Header list of 1noq.pdb file
Complete list - 23 20 Bytes
HEADER DNA 16-JAN-03 1NOQ TITLE E-MOTIF STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-D(*CP*CP*GP*CP*CP*G)-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 CCG AND/OR CGG TRIPLET SOURCE 4 REPEAT EXPANSION IN THE 5'-UNTRANSLATED REGION OF FMR1 GENE OF SOURCE 5 FRAGILE X SYNDROME. KEYWDS E-MOTIF, (CCG)2 DNA DUPLEX, DNA EXPDTA SOLUTION NMR NUMMDL 6 AUTHOR M.ZHENG,X.HUANG,G.K.SMITH,X.YANG,X.GAO REVDAT 3 23-FEB-22 1NOQ 1 REMARK REVDAT 2 24-FEB-09 1NOQ 1 VERSN REVDAT 1 11-FEB-03 1NOQ 0 JRNL AUTH M.ZHENG,X.HUANG,G.K.SMITH,X.YANG,X.GAO JRNL TITL GENETICALLY UNSTABLE CXG REPEATS ARE STRUCTURALLY DYNAMIC JRNL TITL 2 AND HAVE A HIGH PROPENSITY FOR FOLDING. AN NMR AND UV JRNL TITL 3 SPECTROSCOPIC STUDY. JRNL REF J.MOL.BIOL. V. 264 323 1996 JRNL REFN ISSN 0022-2836 JRNL PMID 8951379 JRNL DOI 10.1006/JMBI.1996.0643 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: REMARK 3 THE STRUCTURES ARE DETERMINED WITH A TOTAL OF 442 RESTRAINTS: REMARK 3 430 ARE NOE-DERIVED DISTANCE CONSTRAINTS BASED ON ISPA (ISOLATED REMARK 3 SPIN PAIR APPROXIMATION) AND REMARK 3 12 ARE DIHEDRAL ANGLE RESTRAINTS FROM THE ANALYSES OF THE COSY REMARK 3 TYPE OF SPECTRA. REMARK 4 REMARK 4 1NOQ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-JAN-03. REMARK 100 THE DEPOSITION ID IS D_1000018065. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 278 REMARK 210 PH : 6.3 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 2 MM 5'-D(CCGCCG), 0.1 M NACL, REMARK 210 10 MM SODIUM PHOSPHATE, 0.1 MM REMARK 210 EDTA REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY; DQF-COSY; REMARK 210 COSY35; 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 : 6 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 6 REMARK 210 CONFORMERS, SELECTION CRITERIA : ALL CALCULATED STRUCTURES REMARK 210 SUBMITTED REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 4 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: 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 N1 DC A 1 C6 -0.041 REMARK 500 1 DC A 1 N3 DC A 1 C4 -0.076 REMARK 500 1 DC A 1 C4 DC A 1 C5 -0.058 REMARK 500 1 DC A 1 C5 DC A 1 C6 0.054 REMARK 500 1 DC A 2 N1 DC A 2 C6 -0.039 REMARK 500 1 DC A 2 N3 DC A 2 C4 -0.064 REMARK 500 1 DC A 2 C4 DC A 2 C5 -0.059 REMARK 500 1 DC A 2 C5 DC A 2 C6 0.055 REMARK 500 1 DG A 3 N1 DG A 3 C2 -0.105 REMARK 500 1 DG A 3 C4 DG A 3 C5 0.091 REMARK 500 1 DG A 3 N7 DG A 3 C8 0.054 REMARK 500 1 DC A 4 N1 DC A 4 C6 -0.041 REMARK 500 1 DC A 4 N3 DC