Header list of 1n14.pdb file
Complete list - b 23 2 Bytes
HEADER DNA 16-OCT-02 1N14
TITLE STRUCTURE AND DYNAMICS OF THIOGUANINE-MODIFIED DUPLEX DNA IN
TITLE 2 COMPARISON WITH UNMODIFIED DNA; STRUCTURE OF UNMODIFIED DUPLEX DNA
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*GP*CP*TP*AP*AP*GP*GP*AP*AP*AP*GP*CP*C)-3';
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 MOL_ID: 2;
COMPND 6 MOLECULE: 5'-D(*GP*GP*CP*TP*TP*TP*CP*CP*TP*TP*AP*GP*C)-3';
COMPND 7 CHAIN: B;
COMPND 8 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 MOL_ID: 2;
SOURCE 4 SYNTHETIC: YES
KEYWDS MERCAPTOPURINE, THIOGUANINE, ANTI-CANCER THERAPY, DNA
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR L.SOMERVILLE,E.Y.KRYNETSKI,N.F.KRYNETSKAIA,R.D.BEGER,W.ZHANG,
AUTHOR 2 C.A.MARHEFKA,W.E.EVANS,R.W.KRIWACKI
REVDAT 4 23-FEB-22 1N14 1 REMARK
REVDAT 3 24-FEB-09 1N14 1 VERSN
REVDAT 2 15-APR-03 1N14 1 JRNL
REVDAT 1 23-OCT-02 1N14 0
JRNL AUTH L.SOMERVILLE,E.Y.KRYNETSKI,N.F.KRYNETSKAIA,R.D.BEGER,
JRNL AUTH 2 W.ZHANG,C.A.MARHEFKA,W.E.EVANS,R.W.KRIWACKI
JRNL TITL STRUCTURE AND DYNAMICS OF THIOGUANINE-MODIFIED DUPLEX DNA
JRNL REF J.BIOL.CHEM. V. 278 1005 2003
JRNL REFN ISSN 0021-9258
JRNL PMID 12401802
JRNL DOI 10.1074/JBC.M204243200
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1, X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER, A. (X-PLOR), BRUNGER, A. (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: RESTRAINED MOLECULAR DYNAMICS (RMD)
REMARK 3 STRUCTURE REFINEMENT OF B-DNA STARTING STRUCTURES WAS PERFORMED
REMARK 3 USING AN XPLOR 3.1 (26) SIMULATED ANNEALING PROTOCOL EMPLOYING
REMARK 3 THE CHEATHAM, ET AL. (19), FORCE FIELD. THIS FORCE FIELD WAS
REMARK 3 MODIFIED TO INCLUDE PARAMETERIZATION OF THIOG, AS DESCRIBED
REMARK 3 ABOVE. STARTING STRUCTURES WERE ENERGY MINIMIZED BY 160 STEPS OF
REMARK 3 POWELLS CONJUGATE GRADIENT MINIMIZATION FOLLOWED BY RMD WHILE
REMARK 3 HEATING TO 600 K AT 50 K SEC-1, COOLING TO 300 K AT 25 K SEC-1,
REMARK 3 AND EQUILIBRATING AT 293 K OVER 250 PS.
REMARK 4
REMARK 4 1N14 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-OCT-02.
REMARK 100 THE DEPOSITION ID IS D_1000017388.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 293
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : APPROX. 65 MM
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : SINGLE-STRANDED
REMARK 210 OLIGODEOXYRIBONUCLEOTIDES, D(5-
REMARK 210 GCTAAGGAAAGCC-3) AND THE
REMARK 210 COMPLEMENTARY STRAND D(5-
REMARK 210 GGCTTTCCTTAGC-3), WERE
REMARK 210 SYNTHESIZED USING STANDARD
REMARK 210 PHOSPHORAMIDITE CHEMISTRY.
REMARK 210 SINGLE-STRANDED DNA MOLECULES
REMARK 210 WERE PURIFIED USING ANION
REMARK 210 EXCHANGE CHROMATOGRAPHY (MONOQ
REMARK 210 HR 5/5, PHARMACIA BIOTECH).
