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EBI Dbfetch

HEADER    TRANSFERASE/DNA                         10-AUG-98   10MH              
TITLE     TERNARY STRUCTURE OF HHAI METHYLTRANSFERASE WITH ADOHCY AND           
TITLE    2 HEMIMETHYLATED DNA CONTAINING 5,6-DIHYDRO-5-AZACYTOSINE AT           
TITLE    3 THE TARGET                                                           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: DNA (5'-D(P*CP*CP*AP*TP*GP*(5CM)                           
COMPND   3 P*GP*CP*TP*GP*AP*C)-3');                                             
COMPND   4 CHAIN: B;                                                            
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MOL_ID: 2;                                                           
COMPND   7 MOLECULE: DNA (5'-                                                   
COMPND   8 D(P*GP*TP*CP*AP*GP*5NCP*GP*CP*AP*TP*GP*G)-3');                       
COMPND   9 CHAIN: C;                                                            
COMPND  10 ENGINEERED: YES;                                                     
COMPND  11 MOL_ID: 3;                                                           
COMPND  12 MOLECULE: PROTEIN (CYTOSINE-SPECIFIC METHYLTRANSFERASE               
COMPND  13 HHAI);                                                               
COMPND  14 CHAIN: A;                                                            
COMPND  15 SYNONYM: MODIFICATION METHYLASE HHAI, M.HHAI;                        
COMPND  16 EC: 2.1.1.73;                                                        
COMPND  17 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES;                                                      
SOURCE   3 MOL_ID: 2;                                                           
SOURCE   4 SYNTHETIC: YES;                                                      
SOURCE   5 MOL_ID: 3;                                                           
SOURCE   6 ORGANISM_SCIENTIFIC: HAEMOPHILUS HAEMOLYTICUS;                       
SOURCE   7 ORGANISM_TAXID: 726;                                                 
SOURCE   8 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   9 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    TRANSFERASE, METHYLTRANSFERASE, RESTRICTION SYSTEM, COMPLEX           
KEYWDS   2 (METHYLTRANSFERASE/ DNA), TRANSFERASE/DNA COMPLEX                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    G.SHEIKHNEJAD,A.BRANK,J.K.CHRISTMAN,A.GODDARD,E.ALVAREZ,              
AUTHOR   2 H.FORD JUNIOR,V.E.MARQUEZ,C.J.MARASCO,J.R.SUFRIN,M.O'GARA,           
AUTHOR   3 X.CHENG                                                              
REVDAT   5   24-FEB-09 10MH    1       VERSN                                    
REVDAT   4   01-APR-03 10MH    1       JRNL                                     
REVDAT   3   20-JUN-00 10MH    1       REMARK CRYST1                            
REVDAT   2   22-DEC-99 10MH    4       HEADER COMPND REMARK JRNL                
REVDAT   2 2                   4       ATOM   SOURCE SEQRES                     
REVDAT   1   09-FEB-99 10MH    0                                                
JRNL        AUTH   G.SHEIKHNEJAD,A.BRANK,J.K.CHRISTMAN,A.GODDARD,               
JRNL        AUTH 2 E.ALVAREZ,H.FORD JR.,V.E.MARQUEZ,C.J.MARASCO,                
JRNL        AUTH 3 J.R.SUFRIN,M.O'GARA,X.CHENG                                  
JRNL        TITL   MECHANISM OF INHIBITION OF DNA (CYTOSINE                     
JRNL        TITL 2 C5)-METHYLTRANSFERASES BY                                    
JRNL        TITL 3 OLIGODEOXYRIBONUCLEOTIDES CONTAINING                         
JRNL        TITL 4 5,6-DIHYDRO-5-AZACYTOSINE.                                   
JRNL        REF    J.MOL.BIOL.                   V. 285  2021 1999              
JRNL        REFN                   ISSN 0022-2836                               
JRNL        PMID   9925782                                                      
JRNL        DOI    10.1006/JMBI.1998.2426                                       
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.55 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.1                                           
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.55                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 29.30                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 76.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 15965                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.205                           
REMARK   3   FREE R VALUE                     : NULL                            
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            
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           : 8                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.55                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.67                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 51.50                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 1311                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3200                       
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
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            : 2606                                    
REMARK   3   NUCLEIC ACID ATOMS       : 492                                     
REMARK   3   HETEROGEN ATOMS          : 27                                      
REMARK   3   SOLVENT ATOMS            : 129                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.012                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.70                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 25.90                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 1.60                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 10MH COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-JUN-99.                  
