GenomeNet

Database: PDB
Entry: 5T91
LinkDB: 5T91
Original site: 5T91 
HEADER    HYDROLASE                               09-SEP-16   5T91              
TITLE     CRYSTAL STRUCTURE OF B. SUBTILIS 168 GLPQ IN COMPLEX WITH BICINE      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: GLYCEROPHOSPHORYL DIESTER PHOSPHODIESTERASE;               
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 27-293;                                       
COMPND   5 SYNONYM: GLYCEROPHOSPHODIESTER PHOSPHODIESTERASE;                    
COMPND   6 EC: 3.1.4.46;                                                        
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;                              
SOURCE   3 ORGANISM_TAXID: 224308;                                              
SOURCE   4 STRAIN: 168;                                                         
SOURCE   5 GENE: GLPQ, YBED, BSU02130;                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PDEST17                                   
KEYWDS    HYDROLASE, METAL BINDING PROTEIN                                      
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    F.K.K.LI,N.C.J.STRYNADKA                                              
REVDAT   5   20-NOV-19 5T91    1       REMARK                                   
REVDAT   4   13-SEP-17 5T91    1       REMARK                                   
REVDAT   3   28-DEC-16 5T91    1       JRNL                                     
REVDAT   2   09-NOV-16 5T91    1       JRNL                                     
REVDAT   1   02-NOV-16 5T91    0                                                
JRNL        AUTH   C.L.MYERS,F.K.LI,B.M.KOO,O.M.EL-HALFAWY,S.FRENCH,C.A.GROSS,  
JRNL        AUTH 2 N.C.STRYNADKA,E.D.BROWN                                      
JRNL        TITL   IDENTIFICATION OF TWO PHOSPHATE STARVATION-INDUCED WALL      
JRNL        TITL 2 TEICHOIC ACID HYDROLASES PROVIDES FIRST INSIGHTS INTO THE    
JRNL        TITL 3 DEGRADATIVE PATHWAY OF A KEY BACTERIAL CELL WALL COMPONENT.  
JRNL        REF    J. BIOL. CHEM.                V. 291 26066 2016              
JRNL        REFN                   ESSN 1083-351X                               
JRNL        PMID   27780866                                                     
JRNL        DOI    10.1074/JBC.M116.760447                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.53 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX                                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.53                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 44.12                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 40983                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.177                           
REMARK   3   R VALUE            (WORKING SET) : 0.175                           
REMARK   3   FREE R VALUE                     : 0.211                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2043                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1  1.5900 -  1.5300    0.96        0   192  0.3100 0.3200        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : NULL                                          
REMARK   3   SHRINKAGE RADIUS   : NULL                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : NULL             
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : NULL             
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  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :   NULL           NULL                                  
REMARK   3   ANGLE     :   NULL           NULL                                  
REMARK   3   CHIRALITY :   NULL           NULL                                  
REMARK   3   PLANARITY :   NULL           NULL                                  
REMARK   3   DIHEDRAL  :   NULL           NULL                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5T91 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-SEP-16.                  
REMARK 100 THE DEPOSITION ID IS D_1000223922.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 15-OCT-15                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : CLSI                               
REMARK 200  BEAMLINE                       : 08ID-1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.984                              
REMARK 200  MONOCHROMATOR                  : DOUBLE CRYSTAL SI(111)             
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : RAYONIX MX-300                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XIA2                               
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 40983                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.530                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 44.120                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.6                               
