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Database: PDB
Entry: 1J3H
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HEADER    TRANSFERASE                             31-JAN-03   1J3H              
TITLE     CRYSTAL STRUCTURE OF APOENZYME CAMP-DEPENDENT PROTEIN                 
TITLE    2 KINASE CATALYTIC SUBUNIT                                             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC             
COMPND   3 SUBUNIT;                                                             
COMPND   4 CHAIN: A, B;                                                         
COMPND   5 SYNONYM: PKAC-ALPHA;                                                 
COMPND   6 EC: 2.7.1.37;                                                        
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE   3 ORGANISM_COMMON: HOUSE MOUSE;                                        
SOURCE   4 ORGANISM_TAXID: 10090;                                               
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;                            
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PRSETB                                    
KEYWDS    CRYSTAL STRUCTURE, APOENZYME, CAMP-DEPENDENT PROTEIN KINASE,          
KEYWDS   2 CATALYTIC SUBUNIT, OPEN CONFORMATION, PREFORMED ACTIVE SITE,         
KEYWDS   3 TRANSFERASE                                                          
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    P.AKAMINE,MADHUSUDAN,J.WU,N.H.XUONG,L.F.TEN EYCK,S.S.TAYLOR           
REVDAT   2   24-FEB-09 1J3H    1       VERSN                                    
REVDAT   1   04-MAR-03 1J3H    0                                                
JRNL        AUTH   P.AKAMINE,MADHUSUDAN,J.WU,N.-H.XUONG,L.F.TEN EYCK,           
JRNL        AUTH 2 S.S.TAYLOR                                                   
JRNL        TITL   DYNAMIC FEATURES OF CAMP-DEPENDENT PROTEIN KINASE            
JRNL        TITL 2 REVEALED BY APOENZYME CRYSTAL STRUCTURE                      
JRNL        REF    J.MOL.BIOL.                   V. 327   159 2003              
JRNL        REFN                   ISSN 0022-2836                               
JRNL        PMID   12614615                                                     
JRNL        DOI    10.1016/S0022-2836(02)01446-8                                
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   MADHUSUDAN,P.AKAMINE,N.H.XUONG,S.S.TAYLOR                    
REMARK   1  TITL   CRYSTAL STRUCTURE OF A TRANSITION STATE MIMIC OF             
REMARK   1  TITL 2 THE CATALYTIC SUBUNIT OF CAMP-DEPENDENT PROTEIN              
REMARK   1  TITL 3 KINASE                                                       
REMARK   1  REF    NAT.STRUCT.BIOL.              V.   9   273 2002              
REMARK   1  REFN                   ISSN 1072-8368                               
REMARK   1  DOI    10.1038/NSB780                                               
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   R.KARLSSON,J.ZHENG,N.XUONG,S.S.TAYLOR,J.M.SOWADSKI           
REMARK   1  TITL   STRUCTURE OF THE MAMMALIAN CATALYTIC SUBUNIT OF              
REMARK   1  TITL 2 CAMP-DEPENDENT PROTEIN KINASE AND AN INHIBITOR               
REMARK   1  TITL 3 PEPTIDE DISPLAYS AN OPEN CONFORMATION                        
REMARK   1  REF    ACTA CRYSTALLOGR.,SECT.D      V.  49   381 1993              
REMARK   1  REFN                   ISSN 0907-4449                               
REMARK   1  DOI    10.1107/S0907444993002306                                    
REMARK   1 REFERENCE 3                                                          
REMARK   1  AUTH   J.ZHENG,D.R.KNIGHTON,N.H.XUONG,S.S.TAYLOR,                   
REMARK   1  AUTH 2 J.M.SOWADSKI,L.F.TEN EYCK                                    
REMARK   1  TITL   CRYSTAL STRUCTURES OF THE MYRISTYLATED CATALYTIC             
REMARK   1  TITL 2 SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE REVEAL              
REMARK   1  TITL 3 OPEN AND CLOSED CONFORMATIONS                                
REMARK   1  REF    PROTEIN SCI.                  V.   2  1559 1993              
REMARK   1  REFN                   ISSN 0961-8368                               
REMARK   1 REFERENCE 4                                                          
REMARK   1  AUTH   J.ZHENG,D.R.KNIGHTON,L.F.TEN EYCK,R.KARLSSON,                
REMARK   1  AUTH 2 N.XUONG,S.S.TAYLOR,J.M.SOWADSKI                              
REMARK   1  TITL   CRYSTAL STRUCTURE OF THE CATALYTIC SUBUNIT OF                
REMARK   1  TITL 2 CAMP-DEPENDENT PROTEIN KINASE COMPLEXED WITH MGATP           
REMARK   1  TITL 3 AND PEPTIDE INHIBITOR                                        
REMARK   1  REF    BIOCHEMISTRY                  V.  32  2154 1993              
REMARK   1  REFN                   ISSN 0006-2960                               
REMARK   1 REFERENCE 5                                                          
REMARK   1  AUTH   N.NARAYANA,S.COX,X.NGUYEN-HUU,L.F.TEN EYCK,                  
REMARK   1  AUTH 2 S.S.TAYLOR                                                   
REMARK   1  TITL   A BINARY COMPLEX OF THE CATALYTIC SUBUNIT OF                 
REMARK   1  TITL 2 CAMP-DEPENDENT PROTEIN KINASE AND ADENOSINE                  
REMARK   1  TITL 3 FURTHER DEFINES CONFORMATIONAL FLEXIBILITY                   
REMARK   1  REF    STRUCTURE                     V.   5   921 1997              
REMARK   1  REFN                   ISSN 0969-2126                               
REMARK   1  DOI    10.1016/S0969-2126(97)00246-3                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.90 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.0                                              
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) : 2.90                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.96                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 2.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 0.9                            
REMARK   3   NUMBER OF REFLECTIONS             : 17054                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.257                           
REMARK   3   FREE R VALUE                     : 0.291                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 823                             
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            : 4986                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 16                                      
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) : NULL                            
REMARK   3   BOND ANGLES            (DEGREES) : NULL                            
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 1J3H COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 04-FEB-03.                  
