GenomeNet

Database: PDB
Entry: 2KH2
LinkDB: 2KH2
Original site: 2KH2 
HEADER    CYTOKINE/IMMUNE SYSTEM                  23-MAR-09   2KH2              
TITLE     SOLUTION STRUCTURE OF A SCFV-IL-1B COMPLEX                            
CAVEAT     2KH2    CHIRALITY ERRORS IN MODELS 18, 24, 45, 63, 68 AND            
CAVEAT   2 2KH2     72                                                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: INTERLEUKIN-1 BETA;                                        
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: IL-1 BETA, CATABOLIN;                                       
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MOL_ID: 2;                                                           
COMPND   7 MOLECULE: SCFV;                                                      
COMPND   8 CHAIN: B;                                                            
COMPND   9 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: IL1B, IL1F2;                                                   
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET-21;                                   
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE  12 ORGANISM_COMMON: MOUSE;                                              
SOURCE  13 ORGANISM_TAXID: 10090;                                               
SOURCE  14 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  15 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  16 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  17 EXPRESSION_SYSTEM_PLASMID: PTTOD                                     
KEYWDS    SCFV, SINGLE CHAIN FV, IL-1B, ANTIBODY, CYTOKINE,                     
KEYWDS   2 INFLAMMATORY RESPONSE, MITOGEN, PYROGEN, SECRETED,                   
KEYWDS   3 CYTOKINE/IMMUNE SYSTEM COMPLEX                                       
EXPDTA    SOLUTION NMR                                                          
NUMMDL    77                                                                    
AUTHOR    I.C.WILKINSON,C.J.HALL,V.VEVERKA,F.W.MUSKETT,P.E.STEPHENS,            
AUTHOR   2 R.J.TAYLOR,A.J.HENRY,M.D.CARR                                        
REVDAT   2   24-NOV-09 2KH2    1       JRNL                                     
REVDAT   1   08-SEP-09 2KH2    0                                                
JRNL        AUTH   I.C.WILKINSON,C.J.HALL,V.VEVERKA,J.Y.SHI,                    
JRNL        AUTH 2 F.W.MUSKETT,P.E.STEPHENS,R.J.TAYLOR,A.J.HENRY,               
JRNL        AUTH 3 M.D.CARR                                                     
JRNL        TITL   HIGH RESOLUTION NMR-BASED MODEL FOR THE STRUCTURE            
JRNL        TITL 2 OF A SCFV-IL-1BETA COMPLEX: POTENTIAL FOR NMR AS A           
JRNL        TITL 3 KEY TOOL IN THERAPEUTIC ANTIBODY DESIGN AND                  
JRNL        TITL 4 DEVELOPMENT.                                                 
JRNL        REF    J.BIOL.CHEM.                  V. 284 31928 2009              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   19776018                                                     
JRNL        DOI    10.1074/JBC.M109.025304                                      
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : HADDOCK 2.0                                          
REMARK   3   AUTHORS     : UTRECHT UNIVERSITY                                   
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: REFINED AS PART OF THE HADDOCK            
REMARK   3  DOCKING PROTOCOL                                                    
REMARK   4                                                                      
REMARK   4 2KH2 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 02-APR-09.                  
REMARK 100 THE RCSB ID CODE IS RCSB101111.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 313                                
REMARK 210  PH                             : 6.5                                
REMARK 210  IONIC STRENGTH                 : 150                                
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 400-700 UM [U-13C; U-15N; U-       
REMARK 210                                   2H] IL1B, 400-700 UM SCFV, 90%     
REMARK 210                                   H2O/10% D2O; 400-700 UM [U-        
REMARK 210                                   13C; U-15N; U-2H] SCFV, 400-       
REMARK 210                                   700 UM IL1B, 90% H2O/10% D2O;      
REMARK 210                                   200-500 UM [U-15N] IL1B, 200-      
REMARK 210                                   500 UM SCFV, 90% H2O/10% D2O;      
REMARK 210                                   600 UM [U-15N] SCFV, 600 UM        
REMARK 210                                   IL1B, 90% H2O/10% D2O; 250 UM      
REMARK 210                                   [U-15N] IL1B, 250 UM SCFV, 4       
REMARK 210                                   MG/ML PF1 PHAGE, 90% H2O/10%       
REMARK 210                                   D2O; 250 UM [U-15N] SCFV, 250      
REMARK 210                                   UM IL1B, 4 MG/ML PF1 PHAGE,        