REMARK 100 THE RCSB ID CODE IS RCSB008103.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 15-SEP-96                          
REMARK 200  TEMPERATURE           (KELVIN) : 95                                 
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : NSLS                               
REMARK 200  BEAMLINE                       : X12C                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.15                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 15976                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.500                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 77.2                               
REMARK 200  DATA REDUNDANCY                : 3.230                              
REMARK 200  R MERGE                    (I) : 0.07500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 14.9000                            
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) : 2.54                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 50.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.27500                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.890                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: OTHER                        
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: PDB ENTRY 5MHT                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 65.03                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.52                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 10% (W/V) PEG 8000 50 MM CALCIUM         
REMARK 280  ACETATE 50 MM SODIUM CACODYLATE PH 6.5                              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: H 3 2                            
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z                                                
REMARK 290       3555   -X+Y,-X,Z                                               
REMARK 290       4555   Y,X,-Z                                                  
REMARK 290       5555   X-Y,-Y,-Z                                               
REMARK 290       6555   -X,-X+Y,-Z                                              
REMARK 290       7555   X+2/3,Y+1/3,Z+1/3                                       
REMARK 290       8555   -Y+2/3,X-Y+1/3,Z+1/3                                    
REMARK 290       9555   -X+Y+2/3,-X+1/3,Z+1/3                                   
REMARK 290      10555   Y+2/3,X+1/3,-Z+1/3                                      
REMARK 290      11555   X-Y+2/3,-Y+1/3,-Z+1/3                                   
REMARK 290      12555   -X+2/3,-X+Y+1/3,-Z+1/3                                  
REMARK 290      13555   X+1/3,Y+2/3,Z+2/3                                       
REMARK 290      14555   -Y+1/3,X-Y+2/3,Z+2/3                                    
REMARK 290      15555   -X+Y+1/3,-X+2/3,Z+2/3                                   
REMARK 290      16555   Y+1/3,X+2/3,-Z+2/3                                      
REMARK 290      17555   X-Y+1/3,-Y+2/3,-Z+2/3                                   
REMARK 290      18555   -X+1/3,-X+Y+2/3,-Z+2/3                                  
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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000        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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   7  1.000000  0.000000  0.000000       49.93000            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       28.82710            
REMARK 290   SMTRY3   7  0.000000  0.000000  1.000000      108.40000            
REMARK 290   SMTRY1   8 -0.500000 -0.866025  0.000000       49.93000            
REMARK 290   SMTRY2   8  0.866025 -0.500000  0.000000       28.82710            
REMARK 290   SMTRY3   8  0.000000  0.000000  1.000000      108.40000            
REMARK 290   SMTRY1   9 -0.500000  0.866025  0.000000       49.93000            
REMARK 290   SMTRY2   9 -0.866025 -0.500000  0.000000       28.82710            
