HEADER    DNA                                     08-NOV-01   1KCI              
TITLE     CRYSTAL STRUCTURE OF 9-AMINO-N-[2-(4-MORPHOLINYL)ETHYL]-4-            
TITLE    2 ACRIDINECARBOXAMIDE BOUND TO D(CGTACG)2                              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: 5'-D(*CP*GP*TP*AP*CP*G)-3';                                
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES                                                       
KEYWDS    DNA, INTERCALATOR, AMINOACRIDINECARBOXAMIDE                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.ADAMS,J.M.GUSS,W.A.DENNY,L.P.G.WAKELIN                              
REVDAT   5   03-APR-24 1KCI    1       REMARK                                   
REVDAT   4   07-FEB-24 1KCI    1       REMARK                                   
REVDAT   3   24-FEB-09 1KCI    1       VERSN                                    
REVDAT   2   01-APR-03 1KCI    1       JRNL                                     
REVDAT   1   01-FEB-02 1KCI    0                                                
JRNL        AUTH   A.ADAMS,J.M.GUSS,W.A.DENNY,L.P.WAKELIN                       
JRNL        TITL   CRYSTAL STRUCTURE OF                                         
JRNL        TITL 2 9-AMINO-N-[2-(4-MORPHOLINYL)ETHYL]-4-ACRIDINECARBOXAMIDE     
JRNL        TITL 3 BOUND TO D(CGTACG)2: IMPLICATIONS FOR STRUCTURE-ACTIVITY     
JRNL        TITL 4 RELATIONSHIPS OF ACRIDINECARBOXAMIDE TOPOISOMERASE POISONS.  
JRNL        REF    NUCLEIC ACIDS RES.            V.  30   719 2002              
JRNL        REFN                   ISSN 0305-1048                               
JRNL        PMID   11809884                                                     
JRNL        DOI    10.1093/NAR/30.3.719                                         
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.80 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : SHELXL-97                                            
REMARK   3   AUTHORS     : G.M.SHELDRICK                                        
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 40.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : NULL                           
REMARK   3   CROSS-VALIDATION METHOD           : RFREE                          
REMARK   3   FREE R VALUE TEST SET SELECTION   : RANDOM                         
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (NO CUTOFF).                         
REMARK   3   R VALUE   (WORKING + TEST SET, NO CUTOFF) : 0.219                  
REMARK   3   R VALUE          (WORKING SET, NO CUTOFF) : 0.215                  
REMARK   3   FREE R VALUE                  (NO CUTOFF) : 0.291                  
REMARK   3   FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL                   
REMARK   3   FREE R VALUE TEST SET COUNT   (NO CUTOFF) : 143                    
REMARK   3   TOTAL NUMBER OF REFLECTIONS   (NO CUTOFF) : 1931                   
REMARK   3                                                                      
REMARK   3  FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F).                     
REMARK   3   R VALUE   (WORKING + TEST SET, F>4SIG(F)) : NULL                   
REMARK   3   R VALUE          (WORKING SET, F>4SIG(F)) : NULL                   
REMARK   3   FREE R VALUE                  (F>4SIG(F)) : NULL                   
REMARK   3   FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : NULL                   
REMARK   3   FREE R VALUE TEST SET COUNT   (F>4SIG(F)) : NULL                   
REMARK   3   TOTAL NUMBER OF REFLECTIONS   (F>4SIG(F)) : NULL                   
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS      : 0                                             
REMARK   3   NUCLEIC ACID ATOMS : 120                                           
REMARK   3   HETEROGEN ATOMS    : 52                                            
REMARK   3   SOLVENT ATOMS      : 20                                            
REMARK   3                                                                      
REMARK   3  MODEL REFINEMENT.                                                   
REMARK   3   OCCUPANCY SUM OF NON-HYDROGEN ATOMS      : NULL                    
REMARK   3   OCCUPANCY SUM OF HYDROGEN ATOMS          : NULL                    
REMARK   3   NUMBER OF DISCRETELY DISORDERED RESIDUES : NULL                    
REMARK   3   NUMBER OF LEAST-SQUARES PARAMETERS       : NULL                    
REMARK   3   NUMBER OF RESTRAINTS                     : NULL                    
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM RESTRAINT TARGET VALUES.                        
