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LongText Report for: 6eqh-pdb

Name Class
6eqh-pdb
HEADER    HYDROLASE                               12-OCT-17   6EQH              
TITLE     CRYSTAL STRUCTURE OF A POLYETHYLENE TEREPHTHALATE DEGRADING HYDROLASE 
TITLE    2 FROM IDEONELLA SAKAIENSIS IN SPACEGROUP C2221                        
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: POLY(ETHYLENE TEREPHTHALATE) HYDROLASE;                    
COMPND   3 CHAIN: A, B, C;                                                      
COMPND   4 SYNONYM: PETASE;                                                     
COMPND   5 EC: 3.1.1.101;                                                       
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: IDEONELLA SAKAIENSIS (STRAIN 201-F6);           
SOURCE   3 ORGANISM_TAXID: 1547922;                                             
SOURCE   4 GENE: ISF6_4831;                                                     
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: C41                                        
KEYWDS    PETASE, PET DEGRADATION, A/B HYDROLASE, HYDROLASE                     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    H.P.AUSTIN,M.D.ALLEN,C.W.JOHNSON,G.T.BECKHAM,J.E.MCGEEHAN             
REVDAT   1   25-APR-18 6EQH    0                                                
JRNL        AUTH   H.P.AUSTIN,M.D.ALLEN,B.DONOHOE,N.RORRER,F.KEARNS,R.SILVEIRA, 
JRNL        AUTH 2 B.POLLARD,G.DOMINICK,R.DUMAN,K.EL OMARI,V.MYKHAYLYK,         
JRNL        AUTH 3 A.WAGNER,W.MICHENER,A.AMORE,M.SKAF,M.CROWLEY,A.THORNE,       
JRNL        AUTH 4 C.JOHNSON,H.WOODCOCK,J.MCGEEHAN,G.T.BECKHAM                  
JRNL        TITL   CHARACTERIZATION AND ENGINEERING OF A PLASTIC-DEGRADING      
JRNL        TITL 2 AROMATIC POLYESTERASE                                        
JRNL        REF    PROC.NATL.ACAD.SCI.USA                     2018              
JRNL        REFN                   ESSN 1091-6490                               
JRNL        DOI    10.1073/PNAS.1718804115                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.58 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (1.12_2829: ???)                              
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 : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.58                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 43.68                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 139743                         
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.170                           
REMARK   3   R VALUE            (WORKING SET) : 0.169                           
REMARK   3   FREE R VALUE                     : 0.184                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.960                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 6926                            
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 43.6930 -  4.9072    0.99     4708   263  0.1676 0.1779        
REMARK   3     2  4.9072 -  3.8958    1.00     4529   244  0.1305 0.1568        
REMARK   3     3  3.8958 -  3.4035    1.00     4488   261  0.1409 0.1368        
REMARK   3     4  3.4035 -  3.0924    1.00     4476   207  0.1555 0.1682        
REMARK   3     5  3.0924 -  2.8708    1.00     4515   219  0.1616 0.1757        
REMARK   3     6  2.8708 -  2.7016    1.00     4443   236  0.1670 0.1810        
REMARK   3     7  2.7016 -  2.5663    1.00     4456   224  0.1648 0.1922        
REMARK   3     8  2.5663 -  2.4546    1.00     4426   245  0.1678 0.1767        
REMARK   3     9  2.4546 -  2.3601    1.00     4430   224  0.1685 0.1771        
REMARK   3    10  2.3601 -  2.2787    1.00     4423   222  0.1625 0.1693        
REMARK   3    11  2.2787 -  2.2074    1.00     4424   235  0.1674 0.1806        
REMARK   3    12  2.2074 -  2.1443    1.00     4430   239  0.1695 0.1893        
REMARK   3    13  2.1443 -  2.0879    1.00     4410   225  0.1747 0.2173        
REMARK   3    14  2.0879 -  2.0370    1.00     4409   227  0.1748 0.1811        
REMARK   3    15  2.0370 -  1.9906    1.00     4434   214  0.1709 0.1852        
REMARK   3    16  1.9906 -  1.9483    1.00     4412   213  0.1776 0.2081        
REMARK   3    17  1.9483 -  1.9093    1.00     4415   221  0.1945 0.2056        
REMARK   3    18  1.9093 -  1.8733    1.00     4391   215  0.1983 0.2403        
REMARK   3    19  1.8733 -  1.8398    1.00     4436   213  0.1924 0.2388        
REMARK   3    20  1.8398 -  1.8086    1.00     4389   213  0.2019 0.2097        
REMARK   3    21  1.8086 -  1.7795    1.00     4420   232  0.1990 0.2519        
REMARK   3    22  1.7795 -  1.7521    1.00     4358   223  0.2086 0.2394        
REMARK   3    23  1.7521 -  1.7263    1.00     4421   230  0.2284 0.2409        
