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PDBsum entry 352d

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DNA PDB id
352d
Jmol
Contents
DNA/RNA
Metals
_CA ×9
_NA ×14
Waters ×560
HEADER    DNA                                     04-SEP-97   352D
TITLE     THE CRYSTAL STRUCTURE OF A PARALLEL-STRANDED PARALLEL-
TITLE    2 STRANDED GUANINE TETRAPLEX AT 0.95 ANGSTROM RESOLUTION
COMPND    MOL_ID: 1;
COMPND   2 MOLECULE: DNA (5'-D(*TP*GP*GP*GP*GP*T)-3');
COMPND   3 CHAIN: A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P;
COMPND   4 ENGINEERED: YES
SOURCE    MOL_ID: 1;
SOURCE   2 SYNTHETIC: YES
KEYWDS    U-DNA, QUADRUPLE HELIX, PARALLEL-STRANDED
EXPDTA    X-RAY DIFFRACTION
AUTHOR    K.PHILLIPS,Z.DAUTER,A.I.H.MURCHIE,D.M.J.LILLEY,B.LUISI
REVDAT   3   24-FEB-09 352D    1       VERSN
REVDAT   2   01-APR-03 352D    1       JRNL
REVDAT   1   10-NOV-97 352D    0
JRNL        AUTH   K.PHILLIPS,Z.DAUTER,A.I.MURCHIE,D.M.LILLEY,B.LUISI
JRNL        TITL   THE CRYSTAL STRUCTURE OF A PARALLEL-STRANDED
JRNL        TITL 2 GUANINE TETRAPLEX AT 0.95 A RESOLUTION.
JRNL        REF    J.MOL.BIOL.                   V. 273   171 1997
JRNL        REFN                   ISSN 0022-2836
JRNL        PMID   9367755
JRNL        DOI    10.1006/JMBI.1997.1292
REMARK   1
REMARK   2
REMARK   2 RESOLUTION.    0.95 ANGSTROMS.
REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : SHELXL-93
REMARK   3   AUTHORS     : G.M.SHELDRICK
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 0.95
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : NULL
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000
REMARK   3   COMPLETENESS FOR RANGE        (%) : NULL
REMARK   3   CROSS-VALIDATION METHOD           : NULL
REMARK   3   FREE R VALUE TEST SET SELECTION   : NULL
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT (NO CUTOFF).
REMARK   3   R VALUE   (WORKING + TEST SET, NO CUTOFF) : NULL
REMARK   3   R VALUE          (WORKING SET, NO CUTOFF) : 0.152
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) : 112719
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 : 1907
REMARK   3   HETEROGEN ATOMS    : 23
REMARK   3   SOLVENT ATOMS      : 560
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 : NULL
REMARK   3   SPECIAL CASE: NULL
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: NULL
REMARK   4
REMARK   4 352D 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; NULL
REMARK 200  TEMPERATURE           (KELVIN) : 100.00; 100.00
REMARK 200  PH                             : 6.60
REMARK 200  NUMBER OF CRYSTALS USED        : NULL
REMARK 200
REMARK 200  SYNCHROTRON              (Y/N) : Y; Y
REMARK 200  RADIATION SOURCE               : EMBL/DESY, HAMBURG; SRS
REMARK 200  BEAMLINE                       : BW7B; PX9.5
REMARK 200  X-RAY GENERATOR MODEL          : NULL; NULL
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M; M
REMARK 200  WAVELENGTH OR RANGE        (A) : NULL; NULL
REMARK 200  MONOCHROMATOR                  : NULL; NULL
REMARK 200  OPTICS                         : NULL; NULL
REMARK 200
REMARK 200  DETECTOR TYPE                  : NULL; NULL
REMARK 200  DETECTOR MANUFACTURER          : NULL; NULL
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO
REMARK 200  DATA SCALING SOFTWARE          : NULL
REMARK 200
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 112719
REMARK 200  RESOLUTION RANGE HIGH      (A) : 0.950
REMARK 200  RESOLUTION RANGE LOW       (A) : NULL
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200  COMPLETENESS FOR RANGE     (%) : 88.8
REMARK 200  DATA REDUNDANCY                : NULL
REMARK 200  R MERGE                    (I) : NULL
REMARK 200  R SYM                      (I) : NULL
REMARK 200   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   FOR SHELL         : NULL
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: NULL; NULL
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL
REMARK 200 SOFTWARE USED: NULL
REMARK 200 STARTING MODEL: NDB ENTRY UDF063 (PDB ENTRY 244D)
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS   (%): NULL
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: PH 6.60, VAPOR DIFFUSION, HANGING
REMARK 280  DROP, TEMPERATURE 278.00K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1
REMARK 290
REMARK 290      SYMOP   SYMMETRY
REMARK 290     NNNMMM   OPERATOR
REMARK 290       1555   X,Y,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
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1, 2, 3, 4
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: TETRAMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D
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
REMARK 350 BIOMOLECULE: 2
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: E, F, G, H
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
REMARK 350 BIOMOLECULE: 3
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: I, J, K, L
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
REMARK 350 BIOMOLECULE: 4
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: M, N, O, P
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000
REMARK 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465
REMARK 465   M RES C SSSEQI
REMARK 465      DT C    21
REMARK 465      DT K   101
REMARK 465      DT K   106
REMARK 470
REMARK 470 MISSING ATOM
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER;
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 470 I=INSERTION CODE):
REMARK 470   M RES CSSEQI  ATOMS