REMARK 210                                   90% H2O/10% D2O                    
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 3D CBCA(CO)        
REMARK 210                                   NH; 3D HNCO; 3D HNCA; 3D           
REMARK 210                                   HNCACB; 3D 1H-15N NOESY            
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ; 600 MHZ                   
REMARK 210  SPECTROMETER MODEL             : AVANCE; DRX                        
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : TOPSPIN 2.0, SPARKY 3.110,         
REMARK 210                                   HADDOCK 2.0                        
REMARK 210   METHOD USED                   : SIMULATED ANNEALING,               
REMARK 210                                   MOLECULAR DYNAMICS                 
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 77                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 77                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : ALL CALCULATED STRUCTURES          
REMARK 210                                   SUBMITTED                          
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   HG   CYS B   151     SG   CYS B   225              0.72            
REMARK 500  HH21  ARG B   227     HD2  ASP B   236              0.83            
REMARK 500   HG   CYS B   151     HG   CYS B   225              0.88            
REMARK 500   SG   CYS B    23     HG   CYS B    88              0.88            
REMARK 500   HE2  GLU A    83     HE   ARG A    98              0.99            
REMARK 500   SG   CYS B   151     HG   CYS B   225              1.01            
REMARK 500   HG   CYS B    23     HG   CYS B    88              1.03            
REMARK 500   HD2  ASP A    86     HZ3  LYS A    88              1.11            
REMARK 500   HE   ARG B    61     HD2  ASP B    82              1.12            
REMARK 500  HH11  ARG B   196     HD2  ASP B   219              1.14            
REMARK 500   HZ3  LYS A    55     HE2  GLU A   113              1.15            
REMARK 500   HD2  ASP A    12     HZ1  LYS A    16              1.16            
REMARK 500   HD2  ASP A    86     HG2  LYS A    88              1.23            
REMARK 500   HB2  ASP A    12    HG21  ILE A   143              1.30            
REMARK 500   HZ1  LYS B   172     HE2  GLU B   175              1.32            
REMARK 500   HE2  TYR B    49     HA   ALA B    55              1.37            
REMARK 500   HE2  PHE A    46     HE1  TRP B    92              1.37            
REMARK 500   HH   TYR A    90     HE2  GLU A    96              1.38            
REMARK 500   HD2  ASP B   162     H    SER B   182              1.39            
REMARK 500   HB2  HIS A    30     HE2  GLU A   128              1.44            
REMARK 500   H    SER A   152     HD2  ASP B   191              1.48            
REMARK 500   HB3  GLN B   168     HE1  TYR B   224              1.49            
REMARK 500  HD12  ILE B   180     HB3  ARG B   201              1.49            
REMARK 500   HB3  MET B   212    HD22  LEU B   215              1.50            
REMARK 500   H    HIS A    30     HE2  GLU A   128              1.50            
REMARK 500   HG   SER A     5     HA   SER A    45              1.50            
REMARK 500   HE2  GLU A   111     HZ1  LYS A   138              1.51            
REMARK 500   HB   ILE A   104     HG3  GLU A   111              1.51            
REMARK 500   HZ2  LYS A   103     OE1  GLU A   105              1.52            
REMARK 500   HZ3  LYS A   109     OD2  ASP A   145              1.53            
REMARK 500   HZ2  TRP B   176     HB2  TYR B   179              1.53            
REMARK 500   HB   VAL A   151     HD2  ASP B   191              1.54            
REMARK 500   HA3  GLY B    66     HA   PHE B    71              1.55            
REMARK 500  HD21  ASN B    85     HE1  TYR B    87              1.56            
REMARK 500   HB2  GLU A    96     HD2  PHE A    99              1.56            
REMARK 500   HB3  ASP A    35    HE21  GLN A    38              1.56            
REMARK 500   HD2  ASP B   162     HA   SER B   181              1.57            
REMARK 500   HZ3  LYS A    55     OE2  GLU A   113              1.57            
REMARK 500   OD2  ASP A    12     HZ1  LYS A    16              1.58            
REMARK 500  HH21  ARG B    61     OD1  ASP B    82              1.60            
REMARK 500   HG   CYS B    23     HG   CYS B    88              0.63            
REMARK 500  HH21  ARG B   227     HD2  ASP B   236              0.75            
REMARK 500   HG   CYS B   151     SG   CYS B   225              0.76            
REMARK 500   HG   CYS B   151     HG   CYS B   225              0.79            
REMARK 500   HE2  GLU A   111     HZ3  LYS A   138              0.82            
REMARK 500   HE2  GLU A    83     HE   ARG A    98              0.84            
REMARK 500   HD2  ASP A    12     HZ1  LYS A    16              0.87            
REMARK 500  HH12  ARG B   196     HD2  ASP B   219              0.92            