REMARK   3    24  1.7263 -  1.7020    1.00     4360   217  0.2328 0.2624        
REMARK   3    25  1.7020 -  1.6790    1.00     4385   256  0.2486 0.2687        
REMARK   3    26  1.6790 -  1.6572    1.00     4378   233  0.2575 0.2796        
REMARK   3    27  1.6572 -  1.6365    1.00     4357   250  0.2756 0.2922        
REMARK   3    28  1.6365 -  1.6168    1.00     4404   222  0.2956 0.3425        
REMARK   3    29  1.6168 -  1.5980    1.00     4304   257  0.3052 0.3275        
REMARK   3    30  1.5980 -  1.5800    0.99     4386   246  0.3457 0.3455        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.180            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 22.770           
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      :  0.007           5995                                  
REMARK   3   ANGLE     :  0.826           8186                                  
REMARK   3   CHIRALITY :  0.055            904                                  
REMARK   3   PLANARITY :  0.006           1081                                  
REMARK   3   DIHEDRAL  :  2.607           4831                                  
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 6EQH COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 12-OCT-17.                  
REMARK 100 THE DEPOSITION ID IS D_1200007062.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 10-SEP-17                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : DIAMOND                            
REMARK 200  BEAMLINE                       : I03                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9763                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS3 6M                
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 139895                             
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.580                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 49.810                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 6.600                              
REMARK 200  R MERGE                    (I) : 0.04900                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 18.2000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.58                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.67                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.50                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.74200                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 2.500                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 6EQD                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 54.94                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.73                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.6M MGSO4, 0.1 M MES, PH 6.5, VAPOR     
REMARK 280  DIFFUSION, SITTING DROP, TEMPERATURE 290K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -X,Y,-Z+1/2                                             
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z                                           
REMARK 290       6555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290       7555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290       8555   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        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       82.56150            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       82.56150            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       26.35100            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000      117.06700            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       26.35100            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000      117.06700            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       82.56150            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       26.35100            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000      117.06700            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       82.56150            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       26.35100            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000      117.06700            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2, 3                                                 
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 350                                                                      
REMARK 350 BIOMOLECULE: 3                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH A 457  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 519  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH C 581  LIES ON A SPECIAL POSITION.                          