REMARK 470      DT B  11    O5'
REMARK 470      DT B  16    OP1  OP2  O5'  C5'  C4'  O4'  C3'
REMARK 470      DT B  16    O3'  C2'  C1'  N1   C2   O2   N3
REMARK 470      DT B  16    C4   O4   C5   C7   C6
REMARK 470      DG C  22    P    OP1  OP2
REMARK 470      DT E  46    C5'  C4'  O4'  C3'  O3'  C2'  C1'
REMARK 470      DT E  46    N1   C2   O2   N3   C4   O4   C5
REMARK 470      DT E  46    C7   C6
REMARK 470      DT G  61    O5'  C5'  C4'  O4'  C3'  C2'  C1'
REMARK 470      DT H  76    C5'  C4'  O4'  C3'  O3'  C2'  C1'
REMARK 470      DT L 111    O5'  C5'
REMARK 470      DT N 131    O5'  C5'  C4'  O4'  C3'  C2'  C1'
REMARK 470      DT O 141    O5'  C5'
REMARK 470      DT O 146    C5'  C4'  O4'  C3'  O3'  C2'  C1'
REMARK 470      DT O 146    N1   C2   O2   N3   C4   O4   C5
REMARK 470      DT O 146    C7   C6
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE
REMARK 500   OP1  DG  H    72     O    HOH H   336              2.12
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION
REMARK 500     DG B  12   O3'    DG B  12   C3'    -0.191
REMARK 500     DG B  13   P      DG B  13   O5'    -0.078
REMARK 500     DG B  13   O5'    DG B  13   C5'     0.177
REMARK 500     DG B  13   C5'    DG B  13   C4'    -0.075
REMARK 500     DG B  12   O3'    DG B  13   P      -0.077
REMARK 500     DG G  62   P      DG G  62   OP1    -0.207
REMARK 500     DG G  62   P      DG G  62   OP2     0.260
REMARK 500     DT H  71   O3'    DT H  71   C3'     0.147
REMARK 500     DG H  72   P      DG H  72   OP1    -0.346
REMARK 500     DG H  72   P      DG H  72   O5'    -0.146
REMARK 500     DG H  72   C5'    DG H  72   C4'    -0.795
REMARK 500     DT H  71   O3'    DG H  72   P      -0.278
REMARK 500     DT J  91   O3'    DT J  91   C3'     0.204
REMARK 500     DG J  92   P      DG J  92   OP2     0.124
REMARK 500     DG J  92   P      DG J  92   O5'    -0.090
REMARK 500     DG J  92   C5'    DG J  92   C4'     0.056
REMARK 500     DT J  91   O3'    DG J  92   P      -0.080
REMARK 500     DG K 103   O3'    DG K 103   C3'     0.282
REMARK 500     DG K 104   P      DG K 104   OP1     0.266
REMARK 500     DG K 104   P      DG K 104   OP2    -0.168
REMARK 500     DG K 104   O5'    DG K 104   C5'     0.182
REMARK 500     DG K 104   C5'    DG K 104   C4'    -0.077
REMARK 500     DG L 113   O3'    DG L 113   C3'    -0.285
REMARK 500     DG L 114   P      DG L 114   O5'    -0.072
REMARK 500     DG L 114   C5'    DG L 114   C4'     0.340
REMARK 500     DG L 114   C1'    DG L 114   N9     -0.092
REMARK 500     DG O 145   C1'    DG O 145   N9     -0.100
REMARK 500     DG P 155   O3'    DG P 155   C3'     0.229
REMARK 500     DT P 156   P      DT P 156   OP1     0.396
REMARK 500     DT P 156   P      DT P 156   OP2    -0.443
REMARK 500     DT P 156   P      DT P 156   O5'     0.109
REMARK 500     DT P 156   O5'    DT P 156   C5'    -0.159
REMARK 500     DT P 156   C5'    DT P 156   C4'    -0.188
REMARK 500     DG P 155   O3'    DT P 156   P      -0.106
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     DT A   1   C3' -  O3' -  P   ANGL. DEV. =   7.4 DEGREES
REMARK 500     DT A   6   O4' -  C1' -  N1  ANGL. DEV. =  -4.3 DEGREES
REMARK 500     DT B  11   C2  -  N3  -  C4  ANGL. DEV. =  -4.6 DEGREES
REMARK 500     DT B  11   N3  -  C4  -  C5  ANGL. DEV. =   4.0 DEGREES
REMARK 500     DG B  12   C4' -  C3' -  O3' ANGL. DEV. =  20.0 DEGREES
REMARK 500     DG B  13   O5' -  C5' -  C4' ANGL. DEV. =  -4.9 DEGREES
REMARK 500     DG B  12   C3' -  O3' -  P   ANGL. DEV. =  21.4 DEGREES
REMARK 500     DG B  14   C4' -  C3' -  C2' ANGL. DEV. =   6.3 DEGREES
REMARK 500     DG B  14   C3' -  C2' -  C1' ANGL. DEV. =  -7.7 DEGREES
REMARK 500     DG B  15   O5' -  C5' -  C4' ANGL. DEV. =  -6.0 DEGREES
REMARK 500     DG B  15   O4' -  C4' -  C3' ANGL. DEV. =  -3.2 DEGREES
REMARK 500     DG B  15   C4' -  C3' -  C2' ANGL. DEV. =   8.7 DEGREES
REMARK 500     DG B  15   C3' -  C2' -  C1' ANGL. DEV. =  -5.0 DEGREES
REMARK 500     DG B  15   O4' -  C1' -  N9  ANGL. DEV. =   2.0 DEGREES
REMARK 500     DG B  14   C3' -  O3' -  P   ANGL. DEV. =   7.2 DEGREES
REMARK 500     DG B  15   C3' -  O3' -  P   ANGL. DEV. =  10.5 DEGREES
REMARK 500     DG C  25   O5' -  C5' -  C4' ANGL. DEV. = -13.2 DEGREES
REMARK 500     DG C  25   C5' -  C4' -  C3' ANGL. DEV. =   9.5 DEGREES
REMARK 500     DG C  25   C5  -  C6  -  N1  ANGL. DEV. =   3.1 DEGREES
REMARK 500     DT C  26   O5' -  C5' -  C4' ANGL. DEV. =  -8.3 DEGREES
REMARK 500     DT C  26   C3' -  C2' -  C1' ANGL. DEV. =  -5.4 DEGREES
REMARK 500     DT C  26   C2  -  N3  -  C4  ANGL. DEV. =  -3.7 DEGREES
REMARK 500     DT D  31   C2  -  N3  -  C4  ANGL. DEV. =  -4.2 DEGREES
REMARK 500     DG D  32   O4' -  C1' -  N9  ANGL. DEV. =   2.5 DEGREES
REMARK 500     DG D  33   O5' -  C5' -  C4' ANGL. DEV. =  -4.9 DEGREES
REMARK 500     DG D  33   O4' -  C1' -  N9  ANGL. DEV. =   3.7 DEGREES
REMARK 500     DT D  36   O5' -  C5' -  C4' ANGL. DEV. =  -8.9 DEGREES
REMARK 500     DT D  36   O4' -  C4' -  C3' ANGL. DEV. =  -2.7 DEGREES
REMARK 500     DT D  36   C2  -  N3  -  C4  ANGL. DEV. =  -4.5 DEGREES
REMARK 500     DT D  36   N3  -  C4  -  C5  ANGL. DEV. =   4.2 DEGREES
REMARK 500     DG E  42   O4' -  C1' -  N9  ANGL. DEV. =  -4.2 DEGREES
REMARK 500     DG E  44   O4' -  C1' -  C2' ANGL. DEV. =  -4.9 DEGREES
REMARK 500     DG E  45   O5' -  C5' -  C4' ANGL. DEV. = -14.3 DEGREES
REMARK 500     DG E  45   P   -  O5' -  C5' ANGL. DEV. = -13.1 DEGREES
