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Entry: 4DTD
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HEADER    TOXIN                                   21-FEB-12   4DTD              
TITLE     STRUCTURE AND FUNCTIONAL CHARACTERIZATION OF A VIBRIO CHOLERAE TOXIN  
TITLE    2 FROM THE MARTX/VGRG FAMILY.                                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: VGRG PROTEIN;                                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 716-1111;                                     
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE;                                
SOURCE   3 ORGANISM_TAXID: 666;                                                 
SOURCE   4 STRAIN: O395;                                                        
SOURCE   5 GENE: VC_1416, VGRG1;                                                
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PETG-20A                                  
KEYWDS    ALPHA-BETA PROTEIN, ACTIN CROSSLINKING DOMAIN (ACD), G-ACTIN, TOXIN   
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    E.DURAND,G.AUDOLY,E.DERREZ,S.SPINELLI,M.ORTIZ-LOMBARDIA,E.CASCALES,   
AUTHOR   2 D.RAOULT,C.CAMBILLAU                                                 
REVDAT   1   29-AUG-12 4DTD    0                                                
JRNL        AUTH   E.DURAND,G.AUDOLY,E.DERREZ,S.SPINELLI,M.ORTIZ-LOMBARDIA,     
JRNL        AUTH 2 E.CASCALES,D.RAOULT,C.CAMBILLAU                              
JRNL        TITL   STRUCTURE AND FUNCTIONAL CHARACTERIZATION OF A VIBRIO        
JRNL        TITL 2 CHOLERAE TOXIN FROM THE MARTX/VGRG FAMILY.                   
JRNL        REF    J.BIOL.CHEM.                               2012              
JRNL        REFN                   ESSN 1083-351X                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.50 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.9.2                                         
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 45.86                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : NULL                           
REMARK   3   NUMBER OF REFLECTIONS             : 22605                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD           : THROUGHOUT                     
REMARK   3   FREE R VALUE TEST SET SELECTION   : RANDOM                         
REMARK   3   R VALUE     (WORKING + TEST SET)  : 0.188                          
REMARK   3   R VALUE            (WORKING SET)  : 0.187                          
REMARK   3   FREE R VALUE                      : 0.213                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.110                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1154                           
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 11                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.50                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.62                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : NULL                     
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2954                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2146                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2810                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2109                   
REMARK   3   BIN FREE R VALUE                        : 0.2900                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.87                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 144                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2769                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 6                                       
REMARK   3   SOLVENT ATOMS            : 160                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 64.05                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 62.24                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -10.00660                                            
REMARK   3    B22 (A**2) : -10.00660                                            
REMARK   3    B33 (A**2) : 20.01310                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.34                
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : NULL                
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : NULL                
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : NULL                
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : NULL                
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.920                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.910                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2857   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3882   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 985    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 81     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 408    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2857   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 384    ; 5.000  ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 3396   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.18                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 2.96                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 20.15                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 12                                         
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: A 10 A 17                                              
