Header list of 1b4y.pdb file
Complete list - 23 20 Bytes
HEADER DNA 30-DEC-98 1B4Y
TITLE STRUCTURE AND MECHANISM OF FORMATION OF THE H-Y5 ISOMER OF AN
TITLE 2 INTRAMOLECULAR DNA TRIPLE HELIX.
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (H-Y5 TRIPLE HELIX);
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: H-DNA;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THE DESIGNED DNA SEQUENCE WAS CHEMICALLY SYNTHESIZED.
KEYWDS H-DNA, TRIPLE HELIX, DNA
EXPDTA SOLUTION NMR
NUMMDL 12
AUTHOR M.J.P.VAN DONGEN,J.F.DORELEIJERS,G.A.VAN DER MAREL,J.H.VAN BOOM,
AUTHOR 2 C.W.HILBERS,S.S.WIJMENGA
REVDAT 4 23-MAR-22 1B4Y 1 REMARK
REVDAT 3 24-FEB-09 1B4Y 1 VERSN
REVDAT 2 01-APR-03 1B4Y 1 JRNL
REVDAT 1 13-SEP-99 1B4Y 0
JRNL AUTH M.J.VAN DONGEN,J.F.DORELEIJERS,G.A.VAN DER MAREL,
JRNL AUTH 2 J.H.VAN BOOM,C.W.HILBERS,S.S.WIJMENGA
JRNL TITL STRUCTURE AND MECHANISM OF FORMATION OF THE H-Y5 ISOMER OF
JRNL TITL 2 AN INTRAMOLECULAR DNA TRIPLE HELIX.
JRNL REF NAT.STRUCT.BIOL. V. 6 854 1999
JRNL REFN ISSN 1072-8368
JRNL PMID 10467098
JRNL DOI 10.1038/12313
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.815
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 STRUCTURES WERE OBTAINED BY TORSION ANGLE DYNAMICS, AND
REMARK 3 SUBSEQUENTLY REFINED
REMARK 3 BY MEANS OF SIMULATED ANNEALING.
REMARK 4
REMARK 4 1B4Y COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-JUL-99.
REMARK 100 THE DEPOSITION ID IS D_1000007017.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 4.5
REMARK 210 IONIC STRENGTH : 100 MM
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : H2O/D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; PE-COSY; TOCSY; 31P-1H;
REMARK 210 TOCSY-NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ; 750 MHZ
REMARK 210 SPECTROMETER MODEL : AMX 600; UNITYPLUS
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER; VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XPLOR
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS,
REMARK 210 SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 30
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 12
REMARK 210 CONFORMERS, SELECTION CRITERIA : LOW ENERGIES
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 10
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: MONOMERIC
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 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
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 H4' DT A 24 O5' DT A 25 1.55
REMARK 500 O2 DC A 1 H21 DG A 16 1.57
REMARK 500 H3 DT A 17 N7 DA A 11 1.58
REMARK 500 H3 DT A 6 N1 DA A 11 1.59
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 DT A 17 O4' - C1' - N1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 1 DC A 18 O4' - C1' - N1 ANGL. DEV. = 4.4 DEGREES
REMARK 500 1 DT A 19 O4' - C1' - N1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 1 DT A 20 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 1 DC A 21 O4' - C1' - N1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 1 DC A 22 O4' - C1' - N1 ANGL. DEV. = 3.6 DEGREES
REMARK 500 1 DT A 23 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 1 DT A 24 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 1 DT A 24 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 1 DT A 25 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DT A 26 O4' - C1' - N1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 1 DC A 1 O4' - C1' - N1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 1 DC A 2 O4' - C1' - N1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DT A 3 O4' - C1' - N1 ANGL. DEV. = 4.3 DEGREES
REMARK 500 1 DT A 4 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 1 DC A 5 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 1 DT A 6 O4' - C1' - N1 ANGL. DEV. = 3.6 DEGREES
REMARK 500 1 DC A 7 O4' - C1' - N1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 1 DC A 8 O4' - C1' - N1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 1 DC A 9 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES
REMARK 500 1 DG A 10 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES
REMARK 500 1 DG A 10 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 DG A 10 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES
REMARK 500 1 DA A 11 O4' - C1' - N9 ANGL. DEV. = 5.4 DEGREES
REMARK 500 1 DA A 11 N7 - C8 - N9 ANGL. DEV. = 3.2 DEGREES
REMARK 500 1 DG A 12 O4' - C1' - N9 ANGL. DEV. = 4.7 DEGREES
REMARK 500 1 DG A 12 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 DG A 12 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 1 DA A 13 O4' - C1' - N9 ANGL. DEV. = 3.4 DEGREES
REMARK 500 1 DA A 13 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 DA A 14 O4' - C1' - N9 ANGL. DEV. = 3.4 DEGREES
REMARK 500 1 DA A 14 N7 - C8 - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 1 DG A 15 O4' - C1' - N9 ANGL. DEV. = 3.3 DEGREES
REMARK 500 1 DG A 15 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 DG A 15 C8 - N9 - C4 ANGL. DEV. = -3.1 DEGREES
REMARK 500 1 DG A 16 O4' - C1' - N9 ANGL. DEV. = 3.4 DEGREES
REMARK 500 1 DG A 16 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 DG A 16 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES
REMARK 500 1 DT A 27 O4' - C1' - N1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 DT A 28 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 1 DT A 29 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 1 DT A 29 C6 - C5 - C7 ANGL. DEV. = -4.7 DEGREES
REMARK 500 1 DT A 30 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 2 DT A 17 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 2 DC A 18 O4' - C1' - N1 ANGL. DEV. = 4.1 DEGREES
REMARK 500 2 DT A 19 O4' - C1' - N1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 2 DT A 20 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 2 DC A 21 O4' - C1' - N1 ANGL. DEV. = 4.2 DEGREES
REMARK 500 2 DC A 22 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 2 DT A 23 O4' - C1' - N1 ANGL. DEV. = 4.1 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 509 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 3 DG A 16 0.05 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1B4Y A 17 30 PDB 1B4Y 1B4Y 17 30
SEQRES 1 A 30 DT DC DT DT DC DC DT DT DT DT DC DC DT
SEQRES 2 A 30 DT DC DT DC DC DC DG DA DG DA DA DG DG
SEQRES 3 A 30 DT DT DT DT
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 - 23 20 Bytes