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     MET A     1                                                      
REMARK 465     ASN A     2                                                      
REMARK 465     PHE A     3                                                      
REMARK 465     PRO A     4                                                      
REMARK 465     ARG A     5                                                      
REMARK 465     ALA A     6                                                      
REMARK 465     SER A     7                                                      
REMARK 465     ARG A     8                                                      
REMARK 465     LEU A     9                                                      
REMARK 465     MET A    10                                                      
REMARK 465     GLN A    11                                                      
REMARK 465     ALA A    12                                                      
REMARK 465     ALA A    13                                                      
REMARK 465     VAL A    14                                                      
REMARK 465     LEU A    15                                                      
REMARK 465     GLY A    16                                                      
REMARK 465     GLY A    17                                                      
REMARK 465     LEU A    18                                                      
REMARK 465     MET A    19                                                      
REMARK 465     ALA A    20                                                      
REMARK 465     VAL A    21                                                      
REMARK 465     SER A    22                                                      
REMARK 465     ALA A    23                                                      
REMARK 465     ALA A    24                                                      
REMARK 465     ALA A    25                                                      
REMARK 465     THR A    26                                                      
REMARK 465     ALA A    27                                                      
REMARK 465     GLN A    28                                                      
REMARK 465     GLU A   292                                                      
REMARK 465     HIS A   293                                                      
REMARK 465     HIS A   294                                                      
REMARK 465     HIS A   295                                                      
REMARK 465     HIS A   296                                                      
REMARK 465     HIS A   297                                                      
REMARK 465     HIS A   298                                                      
REMARK 465     MET B     1                                                      
REMARK 465     ASN B     2                                                      
REMARK 465     PHE B     3                                                      
REMARK 465     PRO B     4                                                      
REMARK 465     ARG B     5                                                      
REMARK 465     ALA B     6                                                      
REMARK 465     SER B     7                                                      
REMARK 465     ARG B     8                                                      
REMARK 465     LEU B     9                                                      
REMARK 465     MET B    10                                                      
REMARK 465     GLN B    11                                                      
REMARK 465     ALA B    12                                                      
REMARK 465     ALA B    13                                                      
REMARK 465     VAL B    14                                                      
REMARK 465     LEU B    15                                                      
REMARK 465     GLY B    16                                                      
REMARK 465     GLY B    17                                                      
REMARK 465     LEU B    18                                                      
REMARK 465     MET B    19                                                      
REMARK 465     ALA B    20                                                      
REMARK 465     VAL B    21                                                      
REMARK 465     SER B    22                                                      