REMARK 500     DG E  45   C5' -  C4' -  O4' ANGL. DEV. =   8.3 DEGREES
REMARK 500     DG E  45   O4' -  C1' -  N9  ANGL. DEV. =  -6.7 DEGREES
REMARK 500     DT F  51   O4' -  C1' -  N1  ANGL. DEV. =   2.6 DEGREES
REMARK 500     DT F  51   C2  -  N3  -  C4  ANGL. DEV. =  -3.7 DEGREES
REMARK 500     DG F  55   O5' -  C5' -  C4' ANGL. DEV. =  -5.5 DEGREES
REMARK 500     DT F  56   O4' -  C4' -  C3' ANGL. DEV. =  -3.1 DEGREES
REMARK 500     DG G  62   OP1 -  P   -  OP2 ANGL. DEV. = -19.9 DEGREES
REMARK 500     DG G  62   O5' -  P   -  OP1 ANGL. DEV. =   9.5 DEGREES
REMARK 500     DG G  62   O5' -  C5' -  C4' ANGL. DEV. = -12.2 DEGREES
REMARK 500     DG G  62   O4' -  C4' -  C3' ANGL. DEV. =  -4.7 DEGREES
REMARK 500     DG G  62   C5' -  C4' -  C3' ANGL. DEV. = -11.0 DEGREES
REMARK 500     DG G  62   C5' -  C4' -  C3' ANGL. DEV. =  11.5 DEGREES
REMARK 500     DG G  62   C5' -  C4' -  O4' ANGL. DEV. = -12.0 DEGREES
REMARK 500     DG G  64   O5' -  C5' -  C4' ANGL. DEV. =  -6.3 DEGREES
REMARK 500     DG G  64   O4' -  C4' -  C3' ANGL. DEV. =   3.9 DEGREES
REMARK 500     DG G  64   C4' -  C3' -  C2' ANGL. DEV. =  -4.2 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS     139 ANGLE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500  M RES CSSEQI        RMS     TYPE
REMARK 500     DT A   6         0.07    SIDE_CHAIN
REMARK 500     DT H  71         0.06    SIDE_CHAIN
REMARK 500     DG H  74         0.05    SIDE_CHAIN
REMARK 500     DT I  86         0.07    SIDE_CHAIN
REMARK 500     DG L 114         0.06    SIDE_CHAIN
REMARK 500     DG M 124         0.07    SIDE_CHAIN
REMARK 500     DT N 136         0.07    SIDE_CHAIN
REMARK 500     DG O 142         0.06    SIDE_CHAIN
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 G 307        DISTANCE =  5.21 ANGSTROMS
REMARK 525    HOH C 419        DISTANCE =  5.34 ANGSTROMS
REMARK 525    HOH C 727        DISTANCE =  5.69 ANGSTROMS
REMARK 525    HOH O 630        DISTANCE =  6.12 ANGSTROMS
REMARK 525    HOH O 740        DISTANCE =  7.11 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                              NA A 159  NA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG B  13   O6
REMARK 620 2  DG D  33   O6  120.0
REMARK 620 3  DG A   2   O6   89.5 131.8
REMARK 620 4  DG A   3   O6   77.1  76.1  74.8
REMARK 620 5  DG B  12   O6   75.5 153.9  63.7 129.8
REMARK 620 6  DG C  22   O6  131.4  89.2  98.6 151.3  66.0
REMARK 620 7  DG C  23   O6   74.6  74.5 153.7 120.1  91.7  77.9
REMARK 620 8  DG D  32   O6  151.4  77.9  63.1  87.2  97.6  65.4 133.9
REMARK 620 N                    1     2     3     4     5     6     7
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              NA A 170  NA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG A   5   O6
REMARK 620 2  DG D  35   O6   89.7
REMARK 620 3  DG B  15   O6   90.4 179.6
REMARK 620 4  DG C  25   O6  176.8  88.5  91.3
REMARK 620 5 HOH F 201   O    93.0  92.1  88.3  89.7
REMARK 620 N                    1     2     3     4
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              CA A 177  CA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 HOH D 635   O
REMARK 620 2 HOH D 636   O     9.9
REMARK 620 3 HOH F 510   O   114.5 111.9
REMARK 620 4 HOH F 584   O    74.6  80.4  61.5
REMARK 620 5 HOH F 607   O    75.2  66.7  60.1  90.5
REMARK 620 6 HOH D 576   O    76.8  85.1 138.3  86.0 151.7
REMARK 620 7 HOH D 193   O    77.9  74.3 143.7 150.1  93.8  76.4
REMARK 620 8 HOH A 182   O   145.1 154.9  77.9  85.0 134.0  73.7 112.2
REMARK 620 9 HOH G 578   O   136.7 127.3  76.3 136.7  75.7 124.4  72.8  76.8
REMARK 620 N                    1     2     3     4     5     6     7     8
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              CA A 179  CA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 HOH D 225   O
REMARK 620 2 HOH D 227   O    76.3
REMARK 620 3 HOH D 268   O    72.6 122.6
REMARK 620 4 HOH A 459   O   133.8 149.4  79.1
REMARK 620 5 HOH D 594   O   142.6  78.4 144.8  72.7
REMARK 620 6 HOH D 282   O    74.4 102.5 113.6  84.8  84.8
REMARK 620 7 HOH O 222   O   123.7  82.1  77.0  82.7  78.9 161.8
REMARK 620 N                    1     2     3     4     5     6
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              NA B 164  NA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG D  34   O6
REMARK 620 2  DG A   4   O6   83.3
REMARK 620 3  DG C  24   O6   85.1 141.6
REMARK 620 4  DG B  14   O6  139.7  84.6  81.0
REMARK 620 N                    1     2     3
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              CA B 178  CA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 HOH A 180   O
REMARK 620 2 HOH A 572   O    78.3
REMARK 620 3 HOH B 181   O    74.0 131.0
REMARK 620 4 HOH B 574   O   111.0 158.9  70.1
REMARK 620 5 HOH F 190   O    74.5  83.4 125.2  81.2
REMARK 620 6 HOH A 580   O   121.7  86.0  75.7 103.4 158.3
REMARK 620 7 HOH E 215   O   149.5  81.5 136.0  81.9  80.8  78.9
REMARK 620 N                    1     2     3     4     5     6
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              CA C 176  CA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 HOH B 570   O
REMARK 620 2 HOH B 210   O    77.3
REMARK 620 3 HOH B 608   O    71.3  92.1
REMARK 620 4 HOH E 513   O   142.2  85.2  76.2
REMARK 620 5 HOH C 376   O   112.8 168.8  87.0  83.7
REMARK 620 6 HOH E 194   O   126.7  73.9 151.7  78.2 102.1
REMARK 620 7 HOH C 188   O    72.8 113.2 129.5 144.8  75.5  78.8