REMARK 500   SG   CYS B   151     HG   CYS B   225              0.94            
REMARK 500   SG   CYS B    23     HG   CYS B    88              0.94            
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS    2900 CLOSE CONTACTS                                
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500  1 SER A  21      -73.62    -78.36                                   
REMARK 500  1 GLN A  32     -158.36   -133.99                                   
REMARK 500  1 VAL A  47     -160.38    -78.45                                   
REMARK 500  1 ASN A 107     -114.48   -125.15                                   
REMARK 500  1 HIS B  30      -56.01     75.70                                   
REMARK 500  1 ASN B  31       48.91   -156.63                                   
REMARK 500  1 PRO B  40      104.38    -55.75                                   
REMARK 500  1 ALA B  51      -53.41     71.62                                   
REMARK 500  1 ALA B  84     -176.55   -171.61                                   
REMARK 500  1 SER B 186      105.87    -59.02                                   
REMARK 500  1 ALA B 221     -176.71   -178.22                                   
REMARK 500  1 GLN B 228     -155.16    -94.83                                   
REMARK 500  1 ASN B 229       -3.51   -178.14                                   
REMARK 500  1 LYS B 230     -152.83   -141.69                                   
REMARK 500  2 SER A  21      -69.60    -91.27                                   
REMARK 500  2 SER A  52     -153.02   -154.61                                   
REMARK 500  2 ASP A  54      -39.00   -144.86                                   
REMARK 500  2 ILE A 106      -89.34    -58.25                                   
REMARK 500  2 ASN A 107      -96.86   -102.50                                   
REMARK 500  2 THR A 137       70.17   -119.40                                   
REMARK 500  2 SER B  26     -132.38    -90.15                                   
REMARK 500  2 ASN B  28      101.82    -54.04                                   
REMARK 500  2 HIS B  30      -77.18     71.91                                   
REMARK 500  2 ASN B  31       70.77   -150.93                                   
REMARK 500  2 TYR B  32       54.01   -141.47                                   
REMARK 500  2 PRO B 170      105.72    -56.27                                   
REMARK 500  2 GLN B 228     -158.68    -91.58                                   
REMARK 500  2 ASN B 229       -4.60   -173.67                                   
REMARK 500  2 LYS B 230     -153.06   -144.17                                   
REMARK 500  3 SER A  21      -82.56    -75.24                                   
REMARK 500  3 SER A  52     -158.88   -150.95                                   
REMARK 500  3 ASP A  54      -32.30   -142.80                                   
REMARK 500  3 ASN A 107     -105.97   -147.00                                   
REMARK 500  3 ASN A 119        0.47     83.06                                   
REMARK 500  3 HIS B  30      -70.97     71.78                                   
REMARK 500  3 TYR B  32       57.96   -145.92                                   
REMARK 500  3 ALA B  51       12.97     58.79                                   
REMARK 500  3 LYS B  52       20.23   -161.90                                   
REMARK 500  3 ALA B  84     -177.73   -171.34                                   
REMARK 500  3 PRO B 170      106.74    -57.47                                   
REMARK 500  3 SER B 182      -70.15    -50.17                                   
REMARK 500  3 ALA B 221     -175.67    178.57                                   
REMARK 500  3 GLN B 228     -152.52   -103.04                                   
REMARK 500  3 ASN B 229        4.77   -177.85                                   
REMARK 500  3 LYS B 230     -155.60   -149.62                                   
REMARK 500  4 GLN A  15       32.68     72.41                                   
REMARK 500  4 SER A  21      -86.20    -85.44                                   
REMARK 500  4 GLN A  32     -158.13   -125.92                                   
REMARK 500  4 GLU A  64       16.86     57.35                                   
REMARK 500  4 ASN A 107     -116.32   -145.16                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS    1134 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN                            
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE                   
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500 18 SER B  76       -31.7      L          D   WRONG HAND              
REMARK 500 63 VAL A  58       -25.9      L          D   WRONG HAND              
REMARK 500 63 ALA A  59       -32.0      L          D   WRONG HAND              
REMARK 500 68 ALA A   1       -32.8      L          D   WRONG HAND              
REMARK 500 68 ARG A   4       -30.7      L          D   WRONG HAND              
REMARK 500 68 LEU A   6       -28.9      L          D   WRONG HAND              
