Header list of 1tne.pdb file
Complete list - 2 202 Bytes
HEADER DNA 13-FEB-96 1TNE TITLE NMR STUDY OF Z-DNA AT PHYSIOLOGICAL SALT CONDITIONS, MINIMIZED AVERAGE TITLE 2 STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA (5'-D(*CP*GP*CP*(8MG)P*CP*G)-3'); COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS Z-DNA, DNA EXPDTA SOLUTION NMR AUTHOR H.ROBINSON,A.H.-J.WANG,H.SUGIYAMA,K.KAWAI,A.MATSUNAGA,K.FUJIMOTO, AUTHOR 2 I.SAITO REVDAT 4 02-MAR-22 1TNE 1 REMARK LINK REVDAT 3 24-FEB-09 1TNE 1 VERSN REVDAT 2 01-APR-03 1TNE 1 JRNL REVDAT 1 11-JUL-96 1TNE 0 JRNL AUTH H.SUGIYAMA,K.KAWAI,A.MATSUNAGA,K.FUJIMOTO,I.SAITO, JRNL AUTH 2 H.ROBINSON,A.H.WANG JRNL TITL SYNTHESIS, STRUCTURE AND THERMODYNAMIC PROPERTIES OF JRNL TITL 2 8-METHYLGUANINE-CONTAINING OLIGONUCLEOTIDES: Z-DNA UNDER JRNL TITL 3 PHYSIOLOGICAL SALT CONDITIONS. JRNL REF NUCLEIC ACIDS RES. V. 24 1272 1996 JRNL REFN ISSN 0305-1048 JRNL PMID 8614630 JRNL DOI 10.1093/NAR/24.7.1272 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : ROBINSON REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1TNE COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 100 THE DEPOSITION ID IS D_1000176748. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL 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 ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 DC A 1 O4' - C1' - N1 ANGL. DEV. = 4.6 DEGREES REMARK 500 DG A 2 C5' - C4' - O4' ANGL. DEV. = 6.7 DEGREES REMARK 500 DC A 3 O4' - C1' - N1 ANGL. DEV. = 3.6 DEGREES REMARK 500 DC A 5 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES REMARK 500 DC B 7 O4' - C1' - N1 ANGL. DEV. = 4.6 DEGREES REMARK 500 DG B 8 C5' - C4' - O4' ANGL. DEV. = 6.7 DEGREES REMARK 500 DC B 9 O4' - C1' - N1 ANGL. DEV. = 3.7 DEGREES REMARK 500 DC B 11 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES 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 DG A 2 0.06 SIDE CHAIN REMARK 500 DG B 8 0.06 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1TNE A 1 6 PDB 1TNE 1TNE 1 6 DBREF 1TNE B 7 12 PDB 1TNE 1TNE 7 12 SEQRES 1 A 6 DC DG DC 8MG DC DG SEQRES 1 B 6 DC DG DC 8MG DC DG MODRES 1TNE 8MG A 4 DG MODRES 1TNE 8MG B 10 DG HET 8MG A 4 36 HET 8MG B 10 36 HETNAM 8MG 8-METHYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL 1 8MG 2(C11 H16 N5 O7 P) LINK O3' DC A 3 P 8MG A 4 1555 1555 1.61 LINK O3' 8MG A 4 P DC A 5 1555 1555 1.62 LINK O3' DC B 9 P 8MG B 10 1555 1555 1.61 LINK O3' 8MG B 10 P DC B 11 1555 1555 1.62 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
Complete list - 2 202 Bytes