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Database: PDB
Entry: 4AMH
LinkDB: 4AMH
Original site: 4AMH 
HEADER    STRUCTURAL PROTEIN                      10-MAR-12   4AMH              
TITLE     INFLUENCE OF CIRCULAR PERMUTATION ON THE FOLDING PATHWAY OF A PDZ     
TITLE    2 DOMAIN                                                               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: DISKS LARGE HOMOLOG 1;                                     
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: PDZ2 DOMAIN;                                               
COMPND   5 SYNONYM: SYNAPSE-ASSOCIATED PROTEIN 97, SAP-97, SAP97, HDLG;         
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   8 EXPRESSION_SYSTEM_VARIANT: PLYSS;                                    
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PRSET-CPSAP97-PDZ2-I342W-C378A            
KEYWDS    PERMUTATION, PROTEIN FOLDING, STRUCTURAL PROTEIN                      
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    G.HULTQVIST,A.S.PUNEKAR,C.N.CHI,M.SELMER,S.GIANNI,P.JEMTH             
REVDAT   3   08-MAY-19 4AMH    1       REMARK                                   
REVDAT   2   12-DEC-12 4AMH    1       JRNL                                     
REVDAT   1   05-DEC-12 4AMH    0                                                
JRNL        AUTH   G.HULTQVIST,A.S.PUNEKAR,A.MORRONE,C.N.CHI,A.ENGSTROM,        
JRNL        AUTH 2 M.SELMER,S.GIANNI,P.JEMTH                                    
JRNL        TITL   TOLERANCE OF PROTEIN FOLDING TO A CIRCULAR PERMUTATION IN A  
JRNL        TITL 2 PDZ DOMAIN                                                   
JRNL        REF    PLOS ONE                      V.   7 50055 2012              
JRNL        REFN                   ESSN 1932-6203                               
JRNL        PMID   23185531                                                     
JRNL        DOI    10.1371/JOURNAL.PONE.0050055                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.30 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE)                               
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) : 2.30                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 41.32                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 2.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 10415                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.222                           
REMARK   3   R VALUE            (WORKING SET) : 0.220                           
REMARK   3   FREE R VALUE                     : 0.268                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 521                             
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 41.3307 -  3.6506    0.99     2529   133  0.1825 0.1926        
REMARK   3     2  3.6506 -  2.8978    1.00     2465   129  0.2294 0.3106        
REMARK   3     3  2.8978 -  2.5316    1.00     2461   130  0.2641 0.3048        
REMARK   3     4  2.5316 -  2.3002    0.99     2436   127  0.2898 0.4151        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.20                                          
REMARK   3   SHRINKAGE RADIUS   : 0.98                                          
REMARK   3   K_SOL              : 0.33                                          
REMARK   3   B_SOL              : 34.82                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.400            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 31.550           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 32.75                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 40.37                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -10.15410                                            
REMARK   3    B22 (A**2) : 23.74600                                             
REMARK   3    B33 (A**2) : -13.59200                                            
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : -6.02820                                             
REMARK   3    B23 (A**2) : 0.00000                                              
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      :  0.008           1418                                  
REMARK   3   ANGLE     :  1.264           1905                                  
REMARK   3   CHIRALITY :  0.076            217                                  
REMARK   3   PLANARITY :  0.004            240                                  
REMARK   3   DIHEDRAL  : 15.658            519                                  
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 4AMH COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 10-MAR-12.                  
REMARK 100 THE DEPOSITION ID IS D_1290051525.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 03-SEP-11                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID23-2                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.8726                             
REMARK 200  MONOCHROMATOR                  : SI (111) MONOCHROMATOR             
REMARK 200  OPTICS                         : PT COATED MIRRORS                  
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 225 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 10415                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.300                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 41.300                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.100                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.4                               
REMARK 200  DATA REDUNDANCY                : 3.710                              
REMARK 200  R MERGE                    (I) : 0.08000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 13.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.30                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.35                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.74                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.65000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.200                              
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: PDB ENTRY 2X7Z                                       
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 52.00                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.60                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: SITTING DROP VAPOR DIFFUSION, 0.1 M      
REMARK 280  MES PH 6.0, 2.4 M AMMONIUM SULFATE, PH 7.5, VAPOR DIFFUSION,        
REMARK 280  SITTING DROP                                                        
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
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        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       53.45000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       21.80000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       53.45000            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       21.80000            
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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 A2015  LIES ON A SPECIAL POSITION.                          