REMARK 465     ALA B    23                                                      
REMARK 465     ALA B    24                                                      
REMARK 465     ALA B    25                                                      
REMARK 465     THR B    26                                                      
REMARK 465     ALA B    27                                                      
REMARK 465     GLN B    28                                                      
REMARK 465     HIS B   293                                                      
REMARK 465     HIS B   294                                                      
REMARK 465     HIS B   295                                                      
REMARK 465     HIS B   296                                                      
REMARK 465     HIS B   297                                                      
REMARK 465     HIS B   298                                                      
REMARK 465     MET C     1                                                      
REMARK 465     ASN C     2                                                      
REMARK 465     PHE C     3                                                      
REMARK 465     PRO C     4                                                      
REMARK 465     ARG C     5                                                      
REMARK 465     ALA C     6                                                      
REMARK 465     SER C     7                                                      
REMARK 465     ARG C     8                                                      
REMARK 465     LEU C     9                                                      
REMARK 465     MET C    10                                                      
REMARK 465     GLN C    11                                                      
REMARK 465     ALA C    12                                                      
REMARK 465     ALA C    13                                                      
REMARK 465     VAL C    14                                                      
REMARK 465     LEU C    15                                                      
REMARK 465     GLY C    16                                                      
REMARK 465     GLY C    17                                                      
REMARK 465     LEU C    18                                                      
REMARK 465     MET C    19                                                      
REMARK 465     ALA C    20                                                      
REMARK 465     VAL C    21                                                      
REMARK 465     SER C    22                                                      
REMARK 465     ALA C    23                                                      
REMARK 465     ALA C    24                                                      
REMARK 465     ALA C    25                                                      
REMARK 465     THR C    26                                                      
REMARK 465     ALA C    27                                                      
REMARK 465     GLN C    28                                                      
REMARK 465     LEU C   291                                                      
REMARK 465     GLU C   292                                                      
REMARK 465     HIS C   293                                                      
REMARK 465     HIS C   294                                                      
REMARK 465     HIS C   295                                                      
REMARK 465     HIS C   296                                                      
REMARK 465     HIS C   297                                                      
REMARK 465     HIS C   298                                                      
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 C   325     O    HOH C   539              1.80            
REMARK 500   O    HOH A   544     O    HOH A   564              1.81            
REMARK 500   O    HOH C   479     O    HOH C   521              1.83            
REMARK 500   O    HOH A   366     O    HOH A   535              1.84            
REMARK 500   O    HOH A   425     O    HOH A   566              1.88            
REMARK 500   O    HOH A   303     O    HOH A   540              1.88            
REMARK 500   N    ARG C    59     O    HOH C   301              1.89            
REMARK 500   O    HOH A   366     O    HOH B   565              1.95            
REMARK 500   O    HOH A   494     O    HOH A   581              1.98            