REMARK 500 68 ASN A   7       -30.7      L          D   WRONG HAND              
REMARK 500 72 LYS B 205       -29.9      L          D   WRONG HAND              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  2KH2 A    1   153  UNP    P01584   IL1B_HUMAN     117    269             
DBREF  2KH2 B    1   254  PDB    2KH2     2KH2             1    254             
SEQRES   1 A  153  ALA PRO VAL ARG SER LEU ASN CYS THR LEU ARG ASP SER          
SEQRES   2 A  153  GLN GLN LYS SER LEU VAL MET SER GLY PRO TYR GLU LEU          
SEQRES   3 A  153  LYS ALA LEU HIS LEU GLN GLY GLN ASP MET GLU GLN GLN          
SEQRES   4 A  153  VAL VAL PHE SER MET SER PHE VAL GLN GLY GLU GLU SER          
SEQRES   5 A  153  ASN ASP LYS ILE PRO VAL ALA LEU GLY LEU LYS GLU LYS          
SEQRES   6 A  153  ASN LEU TYR LEU SER CYS VAL LEU LYS ASP ASP LYS PRO          
SEQRES   7 A  153  THR LEU GLN LEU GLU SER VAL ASP PRO LYS ASN TYR PRO          
SEQRES   8 A  153  LYS LYS LYS MET GLU LYS ARG PHE VAL PHE ASN LYS ILE          
SEQRES   9 A  153  GLU ILE ASN ASN LYS LEU GLU PHE GLU SER ALA GLN PHE          
SEQRES  10 A  153  PRO ASN TRP TYR ILE SER THR SER GLN ALA GLU ASN MET          
SEQRES  11 A  153  PRO VAL PHE LEU GLY GLY THR LYS GLY GLY GLN ASP ILE          
SEQRES  12 A  153  THR ASP PHE THR MET GLN PHE VAL SER SER                      
SEQRES   1 B  254  ASP ILE GLN MET THR GLN SER PRO SER SER LEU SER ALA          
SEQRES   2 B  254  SER VAL GLY ASP ARG VAL THR ILE THR CYS ARG THR SER          
SEQRES   3 B  254  GLY ASN ILE HIS ASN TYR LEU THR TRP TYR GLN GLN LYS          
SEQRES   4 B  254  PRO GLY LYS ALA PRO GLN LEU LEU ILE TYR ASN ALA LYS          
SEQRES   5 B  254  THR LEU ALA ASP GLY VAL PRO SER ARG PHE SER GLY SER          
SEQRES   6 B  254  GLY SER GLY THR GLN PHE THR LEU THR ILE SER SER LEU          
SEQRES   7 B  254  GLN PRO GLU ASP PHE ALA ASN TYR TYR CYS GLN HIS PHE          
SEQRES   8 B  254  TRP SER LEU PRO PHE THR PHE GLY GLN GLY THR LYS VAL          
SEQRES   9 B  254  GLU ILE LYS ARG THR GLY GLY GLY GLY SER GLY GLY GLY          
SEQRES  10 B  254  GLY SER GLY GLY GLY GLY SER GLY GLY GLY GLY SER GLU          
SEQRES  11 B  254  VAL GLN LEU VAL GLU SER GLY GLY GLY LEU VAL GLN PRO          
SEQRES  12 B  254  GLY GLY SER LEU ARG LEU SER CYS ALA ALA SER GLY PHE          
SEQRES  13 B  254  ASP PHE SER ARG TYR ASP MET SER TRP VAL ARG GLN ALA          
SEQRES  14 B  254  PRO GLY LYS ARG LEU GLU TRP VAL ALA TYR ILE SER SER          
SEQRES  15 B  254  GLY GLY GLY SER THR TYR PHE PRO ASP THR VAL LYS GLY          
SEQRES  16 B  254  ARG PHE THR ILE SER ARG ASP ASN ALA LYS ASN THR LEU          
SEQRES  17 B  254  TYR LEU GLN MET ASN SER LEU ARG ALA GLU ASP THR ALA          
SEQRES  18 B  254  VAL TYR TYR CYS ALA ARG GLN ASN LYS LYS LEU THR TRP          
SEQRES  19 B  254  PHE ASP TYR TRP GLY GLN GLY THR LEU VAL THR VAL SER          
SEQRES  20 B  254  SER HIS HIS HIS HIS HIS HIS                                  
HELIX    1   1 ASP A   35  GLN A   39  5                                   5    
HELIX    2   2 GLU A   96  ARG A   98  5                                   3    
HELIX    3   3 GLN B   79  PHE B   83  5                                   5    
HELIX    4   4 ARG B  216  THR B  220  5                                   5    
SHEET    1   A 7 SER A   5  ASP A  12  0                                        
SHEET    2   A 7 PHE A  42  PHE A  46 -1  O  MET A  44   N  LEU A   6           
SHEET    3   A 7 LYS A  55  LEU A  62 -1  O  GLY A  61   N  SER A  43           
SHEET    4   A 7 VAL A 100  GLU A 105 -1  O  PHE A 101   N  VAL A  58           
SHEET    5   A 7 LEU A 110  SER A 114 -1  O  GLU A 113   N  ASN A 102           
SHEET    6   A 7 PHE A 146  PHE A 150 -1  O  PHE A 146   N  LEU A 110           
SHEET    7   A 7 SER A   5  ASP A  12 -1  N  THR A   9   O  GLN A 149           
SHEET    1   B 3 SER A  17  MET A  20  0                                        
SHEET    2   B 3 LEU A  26  LEU A  29 -1  O  LEU A  29   N  SER A  17           
SHEET    3   B 3 MET A 130  PRO A 131 -1  O  MET A 130   N  ALA A  28           
SHEET    1   C 2 LEU A  67  LYS A  74  0                                        
SHEET    2   C 2 LYS A  77  SER A  84 -1  O  THR A  79   N  VAL A  72           
SHEET    1   D 2 TYR A 121  SER A 123  0                                        
SHEET    2   D 2 PHE A 133  GLY A 135 -1  O  PHE A 133   N  SER A 123           
SHEET    1   E 4 MET B   4  SER B   7  0                                        
SHEET    2   E 4 VAL B  19  THR B  25 -1  O  ARG B  24   N  THR B   5           
SHEET    3   E 4 GLN B  70  ILE B  75 -1  O  LEU B  73   N  ILE B  21           
SHEET    4   E 4 PHE B  62  SER B  67 -1  N  SER B  63   O  THR B  74           
SHEET    1   F 6 SER B  10  ALA B  13  0                                        
SHEET    2   F 6 THR B 102  ILE B 106  1  O  GLU B 105   N  LEU B  11           
SHEET    3   F 6 ASN B  85  HIS B  90 -1  N  TYR B  86   O  THR B 102           
SHEET    4   F 6 LEU B  33  GLN B  38 -1  N  THR B  34   O  GLN B  89           
