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    HEADER    DNA                                     27-JUL-99   482D              
    TITLE     RELEASE OF THE CYANO MOIETY IN THE CRYSTAL STRUCTURE OF N-            
    TITLE    2 CYANOMETHYL-N-(2-METHOXYETHYL)-DAUNOMYCIN COMPLEXED WITH             
    TITLE    3 D(CGATCG)                                                            
    COMPND    MOL_ID: 1;                                                            
    COMPND   2 MOLECULE: 5'-D(*CP*GP*AP*TP*CP*G)-3';                                
    COMPND   3 CHAIN: A;                                                            
    COMPND   4 ENGINEERED: YES;                                                     
    COMPND   5 OTHER_DETAILS: COMPLEXED WITH (2-METHOXYETHYL)-DAUNOMYCIN            
    SOURCE    MOL_ID: 1;                                                            
    SOURCE   2 SYNTHETIC: YES                                                       
    KEYWDS    RIGHT HANDED DNA, DOUBLE HELIX, COMPLEXED WITH DRUG,                  
    KEYWDS   2 DEOXYRIBONUCLEIC ACID                                                
    EXPDTA    X-RAY DIFFRACTION                                                     
    AUTHOR    P.SAMINADIN,A.DAUTANT,M.MONDON,B.LANGLOIS D'ESTAINTOT,                
    AUTHOR   2 C.COURSEILLE,G.PRECIGOUX                                             
    REVDAT   4   24-FEB-09 482D    1       VERSN                                    
    REVDAT   3   01-APR-03 482D    1       JRNL                                     
    REVDAT   2   15-JAN-00 482D    1       JRNL                                     
    REVDAT   1   15-SEP-99 482D    0                                                
    JRNL        AUTH   P.SAMINADIN,A.DAUTANT,M.MONDON,                              
    JRNL        AUTH 2 B.LANGLOIS D'ESTAINTOT,C.COURSEILLE,G.PRECIGOUX              
    JRNL        TITL   RELEASE OF THE CYANO MOIETY IN THE CRYSTAL                   
    JRNL        TITL 2 STRUCTURE OF                                                 
    JRNL        TITL 3 N-CYANOMETHYL-N-(2-METHOXYETHYL)-DAUNOMYCIN                  
    JRNL        TITL 4 COMPLEXED WITH D(CGATCG).                                    
    JRNL        REF    EUR.J.BIOCHEM.                V. 267   457 2000              
    JRNL        REFN                   ISSN 0014-2956                               
    JRNL        PMID   10632715                                                     
    JRNL        DOI    10.1046/J.1432-1327.2000.01017.X                             
    REMARK   1                                                                      
    REMARK   1 REFERENCE 1                                                          
    REMARK   1  AUTH   A.ETTORRE,M.CIRILLI,G.UGHETTO                                
    REMARK   1  TITL   DEGRADATION OF THE MORPHOLINO RING IN THE CRYSTAL            
    REMARK   1  TITL 2 STRUCTURE OF CYANOMORPHOLINODOXORUBICIN                      
    REMARK   1  REF    EUR.J.BIOCHEM.                V. 258   350 1998              
    REMARK   1  REFN                   ISSN 0014-2956                               
    REMARK   1  DOI    10.1046/J.1432-1327.1998.2580350.X                           
    REMARK   1 REFERENCE 2                                                          
    REMARK   1  AUTH   C.A.FREDERICK,L.D.WILLIAMS,G.UGHETTO,                        
    REMARK   1  AUTH 2 G.A.VAN DER MAREL,J.H.VAN BOOM,A.RICH,A.H.-J.WANG            
    REMARK   1  TITL   STRUCTURAL COMPARISON OF ANTICANCER DRUG-DNA                 
    REMARK   1  TITL 2 COMPLEXES. ADRIAMYCIN AND DAUNOMYCIN                         
    REMARK   1  REF    BIOCHEMISTRY                  V.  29  2538 1990              
    REMARK   1  REFN                   ISSN 0006-2960                               
    REMARK   2                                                                      
    REMARK   2 RESOLUTION.    1.54 ANGSTROMS.                                       
    REMARK   3                                                                      
    REMARK   3 REFINEMENT.                                                          
    REMARK   3   PROGRAM     : X-PLOR                                               
    REMARK   3   AUTHORS     : BRUNGER                                              
    REMARK   3                                                                      
    REMARK   3  DATA USED IN REFINEMENT.                                            
    REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.54                           
    REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 12.60                          
    REMARK   3   DATA CUTOFF            (SIGMA(F)) : 2.000                          
    REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
    REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
    REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 92.0                           
    REMARK   3   NUMBER OF REFLECTIONS             : 3220                           
    REMARK   3                                                                      
    REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
    REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
    REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
    REMARK   3   R VALUE            (WORKING SET) : 0.230                           
    REMARK   3   FREE R VALUE                     : 0.280                           
    REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 10.000                          
    REMARK   3   FREE R VALUE TEST SET COUNT      : 136                             
    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           : 15                           
    REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.54                         
    REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.58                         
    REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 84.00                        
    REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 181                          
    REMARK   3   BIN R VALUE           (WORKING SET) : 0.2300                       
    REMARK   3   BIN FREE R VALUE                    : 0.4300                       
    REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 10.00                        
    REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 6                            
    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            : 0                                       
    REMARK   3   NUCLEIC ACID ATOMS       : 120                                     
    REMARK   3   HETEROGEN ATOMS          : 44                                      
    REMARK   3   SOLVENT ATOMS            : 25                                      
    REMARK   3                                                                      
    REMARK   3  B VALUES.                                                           
    REMARK   3   FROM WILSON PLOT           (A**2) : 15.30                          
    REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 19.90                          
    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) : 0.009                           
    REMARK   3   BOND ANGLES            (DEGREES) : 1.39                            
    REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 0.60                            