REMARK   3    ORIGIN FOR THE GROUP (A):   34.9854   85.2508    8.3804           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0019 T22:    0.0094                                    
REMARK   3     T33:    0.0045 T12:   -0.0009                                    
REMARK   3     T13:   -0.0011 T23:    0.0035                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.1490 L22:    0.0000                                    
REMARK   3     L33:    0.0000 L12:    0.0302                                    
REMARK   3     L13:   -0.0092 L23:   -0.0820                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0004 S12:    0.0013 S13:    0.0007                     
REMARK   3     S21:    0.0040 S22:   -0.0005 S23:   -0.0003                     
REMARK   3     S31:    0.0021 S32:   -0.0008 S33:    0.0001                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: A 18 A 63                                              
REMARK   3    ORIGIN FOR THE GROUP (A):   42.1127   90.5301    9.7313           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0762 T22:    0.0383                                    
REMARK   3     T33:    0.0092 T12:   -0.0534                                    
REMARK   3     T13:    0.0024 T23:   -0.0010                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    2.5381 L22:    0.0000                                    
REMARK   3     L33:    0.0000 L12:   -0.1072                                    
REMARK   3     L13:   -0.0923 L23:    0.3158                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0077 S12:   -0.0053 S13:   -0.0389                     
REMARK   3     S21:    0.0329 S22:    0.0165 S23:    0.0088                     
REMARK   3     S31:    0.0015 S32:   -0.0346 S33:   -0.0242                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: A 64 A 88                                              
REMARK   3    ORIGIN FOR THE GROUP (A):   55.1245   87.4681   -8.0717           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0591 T22:    0.0507                                    
REMARK   3     T33:    0.0236 T12:    0.0487                                    
REMARK   3     T13:   -0.0636 T23:   -0.0819                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.4076 L22:    0.4955                                    
REMARK   3     L33:    0.9341 L12:    0.5694                                    
REMARK   3     L13:    0.4568 L23:    0.4870                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0008 S12:    0.0185 S13:   -0.0156                     
REMARK   3     S21:   -0.0158 S22:   -0.0056 S23:    0.0077                     
REMARK   3     S31:   -0.0009 S32:   -0.0104 S33:    0.0064                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: A 89 A 126                                             
REMARK   3    ORIGIN FOR THE GROUP (A):   44.8781   98.6148   11.8132           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0704 T22:    0.0501                                    
REMARK   3     T33:   -0.0051 T12:   -0.0132                                    
REMARK   3     T13:    0.0467 T23:   -0.0338                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.4154 L22:    0.3304                                    
REMARK   3     L33:    1.1583 L12:   -1.1413                                    
REMARK   3     L13:    0.6122 L23:   -0.2086                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0001 S12:   -0.0492 S13:    0.0145                     
REMARK   3     S21:   -0.0013 S22:   -0.0083 S23:   -0.0134                     
REMARK   3     S31:   -0.0046 S32:   -0.0629 S33:    0.0083                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: A 127 A 153                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   54.7848   92.8268    9.1320           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0291 T22:    0.0225                                    
REMARK   3     T33:    0.0103 T12:    0.0054                                    
REMARK   3     T13:   -0.0496 T23:   -0.0584                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.5100 L22:    0.0002                                    
REMARK   3     L33:    0.0000 L12:   -0.8149                                    
REMARK   3     L13:    0.2001 L23:    0.5904                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0070 S12:   -0.0235 S13:   -0.0217                     
REMARK   3     S21:    0.0072 S22:   -0.0128 S23:   -0.0032                     
REMARK   3     S31:   -0.0011 S32:    0.0040 S33:    0.0058                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: A 154 A 180                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   43.3511   99.7839    0.6172           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0604 T22:    0.0293                                    
REMARK   3     T33:   -0.0175 T12:    0.0368                                    
REMARK   3     T13:    0.0285 T23:    0.0432                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.8305 L22:    0.2844                                    
REMARK   3     L33:    1.3005 L12:   -0.1464                                    
REMARK   3     L13:    2.3296 L23:   -1.1314                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0041 S12:   -0.0049 S13:    0.0278                     
REMARK   3     S21:   -0.0066 S22:   -0.0115 S23:   -0.0127                     
