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HEADER    DNA                                     14-DEC-94   101D              
TITLE     REFINEMENT OF NETROPSIN BOUND TO DNA: BIAS AND FEEDBACK IN            
TITLE    2 ELECTRON DENSITY MAP INTERPRETATION                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CBR)                   
COMPND   3 P*GP*CP*G)-3');                                                      
COMPND   4 CHAIN: A, B;                                                         
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES                                                       
KEYWDS    B-DNA, DOUBLE HELIX, COMPLEXED WITH DRUG, MODIFIED                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    D.S.GOODSELL,M.L.KOPKA,R.E.DICKERSON                                  
REVDAT   2   24-FEB-09 101D    1       VERSN                                    
REVDAT   1   27-FEB-95 101D    0                                                
JRNL        AUTH   D.S.GOODSELL,M.L.KOPKA,R.E.DICKERSON                         
JRNL        TITL   REFINEMENT OF NETROPSIN BOUND TO DNA: BIAS AND               
JRNL        TITL 2 FEEDBACK IN ELECTRON DENSITY MAP INTERPRETATION.             
JRNL        REF    BIOCHEMISTRY                  V.  34  4983 1995              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   7711020                                                      
JRNL        DOI    10.1021/BI00015A009                                          
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   M.L.KOPKA,C.YOON,D.S.GOODSELL,P.PJURA,R.E.DICKERSON          
REMARK   1  TITL   BINDING OF AN ANTITUMOR DRUG TO DNA. NETROPSIN AND           
REMARK   1  TITL 2 C-G-C-G-A-A-T-T-BRC-G-C-G                                    
REMARK   1  REF    J.MOL.BIOL.                   V. 183   553 1985              
REMARK   1  REFN                   ISSN 0022-2836                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.25 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : NUCLSQ                                               
REMARK   3   AUTHORS     : WESTHOF,DUMAS,MORAS                                  
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.25                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 8.00                           
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 2.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : NULL                           
REMARK   3   NUMBER OF REFLECTIONS             : 2430                           
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 + TEST SET) : 0.163                           
REMARK   3   R VALUE            (WORKING SET) : NULL                            
REMARK   3   FREE R VALUE                     : 0.252                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            
REMARK   3                                                                      
REMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.                               
REMARK   3   R VALUE   (WORKING + TEST SET, NO CUTOFF) : NULL                   
REMARK   3   R VALUE          (WORKING SET, NO CUTOFF) : NULL                   
REMARK   3   FREE R VALUE                  (NO CUTOFF) : NULL                   
REMARK   3   FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL                   
REMARK   3   FREE R VALUE TEST SET COUNT   (NO CUTOFF) : NULL                   
REMARK   3   TOTAL NUMBER OF REFLECTIONS   (NO CUTOFF) : NULL                   
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 0                                       
REMARK   3   NUCLEIC ACID ATOMS       : 486                                     
REMARK   3   HETEROGEN ATOMS          : 37                                      
REMARK   3   SOLVENT ATOMS            : 33                                      
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  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   DISTANCE RESTRAINTS.                    RMS     SIGMA              
REMARK   3    SUGAR-BASE BOND DISTANCE        (A) : 0.024 ; 0.030               
REMARK   3    SUGAR-BASE BOND ANGLE DISTANCE  (A) : 0.040 ; 0.040               
REMARK   3    PHOSPHATE BONDS DISTANCE        (A) : 0.026 ; 0.040               
REMARK   3    PHOSPHATE BOND ANGLE, H-BOND    (A) : 0.057 ; 0.050               
REMARK   3                                                                      
REMARK   3   PLANE RESTRAINT                  (A) : 0.014 ; 0.020               
REMARK   3   CHIRAL-CENTER RESTRAINT       (A**3) : 0.161 ; 0.150               
REMARK   3                                                                      
REMARK   3   NON-BONDED CONTACT RESTRAINTS.                                     