REMARK   3   BOND LENGTHS                         (A) : NULL                    
REMARK   3   ANGLE DISTANCES                      (A) : NULL                    
REMARK   3   SIMILAR DISTANCES (NO TARGET VALUES) (A) : NULL                    
REMARK   3   DISTANCES FROM RESTRAINT PLANES      (A) : NULL                    
REMARK   3   ZERO CHIRAL VOLUMES               (A**3) : NULL                    
REMARK   3   NON-ZERO CHIRAL VOLUMES           (A**3) : NULL                    
REMARK   3   ANTI-BUMPING DISTANCE RESTRAINTS     (A) : NULL                    
REMARK   3   RIGID-BOND ADP COMPONENTS         (A**2) : NULL                    
REMARK   3   SIMILAR ADP COMPONENTS            (A**2) : NULL                    
REMARK   3   APPROXIMATELY ISOTROPIC ADPS      (A**2) : NULL                    
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED: NULL                                                  
REMARK   3                                                                      
REMARK   3  STEREOCHEMISTRY TARGET VALUES : SHELX 2000 DNA DICTIOARY            
REMARK   3   SPECIAL CASE: NULL                                                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1KCI COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 13-NOV-01.                  
REMARK 100 THE DEPOSITION ID IS D_1000014810.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 01-AUG-00                          
REMARK 200  TEMPERATURE           (KELVIN) : 110                                
REMARK 200  PH                             : 6.0                                
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          : RIGAKU RU200                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : FOCUSING MIRROR                    
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS II                    
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 1951                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY                : 7.700                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.09400                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 21.5000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.86                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.60                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.35000                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 5.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: ISOMORPHOUS                  
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NDB ENTRY DD0015                                     
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 55.25                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.75                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: CACODYLATE, SPERMINE, KCL, MGCL2, MPD,   
REMARK 280  PH 6.0, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 285K             
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 64                             
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,Z+2/3                                           
REMARK 290       4555   -X,-Y,Z                                                 
REMARK 290       5555   Y,-X+Y,Z+1/3                                            
REMARK 290       6555   X-Y,X,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       13.11333            
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       26.22667            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       13.11333            
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       26.22667            
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                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   2 -1.000000  0.000000  0.000000       30.23900            
REMARK 350   BIOMT2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH A4009  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A4019  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A4020  LIES ON A SPECIAL POSITION.                          
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 A1001   C2'    DC A1001   C1'     0.119                       
REMARK 500     DC A1001   O4'    DC A1001   C1'     0.077                       
REMARK 500     DC A1001   O3'    DC A1001   C3'    -0.054                       