    REMARK   3   IMPROPER ANGLES        (DEGREES) : 1.00                            
    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 482D COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
    REMARK 100                                                                      
    REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 30-JUL-99.                  
    REMARK 100 THE RCSB ID CODE IS RCSB001323.                                      
    REMARK 200                                                                      
    REMARK 200 EXPERIMENTAL DETAILS                                                 
    REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
    REMARK 200  DATE OF DATA COLLECTION        : 15-JUN-99                          
    REMARK 200  TEMPERATURE           (KELVIN) : 277.0                              
    REMARK 200  PH                             : 5.5                                
    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          : ENRAF-NONIUS FR571                 
    REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
    REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
    REMARK 200  MONOCHROMATOR                  : GRAPHITE CRYSTAL                   
    REMARK 200  OPTICS                         : COLLIMATOR                         
    REMARK 200                                                                      
    REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
    REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
    REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
    REMARK 200  DATA SCALING SOFTWARE          : CCP4 (SCALA)                       
    REMARK 200                                                                      
    REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 3327                               
    REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.540                              
    REMARK 200  RESOLUTION RANGE LOW       (A) : 12.600                             
    REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
    REMARK 200                                                                      
    REMARK 200 OVERALL.                                                             
    REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.5                               
    REMARK 200  DATA REDUNDANCY                : 3.900                              
    REMARK 200  R MERGE                    (I) : 0.04600                            
    REMARK 200  R SYM                      (I) : 0.04600                            
    REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.6000                             
    REMARK 200                                                                      
    REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
    REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.54                     
    REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.57                     
    REMARK 200  COMPLETENESS FOR SHELL     (%) : 92.3                               
    REMARK 200  DATA REDUNDANCY IN SHELL       : 3.80                               
    REMARK 200  R MERGE FOR SHELL          (I) : 0.15800                            
    REMARK 200  R SYM FOR SHELL            (I) : 0.15800                            
    REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.900                              
    REMARK 200                                                                      
    REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
    REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
    REMARK 200 SOFTWARE USED: AMORE                                                 
    REMARK 200 STARTING MODEL: SEE REMARK 1 REFERENCE 2                             
    REMARK 200                                                                      
    REMARK 200 REMARK: NULL                                                         
    REMARK 280                                                                      
    REMARK 280 CRYSTAL                                                              
    REMARK 280 SOLVENT CONTENT, VS   (%): 44.50                                     
    REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.24                     
    REMARK 280                                                                      
    REMARK 280 CRYSTALLIZATION CONDITIONS: CRYSTALS WERE OBTAINED FROM A            
    REMARK 280  SOLUTION THAT CONTAINED MPD, LICL, MGCL2, SODIUM CACODYLATE,        
    REMARK 280  COBALT HEXAMINE, PH 5.5, VAPOR DIFFUSION, HANGING DROP,             
    REMARK 280  TEMPERATURE 277K                                                    
    REMARK 290                                                                      
    REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
    REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 21 2                        
    REMARK 290                                                                      
    REMARK 290      SYMOP   SYMMETRY                                                
    REMARK 290     NNNMMM   OPERATOR                                                
    REMARK 290       1555   X,Y,Z                                                   
    REMARK 290       2555   -X,-Y,Z+1/2                                             
    REMARK 290       3555   -Y+1/2,X+1/2,Z+1/4                                      
    REMARK 290       4555   Y+1/2,-X+1/2,Z+3/4                                      
    REMARK 290       5555   -X+1/2,Y+1/2,-Z+1/4                                     
    REMARK 290       6555   X+1/2,-Y+1/2,-Z+3/4                                     
    REMARK 290       7555   Y,X,-Z                                                  
    REMARK 290       8555   -Y,-X,-Z+1/2                                            
    REMARK 290                                                                      
    REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
    REMARK 290           MMM -> TRANSLATION VECTOR                                  
    REMARK 290                                                                      
    REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
    REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
    REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
    REMARK 290 RELATED MOLECULES.                                                   
    REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
    REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
    REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
    REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
    REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
    REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       26.70000            
    REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       14.08000            
    REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       14.08000            
    REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       13.35000            
    REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       14.08000            
    REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       14.08000            
    REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       40.05000            
    REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       14.08000            
    REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       14.08000            
    REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       13.35000            
    REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       14.08000            
    REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       14.08000            
    REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       40.05000            
    REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
    REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
    REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
    REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
    REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
    REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       26.70000            
    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  0.000000 -1.000000  0.000000       28.16000            
    REMARK 350   BIOMT2   2 -1.000000  0.000000  0.000000       28.16000            
    REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000       26.70000            
    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 A   5         0.08    SIDE_CHAIN                              
    REMARK 500                                                                      
    REMARK 500 REMARK: NULL                                                         
    REMARK 600                                                                      
    REMARK 600 HETEROGEN                                                            
    REMARK 600                                                                      
    REMARK 600 N-CYANOMETHYL-N-(2-METHOXYETHYL)-DAUNOMYCIN WAS USED                 
    REMARK 600 IN CRYSTALLIZATION SET-UP. DEGRADATION OF THIS COMPOUND              
    REMARK 600 GAVE RISE TO N-HYDROXYMETHYL-N(-2-METHOXYETHYL)-DAUNOMYCIN.          
    REMARK 800                                                                      
    REMARK 800 SITE                                                                 
    REMARK 800 SITE_IDENTIFIER: AC1                                                 
    REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
    REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE DM9 A 7                   
    DBREF  482D A    1     6  PDB    482D     482D             1      6             
    SEQRES   1 A    6   DC  DG  DA  DT  DC  DG                                      
    HET    DM9  A   7      44                                                       
    HETNAM     DM9 N-HYDROXYMETHYL-N-(2-METHOXYETHYL)-DAUNOMYCIN                    
    FORMUL   2  DM9    C31 H39 N O12                                                
    FORMUL   3  HOH   *25(H2 O)                                                     
    SITE     1 AC1 10  DC A   1   DG A   2   DA A   3   DT A   4                    
    SITE     2 AC1 10  DC A   5   DG A   6  HOH A   8  HOH A  12                    
    SITE     3 AC1 10 HOH A  14  HOH A  29                                          
    CRYST1   28.160   28.160   53.400  90.00  90.00  90.00 P 41 21 2     8          
    ORIGX1      1.000000  0.000000  0.000000        0.00000                         
    ORIGX2      0.000000  1.000000  0.000000        0.00000                         
    ORIGX3      0.000000  0.000000  1.000000        0.00000                         
    SCALE1      0.035511  0.000000  0.000000        0.00000                         
    SCALE2      0.000000  0.035511  0.000000        0.00000                         
    SCALE3      0.000000  0.000000  0.018726        0.00000                         
    CONECT  122  123  144                                                           
    CONECT  123  122  124                                                           
    CONECT  124  123  125                                                           
    CONECT  125  124  126  145                                                      
    CONECT  126  125  150                                                           
    CONECT  127  128  145  146                                                      
    CONECT  128  127                                                                
    CONECT  129  130  146  149                                                      
    CONECT  130  129                                                                
    CONECT  131  132  133  149                                                      
    CONECT  132  131  151                                                           
    CONECT  133  131  134                                                           
    CONECT  134  133  135  136  141                                                 
    CONECT  135  134                                                                
    CONECT  136  134  148                                                           
    CONECT  137  138  147  148                                                      
    CONECT  138  137                                                                
    CONECT  139  140  144  147                                                      
    CONECT  140  139                                                                
    CONECT  141  134  142  143                                                      
    CONECT  142  141                                                                
    CONECT  143  141                                                                
    CONECT  144  122  139  145                                                      
    CONECT  145  125  127  144                                                      
    CONECT  146  127  129  147                                                      
    CONECT  147  137  139  146                                                      
    CONECT  148  136  137  149                                                      
    CONECT  149  129  131  148                                                      
    CONECT  150  126                                                                
    CONECT  151  132  152  157                                                      
    CONECT  152  151  153                                                           
    CONECT  153  152  154  159                                                      
    CONECT  154  153  155  156                                                      
    CONECT  155  154                                                                
    CONECT  156  154  157  158                                                      
    CONECT  157  151  156                                                           
    CONECT  158  156                                                                
    CONECT  159  153  160  162                                                      
    CONECT  160  159  161                                                           
    CONECT  161  160                                                                
    CONECT  162  159  163                                                           
    CONECT  163  162  164                                                           
    CONECT  164  163  165                                                           
    CONECT  165  164                                                                
    MASTER      262    0    1    0    0    0    3    6  189    1   44    1          
    END                                                                             