REMARK   3    SINGLE TORSION CONTACT          (A) : 0.093 ; 0.100               
REMARK   3    MULTIPLE TORSION CONTACT        (A) : 0.097 ; 0.100               
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   SUGAR-BASE BONDS             (A**2) : 4.282 ; 6.000                
REMARK   3   SUGAR-BASE ANGLES            (A**2) : 4.990 ; 6.000                
REMARK   3   PHOSPHATE BONDS              (A**2) : 5.693 ; 6.000                
REMARK   3   PHOSPHATE BOND ANGLE, H-BOND (A**2) : 5.227 ; 6.000                
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 101D COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : NULL                               
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : NULL                               
REMARK 200  RADIATION SOURCE               : NULL                               
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : NULL                               
REMARK 200  WAVELENGTH OR RANGE        (A) : NULL                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : NULL                               
REMARK 200  DETECTOR MANUFACTURER          : NULL                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : NULL                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : NULL                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : NULL                               
REMARK 200  RESOLUTION RANGE LOW       (A) : NULL                               
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : NULL                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: NULL                                           
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 38.45                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.00                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       12.13500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       31.78500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       19.81000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       31.78500            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       12.13500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       19.81000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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 A   1   C2'    DC A   1   C1'    -0.069                       
REMARK 500     DC A   1   O4'    DC A   1   C1'     0.068                       
REMARK 500     DC A   1   O4'    DC A   1   C4'    -0.071                       
REMARK 500     DG A   2   N7     DG A   2   C8     -0.038                       
REMARK 500     DC A   3   C2'    DC A   3   C1'    -0.067                       
REMARK 500     DG A   4   C4'    DG A   4   C3'     0.061                       
REMARK 500     DA A   6   C2'    DA A   6   C1'    -0.090                       
REMARK 500     DT A   7   O4'    DT A   7   C1'     0.067                       
REMARK 500     DT A   7   O4'    DT A   7   C4'    -0.064                       
REMARK 500     DT A   8   O4'    DT A   8   C1'     0.072                       
REMARK 500     DT A   8   O3'    DT A   8   C3'    -0.038                       
REMARK 500     DC A  11   C2'    DC A  11   C1'    -0.069                       
REMARK 500     DC A  11   O4'    DC A  11   C1'     0.083                       
REMARK 500     DG B  14   C5'    DG B  14   C4'     0.050                       
REMARK 500     DG B  14   O4'    DG B  14   C1'     0.068                       
REMARK 500     DC B  15   O3'    DC B  15   C3'    -0.039                       
REMARK 500     DA B  17   N7     DA B  17   C8     -0.056                       
REMARK 500     DT B  19   O3'    DT B  19   C3'    -0.063                       
REMARK 500     DT B  20   C2'    DT B  20   C1'    -0.069                       
REMARK 500     DG B  24   O4'    DG B  24   C4'    -0.071                       
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 A   1   C5' -  C4' -  O4' ANGL. DEV. =   9.7 DEGREES          
REMARK 500     DC A   1   C2  -  N3  -  C4  ANGL. DEV. =   4.1 DEGREES          
REMARK 500     DC A   1   N3  -  C4  -  C5  ANGL. DEV. =  -5.2 DEGREES          
REMARK 500     DC A   1   C5  -  C4  -  N4  ANGL. DEV. =   7.4 DEGREES          
REMARK 500     DG A   2   OP1 -  P   -  OP2 ANGL. DEV. = -10.6 DEGREES          
REMARK 500     DG A   2   O5' -  C5' -  C4' ANGL. DEV. =  -5.5 DEGREES          
REMARK 500     DC A   3   N3  -  C4  -  C5  ANGL. DEV. =  -2.5 DEGREES          