REMARK 290   SMTRY3   9  0.000000  0.000000  1.000000      108.40000            
REMARK 290   SMTRY1  10 -0.500000  0.866025  0.000000       49.93000            
REMARK 290   SMTRY2  10  0.866025  0.500000  0.000000       28.82710            
REMARK 290   SMTRY3  10  0.000000  0.000000 -1.000000      108.40000            
REMARK 290   SMTRY1  11  1.000000  0.000000  0.000000       49.93000            
REMARK 290   SMTRY2  11  0.000000 -1.000000  0.000000       28.82710            
REMARK 290   SMTRY3  11  0.000000  0.000000 -1.000000      108.40000            
REMARK 290   SMTRY1  12 -0.500000 -0.866025  0.000000       49.93000            
REMARK 290   SMTRY2  12 -0.866025  0.500000  0.000000       28.82710            
REMARK 290   SMTRY3  12  0.000000  0.000000 -1.000000      108.40000            
REMARK 290   SMTRY1  13  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  13  0.000000  1.000000  0.000000       57.65420            
REMARK 290   SMTRY3  13  0.000000  0.000000  1.000000      216.80000            
REMARK 290   SMTRY1  14 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  14  0.866025 -0.500000  0.000000       57.65420            
REMARK 290   SMTRY3  14  0.000000  0.000000  1.000000      216.80000            
REMARK 290   SMTRY1  15 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  15 -0.866025 -0.500000  0.000000       57.65420            
REMARK 290   SMTRY3  15  0.000000  0.000000  1.000000      216.80000            
REMARK 290   SMTRY1  16 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  16  0.866025  0.500000  0.000000       57.65420            
REMARK 290   SMTRY3  16  0.000000  0.000000 -1.000000      216.80000            
REMARK 290   SMTRY1  17  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  17  0.000000 -1.000000  0.000000       57.65420            
REMARK 290   SMTRY3  17  0.000000  0.000000 -1.000000      216.80000            
REMARK 290   SMTRY1  18 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  18 -0.866025  0.500000  0.000000       57.65420            
REMARK 290   SMTRY3  18  0.000000  0.000000 -1.000000      216.80000            
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: TRIMERIC                          
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, C, 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 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   NE2  HIS A   275     O    HOH A   470              2.19            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500     DC B 402   P      DC B 402   O5'     0.072                       
REMARK 500     DC B 402   N3     DC B 402   C4      0.058                       
REMARK 500     DC B 403   C2     DC B 403   N3      0.070                       
REMARK 500     DA B 404   C5     DA B 404   N7     -0.049                       
REMARK 500     DT B 405   C5'    DT B 405   C4'     0.063                       
REMARK 500     DT B 405   C5     DT B 405   C6      0.060                       
REMARK 500     DG B 406   C5'    DG B 406   C4'     0.083                       
REMARK 500     DG B 406   O3'    DG B 406   C3'     0.088                       
REMARK 500     DG B 406   N9     DG B 406   C4      0.097                       
REMARK 500     DG B 408   C5'    DG B 408   C4'     0.102                       
REMARK 500     DG B 408   C5     DG B 408   N7      0.039                       
REMARK 500     DC B 409   C5'    DC B 409   C4'     0.067                       
REMARK 500     DT B 410   C5'    DT B 410   C4'     0.051                       
REMARK 500     DG B 411   N3     DG B 411   C4     -0.051                       
REMARK 500     DT B 410   O3'    DG B 411   P       0.085                       
REMARK 500     DA B 412   N3     DA B 412   C4      0.039                       
REMARK 500     DA B 412   C5     DA B 412   N7      0.056                       
REMARK 500     DA B 412   C8     DA B 412   N9      0.070                       
