Header list of 1hs1.pdb file
Complete list - 23 202 Bytes
HEADER RNA 22-DEC-00 1HS1
TITLE SOLUTION STRUCTURE OF RNA HAIRPIN LOOP UUAACU AS PART OF HAIRPIN
TITLE 2 R(GCGUUAACUCGCA)
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-R(*GP*CP*GP*UP*UP*AP*AP*CP*UP*CP*GP*CP*A)-3';
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS RIBONUCLEIC ACID, HAIRPIN LOOP, RNA STRUCTURE, RNA
EXPDTA SOLUTION NMR
AUTHOR H.ZHANG,M.CULYBA,H.VOLKMAN,T.R.KRUGH
REVDAT 3 23-FEB-22 1HS1 1 REMARK
REVDAT 2 24-FEB-09 1HS1 1 VERSN
REVDAT 1 02-SEP-03 1HS1 0
JRNL AUTH H.ZHANG,M.CULYBA,H.VOLKMAN,T.R.KRUGH
JRNL TITL STRUCTURAL CHARACTERIZATION OF SIX-NUCLEOTIDE RNA HAIRPIN
JRNL TITL 2 LOOPS: R(UUAAUU), R(UUAAAU), R(UUAACU)
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DISCOVER VERSION 2.98, DISCOVER VERSION 2.98
REMARK 3 AUTHORS : MSI (DISCOVER), MSI (DISCOVER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1HS1 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-JAN-01.
REMARK 100 THE DEPOSITION ID IS D_1000012552.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : 0.1 M NACL, 0.01 M SODIUM
REMARK 210 PHOSPHATE
REMARK 210 PRESSURE : 1.0 ATM
REMARK 210 SAMPLE CONTENTS : 1 MM RNA OLIGOMER - H2O; 3 MM
REMARK 210 RNA OLIGOMER - D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : RESTRAINED MOLECULAR DYNAMICS &
REMARK 210 ENERGY MINIMIZATION
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 30
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : AVERAGE STRUCTURE OF 30
REMARK 210 CONFORMERS
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: 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: 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 C A 2 N1 C A 2 C6 0.110
REMARK 500 U A 4 N1 U A 4 C6 0.102
REMARK 500 U A 5 N1 U A 5 C6 0.101
REMARK 500 U A 9 N1 U A 9 C6 0.098
REMARK 500 C A 10 N1 C A 10 C6 0.112
REMARK 500 C A 12 N1 C A 12 C6 0.109
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 C A 2 O4' - C1' - N1 ANGL. DEV. = 4.8 DEGREES
REMARK 500 U A 4 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES
REMARK 500 U A 4 N1 - C2 - N3 ANGL. DEV. = 4.5 DEGREES
REMARK 500 U A 5 N1 - C2 - N3 ANGL. DEV. = 4.4 DEGREES
REMARK 500 A A 6 C8 - N9 - C4 ANGL. DEV. = 3.2 DEGREES
REMARK 500 A A 7 C8 - N9 - C4 ANGL. DEV. = 3.0 DEGREES
REMARK 500 C A 8 O4' - C1' - N1 ANGL. DEV. = 5.6 DEGREES
REMARK 500 U A 9 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES
REMARK 500 U A 9 N1 - C2 - N3 ANGL. DEV. = 4.1 DEGREES
REMARK 500 C A 10 O4' - C1' - N1 ANGL. DEV. = 4.6 DEGREES
REMARK 500 C A 12 O4' - C1' - N1 ANGL. DEV. = 4.8 DEGREES
REMARK 500 A A 13 C8 - N9 - C4 ANGL. DEV. = 2.9 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 U A 9 0.09 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1HS2 RELATED DB: PDB
REMARK 900 RNA HAIRPIN LOOP UUAAGU AS PART OF HAIRPIN R(GCGUUAAGUCGCA)
REMARK 900 RELATED ID: 1HS3 RELATED DB: PDB
REMARK 900 RNA HAIRPIN LOOP UUAAUU AS PART OF HAIRPIN R(GCGUUAAUUCGCA)
REMARK 900 RELATED ID: 1HS4 RELATED DB: PDB
REMARK 900 RNA HAIRPIN LOOP UUAAAU AS PART OF HAIRPIN R(GCGUUAAAUCGCA)
REMARK 900 RELATED ID: 1HS8 RELATED DB: PDB
REMARK 900 RNA HAIRPIN LOOP UCAAUU AS PART OF HAIRPIN R(GCGUCAAUUCGCA)
DBREF 1HS1 A 1 13 PDB 1HS1 1HS1 1 13
SEQRES 1 A 13 G C G U U A A C U C G C A
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