A 4 C4 -0.067 REMARK 500 1 DC A 4 C4 DC A 4 C5 -0.057 REMARK 500 1 DC A 4 C5 DC A 4 C6 0.055 REMARK 500 1 DC A 5 N1 DC A 5 C6 -0.042 REMARK 500 1 DC A 5 N3 DC A 5 C4 -0.058 REMARK 500 1 DC A 5 C4 DC A 5 C5 -0.055 REMARK 500 1 DC A 5 C5 DC A 5 C6 0.052 REMARK 500 1 DG A 6 N1 DG A 6 C2 -0.106 REMARK 500 1 DG A 6 C4 DG A 6 C5 0.090 REMARK 500 1 DG A 6 N7 DG A 6 C8 0.051 REMARK 500 1 DC B 101 N1 DC B 101 C6 -0.042 REMARK 500 1 DC B 101 N3 DC B 101 C4 -0.075 REMARK 500 1 DC B 101 C4 DC B 101 C5 -0.053 REMARK 500 1 DC B 101 C5 DC B 101 C6 0.056 REMARK 500 1 DC B 102 N1 DC B 102 C6 -0.040 REMARK 500 1 DC B 102 N3 DC B 102 C4 -0.061 REMARK 500 1 DC B 102 C4 DC B 102 C5 -0.059 REMARK 500 1 DC B 102 C5 DC B 102 C6 0.055 REMARK 500 1 DG B 103 N1 DG B 103 C2 -0.106 REMARK 500 1 DG B 103 C4 DG B 103 C5 0.091 REMARK 500 1 DG B 103 N7 DG B 103 C8 0.053 REMARK 500 1 DC B 104 N1 DC B 104 C6 -0.041 REMARK 500 1 DC B 104 N3 DC B 104 C4 -0.066 REMARK 500 1 DC B 104 C4 DC B 104 C5 -0.059 REMARK 500 1 DC B 104 C5 DC B 104 C6 0.053 REMARK 500 1 DC B 105 N1 DC B 105 C6 -0.043 REMARK 500 1 DC B 105 N3 DC B 105 C4 -0.054 REMARK 500 1 DC B 105 C4 DC B 105 C5 -0.053 REMARK 500 1 DC B 105 C5 DC B 105 C6 0.053 REMARK 500 1 DG B 106 N1 DG B 106 C2 -0.106 REMARK 500 1 DG B 106 C4 DG B 106 C5 0.091 REMARK 500 1 DG B 106 N7 DG B 106 C8 0.043 REMARK 500 2 DC A 1 N1 DC A 1 C6 -0.042 REMARK 500 2 DC A 1 N3 DC A 1 C4 -0.075 REMARK 500 2 DC A 1 C4 DC A 1 C5 -0.057 REMARK 500 2 DC A 1 C5 DC A 1 C6 0.055 REMARK 500 2 DC A 2 N1 DC A 2 C6 -0.040 REMARK 500 2 DC A 2 N3 DC A 2 C4 -0.062 REMARK 500 REMARK 500 THIS ENTRY HAS 264 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 DC A 1 N3 - C4 - C5 ANGL. DEV. = 2.8 DEGREES REMARK 500 1 DC A 1 N1 - C2 - O2 ANGL. DEV. = 4.9 DEGREES REMARK 500 1 DC A 2 N1 - C2 - O2 ANGL. DEV. = 6.1 DEGREES REMARK 500 1 DC A 2 N3 - C2 - O2 ANGL. DEV. = -5.0 DEGREES REMARK 500 1 DG A 3 C2 - N3 - C4 ANGL. DEV. = 5.3 DEGREES REMARK 500 1 DG A 3 N3 - C4 - C5 ANGL. DEV. = -7.7 DEGREES REMARK 500 1 DG A 3 C5 - C6 - N1 ANGL. DEV. = 3.6 DEGREES REMARK 500 1 DG A 3 N3 - C4 - N9 ANGL. DEV. = 7.1 DEGREES REMARK 500 1 DG A 3 C6 - C5 - N7 ANGL. DEV. = 5.1 DEGREES REMARK 500 1 DG A 3 N3 - C2 - N2 ANGL. DEV. = -4.9 DEGREES REMARK 500 1 DG A 3 N1 - C6 - O6 ANGL. DEV. = -4.9 DEGREES REMARK 500 1 DC A 4 N1 - C2 - O2 ANGL. DEV. = 4.5 DEGREES REMARK 500 1 DC A 5 N1 - C2 - O2 ANGL. DEV. = 5.9 DEGREES REMARK 500 1 DC A 5 N3 - C2 - O2 ANGL. DEV. = -5.4 DEGREES REMARK 500 1 DG A 6 O4' - C1' - N9 ANGL. DEV. = 