REMARK 200  DATA REDUNDANCY                : 7.200                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 21.6000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.53                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.59                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 96.4                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.60                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.700                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: BALBES                                                
REMARK 200 STARTING MODEL: PDB ENTRY 4R70                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 44.37                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.02                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM BICINE, PH 8.5, 25% PEG6000,      
REMARK 280  VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       25.20800            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       44.12300            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       30.02000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       44.12300            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       25.20800            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       30.02000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 620 ANGSTROM**2                           
REMARK 350 SURFACE AREA OF THE COMPLEX: 11120 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -19.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A    26                                                      
REMARK 465     ALA A    27                                                      
REMARK 465     SER A    28                                                      
REMARK 465     LYS A    29                                                      
REMARK 465     GLY A    30                                                      
REMARK 465     GLY A   177                                                      
REMARK 465     LYS A   178                                                      
REMARK 465     HIS A   179                                                      
REMARK 465     SER A   180                                                      
REMARK 465     LYS A   181                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HOH A   501     O    HOH A   540              2.16            
REMARK 500   OD2  ASP A   272     O    HOH A   401              2.17            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CA A 301  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 GLU A  70   OE2                                                    
REMARK 620 2 BCN A 302   O6   84.2                                              
REMARK 620 3 BCN A 302   O21 161.5  91.2                                        
REMARK 620 4 HOH A 420   O    76.3  86.1  85.5                                  
REMARK 620 5 BCN A 302   O4   71.8 101.6 126.8 146.0                            
REMARK 620 N                    1     2     3     4                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 303  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP A  90   O                                                      
REMARK 620 2 THR A  93   O    85.9                                              
REMARK 620 3 HOH A 445   O    91.8  86.7                                        
REMARK 620 4 HOH A 534   O    83.2  87.6 172.7                                  
REMARK 620 5 HOH A 582   O    89.1 174.9  94.3  90.9                            
REMARK 620 6 HOH A 589   O   169.8  96.3  98.2  86.9  88.5                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue CA A 301                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue BCN A 302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 303                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 5T9B   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5T9C   RELATED DB: PDB                                   
DBREF  5T91 A   27   293  UNP    P37965   GLPQ_BACSU      27    293             
SEQADV 5T91 GLY A   26  UNP  P37965              EXPRESSION TAG                 
SEQRES   1 A  268  GLY ALA SER LYS GLY ASN LEU LEU SER PRO ASP ARG ILE          
SEQRES   2 A  268  LEU THR VAL ALA HIS ARG GLY ALA SER GLY TYR VAL PRO          
SEQRES   3 A  268  GLU HIS THR ILE LEU SER TYR GLU THR ALA GLN LYS MET          
SEQRES   4 A  268  LYS ALA ASP PHE ILE GLU LEU ASP LEU GLN MET THR LYS          
SEQRES   5 A  268  ASP GLY LYS LEU ILE VAL MET HIS ASP GLU LYS LEU ASP          
SEQRES   6 A  268  ARG THR THR ASN GLY MET GLY TRP VAL LYS ASP HIS THR          
SEQRES   7 A  268  LEU ALA ASP ILE LYS LYS LEU ASP ALA GLY SER TRP PHE          
SEQRES   8 A  268  ASN GLU ALA TYR PRO GLU LYS ALA LYS PRO GLN TYR VAL          
SEQRES   9 A  268  GLY LEU LYS VAL PRO THR LEU GLU GLU VAL LEU ASP ARG          
SEQRES  10 A  268  PHE GLY LYS HIS ALA ASN TYR TYR ILE GLU THR LYS SER          
SEQRES  11 A  268  PRO ASP THR TYR PRO GLY MET GLU GLU LYS LEU ILE ALA          
SEQRES  12 A  268  SER LEU GLN LYS HIS LYS LEU LEU GLY LYS HIS SER LYS          
SEQRES  13 A  268  PRO GLY GLN VAL ILE ILE GLN SER PHE SER LYS GLU SER          
SEQRES  14 A  268  LEU VAL LYS VAL HIS GLN LEU GLN PRO ASN LEU PRO THR          
SEQRES  15 A  268  VAL GLN LEU LEU GLU ALA LYS GLN MET ALA SER MET THR          