REMARK 400                                                                      
REMARK 400 COMPOUND                                                             
REMARK 400 ENGINEERED RESIDUE IN CHAIN A, ILE 342 TO TRP                        
REMARK 400 ENGINEERED RESIDUE IN CHAIN A, CYS 378 TO ALA                        
REMARK 400 ENGINEERED RESIDUE IN CHAIN B, ILE 342 TO TRP                        
REMARK 400 ENGINEERED RESIDUE IN CHAIN B, CYS 378 TO ALA                        
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     HIS A     2                                                      
REMARK 465     HIS A     3                                                      
REMARK 465     HIS A     4                                                      
REMARK 465     HIS A     5                                                      
REMARK 465     HIS A     6                                                      
REMARK 465     LEU A     7                                                      
REMARK 465     VAL A     8                                                      
REMARK 465     PRO A     9                                                      
REMARK 465     ARG A    10                                                      
REMARK 465     GLY A    11                                                      
REMARK 465     PRO A   106                                                      
REMARK 465     MET B     1                                                      
REMARK 465     HIS B     2                                                      
REMARK 465     HIS B     3                                                      
REMARK 465     HIS B     4                                                      
REMARK 465     HIS B     5                                                      
REMARK 465     HIS B     6                                                      
REMARK 465     LEU B     7                                                      
REMARK 465     VAL B     8                                                      
REMARK 465     PRO B     9                                                      
REMARK 465     ARG B    10                                                      
REMARK 465     GLY B    11                                                      
REMARK 465     SER B    12                                                      
REMARK 465     GLY B   105                                                      
REMARK 465     PRO B   106                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ASN A  25       46.16   -150.06                                   
REMARK 500    ASN A  61     -114.05     57.36                                   
REMARK 500    ASN A  79       56.98    -96.72                                   
REMARK 500    SER A  81     -153.28   -106.70                                   
REMARK 500    ASN B  25       47.37   -157.84                                   
REMARK 500    ASN B  61     -125.43     52.93                                   
REMARK 500    GLU B  67       48.67     70.80                                   
REMARK 500    SER B  81     -154.49    -83.75                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE TRS A 1106                
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 1107                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1PDR   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE THIRD PDZ DOMAIN FROM THE HUMANHOMOLOG OF   
REMARK 900 DISCS LARGE PROTEIN                                                  
REMARK 900 RELATED ID: 2X7Z   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE SAP97 PDZ2 I342W C378A MUTANT PROTEIN       
REMARK 900 DOMAIN                                                               
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 THIS IS A ENGINEERED CHIMERIC PROTEIN. THE AUTHORS HAVE              
REMARK 999 USED RECOMBINANT TECHNIQUE (CIRCULAR PERMUTATION) TO                 
REMARK 999 INTRODUCED NEW N AND C TERMINI IN THE PDZ2 DOMAIN OF SAP97           
REMARK 999 PROTEIN. THE EXPRESSION TAG INCLUDES A THROMBIN CLEAVAGE             