REMARK   3     S31:   -0.0028 S32:   -0.0286 S33:    0.0074                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: A 181 A 216                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   10.0810   91.3101   12.9354           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.1319 T22:    0.1625                                    
REMARK   3     T33:   -0.0282 T12:    0.0476                                    
REMARK   3     T13:    0.0486 T23:    0.0160                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.8541 L22:    0.0000                                    
REMARK   3     L33:    0.8466 L12:   -0.4275                                    
REMARK   3     L13:   -0.7434 L23:    0.1644                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0030 S12:   -0.0040 S13:    0.0104                     
REMARK   3     S21:   -0.0066 S22:   -0.0023 S23:    0.0115                     
REMARK   3     S31:    0.0030 S32:    0.0078 S33:   -0.0007                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: A 217 A 246                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   10.9281   85.0554    6.3434           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.1058 T22:    0.1199                                    
REMARK   3     T33:   -0.0246 T12:    0.0799                                    
REMARK   3     T13:    0.0084 T23:    0.0699                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    2.1316 L22:    0.2171                                    
REMARK   3     L33:    0.2238 L12:   -1.6644                                    
REMARK   3     L13:    1.2502 L23:   -1.4322                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0101 S12:   -0.0041 S13:   -0.0024                     
REMARK   3     S21:    0.0200 S22:   -0.0217 S23:    0.0056                     
REMARK   3     S31:    0.0180 S32:   -0.0063 S33:    0.0116                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: A 247 A 279                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   20.0079   85.1268   -8.5924           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0726 T22:    0.1075                                    
REMARK   3     T33:   -0.0339 T12:    0.1362                                    
REMARK   3     T13:    0.0125 T23:    0.0459                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.0961 L22:    0.0173                                    
REMARK   3     L33:    0.1146 L12:   -0.4344                                    
REMARK   3     L13:   -0.6758 L23:    0.7723                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0008 S12:   -0.0004 S13:   -0.0183                     
REMARK   3     S21:   -0.0023 S22:   -0.0018 S23:   -0.0080                     
REMARK   3     S31:    0.0108 S32:    0.0135 S33:    0.0026                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: A 280 A 329                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   12.0559   77.9882    4.7985           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0703 T22:    0.1128                                    
REMARK   3     T33:   -0.0403 T12:    0.0998                                    
REMARK   3     T13:    0.0214 T23:    0.0968                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.1891 L22:    0.0000                                    
REMARK   3     L33:    0.9083 L12:   -0.9801                                    
REMARK   3     L13:   -0.7863 L23:   -0.9087                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0065 S12:    0.0056 S13:   -0.0255                     
REMARK   3     S21:    0.0155 S22:   -0.0195 S23:    0.0082                     
REMARK   3     S31:    0.0450 S32:   -0.0106 S33:    0.0130                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: A 330 A 353                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   26.2987   84.5268   15.6485           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0285 T22:    0.0828                                    
REMARK   3     T33:   -0.0493 T12:    0.0417                                    
REMARK   3     T13:   -0.0183 T23:    0.0629                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.2825 L22:    0.0000                                    
REMARK   3     L33:    0.0000 L12:   -0.4993                                    
REMARK   3     L13:    0.0848 L23:   -0.8121                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0047 S12:    0.0220 S13:   -0.0024                     
REMARK   3     S21:    0.0174 S22:   -0.0071 S23:   -0.0054                     
REMARK   3     S31:    0.0153 S32:   -0.0056 S33:    0.0024                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: A 354 A 354                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   31.2556  104.1530    9.8240           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0143 T22:    0.0244                                    
REMARK   3     T33:   -0.0027 T12:    0.0247                                    
REMARK   3     T13:    0.0022 T23:    0.0067                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.1073 L22:    0.0152                                    
REMARK   3     L33:    0.0784 L12:   -0.1232                                    
REMARK   3     L13:    0.0522 L23:   -0.0113                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0003 S12:   -0.0020 S13:    0.0016                     
REMARK   3     S21:   -0.0010 S22:    0.0013 S23:    0.0010                     