REMARK 100 THE RCSB ID CODE IS RCSB005583.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 04-JAN-99                          
REMARK 200  TEMPERATURE           (KELVIN) : 97                                 
REMARK 200  PH                             : 8.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRL                               
REMARK 200  BEAMLINE                       : BL7-1                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.08                               
REMARK 200  MONOCHROMATOR                  : 58CM LONG, PT-COATED, FUSED        
REMARK 200                                   SILICA, VERTICAL FOCUSMIRROR,      
REMARK 200                                   CYCLINDRICALLY BENT TRIANGULAR     
REMARK 200                                   SI(111) ASYMMETRIC CUT,            
REMARK 200                                   HORIZONTAL FOCUS MONOCHROMATOR     
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 18822                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 19.960                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 91.8                               
REMARK 200  DATA REDUNDANCY                : 5.500                              
REMARK 200  R MERGE                    (I) : 0.05500                            
REMARK 200  R SYM                      (I) : 0.05500                            
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) : 2.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.90                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 82.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.49000                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
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 1CTP                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 59.00                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.02                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: TRIS-HYDROGEN CHLORIDE, MPD,             
REMARK 280  BICINE, AMMONIUM ACETATE, PH 8.0, VAPOR DIFFUSION, HANGING          
REMARK 280  DROP, TEMPERATURE 277K                                              
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       71.80050            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
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 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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     GLY A     1                                                      
REMARK 465     ASN A     2                                                      
REMARK 465     ALA A     3                                                      
REMARK 465     ALA A     4                                                      
REMARK 465     ALA A     5                                                      
REMARK 465     ALA A     6                                                      
REMARK 465     LYS A     7                                                      
REMARK 465     LYS A     8                                                      
REMARK 465     LYS A   319                                                      
REMARK 465     GLY A   320                                                      
REMARK 465     PRO A   321                                                      
REMARK 465     GLY A   322                                                      
REMARK 465     ASP A   323                                                      
REMARK 465     THR A   324                                                      
REMARK 465     SER A   325                                                      
REMARK 465     ASN A   326                                                      
REMARK 465     PHE A   327                                                      
REMARK 465     ASP A   328                                                      
REMARK 465     GLY B     1                                                      
REMARK 465     ASN B     2                                                      
REMARK 465     ALA B     3                                                      
REMARK 465     ALA B     4                                                      
REMARK 465     ALA B     5                                                      
REMARK 465     ALA B     6                                                      
REMARK 465     LYS B     7                                                      
REMARK 465     LYS B     8                                                      
REMARK 465     GLY B     9                                                      
REMARK 465     SER B    10                                                      
REMARK 465     SER B   325                                                      
REMARK 465     ASN B   326                                                      
REMARK 465     PHE B   327                                                      
REMARK 465     ASP B   328                                                      
REMARK 465     ASP B   329                                                      