REMARK 210 PURITY WAS CONFIRMED BY UV
REMARK 210 SPECTROSCOPY, ANALYTICAL ANION
REMARK 210 EXCHANGE CHROMATOGRAPHY, AND
REMARK 210 MASS SPECTROMETRY. THE GC AND
REMARK 210 THIOGC DNA DUPLEXES WERE EACH
REMARK 210 PREPARED BY ANNEALING EITHER
REMARK 210 EQUIMOLAR AMOUNTS OF
REMARK 210 COMPLIMENTARY STRANDS OR A 1.2
REMARK 210 MOLAR EXCESS OF THE UNMODIFIED
REMARK 210 STRAND TO THE MODIFIED STRAND IN
REMARK 210 BUFFER A (10 MM SODIUM PHOSPHATE,
REMARK 210 50 MM NACL, PH 7.0) AT 70 C FOR
REMARK 210 5 MIN., FOLLOWED BY SLOW COOLING
REMARK 210 OVER 12 HOURS TO ROOM
REMARK 210 TEMPERATURE. DNA DUPLEXES WERE
REMARK 210 PURIFIED USING GEL FILTRATION
REMARK 210 CHROMATOGRAPHY (SUPERDEX PEPTIDE
REMARK 210 HR 10/30, PHARMACIA BIOTECH) IN
REMARK 210 BUFFER A.
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 800 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : RESTRAINED MOLECULAR DYNAMICS,
REMARK 210 RELAXATION MATRIX ANALYSIS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : BACK CALCULATED DATA AGREE WITH
REMARK 210 EXPERIMENTAL NOESY SPECTRUM
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: NULL
REMARK 215
REMARK 215 NMR STUDY
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
REMARK 215 THESE RECORDS ARE MEANINGLESS.
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION
REMARK 500 1 DT A 3 P DT A 3 O5' 0.077
REMARK 500 1 DT A 3 C2 DT A 3 O2 0.058
REMARK 500 1 DA A 4 P DA A 4 O5' 0.098
REMARK 500 1 DA A 4 C5' DA A 4 C4' 0.072
REMARK 500 1 DA A 4 C5 DA A 4 N7 0.038
REMARK 500 1 DA A 4 C8 DA A 4 N9 -0.053
REMARK 500 1 DA A 4 C6 DA A 4 N6 -0.058
REMARK 500 1 DA A 5 C2 DA A 5 N3 -0.062
REMARK 500 1 DA A 5 C5 DA A 5 C6 0.066
REMARK 500 1 DA A 5 C8 DA A 5 N9 0.054
REMARK 500 1 DA A 5 O3' DG A 6 P 0.102
REMARK 500 1 DG A 6 O4' DG A 6 C1' -0.107
REMARK 500 1 DG A 6 O4' DG A 6 C4' -0.080
REMARK 500 1 DG A 6 N1 DG A 6 C2 -0.092
REMARK 500 1 DG A 7 C5 DG A 7 N7 0.046
REMARK 500 1 DA A 8 C6 DA A 8 N1 -0.052
REMARK 500 1 DA A 8 C6 DA A 8 N6 -0.054
REMARK 500 1 DA A 9 O3' DA A 9 C3' -0.042
REMARK 500 1 DG A 11 C5' DG A 11 C4' 0.048
REMARK 500 1 DG A 11 O4' DG A 11 C4' -0.063
REMARK 500 1 DG A 11 N1 DG A 11 C2 -0.055
REMARK 500 1 DC A 12 C4 DC A 12 N4 -0.069
REMARK 500 1 DC A 13 N3 DC A 13 C4 -0.044