4.9 DEGREES REMARK 500 1 DG A 6 C2 - N3 - C4 ANGL. DEV. = 5.6 DEGREES REMARK 500 1 DG A 6 N3 - C4 - C5 ANGL. DEV. = -7.8 DEGREES REMARK 500 1 DG A 6 C5 - C6 - N1 ANGL. DEV. = 3.7 DEGREES REMARK 500 1 DG A 6 C4 - C5 - N7 ANGL. DEV. = -2.4 DEGREES REMARK 500 1 DG A 6 N3 - C4 - N9 ANGL. DEV. = 7.1 DEGREES REMARK 500 1 DG A 6 C6 - C5 - N7 ANGL. DEV. = 5.2 DEGREES REMARK 500 1 DG A 6 N3 - C2 - N2 ANGL. DEV. = -4.5 DEGREES REMARK 500 1 DG A 6 N1 - C6 - O6 ANGL. DEV. = -6.0 DEGREES REMARK 500 1 DC B 101 N3 - C4 - C5 ANGL. DEV. = 2.4 DEGREES REMARK 500 1 DC B 101 N1 - C2 - O2 ANGL. DEV. = 5.1 DEGREES REMARK 500 1 DC B 102 N1 - C2 - O2 ANGL. DEV. = 5.9 DEGREES REMARK 500 1 DC B 102 N3 - C2 - O2 ANGL. DEV. = -5.1 DEGREES REMARK 500 1 DG B 103 C2 - N3 - C4 ANGL. DEV. = 5.4 DEGREES REMARK 500 1 DG B 103 N3 - C4 - C5 ANGL. DEV. = -7.8 DEGREES REMARK 500 1 DG B 103 C5 - C6 - N1 ANGL. DEV. = 3.6 DEGREES REMARK 500 1 DG B 103 N3 - C4 - N9 ANGL. DEV. = 7.5 DEGREES REMARK 500 1 DG B 103 C6 - C5 - N7 ANGL. DEV. = 4.9 DEGREES REMARK 500 1 DG B 103 N3 - C2 - N2 ANGL. DEV. = -4.2 DEGREES REMARK 500 1 DG B 103 N1 - C6 - O6 ANGL. DEV. = -4.9 DEGREES REMARK 500 1 DC B 104 N1 - C2 - O2 ANGL. DEV. = 4.9 DEGREES REMARK 500 1 DC B 105 N1 - C2 - O2 ANGL. DEV. = 5.5 DEGREES REMARK 500 1 DC B 105 N3 - C2 - O2 ANGL. DEV. = -5.1 DEGREES REMARK 500 1 DG B 106 OP1 - P - OP2 ANGL. DEV. = -9.2 DEGREES REMARK 500 1 DG B 106 O4' - C1' - N9 ANGL. DEV. = 4.8 DEGREES REMARK 500 1 DG B 106 C2 - N3 - C4 ANGL. DEV. = 5.5 DEGREES REMARK 500 1 DG B 106 N3 - C4 - C5 ANGL. DEV. = -8.0 DEGREES REMARK 500 1 DG B 106 C5 - C6 - N1 ANGL. DEV. = 3.8 DEGREES REMARK 500 1 DG B 106 N3 - C4 - N9 ANGL. DEV. = 8.1 DEGREES REMARK 500 1 DG B 106 C6 - C5 - N7 ANGL. DEV. = 4.5 DEGREES REMARK 500 1 DG B 106 N1 - C6 - O6 ANGL. DEV. = -5.3 DEGREES REMARK 500 2 DC A 1 N3 - C4 - C5 ANGL. DEV. = 2.9 DEGREES REMARK 500 2 DC A 1 N1 - C2 - O2 ANGL. DEV. = 4.9 DEGREES REMARK 500 2 DC A 2 N1 - C2 - O2 ANGL. DEV. = 6.2 DEGREES REMARK 500 2 DC A 2 N3 - C2 - O2 ANGL. DEV. = -5.0 DEGREES REMARK 500 2 DG A 3 C2 - N3 - C4 ANGL. DEV. = 5.3 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 271 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 5 DG A 6 0.06 SIDE CHAIN REMARK 500 5 DG B 106 0.06 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1NOQ A 1 6 PDB 1NOQ 1NOQ 1 6 DBREF 1NOQ B 101 106 PDB 1NOQ 1NOQ 101 106 SEQRES 1 A 6 DC DC DG DC DC DG SEQRES 1 B 6 DC DC DG DC DC 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 - 23 20 Bytes