REMARK 465     TYR B   330                                                      
REMARK 465     GLU B   331                                                      
REMARK 465     GLU B   332                                                      
REMARK 465     GLU B   333                                                      
REMARK 465     GLU B   334                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER;            
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     SER A  10    OG                                                  
REMARK 470     GLN A  12    CG   CD   OE1  NE2                                  
REMARK 470     GLU A  13    CG   CD   OE1  OE2                                  
REMARK 470     SER A  14    OG                                                  
REMARK 470     LYS A  16    CG   CD   CE   NZ                                   
REMARK 470     GLU A  17    CG   CD   OE1  OE2                                  
REMARK 470     LEU A  19    CG   CD1  CD2                                       
REMARK 470     LYS A  21    CG   CD   CE   NZ                                   
REMARK 470     GLU A  24    CG   CD   OE1  OE2                                  
REMARK 470     LYS A  29    CG   CD   CE   NZ                                   
REMARK 470     ASP A  44    CG   OD1  OD2                                       
REMARK 470     ARG A  45    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ILE A  46    CD1                                                 
REMARK 470     LYS A  47    CG   CD   CE   NZ                                   
REMARK 470     THR A  51    OG1  CG2                                            
REMARK 470     VAL A  60    CG1  CG2                                            
REMARK 470     LYS A  61    CG   CD   CE   NZ                                   
REMARK 470     LYS A  63    CG   CD   CE   NZ                                   
REMARK 470     GLU A  64    CG   CD   OE1  OE2                                  
REMARK 470     LYS A  72    CG   CD   CE   NZ                                   
REMARK 470     ILE A  73    CD1                                                 
REMARK 470     LYS A  78    CG   CD   CE   NZ                                   
REMARK 470     LYS A  81    CG   CD   CE   NZ                                   
REMARK 470     LEU A  82    CG   CD1  CD2                                       
REMARK 470     LYS A  83    CG   CD   CE   NZ                                   
REMARK 470     ILE A  85    CG1  CG2  CD1                                       
REMARK 470     GLU A  86    CG   CD   OE1  OE2                                  
REMARK 470     SER A 114    OG                                                  
REMARK 470     VAL A 119    CG1  CG2                                            
REMARK 470     GLU A 127    CG   CD   OE1  OE2                                  
REMARK 470     ILE A 135    CD1                                                 
REMARK 470     SER A 139    OG                                                  
REMARK 470     HIS A 142    CG   ND1  CD2  CE1  NE2                             
REMARK 470     SER A 159    OG                                                  
REMARK 470     VAL A 191    CG1  CG2                                            
REMARK 470     ILE A 210    CD1                                                 
REMARK 470     SER A 212    OG                                                  
REMARK 470     LYS A 213    CG   CD   CE   NZ                                   
REMARK 470     ILE A 228    CD1                                                 
REMARK 470     PHE A 239    CG   CD1  CD2  CE1  CE2  CZ                         
REMARK 470     GLN A 242    CG   CD   OE1  NE2                                  
REMARK 470     GLN A 245    CG   CD   OE1  NE2                                  
REMARK 470     ILE A 246    CD1                                                 
REMARK 470     LYS A 249    CG   CD   CE   NZ                                   
REMARK 470     ILE A 250    CG1  CG2  CD1                                       
REMARK 470     SER A 252    OG                                                  
REMARK 470     LYS A 254    CG   CD   CE   NZ                                   
REMARK 470     VAL A 255    CG1  CG2                                            
REMARK 470     ARG A 256    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     SER A 263    OG                                                  
REMARK 470     ARG A 270    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ASN A 271    CG   OD1  ND2                                       
REMARK 470     VAL A 275    CG1  CG2                                            
REMARK 470     LEU A 277    CG   CD1  CD2                                       
REMARK 470     LYS A 285    CG   CD   CE   NZ                                   
REMARK 470     ILE A 291    CD1                                                 
REMARK 470     LYS A 295    CG   CD   CE   NZ                                   