REMARK 500 1 DG B 14 C5' DG B 14 C4' 0.049
REMARK 500 1 DG B 15 C5 DG B 15 N7 0.039
REMARK 500 1 DC B 16 P DC B 16 O5' -0.070
REMARK 500 1 DT B 18 N3 DT B 18 C4 -0.063
REMARK 500 1 DT B 19 C5' DT B 19 C4' 0.063
REMARK 500 1 DC B 20 C5' DC B 20 C4' 0.055
REMARK 500 1 DC B 20 C2 DC B 20 N3 0.057
REMARK 500 1 DC B 21 C4 DC B 21 N4 -0.079
REMARK 500 1 DC B 21 N1 DC B 21 C6 -0.039
REMARK 500 1 DC B 21 N3 DC B 21 C4 -0.050
REMARK 500 1 DC B 21 C4 DC B 21 C5 0.051
REMARK 500 1 DC B 21 C5 DC B 21 C6 0.073
REMARK 500 1 DT B 22 C5' DT B 22 C4' 0.130
REMARK 500 1 DT B 22 C3' DT B 22 C2' 0.074
REMARK 500 1 DT B 22 C5 DT B 22 C7 0.062
REMARK 500 1 DT B 23 C2' DT B 23 C1' 0.105
REMARK 500 1 DT B 23 O4' DT B 23 C4' -0.152
REMARK 500 1 DT B 23 O3' DA B 24 P 0.096
REMARK 500 1 DA B 24 C4 DA B 24 C5 -0.050
REMARK 500 1 DA B 24 C6 DA B 24 N1 -0.061
REMARK 500 1 DG B 25 C4' DG B 25 C3' 0.069
REMARK 500 1 DG B 25 C3' DG B 25 C2' -0.058
REMARK 500 1 DG B 25 C5 DG B 25 C6 0.062
REMARK 500 1 DG B 25 C5 DG B 25 N7 0.041
REMARK 500 1 DC B 26 P DC B 26 O5' 0.077
REMARK 500 1 DC B 26 C4 DC B 26 N4 -0.062
REMARK 500 1 DC B 26 N1 DC B 26 C2 0.063
REMARK 500
REMARK 500 THIS ENTRY HAS 1041 BOND DEVIATIONS.
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 1 DG A 1 O4' - C1' - C2' ANGL. DEV. = -7.4 DEGREES
REMARK 500 1 DG A 1 O4' - C1' - N9 ANGL. DEV. = 11.7 DEGREES
REMARK 500 1 DG A 1 C4 - C5 - C6 ANGL. DEV. = -4.5 DEGREES
REMARK 500 1 DG A 1 C5 - C6 - N1 ANGL. DEV. = 3.9 DEGREES
REMARK 500 1 DG A 1 C8 - N9 - C4 ANGL. DEV. = -3.5 DEGREES
REMARK 500 1 DG A 1 N9 - C4 - C5 ANGL. DEV. = 2.6 DEGREES
REMARK 500 1 DG A 1 C6 - C5 - N7 ANGL. DEV. = 5.9 DEGREES
REMARK 500 1 DG A 1 N1 - C6 - O6 ANGL. DEV. = -4.1 DEGREES
REMARK 500 1 DC A 2 C4 - C5 - C6 ANGL. DEV. = 3.0 DEGREES
REMARK 500 1 DC A 2 C5 - C6 - N1 ANGL. DEV. = -3.7 DEGREES
REMARK 500 1 DC A 2 N1 - C2 - O2 ANGL. DEV. = 4.3 DEGREES
REMARK 500 1 DT A 3 O3' - P - O5' ANGL. DEV. = -13.3 DEGREES
REMARK 500 1 DT A 3 C3' - C2' - C1' ANGL. DEV. = -5.3 DEGREES
REMARK 500 1 DT A 3 O4' - C1' - N1 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 DT A 3 N3 - C4 - O4 ANGL. DEV. = -4.3 DEGREES
REMARK 500 1 DT A 3 C4 - C5 - C7 ANGL. DEV. = 5.4 DEGREES
REMARK 500 1 DT A 3 C6 - C5 - C7 ANGL. DEV. = -4.1 DEGREES