REMARK 620 N                    1     2     3     4     5     6
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              NA E 165  NA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG H  74   O6
REMARK 620 2  DG E  44   O6   84.4
REMARK 620 3  DG F  54   O6  137.8  81.9
REMARK 620 4  DG G  64   O6   83.6 140.4  82.1
REMARK 620 N                    1     2     3
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              NA E 169  NA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG E  45   O6
REMARK 620 2  DG H  75   O6   91.2
REMARK 620 3  DG F  55   O6   88.6 178.1
REMARK 620 4  DG G  65   O6  176.7  89.6  90.5
REMARK 620 5 HOH D 191   O    96.0  90.3  91.6  87.1
REMARK 620 N                    1     2     3     4
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              NA G 161  NA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG G  63   O6
REMARK 620 2  DG E  43   O6  122.8
REMARK 620 3  DG H  73   O6   76.2  76.8
REMARK 620 4  DG F  53   O6   76.4  76.2 121.1
REMARK 620 5  DG E  42   O6  150.6  75.0 133.1  87.1
REMARK 620 6  DG F  52   O6   84.5 135.1 148.0  77.3  68.1
REMARK 620 7  DG G  62   O6   75.3 147.5  82.9 136.3 102.2  67.5
REMARK 620 8  DG H  72   O6  132.9  84.9  74.6 150.8  66.3 102.1  65.2
REMARK 620 N                    1     2     3     4     5     6     7
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              CA G 174  CA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DT G  61   O2
REMARK 620 2 HOH G 253   O    82.2
REMARK 620 3 HOH G 593   O    91.1  76.2
REMARK 620 4 HOH L 223   O   103.4 149.9  74.2
REMARK 620 5 HOH O 577   O   175.1  93.2  86.2  79.8
REMARK 620 6 HOH N 203   O   105.7  77.8 146.6 127.0  74.7
REMARK 620 7 HOH N 197   O    73.8 137.5 137.4  71.2 110.9  75.8
REMARK 620 N                    1     2     3     4     5     6
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              NA I 166  NA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG K 105   O6
REMARK 620 2  DG J  95   O6   92.2
REMARK 620 3  DG L 115   O6   88.6 177.2
REMARK 620 4  DG I  85   O6  174.7  89.7  89.4
REMARK 620 5 HOH M 196   O    94.8  89.8  92.9  90.1
REMARK 620 N                    1     2     3     4
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              NA I 167  NA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG J  94   O6
REMARK 620 2  DG K 104   O6   83.3
REMARK 620 3  DG L 114   O6  139.6  83.8
REMARK 620 4  DG I  84   O6   83.9 142.7  83.7
REMARK 620 N                    1     2     3
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              NA K 162  NA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG J  93   O6
REMARK 620 2  DG K 103   O6   76.6
REMARK 620 3  DG I  83   O6   75.9 122.4
REMARK 620 4  DG L 113   O6  122.6  76.6  77.3
REMARK 620 5  DG I  82   O6   85.3 149.0  75.7 134.2
REMARK 620 6  DG J  92   O6   76.8  83.4 135.8 146.8  68.0
REMARK 620 7  DG K 102   O6  135.2  75.0 148.9  83.0 102.4  66.1
REMARK 620 8  DG L 112   O6  150.3 133.0  86.2  74.7  67.2 101.6  65.3
REMARK 620 N                    1     2     3     4     5     6     7
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              CA K 172  CA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 HOH P 189   O
REMARK 620 2 HOH O 597   O    90.6
REMARK 620 3 HOH O 620   O   144.7  67.4
REMARK 620 4 HOH K 221   O    77.9 141.8 136.3
REMARK 620 5 HOH O 714   O   148.7  92.2  63.1  80.7
REMARK 620 6 HOH O 198   O   112.3 144.7  79.0  71.9  81.9
REMARK 620 7 HOH P 195   O    72.3  87.2  79.1 122.3 139.0  75.5
REMARK 620 8 HOH K 586   O    75.4  65.9 115.9  75.9  77.4 144.0 137.3
REMARK 620 N                    1     2     3     4     5     6     7
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              NA M 157  NA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG O 143   O6
REMARK 620 2  DG M 123   O6  119.9
REMARK 620 3  DG M 122   O6  152.4  77.9
REMARK 620 4  DG N 132   O6   89.1 132.5  64.3
REMARK 620 5  DG N 133   O6   77.0  74.4  89.2  77.3
REMARK 620 6  DG O 142   O6   76.6 151.5  97.2  65.2 133.9
REMARK 620 7  DG P 152   O6  130.7  89.8  64.7  98.3 152.1  63.3
REMARK 620 8  DG P 153   O6   76.3  76.0 130.9 151.2 121.9  87.1  74.3
REMARK 620 N                    1     2     3     4     5     6     7
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              NA M 163  NA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG P 154   O6
REMARK 620 2  DG O 144   O6   84.5
REMARK 620 3  DG N 134   O6  142.9  84.5
REMARK 620 4  DG M 124   O6   83.8 140.7  82.7
REMARK 620 N                    1     2     3
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              NA M 168  NA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG P 155   O6
REMARK 620 2  DG O 145   O6   90.2
REMARK 620 3  DG N 135   O6  177.4  91.3
REMARK 620 4  DG M 125   O6   87.5 176.9  91.0
REMARK 620 5 HOH H 204   O    96.8  91.7  85.3  90.6
REMARK 620 N                    1     2     3     4
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              CA M 171  CA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 HOH I 565   O
REMARK 620 2 HOH J 571   O    82.0
REMARK 620 3 HOH M 202   O    79.0  79.7
REMARK 620 4 HOH M 569   O   135.3 125.3  73.4
REMARK 620 5 HOH E 579   O    78.6  82.3 152.9 133.6
REMARK 620 6 HOH P 209   O   149.2  74.1 114.6  75.2  79.2
REMARK 620 7 HOH P 520   O    79.7 160.2 103.8  73.8  86.9 120.0