REMARK 500   O    HOH C   415     O    HOH C   561              2.00            
REMARK 500   O    HOH B   338     O    HOH B   524              2.00            
REMARK 500   O    HOH B   364     O    HOH B   533              2.01            
REMARK 500   O    HOH C   414     O    HOH C   488              2.06            
REMARK 500   OE2  GLU B   204     O    HOH B   301              2.08            
REMARK 500   O    HOH A   459     O    HOH A   467              2.08            
REMARK 500   O    HOH C   447     O    HOH C   544              2.08            
REMARK 500   O    HOH A   592     O    HOH A   627              2.09            
REMARK 500   O    HOH A   367     O    HOH A   573              2.09            
REMARK 500   O    HOH B   370     O    HOH B   598              2.10            
REMARK 500   O    HOH A   392     O    HOH A   548              2.10            
REMARK 500   O    HOH C   497     O    HOH C   526              2.11            
REMARK 500   O    HOH C   465     O    HOH C   575              2.11            
REMARK 500   O    HOH B   490     O    HOH B   493              2.11            
REMARK 500   O    HOH C   301     O    HOH C   520              2.12            
REMARK 500   O    HOH B   526     O    HOH B   614              2.12            
REMARK 500   O    HOH C   338     O    HOH C   549              2.13            
REMARK 500   O    HOH C   305     O    HOH C   343              2.13            
REMARK 500   O    HOH A   573     O    HOH A   603              2.13            
REMARK 500   OE1  GLN C   119     O    HOH C   302              2.14            
REMARK 500   O    HOH C   392     O    HOH C   537              2.14            
REMARK 500   O    HOH A   480     O    HOH A   619              2.14            
REMARK 500   O    HOH B   501     O    HOH B   609              2.15            
REMARK 500   O    HOH A   301     O    HOH A   552              2.16            
REMARK 500   O    HOH B   378     O    HOH B   607              2.16            
REMARK 500   O    HOH A   302     O    HOH A   371              2.16            
REMARK 500   O    HOH B   409     O    HOH B   620              2.17            
REMARK 500   O    HOH C   331     O    HOH C   500              2.18            
REMARK 500   N    THR B    29     O    HOH B   302              2.18            
REMARK 500   O    HOH B   485     O    HOH B   580              2.18            
REMARK 500   O    HOH B   303     O    HOH B   566              2.19            
REMARK 500   OG   SER C   121     O    HOH C   303              2.19            
REMARK 500   O    HOH B   315     O    HOH B   403              2.19            
REMARK 500   O    HOH A   559     O    HOH A   587              2.19            
REMARK 500   O    HOH B   452     O    HOH B   478              2.19            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH A   504     O    HOH A   504     3757     2.02            
REMARK 500   O    HOH A   608     O    HOH A   627     3757     2.08            
REMARK 500   O    HOH C   561     O    HOH C   597     3856     2.09            
REMARK 500   O    HOH B   304     O    HOH B   346     8477     2.11            
REMARK 500   O    HOH A   592     O    HOH A   608     3757     2.16            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (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,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ARG A  53   NE  -  CZ  -  NH1 ANGL. DEV. =  -3.7 DEGREES          
REMARK 500    ARG A  53   NE  -  CZ  -  NH2 ANGL. DEV. =   4.1 DEGREES          
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    THR A  88       -3.02     69.85                                   
REMARK 500    SER A 160     -122.71     64.89                                   
REMARK 500    ALA A 183       55.19     39.34                                   
REMARK 500    SER A 214      -86.16   -132.78                                   
REMARK 500    THR B  88       -0.45     71.18                                   
REMARK 500    SER B 160     -123.10     66.39                                   
REMARK 500    SER B 214      -86.07   -133.96                                   
REMARK 500    THR C  88       -0.96     70.79                                   
REMARK 500    SER C 160     -120.35     63.08                                   
REMARK 500    SER C 214      -86.28   -138.31                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH B 642        DISTANCE =  6.22 ANGSTROMS                       
REMARK 525    HOH B 643        DISTANCE =  6.43 ANGSTROMS                       
