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Database: PDB
Entry: 4E1D
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HEADER    TOXIN                                   06-MAR-12   4E1D              
TITLE     STRUCTURE OF A VGRG VIBRIO CHOLERAE TOXIN ACD DOMAIN IN COMPLEX WITH  
TITLE    2 ADP AND MN++                                                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: VGRG PROTEIN;                                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: VIBRIO CHOLERAE VGRG1 ACD (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: PETG20A                               
KEYWDS    ALPHA BETA PROTEIN, G-ACTIN CROSS-LINKING TOXIN, G-ACTIN (SUBSTRATE), 
KEYWDS   2 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 4E1D    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 THE VIBRIO      
JRNL        TITL 2 CHOLERAE TOXIN FROM THE VGRG/MARTX FAMILY.                   
JRNL        REF    J.BIOL.CHEM.                               2012              
JRNL        REFN                   ESSN 1083-351X                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.49 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.2                                        
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) : 2.49                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 45.39                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 22761                          
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)  : 0.223                          
REMARK   3   R VALUE            (WORKING SET)  : 0.222                          
REMARK   3   FREE R VALUE                      : 0.241                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 4.180                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 951                            
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) : 2.49                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.61                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 98.81                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2920                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2317                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2799                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2304                   
REMARK   3   BIN FREE R VALUE                        : 0.2615                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.14                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 121                      
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            : 2757                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 44                                      
REMARK   3   SOLVENT ATOMS            : 136                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 43.43                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 30.88                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -5.49870                                             
REMARK   3    B22 (A**2) : -5.49870                                             
REMARK   3    B33 (A**2) : 10.99740                                             
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) : 0.36                
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) : 0.29                
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      : 0.825                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.801                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2885   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3927   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 990    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 80     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 422    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2885   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : 0      ; 5.000  ; SEMIHARMONIC        
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 385    ; 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   : 3326   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.008                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.06                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 2.47                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 19.44                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 13                                         
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: { A|0 - A|17 }                                         
REMARK   3    ORIGIN FOR THE GROUP (A):   34.4052   89.1664   16.5802           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0061 T22:    0.0171                                    
REMARK   3     T33:    0.0137 T12:    0.0048                                    
REMARK   3     T13:    0.0014 T23:    0.0204                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.2548 L22:    0.2619                                    
REMARK   3     L33:    0.1581 L12:    0.2312                                    
REMARK   3     L13:    0.1600 L23:   -0.2428                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0007 S12:   -0.0017 S13:   -0.0026                     
REMARK   3     S21:    0.0080 S22:    0.0019 S23:   -0.0039                     
REMARK   3     S31:    0.0024 S32:   -0.0066 S33:   -0.0026                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: { A|18 - A|53 }                                        
REMARK   3    ORIGIN FOR THE GROUP (A):   46.0951   89.9733    6.2790           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0518 T22:    0.0135                                    
REMARK   3     T33:    0.0272 T12:   -0.0164                                    
REMARK   3     T13:   -0.0090 T23:    0.0197                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.5591 L22:    0.0000                                    
REMARK   3     L33:    0.0000 L12:   -0.1479                                    
REMARK   3     L13:   -0.2740 L23:    0.2767                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0000 S12:   -0.0094 S13:    0.0006                     
REMARK   3     S21:    0.0158 S22:    0.0043 S23:    0.0009                     