SHEET    5   F 6 PRO B  44  TYR B  49 -1  O  ILE B  48   N  TRP B  35           
SHEET    6   F 6 THR B  53  LEU B  54 -1  O  THR B  53   N  TYR B  49           
SHEET    1   G 4 GLN B 132  SER B 136  0                                        
SHEET    2   G 4 LEU B 147  SER B 154 -1  O  SER B 150   N  SER B 136           
SHEET    3   G 4 THR B 207  MET B 212 -1  O  LEU B 210   N  LEU B 149           
SHEET    4   G 4 PHE B 197  ASP B 202 -1  N  SER B 200   O  TYR B 209           
SHEET    1   H 5 LEU B 140  VAL B 141  0                                        
SHEET    2   H 5 THR B 242  VAL B 246  1  O  THR B 245   N  VAL B 141           
SHEET    3   H 5 ALA B 221  ARG B 227 -1  N  TYR B 223   O  THR B 242           
SHEET    4   H 5 MET B 163  GLN B 168 -1  N  GLN B 168   O  VAL B 222           
SHEET    5   H 5 LEU B 174  ILE B 180 -1  O  GLU B 175   N  ARG B 167           
SHEET    1   I 4 LEU B 140  VAL B 141  0                                        
SHEET    2   I 4 THR B 242  VAL B 246  1  O  THR B 245   N  VAL B 141           
SHEET    3   I 4 ALA B 221  ARG B 227 -1  N  TYR B 223   O  THR B 242           
SHEET    4   I 4 TYR B 237  TRP B 238 -1  O  TYR B 237   N  ARG B 227           
SSBOND   1 CYS B   23    CYS B   88                          1555   1555  2.04  
SSBOND   2 CYS B  151    CYS B  225                          1555   1555  2.03  
CISPEP   1 TYR A   90    PRO A   91          1         0.09                     
CISPEP   2 SER B    7    PRO B    8          1         0.00                     
CISPEP   3 LEU B   94    PRO B   95          1        -0.04                     
CISPEP   4 TYR A   90    PRO A   91          2        -0.59                     
CISPEP   5 SER B    7    PRO B    8          2        -0.45                     
CISPEP   6 LEU B   94    PRO B   95          2        -0.12                     
CISPEP   7 TYR A   90    PRO A   91          3        -0.30                     
CISPEP   8 SER B    7    PRO B    8          3        -0.50                     
CISPEP   9 LEU B   94    PRO B   95          3        -0.17                     
CISPEP  10 TYR A   90    PRO A   91          4        -0.44                     
CISPEP  11 SER B    7    PRO B    8          4        -0.37                     
CISPEP  12 LEU B   94    PRO B   95          4        -0.30                     
CISPEP  13 TYR A   90    PRO A   91          5        -0.15                     
CISPEP  14 SER B    7    PRO B    8          5        -0.35                     
CISPEP  15 LEU B   94    PRO B   95          5         0.45                     
CISPEP  16 TYR A   90    PRO A   91          6        -0.47                     
CISPEP  17 SER B    7    PRO B    8          6        -0.26                     
CISPEP  18 LEU B   94    PRO B   95          6        -0.61                     
CISPEP  19 TYR A   90    PRO A   91          7        -0.54                     
CISPEP  20 SER B    7    PRO B    8          7        -0.44                     
CISPEP  21 LEU B   94    PRO B   95          7        -0.63                     
CISPEP  22 TYR A   90    PRO A   91          8        -0.05                     
CISPEP  23 SER B    7    PRO B    8          8        -0.51                     
CISPEP  24 LEU B   94    PRO B   95          8        -0.15                     
CISPEP  25 TYR A   90    PRO A   91          9        -0.17                     
CISPEP  26 SER B    7    PRO B    8          9        -0.47                     
CISPEP  27 LEU B   94    PRO B   95          9        -0.25                     
CISPEP  28 TYR A   90    PRO A   91         10        -0.25                     
CISPEP  29 SER B    7    PRO B    8         10        -0.35                     
CISPEP  30 LEU B   94    PRO B   95         10         0.19                     
CISPEP  31 TYR A   90    PRO A   91         11        -0.29                     
CISPEP  32 SER B    7    PRO B    8         11        -0.31                     
CISPEP  33 LEU B   94    PRO B   95         11        -0.86                     
CISPEP  34 TYR A   90    PRO A   91         12        -0.13                     
CISPEP  35 SER B    7    PRO B    8         12        -0.28                     
CISPEP  36 LEU B   94    PRO B   95         12        -0.25                     
CISPEP  37 TYR A   90    PRO A   91         13         0.00                     
CISPEP  38 SER B    7    PRO B    8         13        -0.12                     
CISPEP  39 LEU B   94    PRO B   95         13        -0.42                     
CISPEP  40 TYR A   90    PRO A   91         14         0.10                     
CISPEP  41 SER B    7    PRO B    8         14        -0.38                     
CISPEP  42 LEU B   94    PRO B   95         14        -1.11                     
CISPEP  43 TYR A   90    PRO A   91         15        -0.29                     
CISPEP  44 SER B    7    PRO B    8         15        -0.26                     
CISPEP  45 LEU B   94    PRO B   95         15        -0.10                     