REMARK 500     DC A1001   O3'    DG A1002   P       0.113                       
REMARK 500     DG A1002   P      DG A1002   O5'     0.075                       
REMARK 500     DG A1002   C2'    DG A1002   C1'     0.126                       
REMARK 500     DG A1002   O3'    DG A1002   C3'    -0.062                       
REMARK 500     DG A1002   O3'    DT A1003   P       0.118                       
REMARK 500     DT A1003   P      DT A1003   O5'     0.073                       
REMARK 500     DT A1003   C2'    DT A1003   C1'     0.142                       
REMARK 500     DT A1003   O3'    DT A1003   C3'    -0.070                       
REMARK 500     DT A1003   O3'    DA A1004   P       0.110                       
REMARK 500     DA A1004   P      DA A1004   O5'     0.080                       
REMARK 500     DA A1004   C2'    DA A1004   C1'     0.122                       
REMARK 500     DA A1004   O3'    DA A1004   C3'    -0.057                       
REMARK 500     DA A1004   O3'    DC A1005   P       0.132                       
REMARK 500     DC A1005   P      DC A1005   O5'     0.067                       
REMARK 500     DC A1005   C2'    DC A1005   C1'     0.140                       
REMARK 500     DC A1005   O3'    DC A1005   C3'    -0.052                       
REMARK 500     DC A1005   O3'    DG A1006   P       0.130                       
REMARK 500     DG A1006   P      DG A1006   O5'     0.067                       
REMARK 500     DG A1006   C2'    DG A1006   C1'     0.128                       
REMARK 500     DG A1006   O3'    DG A1006   C3'    -0.056                       
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 A1001   O5' -  C5' -  C4' ANGL. DEV. =  -6.5 DEGREES          
REMARK 500     DC A1001   C5' -  C4' -  O4' ANGL. DEV. =   7.9 DEGREES          
REMARK 500     DC A1001   C4' -  C3' -  C2' ANGL. DEV. =   9.4 DEGREES          
REMARK 500     DC A1001   C3' -  C2' -  C1' ANGL. DEV. =  -6.9 DEGREES          
REMARK 500     DC A1001   O4' -  C1' -  C2' ANGL. DEV. =   4.8 DEGREES          
REMARK 500     DC A1001   O4' -  C1' -  N1  ANGL. DEV. =  -4.8 DEGREES          
REMARK 500     DG A1002   O5' -  C5' -  C4' ANGL. DEV. =  -9.9 DEGREES          
REMARK 500     DG A1002   P   -  O5' -  C5' ANGL. DEV. = -11.7 DEGREES          
REMARK 500     DG A1002   C5' -  C4' -  O4' ANGL. DEV. =   9.3 DEGREES          
REMARK 500     DG A1002   C4' -  C3' -  C2' ANGL. DEV. =   7.9 DEGREES          
REMARK 500     DG A1002   C3' -  C2' -  C1' ANGL. DEV. =  -6.5 DEGREES          
REMARK 500     DG A1002   O4' -  C1' -  C2' ANGL. DEV. =   4.0 DEGREES          
REMARK 500     DT A1003   O5' -  C5' -  C4' ANGL. DEV. = -10.8 DEGREES          
REMARK 500     DT A1003   P   -  O5' -  C5' ANGL. DEV. = -15.0 DEGREES          
REMARK 500     DT A1003   C5' -  C4' -  O4' ANGL. DEV. =   7.0 DEGREES          
REMARK 500     DT A1003   C4' -  C3' -  C2' ANGL. DEV. =   7.0 DEGREES          
REMARK 500     DT A1003   C3' -  C2' -  C1' ANGL. DEV. = -11.2 DEGREES          
REMARK 500     DT A1003   O4' -  C1' -  C2' ANGL. DEV. =   3.1 DEGREES          
REMARK 500     DT A1003   C3' -  O3' -  P   ANGL. DEV. =  11.5 DEGREES          
REMARK 500     DA A1004   O5' -  C5' -  C4' ANGL. DEV. =  -9.5 DEGREES          
REMARK 500     DA A1004   C5' -  C4' -  O4' ANGL. DEV. =   7.2 DEGREES          
REMARK 500     DA A1004   C4' -  C3' -  C2' ANGL. DEV. =   8.1 DEGREES          
REMARK 500     DA A1004   C3' -  C2' -  C1' ANGL. DEV. =  -7.4 DEGREES          
REMARK 500     DA A1004   O4' -  C1' -  C2' ANGL. DEV. =   5.0 DEGREES          
REMARK 500     DC A1005   O5' -  C5' -  C4' ANGL. DEV. =  -8.7 DEGREES          
REMARK 500     DC A1005   P   -  O5' -  C5' ANGL. DEV. = -10.2 DEGREES          
REMARK 500     DC A1005   C5' -  C4' -  O4' ANGL. DEV. =   7.4 DEGREES          
REMARK 500     DC A1005   C4' -  C3' -  C2' ANGL. DEV. =   8.1 DEGREES          
REMARK 500     DC A1005   C3' -  C2' -  C1' ANGL. DEV. =  -9.8 DEGREES          
REMARK 500     DG A1006   O5' -  C5' -  C4' ANGL. DEV. =  -9.2 DEGREES          
REMARK 500     DG A1006   P   -  O5' -  C5' ANGL. DEV. = -15.4 DEGREES          
REMARK 500     DG A1006   C4' -  C3' -  C2' ANGL. DEV. =   7.3 DEGREES          
REMARK 500     DG A1006   C3' -  C2' -  C1' ANGL. DEV. =  -8.3 DEGREES          
REMARK 500     DG A1006   O4' -  C1' -  C2' ANGL. DEV. =   6.2 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: DD0015   RELATED DB: NDB                                 