SEQRES  16 A  268  ASP ALA ALA LEU GLU GLU ILE LYS THR TYR ALA VAL GLY          
SEQRES  17 A  268  ALA GLY PRO ASP TYR LYS ALA LEU ASN GLN GLU ASN VAL          
SEQRES  18 A  268  ARG MET ILE ARG SER HIS GLY LEU LEU LEU HIS PRO TYR          
SEQRES  19 A  268  THR VAL ASN ASN GLU ALA ASP MET HIS ARG LEU LEU ASP          
SEQRES  20 A  268  TRP GLY VAL THR GLY VAL PHE THR ASN TYR PRO ASP LEU          
SEQRES  21 A  268  PHE HIS LYS VAL LYS LYS GLY TYR                              
HET     CA  A 301       1                                                       
HET    BCN  A 302      11                                                       
HET     NA  A 303       1                                                       
HETNAM      CA CALCIUM ION                                                      
HETNAM     BCN BICINE                                                           
HETNAM      NA SODIUM ION                                                       
FORMUL   2   CA    CA 2+                                                        
FORMUL   3  BCN    C6 H13 N O4                                                  
FORMUL   4   NA    NA 1+                                                        
FORMUL   5  HOH   *238(H2 O)                                                    
HELIX    1 AA1 THR A   54  MET A   64  1                                  11    
HELIX    2 AA2 TRP A   98  HIS A  102  5                                   5    
HELIX    3 AA3 THR A  103  LYS A  108  1                                   6    
HELIX    4 AA4 GLY A  113  TYR A  120  1                                   8    
HELIX    5 AA5 PRO A  121  ALA A  124  5                                   4    
HELIX    6 AA6 LYS A  125  VAL A  129  5                                   5    
HELIX    7 AA7 THR A  135  GLY A  144  1                                  10    
HELIX    8 AA8 LYS A  145  ALA A  147  5                                   3    
HELIX    9 AA9 GLY A  161  HIS A  173  1                                  13    
HELIX   10 AB1 SER A  191  GLN A  202  1                                  12    
HELIX   11 AB2 GLU A  212  SER A  218  1                                   7    
HELIX   12 AB3 THR A  220  LYS A  228  1                                   9    
HELIX   13 AB4 TYR A  238  LEU A  241  5                                   4    
HELIX   14 AB5 ASN A  242  HIS A  252  1                                  11    
HELIX   15 AB6 ASN A  263  GLY A  274  1                                  12    
HELIX   16 AB7 TYR A  282  LYS A  291  1                                  10    
SHEET    1 AA1 8 LEU A 255  LEU A 256  0                                        
SHEET    2 AA1 8 GLY A 233  PRO A 236  1  N  ALA A 234   O  LEU A 255           
SHEET    3 AA1 8 THR A 207  LEU A 211  1  N  GLN A 209   O  GLY A 235           
SHEET    4 AA1 8 VAL A 185  SER A 189  1  N  SER A 189   O  LEU A 210           
SHEET    5 AA1 8 ASN A 148  GLU A 152  1  N  TYR A 149   O  ILE A 186           
SHEET    6 AA1 8 PHE A  68  LEU A  71  1  N  ILE A  69   O  TYR A 150           
SHEET    7 AA1 8 LEU A  39  ALA A  42  1  N  ALA A  42   O  PHE A  68           
SHEET    8 AA1 8 GLY A 277  THR A 280  1  O  THR A 280   N  VAL A  41           
SHEET    1 AA2 2 LEU A  73  MET A  75  0                                        
SHEET    2 AA2 2 LEU A  81  VAL A  83 -1  O  ILE A  82   N  GLN A  74           
LINK         OE2 GLU A  70                CA    CA A 301     1555   1555  2.48  
LINK         O   ASP A  90                NA    NA A 303     1555   1555  2.45  
LINK         O   THR A  93                NA    NA A 303     1555   1555  2.41  
LINK        CA    CA A 301                 O6  BCN A 302     1555   1555  2.16  
LINK        CA    CA A 301                 O21 BCN A 302     1555   1555  2.34  
LINK        CA    CA A 301                 O   HOH A 420     1555   1555  2.34  
LINK        CA    CA A 301                 O4  BCN A 302     1555   1555  2.41  
LINK        NA    NA A 303                 O   HOH A 445     1555   1555  2.14  
LINK        NA    NA A 303                 O   HOH A 534     1555   1555  2.18  
LINK        NA    NA A 303                 O   HOH A 582     1555   1555  2.46  
LINK        NA    NA A 303                 O   HOH A 589     1555   1555  2.38  
CISPEP   1 TYR A  259    THR A  260          0       -15.23                     
SITE     1 AC1  4 HIS A  43  GLU A  70  BCN A 302  HOH A 420                    
SITE     1 AC2 12 HIS A  43  ARG A  44  GLU A  70  ASP A  72                    
SITE     2 AC2 12 HIS A  85  GLN A 188  PHE A 190  TYR A 259                    
SITE     3 AC2 12 PHE A 279   CA A 301  HOH A 420  HOH A 514                    
SITE     1 AC3  6 ASP A  90  THR A  93  HOH A 445  HOH A 534                    
SITE     2 AC3  6 HOH A 582  HOH A 589                                          
CRYST1   50.416   60.040   88.246  90.00  90.00  90.00 P 21 21 21    4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.019835  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.016656  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011332        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system