REMARK 470     ILE A 303    CD1                                                 
REMARK 470     LYS A 309    CG   CD   CE   NZ                                   
REMARK 470     GLU A 311    CG   CD   OE1  OE2                                  
REMARK 470     ILE A 315    CD1                                                 
REMARK 470     LYS A 317    CG   CD   CE   NZ                                   
REMARK 470     PHE A 318    CG   CD1  CD2  CE1  CE2  CZ                         
REMARK 470     ASP A 329    CG   OD1  OD2                                       
REMARK 470     TYR A 330    CG   CD1  CD2  CE1  CE2  CZ   OH                    
REMARK 470     GLU A 332    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 333    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 334    CG   CD   OE1  OE2                                  
REMARK 470     ILE A 335    CD1                                                 
REMARK 470     ARG A 336    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     VAL A 337    CG1  CG2                                            
REMARK 470     ILE A 339    CG1  CG2  CD1                                       
REMARK 470     GLU A 341    CG   CD   OE1  OE2                                  
REMARK 470     LYS A 342    CG   CD   CE   NZ                                   
REMARK 470     THR A 348    OG1  CG2                                            
REMARK 470     GLU B  11    CG   CD   OE1  OE2                                  
REMARK 470     GLN B  12    CG   CD   OE1  NE2                                  
REMARK 470     GLU B  13    CG   CD   OE1  OE2                                  
REMARK 470     SER B  14    OG                                                  
REMARK 470     VAL B  15    CG1  CG2                                            
REMARK 470     LYS B  16    CG   CD   CE   NZ                                   
REMARK 470     GLU B  17    CG   CD   OE1  OE2                                  
REMARK 470     LYS B  21    CG   CD   CE   NZ                                   
REMARK 470     ASP B  25    CG   OD1  OD2                                       
REMARK 470     LYS B  29    CG   CD   CE   NZ                                   
REMARK 470     THR B  37    OG1  CG2                                            
REMARK 470     ARG B  45    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ILE B  46    CD1                                                 
REMARK 470     LYS B  47    CG   CD   CE   NZ                                   
REMARK 470     THR B  51    OG1  CG2                                            
REMARK 470     SER B  53    OG                                                  
REMARK 470     PHE B  54    CG   CD1  CD2  CE1  CE2  CZ                         
REMARK 470     VAL B  57    CG1  CG2                                            
REMARK 470     LEU B  59    CG   CD1  CD2                                       
REMARK 470     VAL B  60    CG1  CG2                                            
REMARK 470     LYS B  63    CG   CD   CE   NZ                                   
REMARK 470     GLU B  64    CG   CD   OE1  OE2                                  
REMARK 470     ASN B  67    CG   OD1  ND2                                       
REMARK 470     LYS B  72    CG   CD   CE   NZ                                   
REMARK 470     LEU B  74    CG   CD1  CD2                                       
REMARK 470     ASP B  75    CG   OD1  OD2                                       
REMARK 470     GLN B  77    CG   CD   OE1  NE2                                  
REMARK 470     LYS B  78    CG   CD   CE   NZ                                   
REMARK 470     VAL B  79    CG1  CG2                                            
REMARK 470     LYS B  81    CG   CD   CE   NZ                                   
REMARK 470     LEU B  82    CG   CD1  CD2                                       
REMARK 470     LYS B  83    CG   CD   CE   NZ                                   
REMARK 470     ILE B  85    CG1  CG2  CD1                                       
REMARK 470     GLU B  86    CG   CD   OE1  OE2                                  
REMARK 470     HIS B  87    CG   ND1  CD2  CE1  NE2                             
REMARK 470     SER B 109    OG                                                  
REMARK 470     SER B 114    OG                                                  
REMARK 470     HIS B 131    CG   ND1  CD2  CE1  NE2                             
REMARK 470     ARG B 133    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ILE B 135    CD1                                                 
REMARK 470     SER B 139    OG                                                  
REMARK 470     ILE B 150    CD1                                                 
REMARK 470     LEU B 173    CG   CD1  CD2                                       
REMARK 470     LEU B 198    CG   CD1  CD2                                       
REMARK 470     ILE B 210    CD1                                                 
REMARK 470     SER B 212    OG                                                  