REMARK 900 5'-D(CPGPTPAPCPG)-3', 9-AMINO-[N-(2-DIMETHYLAMINO)ETHYL]ACRIDINE-4-  
REMARK 900 CARBOXAMIDE                                                          
REMARK 900 RELATED ID: DD0023   RELATED DB: NDB                                 
REMARK 900 5'-D(CPGPTPAPCPG)-3', 5-F-9-AMINO-[N-(2-DIMETHYLAMINO)ETHYL]         
REMARK 900 ACRIDINE-4-CARBOXAMIDE                                               
REMARK 900 RELATED ID: DDF073   RELATED DB: NDB                                 
REMARK 900 5'-D(CG5BRUACG)-3', 6BR-9-AMINO-[N-(2-DIMETHYLAMINO)ETHYL]ACRIDINE-  
REMARK 900 4-CARBOXAMIDE                                                        
DBREF  1KCI A 1001  1006  PDB    1KCI     1KCI          1001   1006             
SEQRES   1 A    6   DC  DG  DT  DA  DC  DG                                      
HET    DRC  A3014      26                                                       
HET    DRC  A3015      26                                                       
HETNAM     DRC 9-AMINO-N-[2-(4-MORPHOLINYL)ETHYL]-4-                            
HETNAM   2 DRC  ACRIDINECARBOXAMIDE                                             
FORMUL   2  DRC    2(C20 H22 N4 O2)                                             
FORMUL   4  HOH   *20(H2 O)                                                     
SITE     1 AC1  9  DC A1001   DG A1002   DT A1003   DA A1004                    
SITE     2 AC1  9  DC A1005   DG A1006  DRC A3015  HOH A4016                    
SITE     3 AC1  9 HOH A4019                                                     
SITE     1 AC2  4  DC A1001   DG A1006  DRC A3014  HOH A4011                    
CRYST1   30.239   30.239   39.340  90.00  90.00 120.00 P 64          6          
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      0.033070  0.019093  0.000000        0.00000                         
SCALE2      0.000000  0.038186  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.025419        0.00000                         
ATOM      1  O5'  DC A1001      20.407  10.856  27.154  1.00 32.08           O  
ATOM      2  C5'  DC A1001      19.427  11.748  27.558  1.00 23.00           C  
ATOM      3  C4'  DC A1001      18.668  12.028  26.266  1.00 20.98           C  
ATOM      4  O4'  DC A1001      19.456  12.238  25.042  1.00 22.98           O  
ATOM      5  C3'  DC A1001      17.695  10.867  25.872  1.00 23.71           C  
ATOM      6  O3'  DC A1001      16.522  11.047  26.547  1.00 23.45           O  
ATOM      7  C2'  DC A1001      17.371  10.855  24.358  1.00 23.10           C  
ATOM      8  C1'  DC A1001      18.770  11.569  23.892  1.00 22.97           C  
ATOM      9  N1   DC A1001      19.861  10.797  23.249  1.00 23.63           N  
ATOM     10  C2   DC A1001      19.988  10.846  21.865  1.00 23.65           C  
ATOM     11  O2   DC A1001      19.179  11.539  21.218  1.00 22.44           O  
ATOM     12  N3   DC A1001      20.993  10.141  21.297  1.00 18.72           N  
ATOM     13  C4   DC A1001      21.836   9.412  22.043  1.00 20.85           C  
ATOM     14  N4   DC A1001      22.801   8.736  21.434  1.00 26.20           N  
ATOM     15  C5   DC A1001      21.718   9.351  23.462  1.00 26.69           C  
ATOM     16  C6   DC A1001      20.721  10.057  24.015  1.00 26.48           C  
ATOM     17  P    DG A1002      15.495   9.692  26.808  1.00 33.14           P  
ATOM     18  OP1  DG A1002      14.482  10.176  27.806  1.00 25.30           O  
ATOM     19  OP2  DG A1002      16.413   8.596  27.261  1.00 36.44           O  
ATOM     20  O5'  DG A1002      14.868   9.443  25.282  1.00 26.42           O  
ATOM     21  C5'  DG A1002      13.985   8.377  25.320  1.00 27.35           C  
ATOM     22  C4'  DG A1002      13.489   8.410  23.873  1.00 31.23           C  
ATOM     23  O4'  DG A1002      14.382   7.960  22.803  1.00 38.09           O  
ATOM     24  C3'  DG A1002      12.228   7.500  23.677  1.00 31.21           C  
ATOM     25  O3'  DG A1002      11.415   8.120  22.785  1.00 28.09           O  
ATOM     26  C2'  DG A1002      12.631   6.101  23.142  1.00 36.31           C  
ATOM     27  C1'  DG A1002      13.980   6.607  22.348  1.00 35.27           C  
ATOM     28  N9   DG A1002      15.230   5.826  22.398  1.00 24.64           N  
ATOM     29  C8   DG A1002      15.912   5.441  23.530  1.00 31.19           C  
