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Database: PDB
Entry: 1EPT
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Original site: 1EPT 
HEADER    HYDROLASE (SERINE PROTEASE)             07-JUN-94   1EPT              
TITLE     REFINED 1.8 ANGSTROMS RESOLUTION CRYSTAL STRUCTURE OF                 
TITLE    2 PORCINE EPSILON-TRYPSIN                                              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PORCINE E-TRYPSIN;                                         
COMPND   3 CHAIN: A;                                                            
COMPND   4 EC: 3.4.21.4;                                                        
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MOL_ID: 2;                                                           
COMPND   7 MOLECULE: PORCINE E-TRYPSIN;                                         
COMPND   8 CHAIN: B;                                                            
COMPND   9 EC: 3.4.21.4;                                                        
COMPND  10 ENGINEERED: YES;                                                     
COMPND  11 MOL_ID: 3;                                                           
COMPND  12 MOLECULE: PORCINE E-TRYPSIN;                                         
COMPND  13 CHAIN: C;                                                            
COMPND  14 EC: 3.4.21.4;                                                        
COMPND  15 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: SUS SCROFA;                                     
SOURCE   3 ORGANISM_COMMON: PIG;                                                
SOURCE   4 ORGANISM_TAXID: 9823;                                                
SOURCE   5 MOL_ID: 2;                                                           
SOURCE   6 ORGANISM_SCIENTIFIC: SUS SCROFA;                                     
SOURCE   7 ORGANISM_COMMON: PIG;                                                
SOURCE   8 ORGANISM_TAXID: 9823;                                                
SOURCE   9 MOL_ID: 3;                                                           
SOURCE  10 ORGANISM_SCIENTIFIC: SUS SCROFA;                                     
SOURCE  11 ORGANISM_COMMON: PIG;                                                
SOURCE  12 ORGANISM_TAXID: 9823                                                 
KEYWDS    HYDROLASE (SERINE PROTEASE)                                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Q.HUANG,Z.WANG,Y.LI,S.LIU,Y.TANG                                      
REVDAT   3   24-FEB-09 1EPT    1       VERSN                                    
REVDAT   2   01-APR-03 1EPT    1       JRNL                                     
REVDAT   1   07-FEB-95 1EPT    0                                                
JRNL        AUTH   Q.HUANG,Z.WANG,Y.LI,S.LIU,Y.TANG                             
JRNL        TITL   REFINED 1.8 A RESOLUTION CRYSTAL STRUCTURE OF THE            
JRNL        TITL 2 PORCINE EPSILON-TRYPSIN.                                     
JRNL        REF    BIOCHIM.BIOPHYS.ACTA          V.1209    77 1994              
JRNL        REFN                   ISSN 0006-3002                               
JRNL        PMID   7947985                                                      
JRNL        DOI    10.1016/0167-4838(94)90139-2                                 
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.80 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR                                               
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 7.00                           
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)   (%) : NULL                           
REMARK   3   NUMBER OF REFLECTIONS             : 11691                          
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) : 0.184                           
REMARK   3   FREE R VALUE                     : NULL                            
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            
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            : 2035                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 1                                       
REMARK   3   SOLVENT ATOMS            : 216                                     
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) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  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) : 0.010                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.26                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 27.50                           
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  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 1EPT COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : NULL                               
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : NULL                               
REMARK 200  RADIATION SOURCE               : NULL                               
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : NULL                               
REMARK 200  WAVELENGTH OR RANGE        (A) : NULL                               
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 : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : NULL                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : NULL                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : NULL                               