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 6EQD   RELATED DB: PDB                                   
REMARK 900 ORIGINAL PETASE STRUCTURE                                            
DBREF1 6EQH A    1   290  UNP                  PETH_IDESA                       
DBREF2 6EQH A     A0A0K8P6T7                          1         290             
DBREF1 6EQH B    1   290  UNP                  PETH_IDESA                       
DBREF2 6EQH B     A0A0K8P6T7                          1         290             
DBREF1 6EQH C    1   290  UNP                  PETH_IDESA                       
DBREF2 6EQH C     A0A0K8P6T7                          1         290             
SEQADV 6EQH LEU A  291  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH GLU A  292  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH HIS A  293  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH HIS A  294  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH HIS A  295  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH HIS A  296  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH HIS A  297  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH HIS A  298  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH LEU B  291  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH GLU B  292  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH HIS B  293  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH HIS B  294  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH HIS B  295  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH HIS B  296  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH HIS B  297  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH HIS B  298  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH LEU C  291  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH GLU C  292  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH HIS C  293  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH HIS C  294  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH HIS C  295  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH HIS C  296  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH HIS C  297  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQADV 6EQH HIS C  298  UNP  A0A0K8P6T           EXPRESSION TAG                 
SEQRES   1 A  298  MET ASN PHE PRO ARG ALA SER ARG LEU MET GLN ALA ALA          
SEQRES   2 A  298  VAL LEU GLY GLY LEU MET ALA VAL SER ALA ALA ALA THR          
SEQRES   3 A  298  ALA GLN THR ASN PRO TYR ALA ARG GLY PRO ASN PRO THR          
SEQRES   4 A  298  ALA ALA SER LEU GLU ALA SER ALA GLY PRO PHE THR VAL          
SEQRES   5 A  298  ARG SER PHE THR VAL SER ARG PRO SER GLY TYR GLY ALA          
SEQRES   6 A  298  GLY THR VAL TYR TYR PRO THR ASN ALA GLY GLY THR VAL          
SEQRES   7 A  298  GLY ALA ILE ALA ILE VAL PRO GLY TYR THR ALA ARG GLN          
SEQRES   8 A  298  SER SER ILE LYS TRP TRP GLY PRO ARG LEU ALA SER HIS          
SEQRES   9 A  298  GLY PHE VAL VAL ILE THR ILE ASP THR ASN SER THR LEU          
SEQRES  10 A  298  ASP GLN PRO SER SER ARG SER SER GLN GLN MET ALA ALA          
SEQRES  11 A  298  LEU ARG GLN VAL ALA SER LEU ASN GLY THR SER SER SER          
SEQRES  12 A  298  PRO ILE TYR GLY LYS VAL ASP THR ALA ARG MET GLY VAL          
SEQRES  13 A  298  MET GLY TRP SER MET GLY GLY GLY GLY SER LEU ILE SER          
SEQRES  14 A  298  ALA ALA ASN ASN PRO SER LEU LYS ALA ALA ALA PRO GLN          
SEQRES  15 A  298  ALA PRO TRP ASP SER SER THR ASN PHE SER SER VAL THR          
SEQRES  16 A  298  VAL PRO THR LEU ILE PHE ALA CYS GLU ASN ASP SER ILE          
SEQRES  17 A  298  ALA PRO VAL ASN SER SER ALA LEU PRO ILE TYR ASP SER          
SEQRES  18 A  298  MET SER ARG ASN ALA LYS GLN PHE LEU GLU ILE ASN GLY          
SEQRES  19 A  298  GLY SER HIS SER CYS ALA ASN SER GLY ASN SER ASN GLN          
SEQRES  20 A  298  ALA LEU ILE GLY LYS LYS GLY VAL ALA TRP MET LYS ARG          
SEQRES  21 A  298  PHE MET ASP ASN ASP THR ARG TYR SER THR PHE ALA CYS          
SEQRES  22 A  298  GLU ASN PRO ASN SER THR ARG VAL SER ASP PHE ARG THR          
SEQRES  23 A  298  ALA ASN CYS SER LEU GLU HIS HIS HIS HIS HIS HIS              
SEQRES   1 B  298  MET ASN PHE PRO ARG ALA SER ARG LEU MET GLN ALA ALA          
SEQRES   2 B  298  VAL LEU GLY GLY LEU MET ALA VAL SER ALA ALA ALA THR          
SEQRES   3 B  298  ALA GLN THR ASN PRO TYR ALA ARG GLY PRO ASN PRO THR          
SEQRES   4 B  298  ALA ALA SER LEU GLU ALA SER ALA GLY PRO PHE THR VAL          
SEQRES   5 B  298  ARG SER PHE THR VAL SER ARG PRO SER GLY TYR GLY ALA          
SEQRES   6 B  298  GLY THR VAL TYR TYR PRO THR ASN ALA GLY GLY THR VAL          