REMARK   3     S31:   -0.0017 S32:   -0.0048 S33:   -0.0043                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: { A|54 - A|78 }                                        
REMARK   3    ORIGIN FOR THE GROUP (A):   55.2347   88.0492   -7.2223           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0317 T22:   -0.0088                                    
REMARK   3     T33:    0.0180 T12:   -0.0199                                    
REMARK   3     T13:    0.0092 T23:   -0.0081                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0344 L22:    0.1186                                    
REMARK   3     L33:    0.0000 L12:    0.0439                                    
REMARK   3     L13:   -0.1146 L23:   -0.0197                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0002 S12:    0.0060 S13:   -0.0066                     
REMARK   3     S21:   -0.0023 S22:    0.0050 S23:   -0.0003                     
REMARK   3     S31:   -0.0024 S32:    0.0068 S33:   -0.0048                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: { A|79 - A|116 }                                       
REMARK   3    ORIGIN FOR THE GROUP (A):   46.4972   98.5248   11.3811           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0398 T22:    0.0088                                    
REMARK   3     T33:    0.0019 T12:   -0.0021                                    
REMARK   3     T13:   -0.0105 T23:    0.0117                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0010 L22:    0.0033                                    
REMARK   3     L33:    0.0073 L12:   -0.2173                                    
REMARK   3     L13:    0.2039 L23:   -0.1842                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0012 S12:   -0.0215 S13:    0.0081                     
REMARK   3     S21:    0.0152 S22:   -0.0015 S23:   -0.0074                     
REMARK   3     S31:   -0.0049 S32:   -0.0263 S33:    0.0002                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: { A|117 - A|143 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   54.1639   93.1939    9.5281           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0246 T22:    0.0143                                    
REMARK   3     T33:    0.0044 T12:   -0.0001                                    
REMARK   3     T13:   -0.0017 T23:   -0.0065                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.1414 L22:    0.0000                                    
REMARK   3     L33:    0.0004 L12:   -0.3474                                    
REMARK   3     L13:   -0.1336 L23:    0.0290                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0005 S12:   -0.0130 S13:   -0.0039                     
REMARK   3     S21:    0.0134 S22:   -0.0011 S23:   -0.0020                     
REMARK   3     S31:   -0.0017 S32:    0.0020 S33:    0.0006                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: { A|144 - A|170 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   40.7538   99.1257    2.9213           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0259 T22:   -0.0097                                    
REMARK   3     T33:    0.0105 T12:   -0.0121                                    
REMARK   3     T13:    0.0119 T23:    0.0253                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.1848 L22:    0.0090                                    
REMARK   3     L33:    0.1118 L12:   -0.1632                                    
REMARK   3     L13:    0.4357 L23:   -0.4619                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0008 S12:   -0.0105 S13:   -0.0024                     
REMARK   3     S21:   -0.0051 S22:    0.0035 S23:   -0.0124                     
REMARK   3     S31:   -0.0032 S32:   -0.0158 S33:   -0.0044                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: { A|171 - A|206 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):    9.2846   91.3206   13.2702           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0647 T22:    0.0512                                    
REMARK   3     T33:    0.0055 T12:    0.0100                                    
REMARK   3     T13:    0.0036 T23:    0.0051                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.3729 L22:    0.0000                                    
REMARK   3     L33:    0.1947 L12:   -0.1454                                    
REMARK   3     L13:   -0.1217 L23:    0.0427                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0012 S12:   -0.0082 S13:    0.0002                     
REMARK   3     S21:    0.0051 S22:    0.0000 S23:    0.0038                     
REMARK   3     S31:   -0.0072 S32:   -0.0039 S33:   -0.0012                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: { A|207 - A|236 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   12.4122   85.7006    4.0558           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0801 T22:    0.0222                                    
REMARK   3     T33:    0.0140 T12:    0.0139                                    
REMARK   3     T13:   -0.0083 T23:    0.0128                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.3834 L22:    0.0000                                    
REMARK   3     L33:    0.0004 L12:   -0.9379                                    
REMARK   3     L13:    0.1333 L23:   -0.3339                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0038 S12:   -0.0249 S13:    0.0035                     
REMARK   3     S21:    0.0211 S22:   -0.0081 S23:   -0.0065                     
REMARK   3     S31:   -0.0013 S32:   -0.0103 S33:    0.0043                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: { A|237 - A|269 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   20.5665   85.9637   -7.0358           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0439 T22:    0.0023                                    
REMARK   3     T33:    0.0140 T12:    0.0069                                    
REMARK   3     T13:   -0.0071 T23:    0.0036                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.5110 L22:    0.0000                                    
REMARK   3     L33:    0.0009 L12:   -0.0446                                    
REMARK   3     L13:   -0.2718 L23:    0.1387                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0003 S12:   -0.0070 S13:    0.0039                     
REMARK   3     S21:   -0.0012 S22:   -0.0023 S23:   -0.0050                     