REMARK 200  RESOLUTION RANGE LOW       (A) : NULL                               
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : NULL                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: NULL                                           
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
REMARK 200 SOFTWARE USED: X-PLOR                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 39.49                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.03                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       38.45000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       23.30000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       26.70000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       23.30000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       38.45000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       26.70000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC                          
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC                   
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 9750 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 8750 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -81.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, 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 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     SER A   37   O     OG                                            
REMARK 480     ASN A   48   CB    ND2                                           
REMARK 480     GLN A   50   CB                                                  
REMARK 480     SER B   61   N     OG                                            
REMARK 480     ARG B   62   CB    CG    CD    NE    CZ    NH1   NH2             
REMARK 480     LEU B   76   CD1                                                 
REMARK 480     GLU B   77   CB                                                  
REMARK 480     GLY B   78   N     CA                                            
REMARK 480     ASN B   79   CB    CG    OD1   ND2                               
REMARK 480     PRO B   92   CG                                                  
REMARK 480     ASN B   97   CA    O     CB    CG    OD1   ND2                   
REMARK 480     THR B   98   N     CG2                                           
REMARK 480     SER B  109   OG                                                  
REMARK 480     SER B  116   N     CA    CB    OG                                
REMARK 480     ARG B  117   CB    CG    CD    NE    CZ    NH1   NH2             
REMARK 480     SER B  122   OG                                                  
REMARK 480     ARG B  125   CG    CZ    NH1   NH2                               
REMARK 480     GLU B  135   CG    CD    OE1                                     
REMARK 480     LYS B  145   O     CD    CE    NZ    OXT                         
REMARK 480     SER C  146   N     CA    C     O     CB    OG                    
REMARK 480     SER C  147   N     CA    C     O     CB    OG                    
REMARK 480     GLY C  148   N     CA    C     O                                 
REMARK 480     SER C  149   N     CA    O     CB    OG                          
REMARK 480     SER C  150   CA    CB                                            
REMARK 480     TYR C  151   CD1   CE1   OH                                      
REMARK 480     LYS C  159   CD    CE    NZ                                      
REMARK 480     ASN C  165   N     CA    O     CG    OD1   ND2                   
REMARK 480     SER C  166   CA    CB                                            
REMARK 480     GLN C  186   CG    CD    OE1   NE2                               
REMARK 480     GLN C  192   CG                                                  
REMARK 480     TYR C  217   CG    CD1   CD2   CE1   CE2   CZ    OH              
REMARK 480     GLN C  221   CD    OE1                                           
REMARK 480     LYS C  222   CG    CD    CE    NZ                                
REMARK 480     GLN C  239   CG    CD    OE1   NE2                               
REMARK 480     ALA C  244   C                                                   
REMARK 480     ASN C  245   N     CB                                            
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   NE2  GLN C   221     OE1  GLN C   239     3645     2.10            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    SER A  54     -157.23   -144.17                                   
REMARK 500    HIS B  71      -57.39   -135.01                                   
REMARK 500    ASN B 115     -160.42   -169.00                                   
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 B 150        DISTANCE = 13.15 ANGSTROMS                       
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620  (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;              
REMARK 620  SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                            
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CA B 146  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 VAL B  75   O                                                      
REMARK 620 2 ASN B  72   O    81.7                                              
REMARK 620 3 GLU B  77   OE2 112.6  89.3                                        