ATOM     30  N7   DG A1002      16.994   4.754  23.282  1.00 32.58           N  
ATOM     31  C5   DG A1002      17.029   4.678  21.891  1.00 30.50           C  
ATOM     32  C6   DG A1002      17.970   4.057  21.040  1.00 27.91           C  
ATOM     33  O6   DG A1002      18.996   3.424  21.317  1.00 23.02           O  
ATOM     34  N1   DG A1002      17.636   4.214  19.696  1.00 22.36           N  
ATOM     35  C2   DG A1002      16.538   4.884  19.235  1.00 26.71           C  
ATOM     36  N2   DG A1002      16.426   4.902  17.899  1.00 23.67           N  
ATOM     37  N3   DG A1002      15.650   5.471  20.020  1.00 27.76           N  
ATOM     38  C4   DG A1002      15.948   5.334  21.334  1.00 27.03           C  
ATOM     39  P    DT A1003       9.896   7.447  22.321  1.00 34.32           P  
ATOM     40  OP1  DT A1003       9.092   8.615  21.873  1.00 32.79           O  
ATOM     41  OP2  DT A1003       9.437   6.699  23.536  1.00 44.21           O  
ATOM     42  O5'  DT A1003      10.351   6.403  21.105  1.00 30.40           O  
ATOM     43  C5'  DT A1003      10.741   7.205  20.040  1.00 28.10           C  
ATOM     44  C4'  DT A1003      10.771   6.139  18.950  1.00 33.53           C  
ATOM     45  O4'  DT A1003      11.950   5.261  18.912  1.00 36.51           O  
ATOM     46  C3'  DT A1003       9.592   5.126  19.038  1.00 32.09           C  
ATOM     47  O3'  DT A1003       9.292   4.667  17.806  1.00 43.71           O  
ATOM     48  C2'  DT A1003      10.004   3.900  19.904  1.00 29.10           C  
ATOM     49  C1'  DT A1003      11.517   3.880  19.219  1.00 33.07           C  
ATOM     50  N1   DT A1003      12.635   3.226  19.926  1.00 31.04           N  
ATOM     51  C2   DT A1003      13.673   2.718  19.169  1.00 24.13           C  
ATOM     52  O2   DT A1003      13.715   2.782  17.952  1.00 38.07           O  
ATOM     53  N3   DT A1003      14.673   2.125  19.897  1.00 21.35           N  
ATOM     54  C4   DT A1003      14.727   1.996  21.266  1.00 21.36           C  
ATOM     55  O4   DT A1003      15.683   1.442  21.791  1.00 29.18           O  
ATOM     56  C5   DT A1003      13.608   2.549  21.998  1.00 36.86           C  
ATOM     57  C7   DT A1003      13.612   2.441  23.492  1.00 44.34           C  
ATOM     58  C6   DT A1003      12.622   3.133  21.300  1.00 38.63           C  
ATOM     59  P    DA A1004       7.782   4.434  17.022  1.00 48.00           P  
ATOM     60  OP1  DA A1004       7.194   5.797  16.873  1.00 40.79           O  
ATOM     61  OP2  DA A1004       7.048   3.462  17.905  1.00 37.69           O  
ATOM     62  O5'  DA A1004       8.228   3.740  15.567  1.00 40.49           O  
ATOM     63  C5'  DA A1004       9.078   4.506  14.784  1.00 29.44           C  
ATOM     64  C4'  DA A1004       9.827   3.392  14.042  1.00 20.33           C  
ATOM     65  O4'  DA A1004      10.793   2.608  14.818  1.00 26.01           O  
ATOM     66  C3'  DA A1004       8.864   2.320  13.441  1.00 18.06           C  
ATOM     67  O3'  DA A1004       9.332   1.934  12.222  1.00 22.55           O  
ATOM     68  C2'  DA A1004       8.783   1.064  14.353  1.00 20.00           C  
ATOM     69  C1'  DA A1004      10.298   1.231  14.960  1.00 31.75           C  
ATOM     70  N9   DA A1004      10.534   0.885  16.368  1.00 24.93           N  
ATOM     71  C8   DA A1004       9.684   1.130  17.418  1.00 26.47           C  
ATOM     72  N7   DA A1004      10.154   0.709  18.573  1.00 28.21           N  
ATOM     73  C5   DA A1004      11.388   0.156  18.254  1.00 28.34           C  
ATOM     74  C6   DA A1004      12.379  -0.459  19.039  1.00 24.81           C  
ATOM     75  N6   DA A1004      12.262  -0.619  20.362  1.00 21.74           N  
ATOM     76  N1   DA A1004      13.497  -0.908  18.425  1.00 21.60           N  
ATOM     77  C2   DA A1004      13.594  -0.738  17.100  1.00 20.15           C  
ATOM     78  N3   DA A1004      12.727  -0.172  16.252  1.00 29.19           N  
ATOM     79  C4   DA A1004      11.630   0.259  16.895  1.00 25.58           C  
ATOM     80  P    DC A1005       8.575   0.698  11.261  1.00 26.84           P  
ATOM     81  OP1  DC A1005       8.941   1.066   9.859  1.00 21.22           O  
ATOM     82  OP2  DC A1005       7.131   0.805  11.671  1.00 25.12           O  
ATOM     83  O5'  DC A1005       9.301  -0.688  11.816  1.00 20.69           O  
ATOM     84  C5'  DC A1005      10.585  -0.817  11.286  1.00 22.82           C  
