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Database: PDB
Entry: 1C9P
LinkDB: 1C9P
Original site: 1C9P 
HEADER    HYDROLASE/HYDROLASE INHIBITOR           03-AUG-99   1C9P              
TITLE     COMPLEX OF BDELLASTASIN WITH PORCINE TRYPSIN                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TRYPSIN;                                                   
COMPND   3 CHAIN: A;                                                            
COMPND   4 EC: 3.4.21.4;                                                        
COMPND   5 MOL_ID: 2;                                                           
COMPND   6 MOLECULE: BDELLASTASIN;                                              
COMPND   7 CHAIN: B;                                                            
COMPND   8 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: SUS SCROFA;                                     
SOURCE   3 ORGANISM_COMMON: PIG;                                                
SOURCE   4 ORGANISM_TAXID: 9823;                                                
SOURCE   5 SECRETION: SALIVA;                                                   
SOURCE   6 MOL_ID: 2;                                                           
SOURCE   7 ORGANISM_SCIENTIFIC: HIRUDO MEDICINALIS;                             
SOURCE   8 ORGANISM_COMMON: MEDICINAL LEECH;                                    
SOURCE   9 ORGANISM_TAXID: 6421;                                                
SOURCE  10 EXPRESSION_SYSTEM: SACCHAROMYCES CEREVISIAE;                         
SOURCE  11 EXPRESSION_SYSTEM_COMMON: BAKER'S YEAST;                             
SOURCE  12 EXPRESSION_SYSTEM_TAXID: 4932                                        
KEYWDS    COMPLEX (HYDROLASE-INHIBITOR), HYDROLASE, INHIBITOR, ANTISTASIN,      
KEYWDS   2 PLASMIN, ISOASPARTATE, HYDROLASE-HYDROLASE INHIBITOR COMPLEX         
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    U.RESTER                                                              
REVDAT   7   27-JUL-11 1C9P    1       HETNAM HETSYN REMARK                     
REVDAT   6   13-JUL-11 1C9P    1       VERSN                                    
REVDAT   5   08-SEP-09 1C9P    1       HET                                      
REVDAT   4   24-FEB-09 1C9P    1       VERSN                                    
REVDAT   3   01-APR-03 1C9P    1       JRNL                                     
REVDAT   2   26-SEP-01 1C9P    3       ATOM                                     
REVDAT   1   03-AUG-00 1C9P    0                                                
JRNL        AUTH   U.RESTER,W.BODE,M.MOSER,M.A.PARRY,R.HUBER,E.AUERSWALD        
JRNL        TITL   STRUCTURE OF THE COMPLEX OF THE ANTISTASIN-TYPE INHIBITOR    
JRNL        TITL 2 BDELLASTASIN WITH TRYPSIN AND MODELLING OF THE               
JRNL        TITL 3 BDELLASTASIN-MICROPLASMIN SYSTEM.                            
JRNL        REF    J.MOL.BIOL.                   V. 293    93 1999              
JRNL        REFN                   ISSN 0022-2836                               
JRNL        PMID   10512718                                                     
JRNL        DOI    10.1006/JMBI.1999.3162                                       
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   M.MOSER,E.AUERSWALD,R.MENTELE,C.ECKERSKORN,H.FRITZ,E.FINK    
REMARK   1  TITL   BDELLASTASIN, A SERINE PROTEASE INHIBITOR OF THE ANTISTASIN  
REMARK   1  TITL 2 FAMILY FROM THE MEDICAL LEECH (HIRUDO MEDICINALIS)-PRIMARY   
REMARK   1  TITL 3 STRUCTURE, EXPRESSION IN YEAST, AND CHARACTERISATION OF      
REMARK   1  TITL 4 NATIVE AND RECOMBINANT INHIBITOR.                            