REMARK   3     S31:   -0.0047 S32:   -0.0014 S33:   -0.0010                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4DTD COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-FEB-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB070757.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 16-DEC-11                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.3                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SOLEIL                             
REMARK 200  BEAMLINE                       : PROXIMA 1                          
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97918                            
REMARK 200  MONOCHROMATOR                  : KIRKPATRICK-BAEZ PAIR OF BI-       
REMARK 200                                   MORPH MIRRORS PLUS CHANNEL CUT     
REMARK 200                                   CRYOGENICALLY COOLED               
REMARK 200                                   MONOCHROMATOR CRYSTAL              
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : PSI PILATUS 6M                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : NULL                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 22710                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.500                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 49.100                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 17.300                             
REMARK 200  R MERGE                    (I) : 0.07000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 27.2000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.50                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.63                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 17.00                              
REMARK 200  R MERGE FOR SHELL          (I) : 0.56000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 5.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD                          
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 65.42                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.56                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: MIXING 300 NL OF PROTEIN AT 13MG/ML      
REMARK 280  WITH 100 NL OF 2.17 M AMSO4, 0.1 M BI-TRIS PH 7.0 , VAPOR           
REMARK 280  DIFFUSION, SITTING DROP, TEMPERATURE 293K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 2 2                         
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   -Y,X,Z+3/4                                              
REMARK 290       4555   Y,-X,Z+1/4                                              
REMARK 290       5555   -X,Y,-Z                                                 
REMARK 290       6555   X,-Y,-Z+1/2                                             
REMARK 290       7555   Y,X,-Z+1/4                                              
REMARK 290       8555   -Y,-X,-Z+3/4                                            
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       38.26000            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       57.39000            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       19.13000            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       38.26000            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       19.13000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       57.39000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 3110 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 29260 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -8.0 KCAL/MOL                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   2  0.000000 -1.000000  0.000000      128.08000            
REMARK 350   BIOMT2   2 -1.000000  0.000000  0.000000      128.08000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000      -19.13000            
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     ASN A   -11                                                      
REMARK 465     ALA A   -10                                                      
REMARK 465     GLN A    -9                                                      
REMARK 465     PRO A    -8                                                      
REMARK 465     ASN A    -7                                                      
REMARK 465     LEU A    -6                                                      
REMARK 465     GLY A    -5                                                      
REMARK 465     ARG A    -4                                                      
REMARK 465     SER A    -3                                                      
REMARK 465     GLU A   355                                                      
REMARK 465     SER A   356                                                      
REMARK 465     THR A   357                                                      
REMARK 465     THR A   358                                                      
REMARK 465     LYS A   359                                                      
REMARK 465     SER A   360                                                      
REMARK 465     GLU A   361                                                      
REMARK 465     VAL A   362                                                      
REMARK 465     LYS A   363                                                      
REMARK 465     LEU A   364                                                      
REMARK 465     LEU A   365                                                      
REMARK 465     ASP A   366                                                      
REMARK 465     GLN A   367                                                      
REMARK 465     PHE A   368                                                      
