Header list of 1cs2.pdb file
Complete list - 16 20 Bytes
HEADER DNA 16-AUG-99 1CS2 TITLE NMR STRUCTURES OF B-DNA D(CTACTGCTTTAG).D(CTAAAGCAGTAG) COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-D(*CP*TP*AP*CP*TP*GP*CP*TP*TP*TP*AP*G)-3'; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: 5'-D(*CP*TP*AP*AP*AP*GP*CP*AP*GP*TP*AP*G)-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 DNA, DOUBLE HELIX, MODELLING PROTOCOLS EXPDTA SOLUTION NMR NUMMDL 3 AUTHOR S.LEPORC,O.MAUFFRET,G.TEVANIAN,E.LESCOT,M.MONNOT,S.FERMANDJIAN REVDAT 5 16-FEB-22 1CS2 1 REMARK REVDAT 4 24-FEB-09 1CS2 1 VERSN REVDAT 3 22-MAR-05 1CS2 1 JRNL AUTHOR REMARK REVDAT 2 01-APR-03 1CS2 1 JRNL REVDAT 1 25-AUG-99 1CS2 0 JRNL AUTH S.LEPORC,O.MAUFFRET,G.TEVANIAN,E.LESCOT,M.MONNOT, JRNL AUTH 2 S.FERMANDJIAN JRNL TITL AN NMR AND MOLECULAR MODELLING ANALYSIS OF D(CTACTGCTTTAG). JRNL TITL 2 D(CTAAAGCAGTAG) REVEALS THAT THE PARTICULAR BEHAVIOUR OF TPA JRNL TITL 3 STEPS IS RELATED TO EDGE-TO-EDGE CONTACTS OF THEIR JRNL TITL 4 BASE-PAIRS IN THE MAJOR GROOVE JRNL REF NUCLEIC ACIDS RES. V. 27 4759 1999 JRNL REFN ISSN 0305-1048 JRNL PMID 10572176 JRNL DOI 10.1093/NAR/27.24.4759 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : JUMNA 10.1, X-PLOR 3.1 REMARK 3 AUTHORS : LAVERY (JUMNA), BRUNGER (X-PLOR) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REMARK 3 MODEL 1: AVERAGE OF THE EIGHT STRUCTURES OBTAINED WITH JUMNA AND REMARK 3 AMBER94 AS REMARK 3 FORCE FIELD. MODEL 2: AVERAGE OF THE EIGHT STRUCTURES OBTAINED REMARK 3 WITH JUMNA AND REMARK 3 FLEX AS FORCE FIELD. MODEL 3: AVERAGE OF THE SIX STRUCTURES REMARK 3 OBTAINED WITH X- REMARK 3 PLOR. REMARK 4 REMARK 4 1CS2 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-AUG-99. REMARK 100 THE DEPOSITION ID IS D_1000009518. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 308; 283 REMARK 210 PH : 6.9; 6.9 REMARK 210 IONIC STRENGTH : 0.1; 0.1 REMARK 210 PRESSURE : AMBIENT; AMBIENT REMARK 210 SAMPLE CONTENTS : 4 MM DNA DUPLEX, 0.4 ML REMARK 210 POTASSIUM DIHYDROGEN PHOSPHATE REMARK 210 DISODIUM HYDROGEM PHOSPHATE REMARK 210 BUFFER; 100% D2O; 4 MM DNA REMARK 210 DUPLEX, 0.4 ML POTASSIUM REMARK 210 DIHYDROGEN PHOSPHATE DISODIUM REMARK 210 HYDROGEM PHOSPHATE BUFFER; 90% REMARK 210 H2O, 10%D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; P-COSY; 2D_31P/1H REMARK 210 HETEROTOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : AMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR 3.1, FELIX 97, XWINNMR REMARK 210 2.0 REMARK 210 METHOD USED : MOLECULAR DYNAMICS, MATRIX REMARK 210 RELAXATION REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 22 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 3 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 DC A 1 O5' DC A 1 C5' -0.334 REMARK 500 1 DC B 13 O5' DC B 13 C5' -0.329 REMARK 500 2 DC A 1 O5' DC A 1 C5' -0.332 REMARK 500 2 DC B 13 O5' DC B 13 C5' -0.330 REMARK 500 3 DC A 1 O5' DC A 1 C5' -0.766 REMARK 500 3 DT A 2 P DT A 2 OP1 -0.779 REMARK 500 3 DT A 2 P DT A 2 OP2 -0.718 REMARK 500 3 DA A 3 P DA A 3 OP1 -0.744 REMARK 500 3 DA A 3 P DA A 3 OP2 -0.759 REMARK 500 3 DC A 4 P DC A 4 OP1 -0.804 REMARK 500 3 DC A 4 P DC A 4 OP2 -0.703 REMARK 500 3 DT A 5 P DT A 5 OP1 -0.695 REMARK 500 3 DT A 5 P DT A 5 OP2 -0.799 REMARK 500 3 DG A 6 P DG A 6 OP1 -0.777 REMARK 500 3 DG A 6 P DG A 6 OP2 -0.711 REMARK 500 3 DC A 7 P DC A 7 OP1 -0.739 REMARK 500 3 DC A 7 P DC A 7 OP2 -0.745 REMARK 500 3 DT A 8 P DT A 8 OP1 -0.690 REMARK 500 3 DT A 8 P DT A 8 OP2 -0.803 REMARK 500 3 DT A 9 P DT A 9 OP1 -0.773 REMARK 500 3 DT A 9 P DT A 9 OP2 -0.721 REMARK 500 3 DT A 10 P DT A 10 OP1 -0.748 REMARK 500 3 DT A 10 P DT A 10 OP2 -0.740 REMARK 500 3 DA A 11 P DA A 11 OP1 -0.687 REMARK 500 3 DA A 11 P DA A 11 OP2 -0.805 REMARK 500 3 DG A 12 P DG A 12 OP1 -0.815 REMARK 500 3 DG A 12 P DG A 12 OP2 -0.677 REMARK 500 3 DC B 13 O5' DC B 13 C5' -0.796 REMARK 500 3 DT B 14 P DT B 14 OP1 -0.785 REMARK 500 3 DT B 14 P DT B 14 OP2 -0.700 REMARK 500 3 DA B 15 P DA B 15 OP1 -0.696 REMARK 500 3 DA B 15 P DA B 15 OP2 -0.795 REMARK 500 3 DA B 16 P DA B 16 OP1 -0.631 REMARK 500 3 DA B 16 P DA B 16 OP2 -0.867 REMARK 500 3 DA B 17 P DA B 17 OP1 -0.777 REMARK 500 3 DA B 17 P DA B 17 OP2 -0.715 REMARK 500 3 DG B 18 P DG B 18 OP1 -0.749 REMARK 500 3 DG B 18 P DG B 18 OP2 -0.743 REMARK 500 3 DC B 19 P DC B 19 OP1 -0.751 REMARK 500 3 DC B 19 P DC B 19 OP2 -0.741 REMARK 500 3 DA B 20 P DA B 20 OP1 -0.733 REMARK 500 3 DA B 20 P DA B 20 OP2 -0.759 REMARK 500 3 DG B 21 P DG B 21 OP1 -0.805 REMARK 500 3 DG B 21 P DG B 21 OP2 -0.707 REMARK 500 3 DT B 22 P DT B 22 OP1 -0.883 REMARK 500 3 DT B 22 P DT B 22 OP2 -0.632 REMARK 500 3 DA B 23 P DA B 23 OP1 -0.726 REMARK 500 3 DA B 23 P DA B 23 OP2 -0.776 REMARK 500 3 DG B 24 P DG B 24 OP1 -0.744 REMARK 500 3 DG B 24 P DG B 24 OP2 -0.755 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 DC A 1 O4' - C1' - N1 ANGL. DEV. = 3.9 DEGREES REMARK 500 1 DT A 2 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES REMARK 500 1 DA A 3 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES REMARK 500 1 DC A 4 O4' - C1' - N1 ANGL. DEV. = 3.2 DEGREES REMARK 500 1 DT A 5 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES REMARK 500 1 DG A 6 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES REMARK 500 1 DC A 7 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES REMARK 500 1 DT A 8 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES REMARK 500 1 DT A 9 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES REMARK 500 1 DT A 10 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES REMARK 500 1 DA A 11 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES REMARK 500 1 DG A 12 O4' - C1' - N9 ANGL. DEV. = 3.6 DEGREES REMARK 500 1 DC B 13 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES REMARK 500 1 DT B 14 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES REMARK 500 1 DA B 15 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES REMARK 500 1 DA B 16 O4' - C1' - N9 ANGL. DEV. = 3.5 DEGREES REMARK 500 1 DA B 17 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES REMARK 500 1 DG B 18 O4' - C1' - N9 ANGL. DEV. = 3.5 DEGREES REMARK 500 1 DC B 19 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES REMARK 500 1 DA B 20 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES REMARK 500 1 DG B 21 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES REMARK 500 1 DT B 22 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES REMARK 500 1 DA B 23 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES REMARK 500 1 DG B 24 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES REMARK 500 2 DC A 1 O4' - C1' - N1 ANGL. DEV. = 3.8 DEGREES REMARK 500 2 DT A 2 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES REMARK 500 2 DA A 3 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES REMARK 500 2 DC A 4 O4' - C1' - N1 ANGL. DEV. = 3.2 DEGREES REMARK 500 2 DT A 5 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES REMARK 500 2 DG A 6 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES REMARK 500 2 DC A 7 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES REMARK 500 2 DT A 8 O4' - C1' - N1 ANGL. DEV. = 3.3 DEGREES REMARK 500 2 DT A 9 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES REMARK 500 2 DT A 10 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES REMARK 500 2 DA A 11 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES REMARK 500 2 DG A 12 O4' - C1' - N9 ANGL. DEV. = 3.4 DEGREES REMARK 500 2 DC B 13 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES REMARK 500 2 DT B 14 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES REMARK 500 2 DA B 15 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES REMARK 500 2 DA B 16 O4' - C1' - N9 ANGL. DEV. = 3.4 DEGREES REMARK 500 2 DA B 17 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES REMARK 500 2 DG B 18 O4' - C1' - N9 ANGL. DEV. = 3.4 DEGREES REMARK 500 2 DC B 19 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES REMARK 500 2 DA B 20 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES REMARK 500 2 DG B 21 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES REMARK 500 2 DT B 22 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES REMARK 500 2 DA B 23 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES REMARK 500 2 DG B 24 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES REMARK 500 3 DC A 1 O5' - C5' - C4' ANGL. DEV. = 32.1 DEGREES REMARK 500 3 DT A 2 O3' - P - OP2 ANGL. DEV. = 19.3 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 174 ANGLE DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL DBREF 1CS2 A 1 12 PDB 1CS2 1CS2 1 12 DBREF 1CS2 B 13 24 PDB 1CS2 1CS2 13 24 SEQRES 1 A 12 DC DT DA DC DT DG DC DT DT DT DA DG SEQRES 1 B 12 DC DT DA DA DA DG DC DA DG DT DA DG 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 - 16 20 Bytes