REMARK   1  REF    EUR.J.BIOCHEM.                V. 253   212 1998              
REMARK   1  REFN                   ISSN 0014-2956                               
REMARK   1  DOI    10.1046/J.1432-1327.1998.2530212.X                           
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   U.RESTER,M.MOSER,R.HUBER,W.BODE                              
REMARK   1  TITL   L-ISOASPARTATE 115 OF PORCINE BETA-TRYPSIN PROMOTES          
REMARK   1  TITL 2 CRYSTALLIZATION OF ITS COMPLEX WITH BDELLASTASIN             
REMARK   1  REF    ACTA CRYSTALLOGR.,SECT.D      V.  56   581 2000              
REMARK   1  REFN                   ISSN 0907-4449                               
REMARK   1  DOI    10.1107/S0907444900003048                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.80 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 8.00                           
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 86.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 6481                           
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) : 0.185                           
REMARK   3   FREE R VALUE                     : 0.227                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 10.000                          
REMARK   3   FREE R VALUE TEST SET COUNT      : 697                             
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            : 2004                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 1                                       
REMARK   3   SOLVENT ATOMS            : 135                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 46.90                          
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) : 0.006                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.47                            
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: ASP 115 HAS BEEN REFINED USING A NEW      
REMARK   3  CREATED TOP AND PAR                                                 
REMARK   4                                                                      
REMARK   4 1C9P COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 05-AUG-99.                  
REMARK 100 THE RCSB ID CODE IS RCSB009466.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 13-MAY-98                          
REMARK 200  TEMPERATURE           (KELVIN) : 277                                
REMARK 200  PH                             : 7.5                                
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 RU200                       
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                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : CCP4 (AGROVATA, ROTAVATA)          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : NULL                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 10.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.7                               
REMARK 200  DATA REDUNDANCY                : 4.400                              
REMARK 200  R MERGE                    (I) : 0.09600                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 6.1000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.90                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.28000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 43.95                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.19                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M HEPES, 10% 2-PROPANOL, 20% PEG      
REMARK 280  4000, PH 7.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K       
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y+1/2,X+1/2,Z+3/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+1/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+3/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+1/4                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z+1/2                                            
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        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       65.30500            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       31.66500            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       31.66500            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       97.95750            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       31.66500            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       31.66500            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       32.65250            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       31.66500            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       31.66500            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       97.95750            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       31.66500            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       31.66500            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       32.65250            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       65.30500            
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1380 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 11740 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -21.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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     PHE B     1                                                      
REMARK 465     ASP B     2                                                      
REMARK 465     VAL B     3                                                      
REMARK 465     ASN B     4                                                      
REMARK 465     SER B     5                                                      
REMARK 465     HIS B     6                                                      
REMARK 465     THR B     7                                                      
REMARK 465     THR B     8                                                      
REMARK 465     PRO B     9                                                      
REMARK 475                                                                      
REMARK 475 ZERO OCCUPANCY RESIDUES                                              
REMARK 475 THE FOLLOWING RESIDUES WERE MODELED WITH ZERO OCCUPANCY.             