REMARK 470     LYS B 213    CG   CD   CE   NZ                                   
REMARK 470     GLN B 242    CG   CD   OE1  NE2                                  
REMARK 470     ILE B 244    CG1  CG2  CD1                                       
REMARK 470     GLN B 245    CG   CD   OE1  NE2                                  
REMARK 470     ILE B 246    CD1                                                 
REMARK 470     GLU B 248    CG   CD   OE1  OE2                                  
REMARK 470     LYS B 249    CG   CD   CE   NZ                                   
REMARK 470     ILE B 250    CD1                                                 
REMARK 470     SER B 252    OG                                                  
REMARK 470     LYS B 254    CG   CD   CE   NZ                                   
REMARK 470     VAL B 255    CG1  CG2                                            
REMARK 470     SER B 263    OG                                                  
REMARK 470     VAL B 275    CG1  CG2                                            
REMARK 470     THR B 278    OG1  CG2                                            
REMARK 470     ASN B 283    CG   OD1  ND2                                       
REMARK 470     LEU B 284    CG   CD1  CD2                                       
REMARK 470     LYS B 285    CG   CD   CE   NZ                                   
REMARK 470     ASN B 286    CG   OD1  ND2                                       
REMARK 470     ILE B 303    CD1                                                 
REMARK 470     LYS B 309    CG   CD   CE   NZ                                   
REMARK 470     GLU B 311    CG   CD   OE1  OE2                                  
REMARK 470     ILE B 315    CD1                                                 
REMARK 470     LYS B 317    CG   CD   CE   NZ                                   
REMARK 470     PHE B 318    CG   CD1  CD2  CE1  CE2  CZ                         
REMARK 470     LYS B 319    CG   CD   CE   NZ                                   
REMARK 470     PRO B 321    CG   CD                                             
REMARK 470     THR B 324    OG1  CG2                                            
REMARK 470     ILE B 335    CG1  CG2  CD1                                       
REMARK 470     ARG B 336    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ILE B 339    CG1  CG2  CD1                                       
REMARK 470     ASN B 340    CG   OD1  ND2                                       
REMARK 470     GLU B 341    CG   CD   OE1  OE2                                  
REMARK 470     LYS B 342    CG   CD   CE   NZ                                   
REMARK 470     LYS B 345    CG   CD   CE   NZ                                   
REMARK 470     GLU B 346    CG   CD   OE1  OE2                                  
REMARK 470     GLU B 349    CG   CD   OE1  OE2                                  
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  10     -103.09    -37.85                                   
REMARK 500    GLN A  12       31.11    -92.84                                   
REMARK 500    SER A  14        4.88    -64.94                                   
REMARK 500    ASN A  36       68.84     38.24                                   
REMARK 500    ASP A  41       18.15    -69.52                                   
REMARK 500    ARG A  45       98.38    -62.74                                   
REMARK 500    HIS A  62      103.47    -59.76                                   
REMARK 500    GLU A  64      -74.73    -63.11                                   
REMARK 500    ASN A  99      103.40   -164.61                                   
REMARK 500    PRO A 101      -36.93    -39.46                                   
REMARK 500    ASP A 112     -147.43   -153.84                                   
REMARK 500    ASP A 166       30.59   -166.11                                   
REMARK 500    ASP A 184       90.29     66.16                                   
REMARK 500    LEU A 211       35.39    -71.95                                   
REMARK 500    SER A 212       35.09     21.77                                   
REMARK 500    ALA A 240     -148.75   -130.73                                   
REMARK 500    SER A 259      -30.29    -39.51                                   
REMARK 500    LEU A 277       -5.78    -58.36                                   
REMARK 500    ASN A 283       42.31   -108.54                                   
REMARK 500    HIS A 294      136.42    -39.17                                   
REMARK 500    ARG A 308       35.14     70.20                                   
REMARK 500    PHE A 314      158.07    178.81                                   
REMARK 500    GLU A 331     -159.05    -66.83                                   
REMARK 500    PHE A 347       50.83   -109.08                                   
REMARK 500    GLN B  12       33.07    -99.40                                   
REMARK 500    SER B  14        5.95    -65.39                                   
REMARK 500    ASN B  36       65.33     37.86                                   