REMARK 500     DA B 412   N9     DA B 412   C4      0.061                       
REMARK 500     DC B 413   P      DC B 413   O5'     0.072                       
REMARK 500     DC B 413   N1     DC B 413   C6      0.037                       
REMARK 500     DA B 412   O3'    DC B 413   P       0.201                       
REMARK 500     DG C 422   P      DG C 422   O5'     0.131                       
REMARK 500     DG C 422   C5'    DG C 422   C4'     0.086                       
REMARK 500     DG C 422   C2'    DG C 422   C1'    -0.222                       
REMARK 500     DG C 422   O4'    DG C 422   C1'     0.254                       
REMARK 500     DT C 423   O3'    DT C 423   C3'    -0.041                       
REMARK 500     DT C 423   C6     DT C 423   N1     -0.050                       
REMARK 500     DA C 425   P      DA C 425   O5'     0.066                       
REMARK 500     DC C 424   O3'    DA C 425   P      -0.074                       
REMARK 500     DG C 426   C5'    DG C 426   C4'     0.063                       
REMARK 500     DA C 425   O3'    DG C 426   P      -0.081                       
REMARK 500     DG C 428   P      DG C 428   O5'    -0.092                       
REMARK 500     DG C 428   C5'    DG C 428   C4'     0.082                       
REMARK 500     DC C 429   P      DC C 429   O5'     0.083                       
REMARK 500     DC C 429   C5'    DC C 429   C4'     0.135                       
REMARK 500     DA C 430   C5'    DA C 430   C4'     0.066                       
REMARK 500     DC C 429   O3'    DA C 430   P       0.085                       
REMARK 500     DT C 431   C5'    DT C 431   C4'     0.074                       
REMARK 500     DT C 431   C1'    DT C 431   N1      0.121                       
REMARK 500     DT C 431   N1     DT C 431   C2      0.051                       
REMARK 500     DA C 430   O3'    DT C 431   P       0.072                       
REMARK 500     DG C 433   C2     DG C 433   N3      0.055                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500     DC B 402   O4' -  C4' -  C3' ANGL. DEV. =  -9.4 DEGREES          
REMARK 500     DC B 402   C6  -  N1  -  C2  ANGL. DEV. =   2.8 DEGREES          
REMARK 500     DC B 402   N1  -  C2  -  N3  ANGL. DEV. =  -4.5 DEGREES          
REMARK 500     DC B 402   N3  -  C4  -  N4  ANGL. DEV. =   4.3 DEGREES          
REMARK 500     DC B 402   C5  -  C4  -  N4  ANGL. DEV. =  -5.5 DEGREES          
REMARK 500     DC B 403   O4' -  C4' -  C3' ANGL. DEV. = -10.0 DEGREES          
REMARK 500     DC B 403   O4' -  C1' -  C2' ANGL. DEV. = -11.7 DEGREES          
REMARK 500     DC B 403   N3  -  C4  -  N4  ANGL. DEV. =   6.3 DEGREES          
REMARK 500     DC B 403   C5  -  C4  -  N4  ANGL. DEV. =  -5.7 DEGREES          
REMARK 500     DA B 404   O5' -  P   -  OP2 ANGL. DEV. =  -9.3 DEGREES          
REMARK 500     DA B 404   O4' -  C4' -  C3' ANGL. DEV. =  -4.4 DEGREES          
REMARK 500     DA B 404   O4' -  C1' -  C2' ANGL. DEV. = -12.6 DEGREES          
REMARK 500     DA B 404   N9  -  C1' -  C2' ANGL. DEV. =   9.4 DEGREES          
REMARK 500     DA B 404   O4' -  C1' -  N9  ANGL. DEV. =  -9.3 DEGREES          
REMARK 500     DA B 404   N1  -  C2  -  N3  ANGL. DEV. =   3.1 DEGREES          
REMARK 500     DA B 404   C2  -  N3  -  C4  ANGL. DEV. =  -5.4 DEGREES          
REMARK 500     DA B 404   C4  -  C5  -  C6  ANGL. DEV. =   4.3 DEGREES          
REMARK 500     DA B 404   C5  -  C6  -  N1  ANGL. DEV. =  -3.6 DEGREES          
REMARK 500     DA B 404   N1  -  C6  -  N6  ANGL. DEV. =   3.6 DEGREES          
REMARK 500     DC B 403   C3' -  O3' -  P   ANGL. DEV. =  10.8 DEGREES          
REMARK 500     DT B 405   O5' -  P   -  OP2 ANGL. DEV. =   7.7 DEGREES          
REMARK 500     DT B 405   C4' -  C3' -  C2' ANGL. DEV. =  -4.2 DEGREES          
REMARK 500     DT B 405   O4' -  C1' -  C2' ANGL. DEV. =  -8.2 DEGREES          
REMARK 500     DT B 405   N1  -  C2  -  N3  ANGL. DEV. =   4.5 DEGREES          