REMARK 500 1 DA A 4 C4' - C3' - C2' ANGL. DEV. = -5.2 DEGREES
REMARK 500 1 DA A 4 O4' - C1' - N9 ANGL. DEV. = 8.2 DEGREES
REMARK 500 1 DA A 4 N1 - C2 - N3 ANGL. DEV. = -3.5 DEGREES
REMARK 500 1 DA A 4 C4 - C5 - C6 ANGL. DEV. = -6.3 DEGREES
REMARK 500 1 DA A 4 C5 - C6 - N1 ANGL. DEV. = 6.6 DEGREES
REMARK 500 1 DA A 4 C6 - C5 - N7 ANGL. DEV. = 5.9 DEGREES
REMARK 500 1 DA A 4 N1 - C6 - N6 ANGL. DEV. = -6.2 DEGREES
REMARK 500 1 DA A 5 C4' - C3' - C2' ANGL. DEV. = -4.6 DEGREES
REMARK 500 1 DA A 5 C3' - C2' - C1' ANGL. DEV. = 9.2 DEGREES
REMARK 500 1 DA A 5 O4' - C1' - N9 ANGL. DEV. = 4.3 DEGREES
REMARK 500 1 DA A 5 N1 - C2 - N3 ANGL. DEV. = -4.0 DEGREES
REMARK 500 1 DA A 5 C2 - N3 - C4 ANGL. DEV. = 4.7 DEGREES
REMARK 500 1 DA A 5 C4 - C5 - C6 ANGL. DEV. = -5.3 DEGREES
REMARK 500 1 DA A 5 C4 - C5 - N7 ANGL. DEV. = 3.9 DEGREES
REMARK 500 1 DG A 6 O4' - C1' - C2' ANGL. DEV. = -7.3 DEGREES
REMARK 500 1 DG A 6 O4' - C1' - N9 ANGL. DEV. = 4.7 DEGREES
REMARK 500 1 DG A 6 C6 - N1 - C2 ANGL. DEV. = -3.9 DEGREES
REMARK 500 1 DG A 6 C2 - N3 - C4 ANGL. DEV. = 4.1 DEGREES
REMARK 500 1 DG A 6 N3 - C4 - C5 ANGL. DEV. = -3.2 DEGREES
REMARK 500 1 DG A 6 C4 - C5 - C6 ANGL. DEV. = -3.7 DEGREES
REMARK 500 1 DG A 6 C5 - C6 - N1 ANGL. DEV. = 4.4 DEGREES
REMARK 500 1 DG A 6 N7 - C8 - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 1 DG A 6 C8 - N9 - C4 ANGL. DEV. = -4.7 DEGREES
REMARK 500 1 DG A 6 N9 - C4 - C5 ANGL. DEV. = 2.7 DEGREES
REMARK 500 1 DG A 6 N3 - C2 - N2 ANGL. DEV. = -5.2 DEGREES
REMARK 500 1 DG A 7 O4' - C4' - C3' ANGL. DEV. = -2.5 DEGREES
REMARK 500 1 DG A 7 N1 - C2 - N3 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DG A 7 C4 - C5 - C6 ANGL. DEV. = -4.9 DEGREES
REMARK 500 1 DG A 7 C5 - C6 - N1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 DG A 7 C6 - C5 - N7 ANGL. DEV. = 5.2 DEGREES
REMARK 500 1 DG A 7 N3 - C2 - N2 ANGL. DEV. = -7.8 DEGREES
REMARK 500 1 DG A 7 N1 - C6 - O6 ANGL. DEV. = -4.9 DEGREES
REMARK 500 1 DA A 8 O4' - C4' - C3' ANGL. DEV. = 6.4 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 2790 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 1 DG A 1 0.11 SIDE CHAIN
REMARK 500 1 DC A 2 0.09 SIDE CHAIN
REMARK 500 1 DT A 3 0.11 SIDE CHAIN
REMARK 500 1 DA A 5 0.09 SIDE CHAIN
REMARK 500 1 DG A 6 0.11 SIDE CHAIN