REMARK 465     ASP A   369                                                      
REMARK 465     PRO A   370                                                      
REMARK 465     MSE A   371                                                      
REMARK 465     LYS A   372                                                      
REMARK 465     ARG A   373                                                      
REMARK 465     LYS A   374                                                      
REMARK 465     THR A   375                                                      
REMARK 465     VAL A   376                                                      
REMARK 465     ILE A   377                                                      
REMARK 465     GLN A   378                                                      
REMARK 465     GLN A   379                                                      
REMARK 465     VAL A   380                                                      
REMARK 465     GLU A   381                                                      
REMARK 465     SER A   382                                                      
REMARK 465     LEU A   383                                                      
REMARK 465     VAL A   384                                                      
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    LYS A  10      -57.51   -127.75                                   
REMARK 500    ASP A  51      -94.63   -117.03                                   
REMARK 500    ASN A  68      -80.91    -50.11                                   
REMARK 500    SER A 175       19.00     52.85                                   
REMARK 500    ASN A 238     -118.31     52.07                                   
REMARK 500    GLU A 264      -58.49     70.01                                   
REMARK 500    ALA A 317       67.08   -154.71                                   
REMARK 500    HIS A 319      111.31    -39.35                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN                            
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE                   
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500    LYS A  10        24.3      L          L   OUTSIDE RANGE           
REMARK 500    LYS A 291        23.6      L          L   OUTSIDE RANGE           
REMARK 500    HIS A 319        24.6      L          L   OUTSIDE RANGE           
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 A 559        DISTANCE =  5.70 ANGSTROMS                       
REMARK 525    HOH A 563        DISTANCE =  5.39 ANGSTROMS                       
REMARK 525    HOH A 568        DISTANCE =  7.20 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 401                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4DTF   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4DTH   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4DTL   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4DTQ   RELATED DB: PDB                                   
DBREF  4DTD A  -11   384  UNP    Q9KS45   Q9KS45_VIBCH   716   1111             
SEQRES   1 A  396  ASN ALA GLN PRO ASN LEU GLY ARG SER THR LYS ALA THR          
SEQRES   2 A  396  PRO ASP PHE PRO THR HIS PHE PRO LYS SER SER ILE GLY          
SEQRES   3 A  396  ILE GLU ASN GLU LEU ALA GLY LEU VAL VAL ALA MSE PRO          
SEQRES   4 A  396  ALA ASN SER ALA GLN LYS PHE GLY TYR VAL LYS SER ALA          
SEQRES   5 A  396  GLN GLY ASP ALA LEU PHE MSE LEU THR LYS ASP MSE ASN          
SEQRES   6 A  396  GLN GLY SER TYR GLN ARG PRO PRO SER LEU GLN ASP GLY          
SEQRES   7 A  396  LYS ASN TYR GLN ASN TRP GLN THR HIS THR VAL GLU LEU          
SEQRES   8 A  396  VAL SER TYR PRO CYS GLU MSE ASP ASP LYS ALA ALA VAL          
SEQRES   9 A  396  GLU THR ARG LYS GLN ALA MSE LEU TRP LEU ALA THR HIS          
SEQRES  10 A  396  PHE THR THR HIS ILE ASP GLN SER ASN HIS GLN PRO LEU          
SEQRES  11 A  396  ALA PRO ILE GLN SER GLU ASP GLY ARG PHE VAL ILE GLU          
SEQRES  12 A  396  ILE THR ASN ALA LYS HIS VAL ILE ALA ALA GLY ASN GLY          
SEQRES  13 A  396  ILE SER ALA GLU SER GLN GLY GLN THR ILE THR MSE THR          
SEQRES  14 A  396  PRO SER GLY GLN GLN ALA THR VAL GLY VAL ALA ALA LYS          
SEQRES  15 A  396  GLY PHE GLY THR SER ALA THR PRO GLU LEU ARG LEU LEU          
SEQRES  16 A  396  GLU SER ALA PRO TRP TYR GLN LYS SER LEU LYS SER GLN          
SEQRES  17 A  396  PHE ALA SER LEU THR SER ALA GLU ASN LEU ASP ASP LYS          
SEQRES  18 A  396  GLU LEU ALA ALA ASN VAL PHE ALA TYR LEU THR SER ILE          
SEQRES  19 A  396  TYR LEU LYS THR ALA GLU LEU ALA LYS LYS PHE GLY ILE          
SEQRES  20 A  396  TYR ILE ASN GLU TRP ASP PRO MSE SER GLU GLN ILE THR          
SEQRES  21 A  396  PRO ASN ALA ASN GLY LEU THR ASP PRO LYS VAL LYS ASN          
SEQRES  22 A  396  ALA TRP GLU ILE LEU PRO ARG THR LYS PRO SER LYS ILE          
SEQRES  23 A  396  VAL GLU ILE LEU SER LYS SER ASP ALA LYS ALA VAL MSE          
SEQRES  24 A  396  LYS HIS ILE LYS PRO GLN LEU GLN SER ARG TYR SER GLU          
SEQRES  25 A  396  SER LEU SER LYS ASN VAL PHE GLN TYR PHE GLN ASP GLY          
SEQRES  26 A  396  GLY GLU VAL ALA GLY HIS GLY ILE ASN ASN ALA THR VAL          
SEQRES  27 A  396  GLY ASP LYS HIS SER PRO GLU LEU ALA ILE LEU PHE GLU          
SEQRES  28 A  396  PHE ARG THR VAL PRO ASN GLU LEU GLN SER TYR LEU PRO          
SEQRES  29 A  396  LYS THR GLU SER THR THR LYS SER GLU VAL LYS LEU LEU          
SEQRES  30 A  396  ASP GLN PHE ASP PRO MSE LYS ARG LYS THR VAL ILE GLN          
SEQRES  31 A  396  GLN VAL GLU SER LEU VAL                                      