REMARK 999 SITE.                                                                
DBREF  4AMH A   13    91  UNP    Q12959   DLG1_HUMAN     327    405             
DBREF  4AMH A   95   106  UNP    Q12959   DLG1_HUMAN     315    326             
DBREF  4AMH B   13    91  UNP    Q12959   DLG1_HUMAN     327    405             
DBREF  4AMH B   95   106  UNP    Q12959   DLG1_HUMAN     315    326             
SEQADV 4AMH MET A    1  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH HIS A    2  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH HIS A    3  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH HIS A    4  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH HIS A    5  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH HIS A    6  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH LEU A    7  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH VAL A    8  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH PRO A    9  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH ARG A   10  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH GLY A   11  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH SER A   12  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH TRP A   28  UNP  Q12959    ILE   342 ENGINEERED MUTATION            
SEQADV 4AMH ALA A   64  UNP  Q12959    CYS   378 ENGINEERED MUTATION            
SEQADV 4AMH GLY A   92  UNP  Q12959              LINKER                         
SEQADV 4AMH SER A   93  UNP  Q12959              LINKER                         
SEQADV 4AMH GLY A   94  UNP  Q12959              LINKER                         
SEQADV 4AMH MET B    1  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH HIS B    2  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH HIS B    3  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH HIS B    4  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH HIS B    5  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH HIS B    6  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH LEU B    7  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH VAL B    8  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH PRO B    9  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH ARG B   10  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH GLY B   11  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH SER B   12  UNP  Q12959              EXPRESSION TAG                 
SEQADV 4AMH TRP B   28  UNP  Q12959    ILE   342 ENGINEERED MUTATION            
SEQADV 4AMH ALA B   64  UNP  Q12959    CYS   378 ENGINEERED MUTATION            
SEQADV 4AMH GLY B   92  UNP  Q12959              LINKER                         
SEQADV 4AMH SER B   93  UNP  Q12959              LINKER                         
SEQADV 4AMH GLY B   94  UNP  Q12959              LINKER                         
SEQRES   1 A  106  MET HIS HIS HIS HIS HIS LEU VAL PRO ARG GLY SER LYS          
SEQRES   2 A  106  GLY LEU GLY PHE SER ILE ALA GLY GLY VAL GLY ASN GLN          
SEQRES   3 A  106  HIS TRP PRO GLY ASP ASN SER ILE TYR VAL THR LYS ILE          
SEQRES   4 A  106  ILE GLU GLY GLY ALA ALA HIS LYS ASP GLY LYS LEU GLN          
SEQRES   5 A  106  ILE GLY ASP LYS LEU LEU ALA VAL ASN ASN VAL ALA LEU          
SEQRES   6 A  106  GLU GLU VAL THR HIS GLU GLU ALA VAL THR ALA LEU LYS          
SEQRES   7 A  106  ASN THR SER ASP PHE VAL TYR LEU LYS VAL ALA LYS PRO          
SEQRES   8 A  106  GLY SER GLY GLU LYS ILE MET GLU ILE LYS LEU ILE LYS          
SEQRES   9 A  106  GLY PRO                                                      
SEQRES   1 B  106  MET HIS HIS HIS HIS HIS LEU VAL PRO ARG GLY SER LYS          
SEQRES   2 B  106  GLY LEU GLY PHE SER ILE ALA GLY GLY VAL GLY ASN GLN          
SEQRES   3 B  106  HIS TRP PRO GLY ASP ASN SER ILE TYR VAL THR LYS ILE          
SEQRES   4 B  106  ILE GLU GLY GLY ALA ALA HIS LYS ASP GLY LYS LEU GLN          
SEQRES   5 B  106  ILE GLY ASP LYS LEU LEU ALA VAL ASN ASN VAL ALA LEU          
SEQRES   6 B  106  GLU GLU VAL THR HIS GLU GLU ALA VAL THR ALA LEU LYS          
SEQRES   7 B  106  ASN THR SER ASP PHE VAL TYR LEU LYS VAL ALA LYS PRO          