REMARK 500 1 DG A 7 0.08 SIDE CHAIN
REMARK 500 1 DA A 9 0.09 SIDE CHAIN
REMARK 500 1 DG A 11 0.09 SIDE CHAIN
REMARK 500 1 DC A 13 0.07 SIDE CHAIN
REMARK 500 1 DT B 17 0.08 SIDE CHAIN
REMARK 500 1 DT B 22 0.13 SIDE CHAIN
REMARK 500 1 DT B 23 0.15 SIDE CHAIN
REMARK 500 1 DG B 25 0.13 SIDE CHAIN
REMARK 500 1 DC B 26 0.18 SIDE CHAIN
REMARK 500 2 DC A 2 0.13 SIDE CHAIN
REMARK 500 2 DT A 3 0.08 SIDE CHAIN
REMARK 500 2 DA A 4 0.10 SIDE CHAIN
REMARK 500 2 DA A 5 0.06 SIDE CHAIN
REMARK 500 2 DG A 6 0.12 SIDE CHAIN
REMARK 500 2 DG A 7 0.12 SIDE CHAIN
REMARK 500 2 DA A 8 0.07 SIDE CHAIN
REMARK 500 2 DA A 10 0.08 SIDE CHAIN
REMARK 500 2 DG A 11 0.11 SIDE CHAIN
REMARK 500 2 DC A 12 0.07 SIDE CHAIN
REMARK 500 2 DC A 13 0.07 SIDE CHAIN
REMARK 500 2 DG B 14 0.10 SIDE CHAIN
REMARK 500 2 DG B 15 0.06 SIDE CHAIN
REMARK 500 2 DT B 18 0.10 SIDE CHAIN
REMARK 500 2 DT B 19 0.12 SIDE CHAIN
REMARK 500 2 DC B 20 0.11 SIDE CHAIN
REMARK 500 2 DC B 21 0.08 SIDE CHAIN
REMARK 500 2 DT B 22 0.07 SIDE CHAIN
REMARK 500 2 DT B 23 0.12 SIDE CHAIN
REMARK 500 2 DG B 25 0.10 SIDE CHAIN
REMARK 500 3 DG A 1 0.10 SIDE CHAIN
REMARK 500 3 DC A 2 0.07 SIDE CHAIN
REMARK 500 3 DT A 3 0.07 SIDE CHAIN
REMARK 500 3 DA A 4 0.09 SIDE CHAIN
REMARK 500 3 DA A 5 0.07 SIDE CHAIN
REMARK 500 3 DG A 6 0.08 SIDE CHAIN
REMARK 500 3 DG A 7 0.08 SIDE CHAIN
REMARK 500 3 DA A 8 0.08 SIDE CHAIN
REMARK 500 3 DA A 9 0.12 SIDE CHAIN
REMARK 500 3 DG A 11 0.12 SIDE CHAIN
REMARK 500 3 DC A 12 0.09 SIDE CHAIN
REMARK 500 3 DG B 15 0.13 SIDE CHAIN
REMARK 500 3 DC B 21 0.08 SIDE CHAIN
REMARK 500 3 DT B 22 0.08 SIDE CHAIN
REMARK 500 3 DC B 26 0.07 SIDE CHAIN
REMARK 500 4 DG A 1 0.09 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 308 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1N17 RELATED DB: PDB
REMARK 900 1N17 IS THIOGUANINE-MODIFIED DNA DUPLEX
DBREF 1N14 A 1 13 PDB 1N14 1N14 1 13
DBREF 1N14 B 14 26 PDB 1N14 1N14 14 26
SEQRES 1 A 13 DG DC DT DA DA DG DG DA DA DA DG DC DC
SEQRES 1 B 13 DG DG DC DT DT DT DC DC DT DT DA DG DC
CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
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 1.000000 0.000000 0.000000 0.00000
SCALE2 0.000000 1.000000 0.000000 0.00000
SCALE3 0.000000 0.000000 1.000000 0.00000
MODEL 1
Complete list - b 23 2 Bytes