REMARK 620 N                    1     2     3     4     5     6
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              CA N 173  CA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 HOH M 599   O
REMARK 620 2 HOH M 694   O    59.1
REMARK 620 3 HOH M 718   O    69.1 115.1
REMARK 620 4 HOH M 192   O   143.8  84.8 138.0
REMARK 620 5 HOH M 211   O    87.8  70.6 144.3  75.8
REMARK 620 6 HOH N 183   O   142.7 156.3  77.4  73.4 111.8
REMARK 620 7 HOH I 186   O    77.6 122.2  77.0 124.9  71.5  79.1
REMARK 620 8 HOH M 581   O    93.6  76.2  70.6  80.0 140.2  90.5 147.5
REMARK 620 N                    1     2     3     4     5     6     7
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              CA O 175  CA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 HOH K 228   O
REMARK 620 2 HOH H 226   O   155.5
REMARK 620 3 HOH D 217   O    73.5 128.5
REMARK 620 4 HOH H 187   O   129.9  72.3  74.1
REMARK 620 5 HOH D 248   O    96.7  80.5  77.1 111.9
REMARK 620 N                    1     2     3     4
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              NA A 160  NA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG A   2   O6
REMARK 620 2  DG B  12   O6   71.7
REMARK 620 3  DG C  22   O6  108.8  69.9
REMARK 620 4  DG D  32   O6   70.9 109.7  69.2
REMARK 620 5  DG E  42   O6  105.4  73.1 117.0 173.7
REMARK 620 6  DG F  52   O6   72.1 115.9 173.7 105.7  68.1
REMARK 620 7  DG G  62   O6  114.8 173.4 106.1  72.9 105.0  68.3
REMARK 620 8  DG H  72   O6  174.4 105.0  73.6 114.7  69.2 106.1  68.6
REMARK 620 N                    1     2     3     4     5     6     7
REMARK 620
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL
REMARK 620                              NA I 158  NA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1  DG I  82   O6
REMARK 620 2  DG J  92   O6   68.7
REMARK 620 3  DG K 102   O6  105.1  68.7
REMARK 620 4  DG L 112   O6   68.6 106.3  68.5
REMARK 620 5  DG M 122   O6   73.2 116.5 172.5 104.2
REMARK 620 6  DG N 132   O6  115.7 174.2 105.9  72.9  69.0
REMARK 620 7  DG O 142   O6  172.9 104.4  73.3 116.4 109.3  71.3
REMARK 620 8  DG P 152   O6  104.4  71.9 116.3 172.8  71.1 109.6  70.7
REMARK 620 N                    1     2     3     4     5     6     7
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA M 157
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA I 158
REMARK 800 SITE_IDENTIFIER: AC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA A 159
REMARK 800 SITE_IDENTIFIER: AC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA A 160
REMARK 800 SITE_IDENTIFIER: AC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA G 161
REMARK 800 SITE_IDENTIFIER: AC6
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA K 162
REMARK 800 SITE_IDENTIFIER: AC7
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA M 163
REMARK 800 SITE_IDENTIFIER: AC8
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA B 164
REMARK 800 SITE_IDENTIFIER: AC9
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA E 165
REMARK 800 SITE_IDENTIFIER: BC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA I 166
REMARK 800 SITE_IDENTIFIER: BC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA I 167
REMARK 800 SITE_IDENTIFIER: BC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA M 168
REMARK 800 SITE_IDENTIFIER: BC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA E 169
REMARK 800 SITE_IDENTIFIER: BC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA A 170
REMARK 800 SITE_IDENTIFIER: BC6
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA M 171
REMARK 800 SITE_IDENTIFIER: BC7
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA K 172
REMARK 800 SITE_IDENTIFIER: BC8
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA N 173
REMARK 800 SITE_IDENTIFIER: BC9
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA G 174
REMARK 800 SITE_IDENTIFIER: CC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA O 175
REMARK 800 SITE_IDENTIFIER: CC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA C 176
REMARK 800 SITE_IDENTIFIER: CC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 177
REMARK 800 SITE_IDENTIFIER: CC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA B 178
REMARK 800 SITE_IDENTIFIER: CC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 179
DBREF  352D A    1     6  PDB    352D     352D             1      6
DBREF  352D B   11    16  PDB    352D     352D            11     16
DBREF  352D C   21    26  PDB    352D     352D            21     26
DBREF  352D D   31    36  PDB    352D     352D            31     36
DBREF  352D E   41    46  PDB    352D     352D            41     46
DBREF  352D F   51    56  PDB    352D     352D            51     56
DBREF  352D G   61    66  PDB    352D     352D            61     66
DBREF  352D H   71    76  PDB    352D     352D            71     76
DBREF  352D I   81    86  PDB    352D     352D            81     86
DBREF  352D J   91    96  PDB    352D     352D            91     96
DBREF  352D K  101   106  PDB    352D     352D           101    106
DBREF  352D L  111   116  PDB    352D     352D           111    116
DBREF  352D M  121   126  PDB    352D     352D           121    126
DBREF  352D N  131   136  PDB    352D     352D           131    136
DBREF  352D O  141   146  PDB    352D     352D           141    146
DBREF  352D P  151   156  PDB    352D     352D           151    156
SEQRES   1 A    6   DT  DG  DG  DG  DG  DT
SEQRES   1 B    6   DT  DG  DG  DG  DG  DT