REMARK 620 4 GLU B  80   OE2  90.4 171.3  90.5                                  
REMARK 620 5 HOH B 157   O    79.6  90.1 167.6  91.9                            
REMARK 620 6 GLU B  70   OE1 153.8  86.2  90.3 102.4  77.3                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA B 146                  
DBREF  1EPT A   16    60  UNP    P00761   TRYP_PIG         9     51             
DBREF  1EPT B   61   145  UNP    P00761   TRYP_PIG        52    133             
DBREF  1EPT C  146   245  UNP    P00761   TRYP_PIG       134    231             
SEQADV 1EPT ASN C  165  UNP  P00761    ASP   153 CONFLICT                       
SEQADV 1EPT GLN C  186  UNP  P00761    GLU   175 CONFLICT                       
SEQRES   1 A   43  ILE VAL GLY GLY TYR THR CYS ALA ALA ASN SER ILE PRO          
SEQRES   2 A   43  TYR GLN VAL SER LEU ASN SER GLY SER HIS PHE CYS GLY          
SEQRES   3 A   43  GLY SER LEU ILE ASN SER GLN TRP VAL VAL SER ALA ALA          
SEQRES   4 A   43  HIS CYS TYR LYS                                              
SEQRES   1 B   82  SER ARG ILE GLN VAL ARG LEU GLY GLU HIS ASN ILE ASP          
SEQRES   2 B   82  VAL LEU GLU GLY ASN GLU GLN PHE ILE ASN ALA ALA LYS          
SEQRES   3 B   82  ILE ILE THR HIS PRO ASN PHE ASN GLY ASN THR LEU ASP          
SEQRES   4 B   82  ASN ASP ILE MET LEU ILE LYS LEU SER SER PRO ALA THR          
SEQRES   5 B   82  LEU ASN SER ARG VAL ALA THR VAL SER LEU PRO ARG SER          
SEQRES   6 B   82  CYS ALA ALA ALA GLY THR GLU CYS LEU ILE SER GLY TRP          
SEQRES   7 B   82  GLY ASN THR LYS                                              
SEQRES   1 C   98  SER SER GLY SER SER TYR PRO SER LEU LEU GLN CYS LEU          
SEQRES   2 C   98  LYS ALA PRO VAL LEU SER ASN SER SER CYS LYS SER SER          
SEQRES   3 C   98  TYR PRO GLY GLN ILE THR GLY ASN MET ILE CYS VAL GLY          
SEQRES   4 C   98  PHE LEU GLN GLY GLY LYS ASP SER CYS GLN GLY ASP SER          
SEQRES   5 C   98  GLY GLY PRO VAL VAL CYS ASN GLY GLN LEU GLN GLY ILE          
SEQRES   6 C   98  VAL SER TRP GLY TYR GLY CYS ALA GLN LYS ASN LYS PRO          
SEQRES   7 C   98  GLY VAL TYR THR LYS VAL CYS ASN TYR VAL ASN TRP ILE          
SEQRES   8 C   98  GLN GLN THR ILE ALA ALA ASN                                  
HET     CA  B 146       1                                                       
HETNAM      CA CALCIUM ION                                                      
FORMUL   4   CA    CA 2+                                                        
FORMUL   5  HOH   *72(H2 O)                                                     
HELIX    1  H1 SER C  164  PRO C  173  1                                  10    
HELIX    2  H2 TYR C  234  ASN C  245  1                                  12    
SHEET    1   A 7 TYR A  20  THR A  21  0                                        
SHEET    2   A 7 GLN C 156  PRO C 161 -1  N  CYS C 157   O  TYR A  20           
SHEET    3   A 7 GLU B 135  GLY B 140 -1  N  CYS B 136   O  ALA C 160           
SHEET    4   A 7 PRO C 198  CYS C 201 -1  O  PRO C 198   N  SER B 139           
SHEET    5   A 7 GLN C 204  TRP C 215 -1  O  GLN C 204   N  CYS C 201           
SHEET    6   A 7 GLY C 226  LYS C 230 -1  N  VAL C 227   O  TRP C 215           
SHEET    7   A 7 MET C 180  VAL C 183 -1  O  ILE C 181   N  TYR C 228           
SHEET    1   B 7 GLN A  30  ASN A  34  0                                        
SHEET    2   B 7 HIS A  40  ASN A  48 -1  N  PHE A  41   O  LEU A  33           
SHEET    3   B 7 TRP A  51  SER A  54 -1  O  TRP A  51   N  ILE A  47           
SHEET    4   B 7 MET B 104  LEU B 108 -1  O  MET B 104   N  SER A  54           
SHEET    5   B 7 GLN B  81  THR B  90 -1  N  ALA B  86   O  LYS B 107           
SHEET    6   B 7 GLN B  64  LEU B  67 -1  N  VAL B  65   O  ILE B  83           
SHEET    7   B 7 GLN A  30  ASN A  34 -1  O  SER A  32   N  ARG B  66           
SSBOND   1 CYS A   22    CYS C  157                          1555   1555  2.05  
SSBOND   2 CYS A   42    CYS A   58                          1555   1555  2.03  
SSBOND   3 CYS B  128    CYS C  232                          1555   1555  2.04  
SSBOND   4 CYS B  136    CYS C  201                          1555   1555  2.04  
SSBOND   5 CYS C  168    CYS C  182                          1555   1555  2.04  
SSBOND   6 CYS C  191    CYS C  220                          1555   1555  2.04  
LINK        CA    CA B 146                 O   VAL B  75     1555   1555  2.31  
LINK        CA    CA B 146                 O   ASN B  72     1555   1555  2.53  
LINK        CA    CA B 146                 OE2 GLU B  77     1555   1555  2.28  
LINK        CA    CA B 146                 OE2 GLU B  80     1555   1555  2.25  
LINK        CA    CA B 146                 O   HOH B 157     1555   1555  2.61  
LINK        CA    CA B 146                 OE1 GLU B  70     1555   1555  2.26  
SITE     1 AC1  6 GLU B  70  ASN B  72  VAL B  75  GLU B  77                    
SITE     2 AC1  6 GLU B  80  HOH B 157                                          
CRYST1   76.900   53.400   46.600  90.00  90.00  90.00 P 21 21 21    4          
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      0.013004  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.018727  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.021459        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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