REMARK 475 THE LOCATION AND PROPERTIES OF THESE RESIDUES MAY NOT                
REMARK 475 BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;                      
REMARK 475 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE)          
REMARK 475   M RES C SSEQI                                                      
REMARK 475     CYS B   10                                                       
REMARK 475     GLY B   11                                                       
REMARK 475     PRO B   12                                                       
REMARK 475     VAL B   13                                                       
REMARK 475     THR B   14                                                       
REMARK 475     CYS B   15                                                       
REMARK 475     SER B   16                                                       
REMARK 475     GLN B   19                                                       
REMARK 475     MET B   20                                                       
REMARK 475     CYS B   21                                                       
REMARK 475     GLU B   22                                                       
REMARK 475     VAL B   23                                                       
REMARK 475     ASP B   24                                                       
REMARK 475     LYS B   25                                                       
REMARK 475     CYS B   26                                                       
REMARK 475     VAL B   27                                                       
REMARK 475     ASP B   45                                                       
REMARK 475     ASN B   46                                                       
REMARK 475     GLN B   59                                                       
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     ALA A   24   CB                                                  
REMARK 480     ASN A   25   CB   OD1  ND2                                       
REMARK 480     ARG A   62   CZ   NH1  NH2                                       
REMARK 480     ARG A  117   CB   CG   CD   NE   CZ   NH1  NH2                   
REMARK 480     ARG A  125   CG   CD   NE   CZ   NH1  NH2                        
REMARK 480     SER A  127   CB   OG                                             
REMARK 480     GLU A  135   CD   OE1  OE2                                       
REMARK 480     LYS A  159   CE   NZ                                             
REMARK 480     SER A  170   OG                                                  
REMARK 480     ASN A  202   CB                                                  
REMARK 480     TYR A  217   CD2  CE2  CZ   OH                                   
REMARK 480     GLN A  240   CG   CD   OE1  NE2                                  
REMARK 480     GLY B   17   N    CA   O                                         
REMARK 480     CYS B   28   C    O    CB   SG                                   
REMARK 480     SER B   29   N    O    CB   OG                                   
REMARK 480     ASP B   30   N    CA   CB   CG   OD1  OD2                        
REMARK 480     LEU B   31   CD1  CD2                                            
REMARK 480     CYS B   37   N    O                                              
REMARK 480     GLU B   38   CB   CG   CD   OE1  OE2                             
REMARK 480     LYS B   42   O    CG   CD   CE   NZ                              
REMARK 480     LYS B   43   CB   CG   CD   CE   NZ                              
REMARK 480     ASP B   44   C    O    CB   CG   OD1  OD2                        
REMARK 480     GLY B   47   N    CA   O                                         
REMARK 480     CYS B   48   C    O                                              
REMARK 480     GLU B   49   N                                                   
REMARK 480     TYR B   50   CD1  CD2  CE1  CE2  CZ   OH                         
REMARK 480     ILE B   53   O    CG1                                            
REMARK 480     CYS B   54   CA   CB                                             
REMARK 480     ALA B   55   O                                                   
REMARK 480     ASP B   56   N    CA   C    O                                    
REMARK 480     ALA B   57   N    O    CB                                        
REMARK 480     PRO B   58   C    O                                              