ATOM     85  C4'  DC A1005      11.067  -2.078  12.009  1.00 16.25           C  
ATOM     86  O4'  DC A1005      11.160  -2.019  13.476  1.00 19.10           O  
ATOM     87  C3'  DC A1005      10.143  -3.303  11.731  1.00 21.22           C  
ATOM     88  O3'  DC A1005      10.879  -4.417  11.440  1.00 26.60           O  
ATOM     89  C2'  DC A1005       9.283  -3.655  12.982  1.00 24.49           C  
ATOM     90  C1'  DC A1005      10.489  -3.208  14.030  1.00 18.75           C  
ATOM     91  N1   DC A1005      10.146  -2.977  15.449  1.00 22.99           N  
ATOM     92  C2   DC A1005      11.046  -3.376  16.432  1.00 23.73           C  
ATOM     93  O2   DC A1005      12.127  -3.920  16.136  1.00 23.70           O  
ATOM     94  N3   DC A1005      10.724  -3.164  17.730  1.00 22.55           N  
ATOM     95  C4   DC A1005       9.569  -2.586  18.060  1.00 26.29           C  
ATOM     96  N4   DC A1005       9.355  -2.423  19.372  1.00 28.50           N  
ATOM     97  C5   DC A1005       8.629  -2.166  17.076  1.00 21.85           C  
ATOM     98  C6   DC A1005       8.955  -2.380  15.783  1.00 22.21           C  
ATOM     99  P    DG A1006      10.248  -5.571  10.305  1.00 28.64           P  
ATOM    100  OP1  DG A1006      10.789  -5.149   8.967  1.00 26.81           O  
ATOM    101  OP2  DG A1006       8.770  -5.513  10.490  1.00 25.38           O  
ATOM    102  O5'  DG A1006      10.960  -6.991  10.786  1.00 30.17           O  
ATOM    103  C5'  DG A1006      10.399  -7.288  11.997  1.00 20.59           C  
ATOM    104  C4'  DG A1006      10.777  -8.758  12.115  1.00 30.33           C  
ATOM    105  O4'  DG A1006      10.586  -9.369  13.442  1.00 25.32           O  
ATOM    106  C3'  DG A1006       9.969  -9.688  11.162  1.00 25.78           C  
ATOM    107  O3'  DG A1006      10.718 -10.772  10.815  1.00 36.51           O  
ATOM    108  C2'  DG A1006       8.700 -10.220  11.873  1.00 28.35           C  
ATOM    109  C1'  DG A1006       9.392 -10.213  13.368  1.00 30.84           C  
ATOM    110  N9   DG A1006       8.540  -9.801  14.494  1.00 32.10           N  
ATOM    111  C8   DG A1006       7.313  -9.198  14.411  1.00 17.88           C  
ATOM    112  N7   DG A1006       6.800  -8.951  15.575  1.00 26.14           N  
ATOM    113  C5   DG A1006       7.730  -9.413  16.488  1.00 19.23           C  
ATOM    114  C6   DG A1006       7.718  -9.415  17.905  1.00 16.57           C  
ATOM    115  O6   DG A1006       6.833  -8.984  18.664  1.00 21.54           O  
ATOM    116  N1   DG A1006       8.887  -9.991  18.407  1.00 24.75           N  
ATOM    117  C2   DG A1006       9.918 -10.495  17.655  1.00 23.41           C  
ATOM    118  N2   DG A1006      10.984 -11.021  18.277  1.00 20.27           N  
ATOM    119  N3   DG A1006       9.927 -10.491  16.334  1.00 21.12           N  
ATOM    120  C4   DG A1006       8.818  -9.944  15.827  1.00 25.11           C  
TER     121       DG A1006                                                      
HETATM  122  O24 DRC A3014      17.000   1.762  25.250  0.66 44.94           O  
HETATM  123  C20 DRC A3014      18.650   3.574  25.590  0.66 47.13           C  
HETATM  124  C21 DRC A3014      17.900   2.373  26.215  0.66 46.18           C  
HETATM  125  C22 DRC A3014      19.044   1.762  23.858  0.66 47.47           C  
HETATM  126  C23 DRC A3014      17.498   1.651  23.886  0.66 45.00           C  
HETATM  127  N19 DRC A3014      19.457   3.117  24.393  0.66 49.55           N  
HETATM  128  C18 DRC A3014      20.948   3.360  24.476  0.66 40.66           C  
HETATM  129  C17 DRC A3014      21.387   4.853  24.277  1.00 30.44           C  
HETATM  130  N16 DRC A3014      20.364   5.645  23.525  1.00 33.47           N  
HETATM  131  C15 DRC A3014      20.585   6.105  22.275  1.00 32.45           C  
HETATM  132  O15 DRC A3014      21.630   5.733  21.743  1.00 33.85           O  
HETATM  133  N9  DRC A3014      17.537   8.257  17.256  1.00 33.20           N  
HETATM  134  C4  DRC A3014      19.593   6.975  21.511  1.00 27.95           C  
HETATM  135  C3  DRC A3014      18.538   7.569  22.214  1.00 21.33           C  
HETATM  136  C2  DRC A3014      17.517   8.217  21.542  1.00 30.54           C  
HETATM  137  C1  DRC A3014      17.497   8.284  20.163  1.00 32.00           C  
HETATM  138  C11 DRC A3014      18.500   7.653  19.389  1.00 31.23           C  