REMARK 500     DT B 405   N3  -  C4  -  C5  ANGL. DEV. =  -3.6 DEGREES          
REMARK 500     DT B 405   C4  -  C5  -  C6  ANGL. DEV. =   4.8 DEGREES          
REMARK 500     DT B 405   C4  -  C5  -  C7  ANGL. DEV. =  -6.7 DEGREES          
REMARK 500     DA B 404   C3' -  O3' -  P   ANGL. DEV. =  13.1 DEGREES          
REMARK 500     DT B 405   O3' -  P   -  O5' ANGL. DEV. = -14.3 DEGREES          
REMARK 500     DG B 406   P   -  O5' -  C5' ANGL. DEV. =  10.0 DEGREES          
REMARK 500     DG B 406   C4' -  C3' -  C2' ANGL. DEV. =  -8.6 DEGREES          
REMARK 500     DG B 406   O4' -  C1' -  C2' ANGL. DEV. = -16.2 DEGREES          
REMARK 500     DG B 406   O4' -  C1' -  N9  ANGL. DEV. =   5.3 DEGREES          
REMARK 500     DG B 406   N3  -  C4  -  C5  ANGL. DEV. =  -3.1 DEGREES          
REMARK 500     DG B 406   N3  -  C4  -  N9  ANGL. DEV. =   4.1 DEGREES          
REMARK 500     DG B 406   C6  -  C5  -  N7  ANGL. DEV. =  -4.0 DEGREES          
REMARK 500     DT B 405   C3' -  O3' -  P   ANGL. DEV. =  10.3 DEGREES          
REMARK 500     DG B 406   O3' -  P   -  O5' ANGL. DEV. = -13.0 DEGREES          
REMARK 500     DG B 408   O4' -  C1' -  N9  ANGL. DEV. =   5.9 DEGREES          
REMARK 500     DC B 409   C4' -  C3' -  C2' ANGL. DEV. =  -4.3 DEGREES          
REMARK 500     DC B 409   O4' -  C1' -  C2' ANGL. DEV. = -15.3 DEGREES          
REMARK 500     DC B 409   O4' -  C1' -  N1  ANGL. DEV. =   4.7 DEGREES          
REMARK 500     DC B 409   C2  -  N3  -  C4  ANGL. DEV. =   3.2 DEGREES          
REMARK 500     DC B 409   N3  -  C4  -  C5  ANGL. DEV. =  -4.6 DEGREES          
REMARK 500     DT B 410   C4' -  C3' -  C2' ANGL. DEV. =  -4.8 DEGREES          
REMARK 500     DT B 410   O4' -  C1' -  C2' ANGL. DEV. =  -7.7 DEGREES          
REMARK 500     DT B 410   O4' -  C1' -  N1  ANGL. DEV. =   2.7 DEGREES          
REMARK 500     DT B 410   C6  -  N1  -  C2  ANGL. DEV. =  -3.8 DEGREES          
REMARK 500     DT B 410   C4  -  C5  -  C6  ANGL. DEV. =   5.2 DEGREES          
REMARK 500     DT B 410   N3  -  C2  -  O2  ANGL. DEV. =  -6.3 DEGREES          
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     105 ANGLE DEVIATIONS.                             
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    TYR A  37      132.92    178.54                                   
REMARK 500    GLU A  40      134.94   -171.80                                   
REMARK 500    GLU A  58     -179.51    -68.30                                   
REMARK 500    ASP A  60      108.87     11.56                                   
REMARK 500    PHE A  84      -25.54   -144.20                                   
REMARK 500    HIS A 127      138.47    -39.43                                   
REMARK 500    ASP A 144       49.17     78.89                                   
REMARK 500    ASN A 176       18.89     56.42                                   
REMARK 500    PHE A 259       43.42   -107.62                                   
REMARK 500    ALA A 260      135.98    -38.60                                   
REMARK 500    LYS A 261      -36.54     68.29                                   
REMARK 500    ASN A 268       42.93     39.01                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500     DC B 409         0.06    SIDE_CHAIN                              
REMARK 500     DG C 428         0.05    SIDE_CHAIN                              
REMARK 500     DG C 432         0.07    SIDE_CHAIN                              
REMARK 500     DG C 433         0.05    SIDE_CHAIN                              
REMARK 500    TYR A 265         0.08    SIDE_CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SAH A 328                 
DBREF  10MH A    1   327  UNP    P05102   MTH1_HAEHA       1    327             
DBREF  10MH B  402   413  PDB    10MH     10MH           402    413             
DBREF  10MH C  422   433  PDB    10MH     10MH           422    433             


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