CISPEP  46 TYR A   90    PRO A   91         16        -0.20                     
CISPEP  47 SER B    7    PRO B    8         16        -0.65                     
CISPEP  48 LEU B   94    PRO B   95         16        -0.66                     
CISPEP  49 TYR A   90    PRO A   91         17        -0.23                     
CISPEP  50 SER B    7    PRO B    8         17        -0.51                     
CISPEP  51 LEU B   94    PRO B   95         17        -0.09                     
CISPEP  52 TYR A   90    PRO A   91         18         0.14                     
CISPEP  53 SER B    7    PRO B    8         18        -0.64                     
CISPEP  54 LEU B   94    PRO B   95         18        -0.29                     
CISPEP  55 TYR A   90    PRO A   91         19        -0.39                     
CISPEP  56 SER B    7    PRO B    8         19        -0.47                     
CISPEP  57 LEU B   94    PRO B   95         19        -0.36                     
CISPEP  58 TYR A   90    PRO A   91         20        -0.11                     
CISPEP  59 SER B    7    PRO B    8         20        -0.38                     
CISPEP  60 LEU B   94    PRO B   95         20         0.02                     
CISPEP  61 TYR A   90    PRO A   91         21         0.08                     
CISPEP  62 SER B    7    PRO B    8         21        -0.23                     
CISPEP  63 LEU B   94    PRO B   95         21        -0.57                     
CISPEP  64 TYR A   90    PRO A   91         22        -0.51                     
CISPEP  65 SER B    7    PRO B    8         22        -0.42                     
CISPEP  66 LEU B   94    PRO B   95         22         0.03                     
CISPEP  67 TYR A   90    PRO A   91         23        -0.37                     
CISPEP  68 SER B    7    PRO B    8         23        -0.91                     
CISPEP  69 LEU B   94    PRO B   95         23        -0.25                     
CISPEP  70 TYR A   90    PRO A   91         24         0.42                     
CISPEP  71 SER B    7    PRO B    8         24        -0.29                     
CISPEP  72 LEU B   94    PRO B   95         24        -0.40                     
CISPEP  73 TYR A   90    PRO A   91         25        -0.06                     
CISPEP  74 SER B    7    PRO B    8         25        -0.37                     
CISPEP  75 LEU B   94    PRO B   95         25         0.34                     
CISPEP  76 TYR A   90    PRO A   91         26         0.18                     
CISPEP  77 SER B    7    PRO B    8         26        -0.36                     
CISPEP  78 LEU B   94    PRO B   95         26        -0.35                     
CISPEP  79 TYR A   90    PRO A   91         27         0.26                     
CISPEP  80 SER B    7    PRO B    8         27        -0.48                     
CISPEP  81 LEU B   94    PRO B   95         27        -1.48                     
CISPEP  82 TYR A   90    PRO A   91         28        -0.01                     
CISPEP  83 SER B    7    PRO B    8         28        -0.70                     
CISPEP  84 LEU B   94    PRO B   95         28        -0.52                     
CISPEP  85 TYR A   90    PRO A   91         29        -0.05                     
CISPEP  86 SER B    7    PRO B    8         29        -0.38                     
CISPEP  87 LEU B   94    PRO B   95         29        -0.60                     
CISPEP  88 TYR A   90    PRO A   91         30        -0.41                     
CISPEP  89 SER B    7    PRO B    8         30        -0.35                     
CISPEP  90 LEU B   94    PRO B   95         30        -0.26                     
CISPEP  91 TYR A   90    PRO A   91         31        -0.31                     
CISPEP  92 SER B    7    PRO B    8         31        -0.41                     
CISPEP  93 LEU B   94    PRO B   95         31        -0.64                     
CISPEP  94 TYR A   90    PRO A   91         32        -0.02                     
CISPEP  95 SER B    7    PRO B    8         32        -0.52                     
CISPEP  96 LEU B   94    PRO B   95         32        -0.36                     
CISPEP  97 TYR A   90    PRO A   91         33        -0.13                     
CISPEP  98 SER B    7    PRO B    8         33        -0.64                     
CISPEP  99 LEU B   94    PRO B   95         33         0.30                     
CISPEP 100 TYR A   90    PRO A   91         34        -0.12                     
CISPEP 101 SER B    7    PRO B    8         34        -0.28                     
CISPEP 102 LEU B   94    PRO B   95         34        -0.81                     
CISPEP 103 TYR A   90    PRO A   91         35        -0.06                     
CISPEP 104 SER B    7    PRO B    8         35        -0.60                     
CISPEP 105 LEU B   94    PRO B   95         35        -0.40                     
CISPEP 106 TYR A   90    PRO A   91         36        -0.08                     
CISPEP 107 SER B    7    PRO B    8         36        -0.48                     
CISPEP 108 LEU B   94    PRO B   95         36        -0.51                     