SEQRES   7 B  298  GLY ALA ILE ALA ILE VAL PRO GLY TYR THR ALA ARG GLN          
SEQRES   8 B  298  SER SER ILE LYS TRP TRP GLY PRO ARG LEU ALA SER HIS          
SEQRES   9 B  298  GLY PHE VAL VAL ILE THR ILE ASP THR ASN SER THR LEU          
SEQRES  10 B  298  ASP GLN PRO SER SER ARG SER SER GLN GLN MET ALA ALA          
SEQRES  11 B  298  LEU ARG GLN VAL ALA SER LEU ASN GLY THR SER SER SER          
SEQRES  12 B  298  PRO ILE TYR GLY LYS VAL ASP THR ALA ARG MET GLY VAL          
SEQRES  13 B  298  MET GLY TRP SER MET GLY GLY GLY GLY SER LEU ILE SER          
SEQRES  14 B  298  ALA ALA ASN ASN PRO SER LEU LYS ALA ALA ALA PRO GLN          
SEQRES  15 B  298  ALA PRO TRP ASP SER SER THR ASN PHE SER SER VAL THR          
SEQRES  16 B  298  VAL PRO THR LEU ILE PHE ALA CYS GLU ASN ASP SER ILE          
SEQRES  17 B  298  ALA PRO VAL ASN SER SER ALA LEU PRO ILE TYR ASP SER          
SEQRES  18 B  298  MET SER ARG ASN ALA LYS GLN PHE LEU GLU ILE ASN GLY          
SEQRES  19 B  298  GLY SER HIS SER CYS ALA ASN SER GLY ASN SER ASN GLN          
SEQRES  20 B  298  ALA LEU ILE GLY LYS LYS GLY VAL ALA TRP MET LYS ARG          
SEQRES  21 B  298  PHE MET ASP ASN ASP THR ARG TYR SER THR PHE ALA CYS          
SEQRES  22 B  298  GLU ASN PRO ASN SER THR ARG VAL SER ASP PHE ARG THR          
SEQRES  23 B  298  ALA ASN CYS SER LEU GLU HIS HIS HIS HIS HIS HIS              
SEQRES   1 C  298  MET ASN PHE PRO ARG ALA SER ARG LEU MET GLN ALA ALA          
SEQRES   2 C  298  VAL LEU GLY GLY LEU MET ALA VAL SER ALA ALA ALA THR          
SEQRES   3 C  298  ALA GLN THR ASN PRO TYR ALA ARG GLY PRO ASN PRO THR          
SEQRES   4 C  298  ALA ALA SER LEU GLU ALA SER ALA GLY PRO PHE THR VAL          
SEQRES   5 C  298  ARG SER PHE THR VAL SER ARG PRO SER GLY TYR GLY ALA          
SEQRES   6 C  298  GLY THR VAL TYR TYR PRO THR ASN ALA GLY GLY THR VAL          
SEQRES   7 C  298  GLY ALA ILE ALA ILE VAL PRO GLY TYR THR ALA ARG GLN          
SEQRES   8 C  298  SER SER ILE LYS TRP TRP GLY PRO ARG LEU ALA SER HIS          
SEQRES   9 C  298  GLY PHE VAL VAL ILE THR ILE ASP THR ASN SER THR LEU          
SEQRES  10 C  298  ASP GLN PRO SER SER ARG SER SER GLN GLN MET ALA ALA          
SEQRES  11 C  298  LEU ARG GLN VAL ALA SER LEU ASN GLY THR SER SER SER          
SEQRES  12 C  298  PRO ILE TYR GLY LYS VAL ASP THR ALA ARG MET GLY VAL          
SEQRES  13 C  298  MET GLY TRP SER MET GLY GLY GLY GLY SER LEU ILE SER          
SEQRES  14 C  298  ALA ALA ASN ASN PRO SER LEU LYS ALA ALA ALA PRO GLN          
SEQRES  15 C  298  ALA PRO TRP ASP SER SER THR ASN PHE SER SER VAL THR          
SEQRES  16 C  298  VAL PRO THR LEU ILE PHE ALA CYS GLU ASN ASP SER ILE          
SEQRES  17 C  298  ALA PRO VAL ASN SER SER ALA LEU PRO ILE TYR ASP SER          
SEQRES  18 C  298  MET SER ARG ASN ALA LYS GLN PHE LEU GLU ILE ASN GLY          
SEQRES  19 C  298  GLY SER HIS SER CYS ALA ASN SER GLY ASN SER ASN GLN          
SEQRES  20 C  298  ALA LEU ILE GLY LYS LYS GLY VAL ALA TRP MET LYS ARG          
SEQRES  21 C  298  PHE MET ASP ASN ASP THR ARG TYR SER THR PHE ALA CYS          
SEQRES  22 C  298  GLU ASN PRO ASN SER THR ARG VAL SER ASP PHE ARG THR          
SEQRES  23 C  298  ALA ASN CYS SER LEU GLU HIS HIS HIS HIS HIS HIS              
FORMUL   4  HOH   *990(H2 O)                                                    
HELIX    1 AA1 THR A   39  ALA A   45  1                                   7    
HELIX    2 AA2 ARG A   90  LYS A   95  5                                   6    
HELIX    3 AA3 TRP A   96  SER A  103  1                                   8    
HELIX    4 AA4 GLN A  119  GLY A  139  1                                  21    
HELIX    5 AA5 SER A  160  ASN A  173  1                                  14    
HELIX    6 AA6 SER A  214  MET A  222  1                                   9    
HELIX    7 AA7 ASN A  246  ASP A  263  1                                  18    
HELIX    8 AA8 ASP A  265  ARG A  267  5                                   3    
HELIX    9 AA9 TYR A  268  GLU A  274  1                                   7    
HELIX   10 AB1 THR B   39  ALA B   45  1                                   7    
HELIX   11 AB2 ARG B   90  LYS B   95  5                                   6    
HELIX   12 AB3 TRP B   96  SER B  103  1                                   8    
HELIX   13 AB4 GLN B  119  GLY B  139  1                                  21    
HELIX   14 AB5 SER B  160  ASN B  173  1                                  14    
HELIX   15 AB6 SER B  214  MET B  222  1                                   9    
HELIX   16 AB7 ASN B  246  ASP B  263  1                                  18    