REMARK   3     S31:    0.0076 S32:    0.0032 S33:    0.0026                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: { A|270 - A|319 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   11.9668   78.3427    4.7469           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0810 T22:    0.0471                                    
REMARK   3     T33:    0.0159 T12:   -0.0482                                    
REMARK   3     T13:   -0.0172 T23:    0.0432                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.9032 L22:    0.0000                                    
REMARK   3     L33:    0.3228 L12:    0.0577                                    
REMARK   3     L13:   -0.2551 L23:   -1.3437                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0022 S12:   -0.0034 S13:   -0.0116                     
REMARK   3     S21:    0.0344 S22:   -0.0079 S23:   -0.0019                     
REMARK   3     S31:    0.0151 S32:   -0.0106 S33:    0.0057                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: { A|320 - A|343 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   26.1770   86.6694   15.8146           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0217 T22:    0.0210                                    
REMARK   3     T33:    0.0064 T12:   -0.0185                                    
REMARK   3     T13:   -0.0079 T23:    0.0296                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.4644 L22:    0.0000                                    
REMARK   3     L33:    0.0000 L12:    0.1431                                    
REMARK   3     L13:    0.0950 L23:   -0.2806                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0008 S12:   -0.0158 S13:    0.0026                     
REMARK   3     S21:    0.0222 S22:   -0.0001 S23:    0.0028                     
REMARK   3     S31:    0.0063 S32:   -0.0063 S33:   -0.0007                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: { A|344 - A|355 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   32.6212  105.0237   10.6475           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0111 T22:    0.0009                                    
REMARK   3     T33:    0.0085 T12:   -0.0005                                    
REMARK   3     T13:    0.0053 T23:   -0.0014                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0405 L22:    0.1189                                    
REMARK   3     L33:    0.0000 L12:   -0.0868                                    
REMARK   3     L13:    0.0190 L23:   -0.0005                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0002 S12:   -0.0028 S13:    0.0002                     
REMARK   3     S21:    0.0015 S22:    0.0005 S23:    0.0020                     
REMARK   3     S31:   -0.0020 S32:   -0.0020 S33:   -0.0002                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: { A|401 - A|401 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   33.5670   88.7836   10.1476           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0195 T22:    0.0225                                    
REMARK   3     T33:    0.0160 T12:   -0.0006                                    
REMARK   3     T13:   -0.0018 T23:    0.0051                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0786 L22:    0.0947                                    
REMARK   3     L33:    0.0212 L12:    0.0036                                    
REMARK   3     L13:    0.0458 L23:   -0.0318                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0005 S12:    0.0012 S13:   -0.0023                     
REMARK   3     S21:   -0.0014 S22:    0.0011 S23:    0.0007                     
REMARK   3     S31:    0.0008 S32:    0.0004 S33:   -0.0006                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4E1D COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-MAR-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB071045.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 04-MAR-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : BRUKER AXS MICROSTAR               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : MIRRORS                            
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MAR SCANNER 345 MM PLATE           
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 42340                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.490                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 4.200                              
REMARK 200  R MERGE                    (I) : 0.10600                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 10.2000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.49                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.56                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 94.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.41600                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: PDB ENTRY 4E1C                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 66.01                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.62                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
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       38.36000            
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       57.54000            
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       19.18000            
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       38.36000            
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       19.18000            
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       57.54000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     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     THR A    -2                                                      
REMARK 465     LYS A    -1                                                      
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     MET 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 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     GLU A 355    CB   CG   CD   OE1  OE2                             
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     -152.64   -134.03                                   
REMARK 500    ASP A  51      -93.95   -117.88                                   
REMARK 500    ASN A 238     -111.80     49.20                                   
REMARK 500    GLU A 264      -61.44     72.92                                   