SEQRES   1 C    6   DT  DG  DG  DG  DG  DT
SEQRES   1 D    6   DT  DG  DG  DG  DG  DT
SEQRES   1 E    6   DT  DG  DG  DG  DG  DT
SEQRES   1 F    6   DT  DG  DG  DG  DG  DT
SEQRES   1 G    6   DT  DG  DG  DG  DG  DT
SEQRES   1 H    6   DT  DG  DG  DG  DG  DT
SEQRES   1 I    6   DT  DG  DG  DG  DG  DT
SEQRES   1 J    6   DT  DG  DG  DG  DG  DT
SEQRES   1 K    6   DT  DG  DG  DG  DG  DT
SEQRES   1 L    6   DT  DG  DG  DG  DG  DT
SEQRES   1 M    6   DT  DG  DG  DG  DG  DT
SEQRES   1 N    6   DT  DG  DG  DG  DG  DT
SEQRES   1 O    6   DT  DG  DG  DG  DG  DT
SEQRES   1 P    6   DT  DG  DG  DG  DG  DT
HET     NA  M 157       1
HET     NA  I 158       1
HET     NA  A 159       1
HET     NA  A 160       1
HET     NA  G 161       1
HET     NA  K 162       1
HET     NA  M 163       1
HET     NA  B 164       1
HET     NA  E 165       1
HET     NA  I 166       1
HET     NA  I 167       1
HET     NA  M 168       1
HET     NA  E 169       1
HET     NA  A 170       1
HET     CA  M 171       1
HET     CA  K 172       1
HET     CA  N 173       1
HET     CA  G 174       1
HET     CA  O 175       1
HET     CA  C 176       1
HET     CA  A 177       1
HET     CA  B 178       1
HET     CA  A 179       1
HETNAM      NA SODIUM ION
HETNAM      CA CALCIUM ION
FORMUL  17   NA    14(NA 1+)
FORMUL  31   CA    9(CA 2+)
FORMUL  40  HOH   *560(H2 O)
LINK        NA    NA A 159                 O6   DG B  13     1555   1555  2.55
LINK        NA    NA A 159                 O6   DG D  33     1555   1555  2.57
LINK        NA    NA A 170                 O6   DG A   5     1555   1555  2.32
LINK        NA    NA A 170                 O6   DG D  35     1555   1555  2.30
LINK        NA    NA A 170                 O6   DG B  15     1555   1555  2.31
LINK        NA    NA A 170                 O6   DG C  25     1555   1555  2.29
LINK        CA    CA A 177                 O   HOH D 635     1555   1555  2.42
LINK        CA    CA A 177                 O   HOH D 636     1555   1555  2.55
LINK        CA    CA A 177                 O   HOH F 510     1555   1555  2.35
LINK        CA    CA A 177                 O   HOH F 584     1555   1555  2.34
LINK        CA    CA A 177                 O   HOH F 607     1555   1555  2.41
LINK        CA    CA A 177                 O   HOH D 576     1555   1555  2.44
LINK        CA    CA A 177                 O   HOH D 193     1555   1555  2.40
LINK        CA    CA A 177                 O   HOH A 182     1555   1555  2.39
LINK        CA    CA A 177                 O   HOH G 578     1555   1555  2.46
LINK        CA    CA A 179                 O   HOH D 225     1555   1555  2.44
LINK        CA    CA A 179                 O   HOH D 227     1555   1555  2.39
LINK        CA    CA A 179                 O   HOH D 268     1555   1555  2.39
LINK        CA    CA A 179                 O   HOH A 459     1555   1555  2.44
LINK        CA    CA A 179                 O   HOH D 594     1555   1555  2.33
LINK        CA    CA A 179                 O   HOH D 282     1555   1555  2.42
LINK        NA    NA B 164                 O6   DG D  34     1555   1555  2.37
LINK        NA    NA B 164                 O6   DG A   4     1555   1555  2.41
LINK        NA    NA B 164                 O6   DG C  24     1555   1555  2.40
LINK        NA    NA B 164                 O6   DG B  14     1555   1555  2.35
LINK        CA    CA B 178                 O   HOH A 180     1555   1555  2.38
LINK        CA    CA B 178                 O   HOH A 572     1555   1555  2.39
LINK        CA    CA B 178                 O   HOH B 181     1555   1555  2.50
LINK        CA    CA B 178                 O   HOH B 574     1555   1555  2.37
LINK        CA    CA B 178                 O   HOH F 190     1555   1555  2.41
LINK        CA    CA B 178                 O   HOH A 580     1555   1555  2.40
LINK        CA    CA B 178                 O   HOH E 215     1555   1555  2.39
LINK        CA    CA C 176                 O   HOH B 570     1555   1555  2.47
LINK        CA    CA C 176                 O   HOH B 210     1555   1555  2.38
LINK        CA    CA C 176                 O   HOH B 608     1555   1555  2.35
LINK        CA    CA C 176                 O   HOH E 513     1555   1555  2.39
LINK        CA    CA C 176                 O   HOH C 376     1555   1555  2.31
LINK        CA    CA C 176                 O   HOH E 194     1555   1555  2.43
LINK        CA    CA C 176                 O   HOH C 188     1555   1555  2.39
LINK        NA    NA E 165                 O6   DG H  74     1555   1555  2.38
LINK        NA    NA E 165                 O6   DG E  44     1555   1555  2.41
LINK        NA    NA E 165                 O6   DG F  54     1555   1555  2.38
LINK        NA    NA E 165                 O6   DG G  64     1555   1555  2.42
LINK        NA    NA E 169                 O6   DG E  45     1555   1555  2.28
LINK        NA    NA E 169                 O6   DG H  75     1555   1555  2.31
LINK        NA    NA E 169                 O6   DG F  55     1555   1555  2.30
LINK        NA    NA E 169                 O6   DG G  65     1555   1555  2.30
LINK        NA    NA G 161                 O6   DG G  63     1555   1555  2.52
LINK        NA    NA G 161                 O6   DG E  43     1555   1555  2.51
LINK        NA    NA G 161                 O6   DG H  73     1555   1555  2.53
LINK        NA    NA G 161                 O6   DG F  53     1555   1555  2.52
LINK        CA    CA G 174                 O2   DT G  61     1555   1555  2.41