REMARK 500    ALA B  38     -179.33   -176.91                                   
REMARK 500    ASP B  41       17.16    -68.06                                   
REMARK 500    ARG B  45       98.92    -66.95                                   
REMARK 500    GLU B  64      -76.63    -61.97                                   
REMARK 500    ASN B  99      104.15   -164.18                                   
REMARK 500    ASP B 112     -147.50   -154.44                                   
REMARK 500    ARG B 165       48.86     38.54                                   
REMARK 500    ASP B 166       29.44   -167.01                                   
REMARK 500    ASP B 184       90.08     66.18                                   
REMARK 500    LEU B 211       35.94    -72.84                                   
REMARK 500    SER B 212       35.41     21.72                                   
REMARK 500    LEU B 284     -179.38    -66.70                                   
REMARK 500    ARG B 308       33.95     70.81                                   
REMARK 500    PHE B 314      157.00    179.08                                   
REMARK 500    PHE B 318       56.93    -64.13                                   
REMARK 500    PHE B 347       42.83   -102.96                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MPD A 351                 
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MPD B 352                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1L3R   RELATED DB: PDB                                   
REMARK 900 THE SAME CATALYTIC SUBUNIT WITH ADP, ALUMINUM FLUORIDE,              
REMARK 900 MAGNESIUM IONS, AND SUBSTRATE PEPTIDE - A CLOSED                     
REMARK 900 CONFORMATION                                                         
REMARK 900 RELATED ID: 1CTP   RELATED DB: PDB                                   
REMARK 900 MAMMALIAN CATALYTIC SUBUNIT (FROM PORCINE) WITH IODINATED            
REMARK 900 PEPTIDE BOUND - AN OPEN CONFORMATION                                 
REMARK 900 RELATED ID: 1CMK   RELATED DB: PDB                                   
REMARK 900 MAMMALIAN CATALYTIC SUBUNIT (FROM PORCINE) WITH IODINATED            
REMARK 900 PEPTIDE BOUND AND A MYRISTIC ACID COVALENTLY ATTACHED - AN           
REMARK 900 OPEN CONFORMATION                                                    
REMARK 900 RELATED ID: 1ATP   RELATED DB: PDB                                   
REMARK 900 CATALYTIC SUBUNIT WITH ATP, MAGNESIUM IONS, AND PEPTIDE              
REMARK 900 INHIBITOR - A CLOSED CONFORMATION                                    
REMARK 900 RELATED ID: 1BKX   RELATED DB: PDB                                   
REMARK 900 CATALYTIC SUBUNIT WITH ADENOSINE - AN INTERMEDIATE                   
REMARK 900 CONFORMATION                                                         
DBREF  1J3H A    1   350  UNP    P05132   KAPCA_MOUSE      1    350             
DBREF  1J3H B    1   350  UNP    P05132   KAPCA_MOUSE      1    350             
SEQADV 1J3H TPO A  197  UNP  P05132    THR   197 MODIFIED RESIDUE               
SEQADV 1J3H CME A  199  UNP  P05132    CYS   199 MODIFIED RESIDUE               
SEQADV 1J3H SEP A  338  UNP  P05132    SER   338 MODIFIED RESIDUE               
SEQADV 1J3H TPO B  197  UNP  P05132    THR   197 MODIFIED RESIDUE               
SEQADV 1J3H CME B  199  UNP  P05132    CYS   199 MODIFIED RESIDUE               
SEQADV 1J3H SEP B  338  UNP  P05132    SER   338 MODIFIED RESIDUE               
SEQRES   1 A  350  GLY ASN ALA ALA ALA ALA LYS LYS GLY SER GLU GLN GLU          
SEQRES   2 A  350  SER VAL LYS GLU PHE LEU ALA LYS ALA LYS GLU ASP PHE          
SEQRES   3 A  350  LEU LYS LYS TRP GLU THR PRO SER GLN ASN THR ALA GLN          
SEQRES   4 A  350  LEU ASP GLN PHE ASP ARG ILE LYS THR LEU GLY THR GLY          
SEQRES   5 A  350  SER PHE GLY ARG VAL MET LEU VAL LYS HIS LYS GLU SER          
SEQRES   6 A  350  GLY ASN HIS TYR ALA MET LYS ILE LEU ASP LYS GLN LYS          
SEQRES   7 A  350  VAL VAL LYS LEU LYS GLN ILE GLU HIS THR LEU ASN GLU          
SEQRES   8 A  350  LYS ARG ILE LEU GLN ALA VAL ASN PHE PRO PHE LEU VAL          
SEQRES   9 A  350  LYS LEU GLU PHE SER PHE LYS ASP ASN SER ASN LEU TYR          
SEQRES  10 A  350  MET VAL MET GLU TYR VAL ALA GLY GLY GLU MET PHE SER          
SEQRES  11 A  350  HIS LEU ARG ARG ILE GLY ARG PHE SER GLU PRO HIS ALA          
SEQRES  12 A  350  ARG PHE TYR ALA ALA GLN ILE VAL LEU THR PHE GLU TYR          
SEQRES  13 A  350  LEU HIS SER LEU ASP LEU ILE TYR ARG ASP LEU LYS PRO          
SEQRES  14 A  350  GLU ASN LEU LEU ILE ASP GLN GLN GLY TYR ILE GLN VAL          
SEQRES  15 A  350  THR ASP PHE GLY PHE ALA LYS ARG VAL LYS GLY ARG THR          
SEQRES  16 A  350  TRP TPO LEU CME GLY THR PRO GLU TYR LEU ALA PRO GLU          
SEQRES  17 A  350  ILE ILE LEU SER LYS GLY TYR ASN LYS ALA VAL ASP TRP          
SEQRES  18 A  350  TRP ALA LEU GLY VAL LEU ILE TYR GLU MET ALA ALA GLY          
SEQRES  19 A  350  TYR PRO PRO PHE PHE ALA ASP GLN PRO ILE GLN ILE TYR          
SEQRES  20 A  350  GLU LYS ILE VAL SER GLY LYS VAL ARG PHE PRO SER HIS          