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  25       42.84   -106.98                                   
REMARK 500    SER A  37       49.34   -146.21                                   
REMARK 500    SER A  49      -13.14    -48.67                                   
REMARK 500    HIS A  71      -61.17   -126.08                                   
REMARK 500    SER A 147      -50.09   -146.48                                   
REMARK 500    SER A 214      -86.52   -125.63                                   
REMARK 500    VAL B  23      -75.67     68.48                                   
REMARK 500    VAL B  27     -146.03    -89.14                                   
REMARK 500    CYS B  28     -159.63   -151.52                                   
REMARK 500    LYS B  34       45.39    -91.07                                   
REMARK 500    ASP B  45      -54.25     -3.56                                   
REMARK 500    PRO B  58     -173.67    -68.59                                   
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 543        DISTANCE =  5.76 ANGSTROMS                       
REMARK 525    HOH A 566        DISTANCE =  5.08 ANGSTROMS                       
REMARK 525    HOH A 575        DISTANCE =  5.10 ANGSTROMS                       
REMARK 525    HOH A 578        DISTANCE =  6.18 ANGSTROMS                       
REMARK 525    HOH A 588        DISTANCE =  5.24 ANGSTROMS                       
REMARK 525    HOH A 592        DISTANCE =  6.14 ANGSTROMS                       
REMARK 525    HOH A 596        DISTANCE =  5.01 ANGSTROMS                       
REMARK 525    HOH A 602        DISTANCE =  5.12 ANGSTROMS                       
REMARK 525    HOH A 606        DISTANCE =  5.35 ANGSTROMS                       
REMARK 525    HOH A 615        DISTANCE =  5.01 ANGSTROMS                       
REMARK 525    HOH B  65        DISTANCE =  6.31 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 A 501  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 VAL A  75   O                                                      
REMARK 620 2 GLU A  80   OE2  82.9                                              
REMARK 620 3 GLU A  70   OE1 165.2  92.5                                        
REMARK 620 4 HOH A 590   O    89.2  97.9  77.5                                  
REMARK 620 5 ASN A  72   O    78.7 155.4 109.1  98.0                            
REMARK 620 N                    1     2     3     4                             
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 501                  
DBREF  1C9P A   16   245  UNP    P00761   TRYP_PIG         9    231             
DBREF  1C9P B    1    59  UNP    P82107   BDEL_HIRME       1     59             
SEQADV 1C9P IAS A  115  UNP  P00761    ASN   105 ENGINEERED                     
SEQRES   1 A  223  ILE VAL GLY GLY TYR THR CYS ALA ALA ASN SER ILE PRO          
SEQRES   2 A  223  TYR GLN VAL SER LEU ASN SER GLY SER HIS PHE CYS GLY          
SEQRES   3 A  223  GLY SER LEU ILE ASN SER GLN TRP VAL VAL SER ALA ALA          
SEQRES   4 A  223  HIS CYS TYR LYS SER ARG ILE GLN VAL ARG LEU GLY GLU          
SEQRES   5 A  223  HIS ASN ILE ASP VAL LEU GLU GLY ASN GLU GLN PHE ILE          
SEQRES   6 A  223  ASN ALA ALA LYS ILE ILE THR HIS PRO ASN PHE ASN GLY          
SEQRES   7 A  223  ASN THR LEU ASP ASN ASP ILE MET LEU ILE LYS LEU SER          
SEQRES   8 A  223  SER PRO ALA THR LEU IAS SER ARG VAL ALA THR VAL SER          
SEQRES   9 A  223  LEU PRO ARG SER CYS ALA ALA ALA GLY THR GLU CYS LEU          
SEQRES  10 A  223  ILE SER GLY TRP GLY ASN THR LYS SER SER GLY SER SER          
SEQRES  11 A  223  TYR PRO SER LEU LEU GLN CYS LEU LYS ALA PRO VAL LEU          
SEQRES  12 A  223  SER ASP SER SER CYS LYS SER SER TYR PRO GLY GLN ILE          
SEQRES  13 A  223  THR GLY ASN MET ILE CYS VAL GLY PHE LEU GLU GLY GLY          
SEQRES  14 A  223  LYS ASP SER CYS GLN GLY ASP SER GLY GLY PRO VAL VAL          
SEQRES  15 A  223  CYS ASN GLY GLN LEU GLN GLY ILE VAL SER TRP GLY TYR          
SEQRES  16 A  223  GLY CYS ALA GLN LYS ASN LYS PRO GLY VAL TYR THR LYS          
SEQRES  17 A  223  VAL CYS ASN TYR VAL ASN TRP ILE GLN GLN THR ILE ALA          
SEQRES  18 A  223  ALA ASN                                                      
SEQRES   1 B   59  PHE ASP VAL ASN SER HIS THR THR PRO CYS GLY PRO VAL          
SEQRES   2 B   59  THR CYS SER GLY ALA GLN MET CYS GLU VAL ASP LYS CYS          
SEQRES   3 B   59  VAL CYS SER ASP LEU HIS CYS LYS VAL LYS CYS GLU HIS          
SEQRES   4 B   59  GLY PHE LYS LYS ASP ASP ASN GLY CYS GLU TYR ALA CYS          