CISPEP 109 TYR A   90    PRO A   91         37         0.15                     
CISPEP 110 SER B    7    PRO B    8         37        -0.70                     
CISPEP 111 LEU B   94    PRO B   95         37        -0.35                     
CISPEP 112 TYR A   90    PRO A   91         38        -0.38                     
CISPEP 113 SER B    7    PRO B    8         38        -0.58                     
CISPEP 114 LEU B   94    PRO B   95         38         0.03                     
CISPEP 115 TYR A   90    PRO A   91         39        -0.15                     
CISPEP 116 SER B    7    PRO B    8         39        -0.67                     
CISPEP 117 LEU B   94    PRO B   95         39        -0.22                     
CISPEP 118 TYR A   90    PRO A   91         40        -0.44                     
CISPEP 119 SER B    7    PRO B    8         40        -0.79                     
CISPEP 120 LEU B   94    PRO B   95         40         0.01                     
CISPEP 121 TYR A   90    PRO A   91         41         0.07                     
CISPEP 122 SER B    7    PRO B    8         41        -0.51                     
CISPEP 123 LEU B   94    PRO B   95         41        -0.18                     
CISPEP 124 TYR A   90    PRO A   91         42         0.31                     
CISPEP 125 SER B    7    PRO B    8         42        -0.85                     
CISPEP 126 LEU B   94    PRO B   95         42        -0.47                     
CISPEP 127 TYR A   90    PRO A   91         43        -0.36                     
CISPEP 128 SER B    7    PRO B    8         43        -0.44                     
CISPEP 129 LEU B   94    PRO B   95         43        -0.45                     
CISPEP 130 TYR A   90    PRO A   91         44        -0.37                     
CISPEP 131 SER B    7    PRO B    8         44        -0.36                     
CISPEP 132 LEU B   94    PRO B   95         44         0.20                     
CISPEP 133 TYR A   90    PRO A   91         45        -0.22                     
CISPEP 134 SER B    7    PRO B    8         45        -0.10                     
CISPEP 135 LEU B   94    PRO B   95         45        -0.46                     
CISPEP 136 TYR A   90    PRO A   91         46        -0.16                     
CISPEP 137 SER B    7    PRO B    8         46        -0.09                     
CISPEP 138 LEU B   94    PRO B   95         46        -0.14                     
CISPEP 139 TYR A   90    PRO A   91         47        -0.49                     
CISPEP 140 SER B    7    PRO B    8         47        -0.85                     
CISPEP 141 LEU B   94    PRO B   95         47        -0.39                     
CISPEP 142 TYR A   90    PRO A   91         48        -0.32                     
CISPEP 143 SER B    7    PRO B    8         48        -0.30                     
CISPEP 144 LEU B   94    PRO B   95         48        -0.58                     
CISPEP 145 TYR A   90    PRO A   91         49        -0.40                     
CISPEP 146 SER B    7    PRO B    8         49        -0.22                     
CISPEP 147 LEU B   94    PRO B   95         49        -0.24                     
CISPEP 148 TYR A   90    PRO A   91         50         0.08                     
CISPEP 149 SER B    7    PRO B    8         50        -0.31                     
CISPEP 150 LEU B   94    PRO B   95         50        -1.16                     
CISPEP 151 TYR A   90    PRO A   91         51        -0.03                     
CISPEP 152 SER B    7    PRO B    8         51        -0.27                     
CISPEP 153 LEU B   94    PRO B   95         51        -1.09                     
CISPEP 154 TYR A   90    PRO A   91         52         0.09                     
CISPEP 155 SER B    7    PRO B    8         52        -0.21                     
CISPEP 156 LEU B   94    PRO B   95         52        -0.48                     
CISPEP 157 TYR A   90    PRO A   91         53        -0.27                     
CISPEP 158 SER B    7    PRO B    8         53        -0.14                     
CISPEP 159 LEU B   94    PRO B   95         53        -0.34                     
CISPEP 160 TYR A   90    PRO A   91         54        -0.48                     
CISPEP 161 SER B    7    PRO B    8         54        -0.46                     
CISPEP 162 LEU B   94    PRO B   95         54        -0.79                     
CISPEP 163 TYR A   90    PRO A   91         55         0.21                     
CISPEP 164 SER B    7    PRO B    8         55        -0.28                     
CISPEP 165 LEU B   94    PRO B   95         55        -0.79                     
CISPEP 166 TYR A   90    PRO A   91         56         0.41                     
CISPEP 167 SER B    7    PRO B    8         56        -0.44                     
CISPEP 168 LEU B   94    PRO B   95         56        -0.51                     
CISPEP 169 TYR A   90    PRO A   91         57        -0.11                     
CISPEP 170 SER B    7    PRO B    8         57        -0.11                     
CISPEP 171 LEU B   94    PRO B   95         57        -0.26                     