HELIX   17 AB8 ASP B  265  ARG B  267  5                                   3    
HELIX   18 AB9 TYR B  268  GLU B  274  1                                   7    
HELIX   19 AC1 THR C   39  ALA C   45  1                                   7    
HELIX   20 AC2 ARG C   90  LYS C   95  5                                   6    
HELIX   21 AC3 TRP C   96  SER C  103  1                                   8    
HELIX   22 AC4 GLN C  119  GLY C  139  1                                  21    
HELIX   23 AC5 SER C  160  ASN C  173  1                                  14    
HELIX   24 AC6 PRO C  210  SER C  213  5                                   4    
HELIX   25 AC7 SER C  214  MET C  222  1                                   9    
HELIX   26 AC8 ASN C  246  ASP C  263  1                                  18    
HELIX   27 AC9 ASP C  265  ARG C  267  5                                   3    
HELIX   28 AD1 TYR C  268  GLU C  274  1                                   7    
SHEET    1 AA1 6 VAL A  52  THR A  56  0                                        
SHEET    2 AA1 6 ALA A  65  PRO A  71 -1  O  VAL A  68   N  PHE A  55           
SHEET    3 AA1 6 VAL A 107  ASP A 112 -1  O  VAL A 108   N  TYR A  69           
SHEET    4 AA1 6 VAL A  78  VAL A  84  1  N  ILE A  81   O  ILE A 109           
SHEET    5 AA1 6 VAL A 149  TRP A 159  1  O  ASP A 150   N  VAL A  78           
SHEET    6 AA1 6 ALA A 178  GLN A 182  1  O  GLN A 182   N  GLY A 158           
SHEET    1 AA2 3 THR A 198  CYS A 203  0                                        
SHEET    2 AA2 3 LYS A 227  ILE A 232  1  O  GLN A 228   N  ILE A 200           
SHEET    3 AA2 3 VAL A 281  ALA A 287 -1  O  ARG A 285   N  PHE A 229           
SHEET    1 AA3 6 VAL B  52  THR B  56  0                                        
SHEET    2 AA3 6 ALA B  65  PRO B  71 -1  O  VAL B  68   N  PHE B  55           
SHEET    3 AA3 6 VAL B 107  ASP B 112 -1  O  VAL B 108   N  TYR B  69           
SHEET    4 AA3 6 VAL B  78  VAL B  84  1  N  ILE B  81   O  ILE B 109           
SHEET    5 AA3 6 VAL B 149  GLY B 158  1  O  ASP B 150   N  VAL B  78           
SHEET    6 AA3 6 ALA B 178  ALA B 179  1  O  ALA B 178   N  VAL B 156           
SHEET    1 AA4 3 THR B 198  CYS B 203  0                                        
SHEET    2 AA4 3 LYS B 227  ILE B 232  1  O  ILE B 232   N  ALA B 202           
SHEET    3 AA4 3 VAL B 281  ALA B 287 -1  O  ARG B 285   N  PHE B 229           
SHEET    1 AA5 6 VAL C  52  THR C  56  0                                        
SHEET    2 AA5 6 ALA C  65  PRO C  71 -1  O  VAL C  68   N  PHE C  55           
SHEET    3 AA5 6 VAL C 107  ASP C 112 -1  O  VAL C 108   N  TYR C  69           
SHEET    4 AA5 6 VAL C  78  VAL C  84  1  N  ILE C  81   O  ILE C 109           
SHEET    5 AA5 6 VAL C 149  TRP C 159  1  O  ASP C 150   N  VAL C  78           
SHEET    6 AA5 6 ALA C 178  GLN C 182  1  O  GLN C 182   N  GLY C 158           
SHEET    1 AA6 3 THR C 198  CYS C 203  0                                        
SHEET    2 AA6 3 LYS C 227  ILE C 232  1  O  ILE C 232   N  ALA C 202           
SHEET    3 AA6 3 VAL C 281  ALA C 287 -1  O  ARG C 285   N  PHE C 229           
SSBOND   1 CYS A  203    CYS A  239                          1555   1555  2.06  
SSBOND   2 CYS A  273    CYS A  289                          1555   1555  2.04  
SSBOND   3 CYS B  203    CYS B  239                          1555   1555  2.07  
SSBOND   4 CYS B  273    CYS B  289                          1555   1555  2.03  
SSBOND   5 CYS C  203    CYS C  239                          1555   1555  2.06  
SSBOND   6 CYS C  273    CYS C  289                          1555   1555  2.06  
CRYST1   52.702  234.134  165.123  90.00  90.00  90.00 C 2 2 21     24          
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      0.018975  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.004271  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.006056        0.00000                         
TER    1950      LEU A 291                                                      
TER    3909      GLU B 292                                                      
TER    5846      SER C 290                                                      
MASTER      509    0    0   28   27    0    0    6 6790    3   12   69          
END                                                                             

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Mail to: Nicolas Lenfant, Thierry Hotelier, Yves Bourne, Pascale Marchot and Arnaud Chatonnet.
Please cite: Lenfant 2013 Nucleic.Acids.Res. or Marchot Chatonnet 2012 Prot.Pept Lett.
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