HETATM  139  C12 DRC A3014      19.582   6.988  20.082  1.00 30.73           C  
HETATM  140  C9  DRC A3014      18.522   7.661  17.964  1.00 27.77           C  
HETATM  141  C13 DRC A3014      19.625   7.074  17.295  1.00 26.98           C  
HETATM  142  C14 DRC A3014      20.652   6.452  18.099  1.00 24.72           C  
HETATM  143  N10 DRC A3014      20.552   6.395  19.409  1.00 21.56           N  
HETATM  144  C8  DRC A3014      19.774   7.055  15.886  1.00 27.72           C  
HETATM  145  C7  DRC A3014      20.906   6.495  15.296  1.00 27.95           C  
HETATM  146  C6  DRC A3014      21.878   5.898  16.092  1.00 25.70           C  
HETATM  147  C5  DRC A3014      21.722   5.826  17.469  1.00 20.68           C  
HETATM  148  O24 DRC A3015       5.312  -6.311  17.382  0.50 37.58           O  
HETATM  149  C20 DRC A3015       3.587  -8.058  17.734  0.50 26.47           C  
HETATM  150  C21 DRC A3015       4.624  -7.113  18.383  0.50 34.38           C  
HETATM  151  C22 DRC A3015       4.275  -7.346  15.396  0.50 32.68           C  
HETATM  152  C23 DRC A3015       4.563  -6.039  16.164  0.50 28.06           C  
HETATM  153  N19 DRC A3015       4.029  -8.496  16.351  0.50 29.52           N  
HETATM  154  C18 DRC A3015       3.177  -9.596  15.751  0.50 33.63           C  
HETATM  155  C17 DRC A3015       3.073 -10.915  16.594  0.50 33.25           C  
HETATM  156  N16 DRC A3015       4.353 -11.681  16.488  0.50 36.61           N  
HETATM  157  C15 DRC A3015       5.111 -11.950  17.564  0.50 31.47           C  
HETATM  158  O15 DRC A3015       4.598 -11.625  18.629  0.50 22.41           O  
HETATM  159  N9  DRC A3015      10.349 -14.561  19.816  0.50 23.72           N  
HETATM  160  C4  DRC A3015       6.470 -12.651  17.516  0.50 30.17           C  
HETATM  161  C3  DRC A3015       7.023 -12.976  16.273  0.50 29.21           C  
HETATM  162  C2  DRC A3015       8.252 -13.606  16.180  0.50 21.72           C  
HETATM  163  C1  DRC A3015       8.960 -13.935  17.319  0.50 16.79           C  
HETATM  164  C11 DRC A3015       8.456 -13.658  18.609  0.50 22.75           C  
HETATM  165  C12 DRC A3015       7.174 -12.993  18.705  0.50 25.58           C  
HETATM  166  C9  DRC A3015       9.133 -13.968  19.826  0.50 11.51           C  
HETATM  167  C13 DRC A3015       8.532 -13.579  21.054  0.50 17.71           C  
HETATM  168  C14 DRC A3015       7.226 -12.970  21.017  0.50 20.36           C  
HETATM  169  N10 DRC A3015       6.638 -12.706  19.882  0.50 23.48           N  
HETATM  170  C8  DRC A3015       9.064 -13.886  22.329  0.50 20.67           C  
HETATM  171  C7  DRC A3015       8.429 -13.465  23.488  0.50 24.06           C  
HETATM  172  C6  DRC A3015       7.178 -12.861  23.426  0.50 31.80           C  
HETATM  173  C5  DRC A3015       6.606 -12.560  22.195  0.50 25.04           C  
HETATM  174  O   HOH A4001      13.024  -5.947   7.801  1.00 27.88           O  
HETATM  175  O   HOH A4002      11.752   9.888  28.130  1.00 27.02           O  
HETATM  176  O   HOH A4003      15.043   6.598  28.591  1.00 43.22           O  
HETATM  177  O   HOH A4004      17.366   8.714  29.723  1.00 33.96           O  
HETATM  178  O   HOH A4005      18.201   7.221  25.692  1.00 32.03           O  
HETATM  179  O   HOH A4006      12.079 -12.839  12.657  1.00 35.81           O  
HETATM  180  O   HOH A4007      10.108 -14.294  13.288  1.00 23.23           O  
HETATM  181  O   HOH A4008      22.986  11.631  26.844  1.00 19.51           O  
HETATM  182  O   HOH A4009       7.560 -13.094  12.573  0.50 26.49           O  
HETATM  183  O   HOH A4010      13.758   5.170  26.472  1.00 38.53           O  
HETATM  184  O   HOH A4011      11.972 -15.147  21.623  1.00 28.29           O  
HETATM  185  O   HOH A4012       9.881  10.722  21.429  1.00 40.60           O  
HETATM  186  O   HOH A4013      12.770   4.310  16.022  1.00 29.94           O  
HETATM  187  O   HOH A4014       8.495  -0.898   8.147  1.00 30.13           O  
HETATM  188  O   HOH A4015       7.324  -3.402   9.012  1.00 43.65           O  
HETATM  189  O   HOH A4016       7.791   2.729   8.603  1.00 40.97           O  
HETATM  190  O   HOH A4017      13.604 -14.556  12.895  1.00 47.34           O  
HETATM  191  O   HOH A4018       6.585  -1.324  19.981  1.00 31.77           O  
HETATM  192  O   HOH A4019      15.119   0.000  26.890  0.33 52.97           O  
HETATM  193  O   HOH A4020       7.560 -13.094  10.113  0.50 57.15           O  