SEQRES   5 B   59  ILE CYS ALA ASP ALA PRO GLN                                  
HET    IAS  A 115       7                                                       
HET     CA  A 501       1                                                       
HETNAM     IAS BETA-L-ASPARTIC ACID                                             
HETNAM      CA CALCIUM ION                                                      
HETSYN     IAS L-ASPARTIC ACID                                                  
FORMUL   1  IAS    C4 H7 N O4                                                   
FORMUL   3   CA    CA 2+                                                        
FORMUL   4  HOH   *135(H2 O)                                                    
HELIX    1   1 ALA A   55  TYR A   59  5                                   5    
HELIX    2   2 SER A  164  TYR A  172  1                                   9    
HELIX    3   3 TYR A  234  ASN A  245  1                                  12    
SHEET    1   A 7 MET A 180  VAL A 183  0                                        
SHEET    2   A 7 GLY A 226  LYS A 230 -1  O  GLY A 226   N  VAL A 183           
SHEET    3   A 7 GLN A 204  TYR A 217 -1  O  ILE A 212   N  THR A 229           
SHEET    4   A 7 PRO A 198  CYS A 201 -1  O  VAL A 199   N  GLN A 210           
SHEET    5   A 7 GLU A 135  GLY A 140 -1  N  LEU A 137   O  VAL A 200           
SHEET    6   A 7 GLN A 156  PRO A 161 -1  N  GLN A 156   O  GLY A 140           
SHEET    7   A 7 TYR A  20  THR A  21 -1  O  TYR A  20   N  CYS A 157           
SHEET    1  A1 4 MET A 180  VAL A 183  0                                        
SHEET    2  A1 4 GLY A 226  LYS A 230 -1  O  GLY A 226   N  VAL A 183           
SHEET    3  A1 4 GLN A 204  TYR A 217 -1  O  ILE A 212   N  THR A 229           
SHEET    4  A1 4 LEU B  31  CYS B  33 -1  N  HIS B  32   O  GLY A 216           
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 GLN A  30  ASN A  34 -1  N  VAL A  31   O  GLY A  44           
SHEET    4   B 7 GLN A  64  LEU A  67 -1  N  GLN A  64   O  ASN A  34           
SHEET    5   B 7 GLN A  81  THR A  90 -1  O  GLN A  81   N  LEU A  67           
SHEET    6   B 7 MET A 104  LEU A 108 -1  O  LEU A 105   N  ILE A  89           
SHEET    7   B 7 TRP A  51  SER A  54 -1  O  VAL A  52   N  ILE A 106           
SHEET    1   C 2 MET B  20  GLU B  22  0                                        
SHEET    2   C 2 LYS B  25  VAL B  27 -1  O  LYS B  25   N  GLU B  22           
SHEET    1   D 2 PHE B  41  LYS B  43  0                                        
SHEET    2   D 2 GLU B  49  CYS B  54 -1  N  TYR B  50   O  LYS B  42           
SSBOND   1 CYS A   22    CYS A  157                          1555   1555  2.02  
SSBOND   2 CYS A   42    CYS A   58                          1555   1555  2.04  
SSBOND   3 CYS A  128    CYS A  232                          1555   1555  2.03  
SSBOND   4 CYS A  136    CYS A  201                          1555   1555  2.03  
SSBOND   5 CYS A  168    CYS A  182                          1555   1555  2.02  
SSBOND   6 CYS A  191    CYS A  220                          1555   1555  2.04  
SSBOND   7 CYS B   10    CYS B   21                          1555   1555  2.03  
SSBOND   8 CYS B   15    CYS B   26                          1555   1555  2.03  
SSBOND   9 CYS B   28    CYS B   48                          1555   1555  2.04  
SSBOND  10 CYS B   33    CYS B   52                          1555   1555  2.03  
SSBOND  11 CYS B   37    CYS B   54                          1555   1555  2.03  
LINK         C   LEU A 114                 N   IAS A 115     1555   1555  1.33  
LINK         CG  IAS A 115                 N   SER A 116     1555   1555  1.33  
LINK        CA    CA A 501                 O   VAL A  75     1555   1555  2.30  
LINK        CA    CA A 501                 OE2 GLU A  80     1555   1555  2.75  
LINK        CA    CA A 501                 OE1 GLU A  70     1555   1555  2.42  
LINK        CA    CA A 501                 O   HOH A 590     1555   1555  3.35  
LINK        CA    CA A 501                 O   ASN A  72     1555   1555  2.27  
SITE     1 AC1  4 GLU A  70  ASN A  72  VAL A  75  GLU A  80                    
CRYST1   63.330   63.330  130.610  90.00  90.00  90.00 P 43 21 2     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      0.015790  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.015790  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007656        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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