LINK        CA    CA G 174                 O   HOH G 253     1555   1555  2.35
LINK        CA    CA G 174                 O   HOH G 593     1555   1555  2.41
LINK        NA    NA I 166                 O6   DG K 105     1555   1555  2.30
LINK        NA    NA I 166                 O6   DG J  95     1555   1555  2.28
LINK        NA    NA I 166                 O6   DG L 115     1555   1555  2.31
LINK        NA    NA I 166                 O6   DG I  85     1555   1555  2.30
LINK        NA    NA I 167                 O6   DG J  94     1555   1555  2.38
LINK        NA    NA I 167                 O6   DG K 104     1555   1555  2.39
LINK        NA    NA I 167                 O6   DG L 114     1555   1555  2.37
LINK        NA    NA I 167                 O6   DG I  84     1555   1555  2.41
LINK        NA    NA K 162                 O6   DG J  93     1555   1555  2.53
LINK        NA    NA K 162                 O6   DG K 103     1555   1555  2.49
LINK        NA    NA K 162                 O6   DG I  83     1555   1555  2.52
LINK        NA    NA K 162                 O6   DG L 113     1555   1555  2.48
LINK        CA    CA K 172                 O   HOH P 189     1555   1555  2.41
LINK        CA    CA K 172                 O   HOH O 597     1555   1555  2.40
LINK        CA    CA K 172                 O   HOH O 620     1555   1555  2.30
LINK        CA    CA K 172                 O   HOH K 221     1555   1555  2.46
LINK        CA    CA K 172                 O   HOH O 714     1555   1555  2.31
LINK        CA    CA K 172                 O   HOH O 198     1555   1555  2.41
LINK        CA    CA K 172                 O   HOH P 195     1555   1555  2.43
LINK        CA    CA K 172                 O   HOH K 586     1555   1555  2.50
LINK        NA    NA M 157                 O6   DG O 143     1555   1555  2.53
LINK        NA    NA M 157                 O6   DG M 123     1555   1555  2.58
LINK        NA    NA M 163                 O6   DG P 154     1555   1555  2.38
LINK        NA    NA M 163                 O6   DG O 144     1555   1555  2.36
LINK        NA    NA M 163                 O6   DG N 134     1555   1555  2.38
LINK        NA    NA M 163                 O6   DG M 124     1555   1555  2.39
LINK        NA    NA M 168                 O6   DG P 155     1555   1555  2.29
LINK        NA    NA M 168                 O6   DG O 145     1555   1555  2.29
LINK        NA    NA M 168                 O6   DG N 135     1555   1555  2.32
LINK        NA    NA M 168                 O6   DG M 125     1555   1555  2.33
LINK        CA    CA M 171                 O   HOH I 565     1555   1555  2.38
LINK        CA    CA M 171                 O   HOH J 571     1555   1555  2.42
LINK        CA    CA M 171                 O   HOH M 202     1555   1555  2.37
LINK        CA    CA M 171                 O   HOH M 569     1555   1555  2.42
LINK        CA    CA M 171                 O   HOH E 579     1555   1555  2.40
LINK        CA    CA M 171                 O   HOH P 209     1555   1555  2.39
LINK        CA    CA M 171                 O   HOH P 520     1555   1555  2.35
LINK        CA    CA N 173                 O   HOH M 599     1555   1555  2.31
LINK        CA    CA N 173                 O   HOH M 694     1555   1555  2.53
LINK        CA    CA N 173                 O   HOH M 718     1555   1555  2.56
LINK        CA    CA N 173                 O   HOH M 192     1555   1555  2.44
LINK        CA    CA N 173                 O   HOH M 211     1555   1555  2.40
LINK        CA    CA N 173                 O   HOH N 183     1555   1555  2.36
LINK        CA    CA N 173                 O   HOH I 186     1555   1555  2.47
LINK        CA    CA N 173                 O   HOH M 581     1555   1555  2.35
LINK        CA    CA O 175                 O   HOH K 228     1555   1555  2.40
LINK        NA    NA A 170                 O   HOH F 201     1555   1545  2.39
LINK        CA    CA A 179                 O   HOH O 222     1555   1554  2.34
LINK        NA    NA E 169                 O   HOH D 191     1555   1565  2.41
LINK        CA    CA G 174                 O   HOH L 223     1555   1554  2.44
LINK        CA    CA G 174                 O   HOH O 577     1555   1554  2.35
LINK        CA    CA G 174                 O   HOH N 203     1555   1554  2.44
LINK        CA    CA G 174                 O   HOH N 197     1555   1554  2.37
LINK        NA    NA I 166                 O   HOH M 196     1555   1565  2.39
LINK        NA    NA M 168                 O   HOH H 204     1555   1546  2.37
LINK        CA    CA O 175                 O   HOH H 226     1555   1556  2.44
LINK        CA    CA O 175                 O   HOH D 217     1555   1556  2.49
LINK        CA    CA O 175                 O   HOH H 187     1555   1556  2.39
LINK        CA    CA O 175                 O   HOH D 248     1555   1556  2.37
LINK         O6   DG A   2                NA    NA A 159     1555   1555  3.00
LINK         O6   DG A   2                NA    NA A 160     1555   1555  2.65
LINK         O6   DG A   3                NA    NA A 159     1555   1555  2.61
LINK         O6   DG B  12                NA    NA A 159     1555   1555  2.91
LINK         O6   DG B  12                NA    NA A 160     1555   1555  2.68
LINK         O6   DG C  22                NA    NA A 159     1555   1555  2.78
LINK         O6   DG C  22                NA    NA A 160     1555   1555  2.73
LINK         O6   DG C  23                NA    NA A 159     1555   1555  2.68
