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Database: PDB
Entry: 2QC3
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Original site: 2QC3 
HEADER    TRANSFERASE                             19-JUN-07   2QC3              
TITLE     CRYSTAL STRUCTURE OF MCAT FROM MYCOBACTERIUM TUBERCULOSIS             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MALONYL COA-ACYL CARRIER PROTEIN TRANSACYLASE;             
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: MCT;                                                        
COMPND   5 EC: 2.3.1.39;                                                        
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS;                     
SOURCE   3 ORGANISM_TAXID: 83332;                                               
SOURCE   4 STRAIN: H37RV;                                                       
SOURCE   5 GENE: FABD;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET28A                                    
KEYWDS    MALONYL-COA:ACP TRANSACYLASE; CRYSTAL STRUCTURE; NUCLEOPHILIC ATTACK; 
KEYWDS   2 FATTY ACIDS BIOSYNTHESIS; MYCOBACTERIUM TUBERCULOSIS, TRANSFERASE    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Z.LI,Y.HUANG,J.GE,M.BARTLAM,H.WANG,Z.RAO                              
REVDAT   4   13-JUL-11 2QC3    1       VERSN                                    
REVDAT   3   17-NOV-09 2QC3    1       TITLE                                    
REVDAT   2   24-FEB-09 2QC3    1       VERSN                                    
REVDAT   1   28-AUG-07 2QC3    0                                                
JRNL        AUTH   Z.LI,Y.HUANG,J.GE,H.FAN,X.ZHOU,S.LI,M.BARTLAM,H.WANG,Z.RAO   
JRNL        TITL   THE CRYSTAL STRUCTURE OF MCAT FROM MYCOBACTERIUM             
JRNL        TITL 2 TUBERCULOSIS REVEALS THREE NEW CATALYTIC MODELS.             
JRNL        REF    J.MOL.BIOL.                   V. 371  1075 2007              
JRNL        REFN                   ISSN 0022-2836                               
JRNL        PMID   17604051                                                     
JRNL        DOI    10.1016/J.JMB.2007.06.004                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.30 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.1                                              
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 : NULL                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.30                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 50.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 97.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 15224                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.198                           
REMARK   3   FREE R VALUE                     : 0.238                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 741                             
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) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
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            : 2160                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 4                                       
REMARK   3   SOLVENT ATOMS            : 321                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.62800                                              
REMARK   3    B22 (A**2) : -8.69800                                             
REMARK   3    B33 (A**2) : 8.07000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : -2.86200                                             
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.005                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.16                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
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 2QC3 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-JUN-07.                  
REMARK 100 THE RCSB ID CODE IS RCSB043411.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU MICROMAX-007                
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : NULL                               
REMARK 200  DETECTOR MANUFACTURER          : NULL                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 19684                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.300                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY                : 3.400                              
REMARK 200  R MERGE                    (I) : 0.08100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 11.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.30                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.38                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.50                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.45500                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 5.600                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: CNS                                                   
REMARK 200 STARTING MODEL: PDB ENTRY 1NM2                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 43.38                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.17                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 30% PEG 4000, 0.2 M SODIUM ACETATE, PH   
REMARK 280  8.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298.0K              
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       24.08550            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
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 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     LEU A   302                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    LEU A   143     O    HOH A   672              2.15            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ALA A  48      150.18    -44.93                                   
REMARK 500    SER A  91     -118.48     56.52                                   