REMARK 500    ALA A 317       73.07   -151.67                                   
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 550        DISTANCE =  5.90 ANGSTROMS                       
REMARK 525    HOH A 574        DISTANCE =  6.33 ANGSTROMS                       
REMARK 525    HOH A 577        DISTANCE =  5.30 ANGSTROMS                       
REMARK 525    HOH A 598        DISTANCE =  5.44 ANGSTROMS                       
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MN A 403  MN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 GLU A  16   OE2                                                    
REMARK 620 2 ADP A 401   O3B  71.6                                              
REMARK 620 3 GLU A  78   OE1 102.0 170.0                                        
REMARK 620 4 ADP A 401   O2A 100.0  83.7 105.3                                  
REMARK 620 5 HOH A 636   O   105.7  82.0  92.6 144.8                            
REMARK 620 N                    1     2     3     4                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MN A 402  MN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 GLU A  16   OE2                                                    
REMARK 620 2 GLN A 162   OE1 109.5                                              
REMARK 620 N                    1                                               
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ADP A 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MN A 402                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MN A 403                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 404                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 405                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 406                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4DTD   RELATED DB: PDB                                   
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: 4E1C   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4E1F   RELATED DB: PDB                                   
DBREF  4E1D A  -10   384  UNP    Q9KS45   Q9KS45_VIBCH   717   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 MET 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 MET LEU THR LYS ASP MET 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 MET ASP ASP LYS ALA ALA VAL          
SEQRES   9 A  396  GLU THR ARG LYS GLN ALA MET 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 MET 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 MET 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 MET          
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 MET LYS ARG LYS THR VAL ILE GLN          
SEQRES  31 A  396  GLN VAL GLU SER LEU VAL                                      
HET    ADP  A 401      27                                                       
HET     MN  A 402       1                                                       
HET     MN  A 403       1                                                       
HET    SO4  A 404       5                                                       
HET    SO4  A 405       5                                                       
HET    SO4  A 406       5                                                       
HETNAM     ADP ADENOSINE-5'-DIPHOSPHATE                                         
HETNAM      MN MANGANESE (II) ION                                               
HETNAM     SO4 SULFATE ION                                                      
FORMUL   2  ADP    C10 H15 N5 O10 P2                                            
FORMUL   3   MN    2(MN 2+)                                                     
FORMUL   5  SO4    3(O4 S 2-)                                                   
FORMUL   8  HOH   *136(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 THR A  157  SER A  159  5                                   3    
HELIX    4   4 LYS A  170  PHE A  172  5                                   3    
HELIX    5   5 THR A  177  SER A  185  1                                   9    
HELIX    6   6 LYS A  191  THR A  201  1                                  11    
HELIX    7   7 ASP A  208  GLY A  234  1                                  27    
HELIX    8   8 ASP A  241  GLN A  246  5                                   6    
HELIX    9   9 ASP A  256  GLU A  264  1                                   9    
HELIX   10  10 LYS A  270  LEU A  278  5                                   9    
HELIX   11  11 SER A  279  SER A  296  1                                  18    
HELIX   12  12 SER A  299  ASP A  312  1                                  14    
HELIX   13  13 PRO A  344  LEU A  351  5                                   8    
LINK         OE2 GLU A  16                MN    MN A 403     1555   1555  2.21  
LINK         O3B ADP A 401                MN    MN A 403     1555   1555  2.53  
LINK         OE1 GLU A  78                MN    MN A 403     1555   1555  2.53  
LINK         OE2 GLU A  16                MN    MN A 402     1555   1555  2.67  
LINK         OE1 GLN A 162                MN    MN A 402     1555   1555  2.68  
LINK         O2A ADP A 401                MN    MN A 403     1555   1555  2.71  
LINK        MN    MN A 403                 O   HOH A 636     1555   1555  2.75  
SITE     1 AC1 14 PHE A   4  SER A  12  GLY A  14  ILE A  15                    
SITE     2 AC1 14 GLU A  16  VAL A  80  SER A  81  PRO A  83                    
SITE     3 AC1 14 THR A 164  ARG A 268  LEU A 337   MN A 402                    
SITE     4 AC1 14  MN A 403  HOH A 563                                          
SITE     1 AC2  4 GLU A  16  GLN A 162  GLU A 339  ADP A 401                    
SITE     1 AC3  4 GLU A  16  GLU A  78  ADP A 401  HOH A 636                    
SITE     1 AC4  4 PRO A 257  LYS A 260  ARG A 341  HOH A 630                    
SITE     1 AC5  6 GLY A 142  ASN A 143  GLY A 144  ILE A 145                    
SITE     2 AC5  6 SER A 146  HOH A 538                                          
SITE     1 AC6  5 TRP A 101  HIS A 105  ILE A 121  GLU A 124                    
SITE     2 AC6  5 HOH A 629                                                     
CRYST1  128.390  128.390   76.720  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      0.007789  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007789  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013034        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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