LINK         O6   DG D  32                NA    NA A 159     1555   1555  2.90
LINK         O6   DG D  32                NA    NA A 160     1555   1555  2.67
LINK         O6   DG E  42                NA    NA A 160     1555   1555  2.70
LINK         O6   DG E  42                NA    NA G 161     1555   1555  2.72
LINK         O6   DG F  52                NA    NA A 160     1555   1555  2.76
LINK         O6   DG F  52                NA    NA G 161     1555   1555  2.73
LINK         O6   DG G  62                NA    NA A 160     1555   1555  2.75
LINK         O6   DG G  62                NA    NA G 161     1555   1555  2.83
LINK         O6   DG H  72                NA    NA A 160     1555   1555  2.69
LINK         O6   DG H  72                NA    NA G 161     1555   1555  2.87
LINK         O6   DG I  82                NA    NA I 158     1555   1555  2.72
LINK         O6   DG I  82                NA    NA K 162     1555   1555  2.70
LINK         O6   DG J  92                NA    NA I 158     1555   1555  2.74
LINK         O6   DG J  92                NA    NA K 162     1555   1555  2.81
LINK         O6   DG K 102                NA    NA I 158     1555   1555  2.76
LINK         O6   DG K 102                NA    NA K 162     1555   1555  2.89
LINK         O6   DG L 112                NA    NA I 158     1555   1555  2.71
LINK         O6   DG L 112                NA    NA K 162     1555   1555  2.83
LINK         O6   DG M 122                NA    NA I 158     1555   1555  2.69
LINK         O6   DG M 122                NA    NA M 157     1555   1555  2.88
LINK         O6   DG N 132                NA    NA I 158     1555   1555  2.70
LINK         O6   DG N 132                NA    NA M 157     1555   1555  2.86
LINK         O6   DG N 133                NA    NA M 157     1555   1555  2.61
LINK         O6   DG O 142                NA    NA I 158     1555   1555  2.66
LINK         O6   DG O 142                NA    NA M 157     1555   1555  2.93
LINK         O6   DG P 152                NA    NA I 158     1555   1555  2.71
LINK         O6   DG P 152                NA    NA M 157     1555   1555  2.98
LINK         O6   DG P 153                NA    NA M 157     1555   1555  2.60
SITE     1 AC1  9  NA I 158   DG M 122   DG M 123   DG N 132
SITE     2 AC1  9  DG N 133   DG O 142   DG O 143   DG P 152
SITE     3 AC1  9  DG P 153
SITE     1 AC2 10  DG I  82   DG J  92   DG K 102   NA K 162
SITE     2 AC2 10  DG L 112   DG M 122   NA M 157   DG N 132
SITE     3 AC2 10  DG O 142   DG P 152
SITE     1 AC3  9  DG A   2   DG A   3   NA A 160   DG B  12
SITE     2 AC3  9  DG B  13   DG C  22   DG C  23   DG D  32
SITE     3 AC3  9  DG D  33
SITE     1 AC4 10  DG A   2   NA A 159   DG B  12   DG C  22
SITE     2 AC4 10  DG D  32   DG E  42   DG F  52   DG G  62
SITE     3 AC4 10  NA G 161   DG H  72
SITE     1 AC5 10  NA A 160   DG E  42   DG E  43   NA E 165
SITE     2 AC5 10  DG F  52   DG F  53   DG G  62   DG G  63
SITE     3 AC5 10  DG H  72   DG H  73
SITE     1 AC6 10  DG I  82   DG I  83   NA I 158   NA I 167
SITE     2 AC6 10  DG J  92   DG J  93   DG K 102   DG K 103
SITE     3 AC6 10  DG L 112   DG L 113
SITE     1 AC7  8  DG M 123   DG M 124   DG N 133   DG N 134
SITE     2 AC7  8  DG O 143   DG O 144   DG P 153   DG P 154
SITE     1 AC8  8  DG A   3   DG A   4   DG B  13   DG B  14
SITE     2 AC8  8  DG C  23   DG C  24   DG D  33   DG D  34
SITE     1 AC9  9  DG E  43   DG E  44   DG F  53   DG F  54
SITE     2 AC9  9  DG G  63   DG G  64   NA G 161   DG H  73
SITE     3 AC9  9  DG H  74
SITE     1 BC1  5  DG I  85   DG J  95   DG K 105   DG L 115
SITE     2 BC1  5 HOH M 196
SITE     1 BC2  9  DG I  83   DG I  84   DG J  93   DG J  94
SITE     2 BC2  9  DG K 103   DG K 104   NA K 162   DG L 113
SITE     3 BC2  9  DG L 114
SITE     1 BC3  5 HOH H 204   DG M 125   DG N 135   DG O 145
SITE     2 BC3  5  DG P 155
SITE     1 BC4  5 HOH D 191   DG E  45   DG F  55   DG G  65
SITE     2 BC4  5  DG H  75
SITE     1 BC5  5  DG A   5   DG B  15   DG C  25   DG D  35
SITE     2 BC5  5 HOH F 201
SITE     1 BC6  7 HOH E 579  HOH I 565  HOH J 571  HOH M 202
SITE     2 BC6  7 HOH M 569  HOH P 209  HOH P 520
SITE     1 BC7  8 HOH K 221  HOH K 586  HOH O 198  HOH O 597
SITE     2 BC7  8 HOH O 620  HOH O 714  HOH P 189  HOH P 195
SITE     1 BC8  8 HOH I 186  HOH M 192  HOH M 211  HOH M 581
SITE     2 BC8  8 HOH M 599  HOH M 694  HOH M 718  HOH N 183
SITE     1 BC9  7  DT G  61  HOH G 253  HOH G 593  HOH L 223
SITE     2 BC9  7 HOH N 197  HOH N 203  HOH O 577
SITE     1 CC1  5 HOH D 217  HOH D 248  HOH H 187  HOH H 226
SITE     2 CC1  5 HOH K 228
SITE     1 CC2  7 HOH B 210  HOH B 570  HOH B 608  HOH C 188
SITE     2 CC2  7 HOH C 376  HOH E 194  HOH E 513
SITE     1 CC3  9 HOH A 182  HOH D 193  HOH D 576  HOH D 635
SITE     2 CC3  9 HOH D 636  HOH F 510  HOH F 584  HOH F 607
SITE     3 CC3  9 HOH G 578
SITE     1 CC4  7 HOH A 180  HOH A 572  HOH A 580  HOH B 181
SITE     2 CC4  7 HOH B 574  HOH E 215  HOH F 190
SITE     1 CC5  7 HOH A 459  HOH D 225  HOH D 227  HOH D 268
SITE     2 CC5  7 HOH D 282  HOH D 594  HOH O 222
CRYST1   28.280   34.780   56.230  74.31  77.68  89.81 P 1          16
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      0.035361 -0.000117 -0.008001        0.00000
SCALE2      0.000000  0.028752 -0.008259        0.00000
SCALE3      0.000000  0.000000  0.018939        0.00000
      
 References

 

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