SEQRES   8 B  106  GLY SER GLY GLU LYS ILE MET GLU ILE LYS LEU ILE LYS          
SEQRES   9 B  106  GLY PRO                                                      
HET    TRS  A1106       8                                                       
HET    GOL  A1107       6                                                       
HETNAM     TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL                         
HETNAM     GOL GLYCEROL                                                         
HETSYN     TRS TRIS BUFFER                                                      
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   3  TRS    C4 H12 N O3 1+                                               
FORMUL   4  GOL    C3 H8 O3                                                     
FORMUL   5  HOH   *53(H2 O)                                                     
HELIX    1   1 GLY A   43  GLY A   49  1                                   7    
HELIX    2   2 THR A   69  ASN A   79  1                                  11    
HELIX    3   3 GLY B   43  GLY B   49  1                                   7    
HELIX    4   4 THR B   69  ASN B   79  1                                  11    
SHEET    1  AA 4 PHE A  17  GLY A  21  0                                        
SHEET    2  AA 4 ILE A  34  ILE A  39 -1  O  TYR A  35   N  ALA A  20           
SHEET    3  AA 4 LYS A  56  VAL A  60 -1  O  LEU A  57   N  ILE A  34           
SHEET    4  AA 4 VAL A  63  ALA A  64  1  O  VAL A  63   N  VAL A  60           
SHEET    1  AB 5 PHE A  17  GLY A  21  0                                        
SHEET    2  AB 5 ILE A  34  ILE A  39 -1  O  TYR A  35   N  ALA A  20           
SHEET    3  AB 5 LYS A  56  VAL A  60 -1  O  LEU A  57   N  ILE A  34           
SHEET    4  AB 5 PHE A  83  ALA A  89 -1  O  LYS A  87   N  LEU A  58           
SHEET    5  AB 5 ILE A  97  ILE A 103 -1  O  MET A  98   N  VAL A  88           
SHEET    1  AC 2 VAL A  63  ALA A  64  0                                        
SHEET    2  AC 2 LYS A  56  VAL A  60  1  O  VAL A  60   N  VAL A  63           
SHEET    1  BA 4 PHE B  17  GLY B  21  0                                        
SHEET    2  BA 4 ILE B  34  ILE B  39 -1  O  TYR B  35   N  ALA B  20           
SHEET    3  BA 4 LYS B  56  VAL B  60 -1  O  LEU B  57   N  ILE B  34           
SHEET    4  BA 4 VAL B  63  ALA B  64  1  O  VAL B  63   N  VAL B  60           
SHEET    1  BB 5 PHE B  17  GLY B  21  0                                        
SHEET    2  BB 5 ILE B  34  ILE B  39 -1  O  TYR B  35   N  ALA B  20           
SHEET    3  BB 5 LYS B  56  VAL B  60 -1  O  LEU B  57   N  ILE B  34           
SHEET    4  BB 5 PHE B  83  ALA B  89 -1  O  LYS B  87   N  LEU B  58           
SHEET    5  BB 5 MET B  98  ILE B 103 -1  O  MET B  98   N  VAL B  88           
SHEET    1  BC 2 VAL B  63  ALA B  64  0                                        
SHEET    2  BC 2 LYS B  56  VAL B  60  1  O  VAL B  60   N  VAL B  63           
CISPEP   1 LYS B   13    GLY B   14          0        -6.42                     
CISPEP   2 GLY B   94    GLU B   95          0        14.16                     
SITE     1 AC1  6 HIS A  27  GLN A  52  HOH A2004  HOH A2005                    
SITE     2 AC1  6 HOH A2031  PRO B  29                                          
SITE     1 AC2  8 PRO A  29  SER A  93  GLY A  94  ALA B  20                    
SITE     2 AC2  8 GLY B  21  ASN B  25  GLN B  26  HIS B  27                    
CRYST1  106.900   43.600   51.700  90.00 103.70  90.00 C 1 2 1       8          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.009355  0.000000  0.002280        0.00000                         
SCALE2      0.000000  0.022936  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.019909        0.00000                         
MTRIX1   1  0.078200  0.428600  0.900100        2.65660    1                    
MTRIX2   1 -0.353200 -0.832400  0.427100       32.33490    1                    
MTRIX3   1  0.932300 -0.351300  0.086300       16.51320    1                    
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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