REMARK 500     DG A   2   C3' -  O3' -  P   ANGL. DEV. =  19.2 DEGREES          
REMARK 500     DG A   4   C5' -  C4' -  O4' ANGL. DEV. =  12.2 DEGREES          
REMARK 500     DG A   4   O4' -  C1' -  N9  ANGL. DEV. =   6.8 DEGREES          
REMARK 500     DG A   4   C6  -  N1  -  C2  ANGL. DEV. =  -4.7 DEGREES          
REMARK 500     DG A   4   N1  -  C2  -  N3  ANGL. DEV. =   4.7 DEGREES          
REMARK 500     DG A   4   C5  -  C6  -  N1  ANGL. DEV. =   3.9 DEGREES          
REMARK 500     DG A   4   N3  -  C2  -  N2  ANGL. DEV. =  -5.3 DEGREES          
REMARK 500     DG A   4   C5  -  C6  -  O6  ANGL. DEV. =  -3.7 DEGREES          
REMARK 500     DA A   5   C6  -  N1  -  C2  ANGL. DEV. =   4.0 DEGREES          
REMARK 500     DA A   5   N1  -  C2  -  N3  ANGL. DEV. =  -3.1 DEGREES          
REMARK 500     DA A   6   O4' -  C1' -  N9  ANGL. DEV. =  -5.5 DEGREES          
REMARK 500     DA A   6   C6  -  N1  -  C2  ANGL. DEV. =   4.0 DEGREES          
REMARK 500     DA A   6   C5  -  C6  -  N1  ANGL. DEV. =  -3.1 DEGREES          
REMARK 500     DA A   5   C3' -  O3' -  P   ANGL. DEV. =   8.7 DEGREES          
REMARK 500     DT A   7   OP1 -  P   -  OP2 ANGL. DEV. = -13.4 DEGREES          
REMARK 500     DT A   7   O5' -  P   -  OP2 ANGL. DEV. =   8.5 DEGREES          
REMARK 500     DT A   7   O5' -  C5' -  C4' ANGL. DEV. =  -7.6 DEGREES          
REMARK 500     DT A   7   O4' -  C1' -  C2' ANGL. DEV. =  -5.9 DEGREES          
REMARK 500     DT A   7   C2  -  N3  -  C4  ANGL. DEV. =  -6.6 DEGREES          
REMARK 500     DT A   7   N3  -  C4  -  C5  ANGL. DEV. =   5.6 DEGREES          
REMARK 500     DA A   6   C3' -  O3' -  P   ANGL. DEV. =  10.1 DEGREES          
REMARK 500     DT A   8   N1  -  C2  -  N3  ANGL. DEV. =   3.9 DEGREES          
REMARK 500     DT A   8   C2  -  N3  -  C4  ANGL. DEV. =  -4.6 DEGREES          
REMARK 500     DT A   8   N3  -  C4  -  C5  ANGL. DEV. =   3.6 DEGREES          
REMARK 500     DT A   8   N3  -  C4  -  O4  ANGL. DEV. =  -3.8 DEGREES          
REMARK 500     DT A   7   C3' -  O3' -  P   ANGL. DEV. =  14.7 DEGREES          
REMARK 500     DG A  10   OP1 -  P   -  OP2 ANGL. DEV. = -10.7 DEGREES          
REMARK 500     DG A  10   P   -  O5' -  C5' ANGL. DEV. =  18.3 DEGREES          
REMARK 500     DG A  10   O4' -  C1' -  N9  ANGL. DEV. =   2.8 DEGREES          
REMARK 500     DG A  10   C6  -  N1  -  C2  ANGL. DEV. =  -4.8 DEGREES          
REMARK 500     DG A  10   N1  -  C2  -  N3  ANGL. DEV. =   4.0 DEGREES          
REMARK 500     DG A  10   C5  -  C6  -  N1  ANGL. DEV. =   3.9 DEGREES          
REMARK 500     DC A  11   OP1 -  P   -  OP2 ANGL. DEV. = -10.0 DEGREES          
REMARK 500     DC A  11   O4' -  C1' -  N1  ANGL. DEV. =  -4.8 DEGREES          
REMARK 500     DG A  10   C3' -  O3' -  P   ANGL. DEV. =  12.1 DEGREES          
REMARK 500     DG A  12   OP1 -  P   -  OP2 ANGL. DEV. = -13.0 DEGREES          
REMARK 500     DG A  12   O5' -  C5' -  C4' ANGL. DEV. =  -8.2 DEGREES          
REMARK 500     DG A  12   O4' -  C1' -  C2' ANGL. DEV. =   3.7 DEGREES          
REMARK 500     DG A  12   C2  -  N3  -  C4  ANGL. DEV. =   3.3 DEGREES          
REMARK 500     DC B  13   O5' -  C5' -  C4' ANGL. DEV. =  -4.9 DEGREES          
REMARK 500     DC B  13   N3  -  C4  -  C5  ANGL. DEV. =  -2.5 DEGREES          
REMARK 500     DC B  13   N1  -  C2  -  O2  ANGL. DEV. =   3.8 DEGREES          
REMARK 500     DG B  14   O5' -  C5' -  C4' ANGL. DEV. =  -6.3 DEGREES          
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS      92 ANGLE DEVIATIONS.                             
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  46        DISTANCE =  5.16 ANGSTROMS                       
REMARK 525    HOH B  57        DISTANCE =  6.18 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                              MG A  26  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HOH B  62   O                                                      
REMARK 620 2 HOH A  61   O    76.9                                              
REMARK 620 3 HOH B  60   O    80.2  88.3                                        
REMARK 620 N                    1     2                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NT B 25                   
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 26                   
DBREF  101D A    1    12  PDB    101D     101D             1     12             
DBREF  101D B   13    24  PDB    101D     101D            13     24             


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