    3D molecular view of vibration

    Displacement vectors
    Display
    Animation
    Display

    Still image of displacement vectors and GIF animation


    Mode 1

    Time-average properties and properties of the 10 lowest-frequency modes

    Fluctuation of atoms:
    Time average and for the 3 lowest-frequency modes.
    Fluctuation of dihedral angles:
    Time average and for the 3 lowest-frequency modes.
    Fluctuation of atomsFluctuation of dihedral angles

    Correlations between fluctuations of atoms

    Mode 1
    Correlations between fluctuations of atoms - Mode 1
    Time Average
    Time Average
    Distance map
    Distance map

    Calculation note

    PDB file name : pdb482d.ent

    Chains and HETATMs selected: 
      ATOM        A

    = Normal mode analysis calculation =

    No. of modes used in the calculation : All modes.

    Parameters of potential energies:
      1-4 and 1-5 non-bonded interactions: E(d) = A*exp(-d(PDB)**2/B**2)(d-d(PDB))**2.
      Loop-closing potential:              E(d) = A*(d-d(PDB))**2.
        for a disulfide bond and one of the bonds in the DNA and RNA sugar ring.
      where d and d(PDB) are distances between atoms in calculation and in PDB data, 
      respectively.

      Interaction type   A       B      Cutoff distance (A)
        1-4             1.00    5.00      100.00
        1-5             1.00    5.00      100.00
        Loop-closing  100.00

    Temperature adjustment by magnitude of fluctuation:
      Set to mean displacements of atoms       0.500 A

    Animation
      No. of frames: 11
      Mean displacements (A):    0.50

    Displacement vector
      Mean length of vectors (A):    3.00