CONECT  122  124  126                                                           
CONECT  123  124  127                                                           
CONECT  124  122  123                                                           
CONECT  125  126  127                                                           
CONECT  126  122  125                                                           
CONECT  127  123  125  128                                                      
CONECT  128  127  129                                                           
CONECT  129  128  130                                                           
CONECT  130  129  131                                                           
CONECT  131  130  132  134                                                      
CONECT  132  131                                                                
CONECT  133  140                                                                
CONECT  134  131  135  139                                                      
CONECT  135  134  136                                                           
CONECT  136  135  137                                                           
CONECT  137  136  138                                                           
CONECT  138  137  139  140                                                      
CONECT  139  134  138  143                                                      
CONECT  140  133  138  141                                                      
CONECT  141  140  142  144                                                      
CONECT  142  141  143  147                                                      
CONECT  143  139  142                                                           
CONECT  144  141  145                                                           
CONECT  145  144  146                                                           
CONECT  146  145  147                                                           
CONECT  147  142  146                                                           
CONECT  148  150  152                                                           
CONECT  149  150  153                                                           
CONECT  150  148  149                                                           
CONECT  151  152  153                                                           
CONECT  152  148  151                                                           
CONECT  153  149  151  154                                                      
CONECT  154  153  155                                                           
CONECT  155  154  156                                                           
CONECT  156  155  157                                                           
CONECT  157  156  158  160                                                      
CONECT  158  157                                                                
CONECT  159  166                                                                
CONECT  160  157  161  165                                                      
CONECT  161  160  162                                                           
CONECT  162  161  163                                                           
CONECT  163  162  164                                                           
CONECT  164  163  165  166                                                      
CONECT  165  160  164  169                                                      
CONECT  166  159  164  167                                                      
CONECT  167  166  168  170                                                      
CONECT  168  167  169  173                                                      
CONECT  169  165  168                                                           
CONECT  170  167  171                                                           
CONECT  171  170  172                                                           
CONECT  172  171  173                                                           
CONECT  173  168  172                                                           
MASTER      300    0    2    0    0    0    4    6  192    1   52    1          
END                                                                             