SEQRES  21 A  350  PHE SER SER ASP LEU LYS ASP LEU LEU ARG ASN LEU LEU          
SEQRES  22 A  350  GLN VAL ASP LEU THR LYS ARG PHE GLY ASN LEU LYS ASN          
SEQRES  23 A  350  GLY VAL ASN ASP ILE LYS ASN HIS LYS TRP PHE ALA THR          
SEQRES  24 A  350  THR ASP TRP ILE ALA ILE TYR GLN ARG LYS VAL GLU ALA          
SEQRES  25 A  350  PRO PHE ILE PRO LYS PHE LYS GLY PRO GLY ASP THR SER          
SEQRES  26 A  350  ASN PHE ASP ASP TYR GLU GLU GLU GLU ILE ARG VAL SEP          
SEQRES  27 A  350  ILE ASN GLU LYS CYS GLY LYS GLU PHE THR GLU PHE              
SEQRES   1 B  350  GLY ASN ALA ALA ALA ALA LYS LYS GLY SER GLU GLN GLU          
SEQRES   2 B  350  SER VAL LYS GLU PHE LEU ALA LYS ALA LYS GLU ASP PHE          
SEQRES   3 B  350  LEU LYS LYS TRP GLU THR PRO SER GLN ASN THR ALA GLN          
SEQRES   4 B  350  LEU ASP GLN PHE ASP ARG ILE LYS THR LEU GLY THR GLY          
SEQRES   5 B  350  SER PHE GLY ARG VAL MET LEU VAL LYS HIS LYS GLU SER          
SEQRES   6 B  350  GLY ASN HIS TYR ALA MET LYS ILE LEU ASP LYS GLN LYS          
SEQRES   7 B  350  VAL VAL LYS LEU LYS GLN ILE GLU HIS THR LEU ASN GLU          
SEQRES   8 B  350  LYS ARG ILE LEU GLN ALA VAL ASN PHE PRO PHE LEU VAL          
SEQRES   9 B  350  LYS LEU GLU PHE SER PHE LYS ASP ASN SER ASN LEU TYR          
SEQRES  10 B  350  MET VAL MET GLU TYR VAL ALA GLY GLY GLU MET PHE SER          
SEQRES  11 B  350  HIS LEU ARG ARG ILE GLY ARG PHE SER GLU PRO HIS ALA          
SEQRES  12 B  350  ARG PHE TYR ALA ALA GLN ILE VAL LEU THR PHE GLU TYR          
SEQRES  13 B  350  LEU HIS SER LEU ASP LEU ILE TYR ARG ASP LEU LYS PRO          
SEQRES  14 B  350  GLU ASN LEU LEU ILE ASP GLN GLN GLY TYR ILE GLN VAL          
SEQRES  15 B  350  THR ASP PHE GLY PHE ALA LYS ARG VAL LYS GLY ARG THR          
SEQRES  16 B  350  TRP TPO LEU CME GLY THR PRO GLU TYR LEU ALA PRO GLU          
SEQRES  17 B  350  ILE ILE LEU SER LYS GLY TYR ASN LYS ALA VAL ASP TRP          
SEQRES  18 B  350  TRP ALA LEU GLY VAL LEU ILE TYR GLU MET ALA ALA GLY          
SEQRES  19 B  350  TYR PRO PRO PHE PHE ALA ASP GLN PRO ILE GLN ILE TYR          
SEQRES  20 B  350  GLU LYS ILE VAL SER GLY LYS VAL ARG PHE PRO SER HIS          
SEQRES  21 B  350  PHE SER SER ASP LEU LYS ASP LEU LEU ARG ASN LEU LEU          
SEQRES  22 B  350  GLN VAL ASP LEU THR LYS ARG PHE GLY ASN LEU LYS ASN          
SEQRES  23 B  350  GLY VAL ASN ASP ILE LYS ASN HIS LYS TRP PHE ALA THR          
SEQRES  24 B  350  THR ASP TRP ILE ALA ILE TYR GLN ARG LYS VAL GLU ALA          
SEQRES  25 B  350  PRO PHE ILE PRO LYS PHE LYS GLY PRO GLY ASP THR SER          
SEQRES  26 B  350  ASN PHE ASP ASP TYR GLU GLU GLU GLU ILE ARG VAL SEP          
SEQRES  27 B  350  ILE ASN GLU LYS CYS GLY LYS GLU PHE THR GLU PHE              
MODRES 1J3H TPO A  197  THR  PHOSPHOTHREONINE                                   
MODRES 1J3H CME A  199  CYS  S,S-(2-HYDROXYETHYL)THIOCYSTEINE                   
MODRES 1J3H SEP A  338  SER  PHOSPHOSERINE                                      
MODRES 1J3H TPO B  197  THR  PHOSPHOTHREONINE                                   
MODRES 1J3H CME B  199  CYS  S,S-(2-HYDROXYETHYL)THIOCYSTEINE                   
MODRES 1J3H SEP B  338  SER  PHOSPHOSERINE                                      
HET    TPO  A 197      11                                                       
HET    CME  A 199      10                                                       
HET    SEP  A 338      10                                                       
HET    TPO  B 197      11                                                       
HET    CME  B 199      10                                                       
HET    SEP  B 338      10                                                       
HET    MPD  A 351       8                                                       
HET    MPD  B 352       8                                                       
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETNAM     CME S,S-(2-HYDROXYETHYL)THIOCYSTEINE                                 
HETNAM     SEP PHOSPHOSERINE                                                    
HETNAM     MPD (4S)-2-METHYL-2,4-PENTANEDIOL                                    
HETSYN     TPO PHOSPHONOTHREONINE                                               
HETSYN     SEP PHOSPHONOSERINE                                                  
FORMUL   1  TPO    2(C4 H10 N O6 P)                                             
FORMUL   1  CME    2(C5 H11 N O3 S2)                                            
FORMUL   1  SEP    2(C3 H8 N O6 P)                                              
FORMUL   3  MPD    2(C6 H14 O2)                                                 
HELIX    1   1 GLU A   17  THR A   32  1                                  16    
HELIX    2   2 GLN A   39  ASP A   41  5                                   3    
HELIX    3   3 LYS A   76  LEU A   82  1                                   7    
HELIX    4   4 GLN A   84  VAL A   98  1                                  15    
HELIX    5   5 GLU A  127  GLY A  136  1                                  10    
