B 189   N  HIS B 160           
SHEET    1   D 2 SER B  52  ALA B  54  0                                        
SHEET    2   D 2 VAL B  62  PRO B  64 -1  O  MET B  63   N  GLN B  53           
SHEET    1   E 7 LEU C   5  LEU C   7  0                                        
SHEET    2   E 7 THR C  43  LEU C  47 -1  O  PHE C  45   N  LEU C   7           
SHEET    3   E 7 ALA C  14  LEU C  19  1  N  ALA C  14   O  ARG C  44           
SHEET    4   E 7 ILE C 107  PHE C 112  1  O  ALA C 110   N  ILE C  17           
SHEET    5   E 7 GLY C 133  LEU C 137  1  O  LEU C 137   N  GLY C 111           
SHEET    6   E 7 VAL C 158  GLY C 163  1  O  LEU C 161   N  ALA C 136           
SHEET    7   E 7 VAL C 188  TYR C 193  1  O  GLY C 189   N  HIS C 160           
SHEET    1   F 2 SER C  52  ALA C  54  0                                        
SHEET    2   F 2 VAL C  62  PRO C  64 -1  O  MET C  63   N  GLN C  53           
SHEET    1   G 7 LEU D   5  LEU D   7  0                                        
SHEET    2   G 7 THR D  43  LEU D  47 -1  O  PHE D  45   N  LEU D   7           
SHEET    3   G 7 ALA D  14  LEU D  19  1  N  ALA D  14   O  ARG D  44           
SHEET    4   G 7 ILE D 107  PHE D 112  1  O  ALA D 110   N  ILE D  17           
SHEET    5   G 7 GLY D 133  LEU D 137  1  O  LEU D 137   N  GLY D 111           
SHEET    6   G 7 VAL D 158  GLY D 163  1  O  LEU D 161   N  ALA D 136           
SHEET    7   G 7 VAL D 188  TYR D 193  1  O  GLY D 189   N  HIS D 160           
SHEET    1   H 2 SER D  52  ALA D  54  0                                        
SHEET    2   H 2 VAL D  62  PRO D  64 -1  O  MET D  63   N  GLN D  53           
LINK         OG  SER B 113                 S   MES B 216     1555   1555  1.42  
LINK         OG  SER C 113                 S   MES C 216     1555   1555  1.42  
CISPEP   1 SER A   73    PRO A   74          0        -0.09                     
CISPEP   2 SER B   73    PRO B   74          0        -0.06                     
CISPEP   3 SER C   73    PRO C   74          0         0.00                     
CISPEP   4 SER D   73    PRO D   74          0         0.08                     
SITE     1 AC1  9 GLY B  21  LEU B  22  ILE B  69  SER B 113                    
SITE     2 AC1  9 GLN B 114  TYR B 140  VAL B 168  HIS B 197                    
SITE     3 AC1  9 HOH B 237                                                     
SITE     1 AC2 11 GLY C  21  LEU C  22  TYR C  67  ILE C  69                    
SITE     2 AC2 11 PHE C 112  SER C 113  GLN C 114  TYR C 140                    
SITE     3 AC2 11 HIS C 197  HOH C 223  HOH C 239                               
CRYST1   65.649   50.548  142.548  90.00  92.94  90.00 P 1 21 1      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      0.015233  0.000000  0.000782        0.00000                         
SCALE2      0.000000  0.019783  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007024        0.00000                         
TER    1647      LEU A 215                                                      
TER    3294      LEU B 215                                                      
TER    4941      LEU C 215                                                      
TER    6588      LEU D 215                                                      
MASTER      404    0    2   35   36    0    6    6 6700    4   24   72          
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:
ESTHER Home Page and ACEDB Home Page
AcePerl Lincoln Stein Home Page
webmaster

Acknowledgements and disclaimer