CISPEP 172 TYR A   90    PRO A   91         58        -0.63                     
CISPEP 173 SER B    7    PRO B    8         58         0.13                     
CISPEP 174 LEU B   94    PRO B   95         58        -0.32                     
CISPEP 175 TYR A   90    PRO A   91         59         0.05                     
CISPEP 176 SER B    7    PRO B    8         59        -0.26                     
CISPEP 177 LEU B   94    PRO B   95         59        -0.43                     
CISPEP 178 TYR A   90    PRO A   91         60         0.13                     
CISPEP 179 SER B    7    PRO B    8         60        -0.50                     
CISPEP 180 LEU B   94    PRO B   95         60        -1.01                     
CISPEP 181 TYR A   90    PRO A   91         61        -0.65                     
CISPEP 182 SER B    7    PRO B    8         61        -0.36                     
CISPEP 183 LEU B   94    PRO B   95         61        -0.90                     
CISPEP 184 TYR A   90    PRO A   91         62        -0.12                     
CISPEP 185 SER B    7    PRO B    8         62        -0.29                     
CISPEP 186 LEU B   94    PRO B   95         62        -0.48                     
CISPEP 187 TYR A   90    PRO A   91         63        -0.12                     
CISPEP 188 SER B    7    PRO B    8         63         0.14                     
CISPEP 189 LEU B   94    PRO B   95         63        -0.57                     
CISPEP 190 TYR A   90    PRO A   91         64         0.04                     
CISPEP 191 SER B    7    PRO B    8         64        -0.51                     
CISPEP 192 LEU B   94    PRO B   95         64         0.06                     
CISPEP 193 TYR A   90    PRO A   91         65        -0.80                     
CISPEP 194 SER B    7    PRO B    8         65         0.22                     
CISPEP 195 LEU B   94    PRO B   95         65         0.18                     
CISPEP 196 TYR A   90    PRO A   91         66        -0.45                     
CISPEP 197 SER B    7    PRO B    8         66        -0.07                     
CISPEP 198 LEU B   94    PRO B   95         66        -0.05                     
CISPEP 199 TYR A   90    PRO A   91         67         0.03                     
CISPEP 200 SER B    7    PRO B    8         67        -0.13                     
CISPEP 201 LEU B   94    PRO B   95         67        -0.29                     
CISPEP 202 TYR A   90    PRO A   91         68         0.30                     
CISPEP 203 SER B    7    PRO B    8         68        -0.40                     
CISPEP 204 LEU B   94    PRO B   95         68        -0.04                     
CISPEP 205 TYR A   90    PRO A   91         69         0.00                     
CISPEP 206 SER B    7    PRO B    8         69        -0.39                     
CISPEP 207 LEU B   94    PRO B   95         69        -0.58                     
CISPEP 208 TYR A   90    PRO A   91         70        -0.34                     
CISPEP 209 SER B    7    PRO B    8         70         0.13                     
CISPEP 210 LEU B   94    PRO B   95         70        -0.89                     
CISPEP 211 TYR A   90    PRO A   91         71         0.11                     
CISPEP 212 SER B    7    PRO B    8         71        -0.42                     
CISPEP 213 LEU B   94    PRO B   95         71        -0.38                     
CISPEP 214 TYR A   90    PRO A   91         72         0.28                     
CISPEP 215 SER B    7    PRO B    8         72        -0.50                     
CISPEP 216 LEU B   94    PRO B   95         72        -0.99                     
CISPEP 217 TYR A   90    PRO A   91         73        -0.56                     
CISPEP 218 SER B    7    PRO B    8         73        -0.03                     
CISPEP 219 LEU B   94    PRO B   95         73        -0.78                     
CISPEP 220 TYR A   90    PRO A   91         74         0.02                     
CISPEP 221 SER B    7    PRO B    8         74        -0.43                     
CISPEP 222 LEU B   94    PRO B   95         74        -0.41                     
CISPEP 223 TYR A   90    PRO A   91         75        -0.40                     
CISPEP 224 SER B    7    PRO B    8         75        -0.26                     
CISPEP 225 LEU B   94    PRO B   95         75        -0.06                     
CISPEP 226 TYR A   90    PRO A   91         76        -0.28                     
CISPEP 227 SER B    7    PRO B    8         76        -0.52                     
CISPEP 228 LEU B   94    PRO B   95         76        -0.78                     
CISPEP 229 TYR A   90    PRO A   91         77        -0.23                     
CISPEP 230 SER B    7    PRO B    8         77        -0.11                     
CISPEP 231 LEU B   94    PRO B   95         77         0.35                     
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
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      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system