REMARK 500    LYS A 181       -8.90     71.91                                   
REMARK 500    ASP A 226       17.18   -149.11                                   
REMARK 500    THR A 261       58.55    -96.38                                   
REMARK 500    ALA A 271      133.17    -39.75                                   
REMARK 500    LEU A 282       66.20   -104.38                                   
REMARK 500    LEU A 296        7.87    -66.04                                   
REMARK 500    ASP A 297      -62.08    -95.96                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 748        DISTANCE =  5.60 ANGSTROMS                       
REMARK 525    HOH A 768        DISTANCE =  5.18 ANGSTROMS                       
REMARK 525    HOH A 771        DISTANCE =  5.78 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACY A 500                 
DBREF  2QC3 A    1   302  UNP    P63458   FABD_MYCTU       1    302             
SEQADV 2QC3 HIS A    0  UNP  P63458              EXPRESSION TAG                 
SEQRES   1 A  303  HIS MET ILE ALA LEU LEU ALA PRO GLY GLN GLY SER GLN          
SEQRES   2 A  303  THR GLU GLY MET LEU SER PRO TRP LEU GLN LEU PRO GLY          
SEQRES   3 A  303  ALA ALA ASP GLN ILE ALA ALA TRP SER LYS ALA ALA ASP          
SEQRES   4 A  303  LEU ASP LEU ALA ARG LEU GLY THR THR ALA SER THR GLU          
SEQRES   5 A  303  GLU ILE THR ASP THR ALA VAL ALA GLN PRO LEU ILE VAL          
SEQRES   6 A  303  ALA ALA THR LEU LEU ALA HIS GLN GLU LEU ALA ARG ARG          
SEQRES   7 A  303  CYS VAL LEU ALA GLY LYS ASP VAL ILE VAL ALA GLY HIS          
SEQRES   8 A  303  SER VAL GLY GLU ILE ALA ALA TYR ALA ILE ALA GLY VAL          
SEQRES   9 A  303  ILE ALA ALA ASP ASP ALA VAL ALA LEU ALA ALA THR ARG          
SEQRES  10 A  303  GLY ALA GLU MET ALA LYS ALA CYS ALA THR GLU PRO THR          
SEQRES  11 A  303  GLY MET SER ALA VAL LEU GLY GLY ASP GLU THR GLU VAL          
SEQRES  12 A  303  LEU SER ARG LEU GLU GLN LEU ASP LEU VAL PRO ALA ASN          
SEQRES  13 A  303  ARG ASN ALA ALA GLY GLN ILE VAL ALA ALA GLY ARG LEU          
SEQRES  14 A  303  THR ALA LEU GLU LYS LEU ALA GLU ASP PRO PRO ALA LYS          
SEQRES  15 A  303  ALA ARG VAL ARG ALA LEU GLY VAL ALA GLY ALA PHE HIS          
SEQRES  16 A  303  THR GLU PHE MET ALA PRO ALA LEU ASP GLY PHE ALA ALA          
SEQRES  17 A  303  ALA ALA ALA ASN ILE ALA THR ALA ASP PRO THR ALA THR          
SEQRES  18 A  303  LEU LEU SER ASN ARG ASP GLY LYS PRO VAL THR SER ALA          
SEQRES  19 A  303  ALA ALA ALA MET ASP THR LEU VAL SER GLN LEU THR GLN          
SEQRES  20 A  303  PRO VAL ARG TRP ASP LEU CYS THR ALA THR LEU ARG GLU          
SEQRES  21 A  303  HIS THR VAL THR ALA ILE VAL GLU PHE PRO PRO ALA GLY          
SEQRES  22 A  303  THR LEU SER GLY ILE ALA LYS ARG GLU LEU ARG GLY VAL          
SEQRES  23 A  303  PRO ALA ARG ALA VAL LYS SER PRO ALA ASP LEU ASP GLU          
SEQRES  24 A  303  LEU ALA ASN LEU                                              
HET    ACY  A 500       4                                                       
HETNAM     ACY ACETIC ACID                                                      
FORMUL   2  ACY    C2 H4 O2                                                     
FORMUL   3  HOH   *321(H2 O)                                                    
HELIX    1   1 GLY A   25  ALA A   37  1                                  13    
HELIX    2   2 ASP A   40  THR A   47  1                                   8    
HELIX    3   3 SER A   49  THR A   54  1                                   6    
HELIX    4   4 ASP A   55  ARG A   77  1                                  23    
HELIX    5   5 VAL A   92  ALA A  101  1                                  10    
HELIX    6   6 ALA A  105  ALA A  125  1                                  21    
HELIX    7   7 ASP A  138  LEU A  149  1                                  12    
HELIX    8   8 LEU A  168  ASP A  177  1                                  10    
HELIX    9   9 THR A  195  PRO A  200  5                                   6    
HELIX   10  10 ALA A  201  ASN A  211  1                                  11    
HELIX   11  11 SER A  232  GLN A  243  1                                  12    
HELIX   12  12 LEU A  244  GLN A  246  5                                   3    
HELIX   13  13 TRP A  250  HIS A  260  1                                  11    
HELIX   14  14 THR A  273  LEU A  282  1                                  10    
HELIX   15  15 SER A  292  LEU A  296  5                                   5    
SHEET    1   A 5 THR A 220  LEU A 221  0                                        
SHEET    2   A 5 VAL A  85  GLY A  89  1  N  VAL A  87   O  THR A 220           
SHEET    3   A 5 MET A   1  ALA A   6  1  N  LEU A   4   O  ILE A  86           
SHEET    4   A 5 VAL A 262  GLU A 267  1  O  VAL A 266   N  ALA A   3           
SHEET    5   A 5 ALA A 287  ALA A 289  1  O  ARG A 288   N  GLU A 267           
SHEET    1   B 5 ARG A 183  ALA A 186  0                                        
SHEET    2   B 5 THR A 129  LEU A 135 -1  N  LEU A 135   O  ARG A 183           
SHEET    3   B 5 GLN A 161  ARG A 167 -1  O  ALA A 164   N  SER A 132           
SHEET    4   B 5 VAL A 152  ALA A 158 -1  N  VAL A 152   O  ALA A 165           
SHEET    5   B 5 VAL A 248  ARG A 249  1  O  VAL A 248   N  ALA A 154           
CISPEP   1 PRO A  269    PRO A  270          0        -0.27                     
SITE     1 AC1  6 GLN A   9  SER A  91  VAL A  92  ARG A 116                    
SITE     2 AC1  6 PHE A 193  HIS A 194                                          
CRYST1   36.520   48.171   77.414  90.00  98.89  90.00 P 1 21 1      2          
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      0.027382  0.000000  0.004283        0.00000                         
SCALE2      0.000000  0.020759  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013075        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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