MODRES 4DTD MSE A   26  MET  SELENOMETHIONINE                                   
MODRES 4DTD MSE A   47  MET  SELENOMETHIONINE                                   
MODRES 4DTD MSE A   52  MET  SELENOMETHIONINE                                   
MODRES 4DTD MSE A   86  MET  SELENOMETHIONINE                                   
MODRES 4DTD MSE A   99  MET  SELENOMETHIONINE                                   
MODRES 4DTD MSE A  156  MET  SELENOMETHIONINE                                   
MODRES 4DTD MSE A  243  MET  SELENOMETHIONINE                                   
MODRES 4DTD MSE A  287  MET  SELENOMETHIONINE                                   
HET    MSE  A  26       8                                                       
HET    MSE  A  47       8                                                       
HET    MSE  A  52       8                                                       
HET    MSE  A  86       8                                                       
HET    MSE  A  99       8                                                       
HET    MSE  A 156       8                                                       
HET    MSE  A 243       8                                                       
HET    MSE  A 287       8                                                       
HET    GOL  A 401       6                                                       
HETNAM     MSE SELENOMETHIONINE                                                 
HETNAM     GOL GLYCEROL                                                         
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   1  MSE    8(C5 H11 N O2 SE)                                            
FORMUL   2  GOL    C3 H8 O3                                                     
FORMUL   3  HOH   *160(H2 O)                                                    
HELIX    1   1 PRO A   60  GLN A   64  5                                   5    
HELIX    2   2 ASP A   88  SER A  113  1                                  26    
HELIX    3   3 LYS A  170  PHE A  172  5                                   3    
HELIX    4   4 THR A  177  SER A  185  1                                   9    
HELIX    5   5 SER A  192  THR A  201  1                                  10    
HELIX    6   6 ASP A  208  GLY A  234  1                                  27    
HELIX    7   7 ASP A  241  GLN A  246  5                                   6    
HELIX    8   8 ASP A  256  GLU A  264  1                                   9    
HELIX    9   9 LYS A  270  LEU A  278  5                                   9    
HELIX   10  10 SER A  279  SER A  296  1                                  18    
HELIX   11  11 SER A  299  ASP A  312  1                                  14    
HELIX   12  12 LEU A  347  LEU A  351  5                                   5    
SHEET    1   A10 VAL A 138  ALA A 141  0                                        
SHEET    2   A10 LEU A  22  PRO A  27 -1  N  ALA A  25   O  VAL A 138           
SHEET    3   A10 TRP A  72  SER A  81 -1  O  GLN A  73   N  MSE A  26           
SHEET    4   A10 ALA A  44  SER A  56 -1  N  GLN A  54   O  THR A  74           
SHEET    5   A10 LYS A  33  SER A  39 -1  N  GLY A  35   O  LEU A  48           
SHEET    6   A10 PHE A 128  ILE A 132 -1  O  GLU A 131   N  TYR A  36           
SHEET    7   A10 HIS A   7  PHE A   8  0                                        
SHEET    8   A10 THR A 325  GLY A 327  1  O  GLY A 327   N  PHE A   8           
SHEET    9   A10 PRO A 332  PHE A 340 -1  O  GLU A 333   N  VAL A 326           
SHEET   10   A10 ILE A 265  PRO A 267 -1  N  LEU A 266   O  GLU A 339           
SHEET    1   B 3 GLN A 161  ALA A 168  0                                        
SHEET    2   B 3 SER A  11  GLU A  18 -1  N  SER A  12   O  GLY A 166           
SHEET    3   B 3 CYS A  84  GLU A  85 -1  O  CYS A  84   N  ILE A  13           
LINK         C   ALA A  25                 N   MSE A  26     1555   1555  1.32  
LINK         C   MSE A  26                 N   PRO A  27     1555   1555  1.35  
LINK         C   PHE A  46                 N   MSE A  47     1555   1555  1.32  
LINK         C   MSE A  47                 N   LEU A  48     1555   1555  1.33  
LINK         C   ASP A  51                 N   MSE A  52     1555   1555  1.33  
LINK         C   MSE A  52                 N   ASN A  53     1555   1555  1.34  
LINK         C   GLU A  85                 N   MSE A  86     1555   1555  1.34  
LINK         C   MSE A  86                 N   ASP A  87     1555   1555  1.34  
LINK         C   ALA A  98                 N   MSE A  99     1555   1555  1.34  
LINK         C   MSE A  99                 N   LEU A 100     1555   1555  1.36  
LINK         C   THR A 155                 N   MSE A 156     1555   1555  1.35  
LINK         C   MSE A 156                 N   THR A 157     1555   1555  1.32  
LINK         C   PRO A 242                 N   MSE A 243     1555   1555  1.35  
LINK         C   MSE A 243                 N   SER A 244     1555   1555  1.36  
LINK         C   VAL A 286                 N   MSE A 287     1555   1555  1.34  
LINK         C   MSE A 287                 N   LYS A 288     1555   1555  1.35  
SITE     1 AC1  6 LYS A  50  GLY A  55  SER A  56  HIS A  75                    
SITE     2 AC1  6 HOH A 535  HOH A 641                                          
CRYST1  128.080  128.080   76.520  90.00  90.00  90.00 P 43 2 2      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      0.007808  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007808  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013068        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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