HELIX    6   6 SER A  139  LEU A  160  1                                  22    
HELIX    7   7 LYS A  168  GLU A  170  5                                   3    
HELIX    8   8 THR A  201  LEU A  205  5                                   5    
HELIX    9   9 ALA A  206  LEU A  211  1                                   6    
HELIX   10  10 LYS A  217  GLY A  234  1                                  18    
HELIX   11  11 GLN A  242  GLY A  253  1                                  12    
HELIX   12  12 SER A  262  LEU A  273  1                                  12    
HELIX   13  13 VAL A  288  HIS A  294  1                                   7    
HELIX   14  14 LYS A  295  ALA A  298  5                                   4    
HELIX   15  15 ASP A  301  ARG A  308  1                                   8    
HELIX   16  16 VAL B   15  THR B   32  1                                  18    
HELIX   17  17 GLN B   39  ASP B   41  5                                   3    
HELIX   18  18 LYS B   76  LEU B   82  1                                   7    
HELIX   19  19 GLN B   84  VAL B   98  1                                  15    
HELIX   20  20 GLU B  127  GLY B  136  1                                  10    
HELIX   21  21 SER B  139  LEU B  160  1                                  22    
HELIX   22  22 LYS B  168  GLU B  170  5                                   3    
HELIX   23  23 THR B  201  LEU B  205  5                                   5    
HELIX   24  24 ALA B  206  LEU B  211  1                                   6    
HELIX   25  25 LYS B  217  GLY B  234  1                                  18    
HELIX   26  26 GLN B  242  GLY B  253  1                                  12    
HELIX   27  27 SER B  262  LEU B  273  1                                  12    
HELIX   28  28 ASP B  276  ARG B  280  5                                   5    
HELIX   29  29 VAL B  288  HIS B  294  1                                   7    
HELIX   30  30 LYS B  295  ALA B  298  5                                   4    
HELIX   31  31 ASP B  301  ARG B  308  1                                   8    
SHEET    1   A 5 PHE A  43  THR A  51  0                                        
SHEET    2   A 5 ARG A  56  HIS A  62 -1  O  VAL A  57   N  GLY A  50           
SHEET    3   A 5 ASN A  67  ASP A  75 -1  O  TYR A  69   N  VAL A  60           
SHEET    4   A 5 ASN A 115  GLU A 121 -1  O  MET A 118   N  LYS A  72           
SHEET    5   A 5 LEU A 106  LYS A 111 -1  N  PHE A 110   O  TYR A 117           
SHEET    1   B 2 LEU A 162  ILE A 163  0                                        
SHEET    2   B 2 LYS A 189  ARG A 190 -1  O  LYS A 189   N  ILE A 163           
SHEET    1   C 2 LEU A 172  ILE A 174  0                                        
SHEET    2   C 2 ILE A 180  VAL A 182 -1  O  GLN A 181   N  LEU A 173           
SHEET    1   D 5 PHE B  43  ASP B  44  0                                        
SHEET    2   D 5 LEU B  59  HIS B  62 -1  O  LYS B  61   N  ASP B  44           
SHEET    3   D 5 HIS B  68  ASP B  75 -1  O  TYR B  69   N  VAL B  60           
SHEET    4   D 5 ASN B 115  GLU B 121 -1  O  LEU B 116   N  LEU B  74           
SHEET    5   D 5 LEU B 106  LYS B 111 -1  N  PHE B 108   O  VAL B 119           
SHEET    1   E 2 LEU B 162  ILE B 163  0                                        
SHEET    2   E 2 LYS B 189  ARG B 190 -1  O  LYS B 189   N  ILE B 163           
SHEET    1   F 2 LEU B 172  ILE B 174  0                                        
SHEET    2   F 2 ILE B 180  VAL B 182 -1  O  GLN B 181   N  LEU B 173           
LINK         C   TRP A 196                 N   TPO A 197     1555   1555  1.33  
LINK         C   TPO A 197                 N   LEU A 198     1555   1555  1.33  
LINK         C   LEU A 198                 N   CME A 199     1555   1555  1.33  
LINK         C   CME A 199                 N   GLY A 200     1555   1555  1.32  
LINK         C   VAL A 337                 N   SEP A 338     1555   1555  1.34  
LINK         C   SEP A 338                 N   ILE A 339     1555   1555  1.34  
LINK         C   TRP B 196                 N   TPO B 197     1555   1555  1.34  
LINK         C   TPO B 197                 N   LEU B 198     1555   1555  1.33  
LINK         C   LEU B 198                 N   CME B 199     1555   1555  1.33  
LINK         C   CME B 199                 N   GLY B 200     1555   1555  1.33  
LINK         C   VAL B 337                 N   SEP B 338     1555   1555  1.34  
LINK         C   SEP B 338                 N   ILE B 339     1555   1555  1.34  
SITE     1 AC1  6 VAL A  15  PHE A  18  PHE A 100  GLU A 155                    
SITE     2 AC1  6 LYS A 292  TYR A 306                                          
SITE     1 AC2  1 TYR B 306                                                     
CRYST1   48.776  143.601   62.809  90.00 105.71  90.00 P 1 21 1      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      0.020502  0.000000  0.005767        0.00000                         
SCALE2      0.000000  0.006964  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.016539        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system