Header list of 1np5.pdb file
Complete list - 23 202 Bytes
HEADER DNA 17-JAN-03 1NP5 TITLE (GAC)3 PARALLEL DUPLEX COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-D(*GP*AP*CP*GP*AP*CP*GP*AP*C)-3'; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THIS SEQUENCE IS FOUND IN TRIPLET REPEAT EXPANSION SOURCE 4 INVOLVING NEUROGENETIC DISEASES. KEYWDS DNA TRINUCLEOTIDE REPEAT, PARALLEL DUPLEX, HOMO-BASEPAIR MISMATCH, KEYWDS 2 NMR SOLUTION STRUCTURE, DNA EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR M.ZHENG,X.HAN,X.GAO REVDAT 3 23-FEB-22 1NP5 1 REMARK REVDAT 2 24-FEB-09 1NP5 1 VERSN REVDAT 1 11-FEB-03 1NP5 0 JRNL AUTH M.ZHENG,X.HAN,X.GAO JRNL TITL STRAND POLARITY OF TRINUCLEOTIDE REPEAT SEQUENCES: NMR JRNL TITL 2 STUDIES OF PARALLEL/ANTI-PARARELL DUPLEX,{D(GAC)3}2 JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : UXNMR 940101, MARDIGRAS 3.0 REMARK 3 AUTHORS : BRUKER (UXNMR), BORGIAS, B.A. (MARDIGRAS) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1NP5 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-JAN-03. REMARK 100 THE DEPOSITION ID IS D_1000018071. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 273 REMARK 210 PH : 4.7 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 2 MM 5'-D(GACGACGAC), 0.1 M REMARK 210 NACL, 10 MM SODIUM PHOSPHATE, REMARK 210 0.1 MM EDTA REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY; DQF-COSY; REMARK 210 COSY-35; 1H-31P COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : AMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : FELIX 95, X-PLOR 3.01 REMARK 210 METHOD USED : DISTANCE GEOMETRY, RESTRAINT REMARK 210 MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 10 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST REMARK 210 RESTRAINT VIOLATIONS REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES 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: 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 OP1 DA A 2 H21 DG B 101 1.48 REMARK 500 H21 DG A 1 OP1 DA B 102 1.48 REMARK 500 H2' DA A 8 O4' DC A 9 1.54 REMARK 500 H2' DA B 108 O4' DC B 109 1.54 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 DG A 1 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES REMARK 500 DG A 1 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES REMARK 500 DG A 1 C8 - N9 - C4 ANGL. DEV. = -3.0 DEGREES REMARK 500 DA A 2 O4' - C1' - N9 ANGL. DEV. = 4.3 DEGREES REMARK 500 DA A 2 N7 - C8 - N9 ANGL. DEV. = 4.1 DEGREES REMARK 500 DG A 4 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES REMARK 500 DG A 4 N7 - C8 - N9 ANGL. DEV. = 4.8 DEGREES REMARK 500 DG A 4 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES REMARK 500 DA A 5 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES REMARK 500 DA A 5 N7 - C8 - N9 ANGL. DEV. = 3.9 DEGREES REMARK 500 DG A 7 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES REMARK 500 DG A 7 N7 - C8 - N9 ANGL. DEV. = 4.8 DEGREES REMARK 500 DG A 7 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES REMARK 500 DA A 8 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES REMARK 500 DC A 9 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES REMARK 500 DG B 101 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES REMARK 500 DG B 101 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES REMARK 500 DG B 101 C8 - N9 - C4 ANGL. DEV. = -3.0 DEGREES REMARK 500 DA B 102 O4' - C1' - N9 ANGL. DEV. = 4.3 DEGREES REMARK 500 DA B 102 N7 - C8 - N9 ANGL. DEV. = 4.1 DEGREES REMARK 500 DC B 103 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES REMARK 500 DG B 104 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES REMARK 500 DG B 104 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES REMARK 500 DG B 104 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES REMARK 500 DA B 105 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES REMARK 500 DA B 105 N7 - C8 - N9 ANGL. DEV. = 4.0 DEGREES REMARK 500 DG B 107 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES REMARK 500 DG B 107 N7 - C8 - N9 ANGL. DEV. = 4.8 DEGREES REMARK 500 DG B 107 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES REMARK 500 DA B 108 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES REMARK 500 DC B 109 O4' - C1' - N1 ANGL. DEV. = 3.0 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 DA A 2 0.07 SIDE CHAIN REMARK 500 DA A 5 0.06 SIDE CHAIN REMARK 500 DA B 102 0.07 SIDE CHAIN REMARK 500 DA B 105 0.06 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1NP5 A 1 9 PDB 1NP5 1NP5 1 9 DBREF 1NP5 B 101 109 PDB 1NP5 1NP5 101 109 SEQRES 1 A 9 DG DA DC DG DA DC DG DA DC SEQRES 1 B 9 DG DA DC DG DA DC DG DA 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
Complete list - 23 202 Bytes