Header list of 1wtt.pdb file
Complete list - 2 20 Bytes
HEADER RNA 26-JUN-98 1WTT TITLE HELIX 45 (16S RRNA) FROM B. STEAROTHERMOPHILUS, NMR, 11 STRUCTURES COMPND MOL_ID: 1; COMPND 2 MOLECULE: RNA (5'-R(*GP*GP*AP*CP*CP*2MGP*GP*MA6P*MA6P*GP*GP*UP*CP*C)- COMPND 3 3'); COMPND 4 CHAIN: A; COMPND 5 FRAGMENT: HELIX 45 STEM-LOOP; COMPND 6 ENGINEERED: YES; COMPND 7 OTHER_DETAILS: WITHIN THE TETRALOOP ARE THREE METHYLATED NUCLEOTIDES, COMPND 8 N(2)-METHYLGUANOSINE AND TWO N(6),N(6)-DIMETHYLADENOSINES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: NUCLEOTIDES 3-12 CORRESPOND TO NATIVE SEQUENCE KEYWDS RIBONUCLEIC ACID, RIBOSOME, RNA, 16S, MODIFIED NUCLEOTIDES, TETRALOOP EXPDTA SOLUTION NMR NUMMDL 11 AUTHOR J.P.RIFE,P.B.MOORE REVDAT 3 02-MAR-22 1WTT 1 REMARK LINK REVDAT 2 24-FEB-09 1WTT 1 VERSN REVDAT 1 27-JAN-99 1WTT 0 JRNL AUTH J.P.RIFE,P.B.MOORE JRNL TITL THE STRUCTURE OF A METHYLATED TETRALOOP IN 16S RIBOSOMAL JRNL TITL 2 RNA. JRNL REF STRUCTURE V. 6 747 1998 JRNL REFN ISSN 0969-2126 JRNL PMID 9655826 JRNL DOI 10.1016/S0969-2126(98)00076-8 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1WTT COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 100 THE DEPOSITION ID IS D_1000177233. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303 REMARK 210 PH : 6.5 REMARK 210 IONIC STRENGTH : 50 MM NACL REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : WATER REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; COSY; 1H-31P HCOSY; 1H REMARK 210 -31P HTOCSY; 1H-31P HTOCSY-NOESY; REMARK 210 1H-13C HMQC REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ REMARK 210 SPECTROMETER MODEL : UNITY 500; UNITYPLUS 600; OMEGA REMARK 210 500 REMARK 210 SPECTROMETER MANUFACTURER : VARIAN; GE REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR REMARK 210 METHOD USED : TORSIONAL ANGLE MOLECULAR REMARK 210 DYNAMICS, MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 40 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 11 REMARK 210 CONFORMERS, SELECTION CRITERIA : NO RESTRAINT VIOLATION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: SEE PDB ENTRY 1WTS FOR THE REPRESENTATIVE MODEL. 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: 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 HO2' G A 1 O4' G A 2 1.55 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 G A 1 N3 - C2 - N2 ANGL. DEV. = -4.4 DEGREES REMARK 500 1 G A 2 N1 - C2 - N3 ANGL. DEV. = 4.1 DEGREES REMARK 500 1 G A 2 N3 - C2 - N2 ANGL. DEV. = -6.0 DEGREES REMARK 500 1 A A 3 C3' - C2' - C1' ANGL. DEV. = -4.8 DEGREES REMARK 500 1 A A 3 N1 - C6 - N6 ANGL. DEV. = -4.0 DEGREES REMARK 500 1 C A 4 C3' - C2' - C1' ANGL. DEV. = -4.4 DEGREES REMARK 500 1 C A 4 C6 - N1 - C2 ANGL. DEV. = -2.8 DEGREES REMARK 500 1 C A 5 C6 - N1 - C2 ANGL. DEV. = -2.4 DEGREES REMARK 500 1 C A 5 N3 - C2 - O2 ANGL. DEV. = -4.6 DEGREES REMARK 500 1 G A 7 C3' - C2' - C1' ANGL. DEV. = -4.9 DEGREES REMARK 500 1 G A 7 N1 - C2 - N3 ANGL. DEV. = 3.9 DEGREES REMARK 500 1 G A 7 N3 - C2 - N2 ANGL. DEV. = -4.7 DEGREES REMARK 500 1 G A 7 N1 - C6 - O6 ANGL. DEV. = -3.9 DEGREES REMARK 500 1 MA6 A 8 C3' - O3' - P ANGL. DEV. = 10.3 DEGREES REMARK 500 1 G A 10 N3 - C2 - N2 ANGL. DEV. = -5.1 DEGREES REMARK 500 1 G A 10 N1 - C6 - O6 ANGL. DEV. = -3.7 DEGREES REMARK 500 1 G A 11 C3' - C2' - C1' ANGL. DEV. = -4.8 DEGREES REMARK 500 1 G A 11 N1 - C2 - N3 ANGL. DEV. = 3.7 DEGREES REMARK 500 1 G A 11 N3 - C2 - N2 ANGL. DEV. = -4.2 DEGREES REMARK 500 1 G A 11 N1 - C6 - O6 ANGL. DEV. = -4.3 DEGREES REMARK 500 1 G A 11 C5 - C6 - O6 ANGL. DEV. = 3.8 DEGREES REMARK 500 1 C A 13 O4' - C1' - N1 ANGL. DEV. = 4.2 DEGREES REMARK 500 1 C A 14 O4' - C1' - N1 ANGL. DEV. = 9.5 DEGREES REMARK 500 1 C A 14 N3 - C4 - C5 ANGL. DEV. = 2.8 DEGREES REMARK 500 2 G A 1 N3 - C2 - N2 ANGL. DEV. = -4.3 DEGREES REMARK 500 2 G A 2 N1 - C2 - N3 ANGL. DEV. = 4.1 DEGREES REMARK 500 2 G A 2 N3 - C2 - N2 ANGL. DEV. = -4.4 DEGREES REMARK 500 2 A A 3 C3' - C2' - C1' ANGL. DEV. = -4.5 DEGREES REMARK 500 2 C A 4 C6 - N1 - C2 ANGL. DEV. = -2.8 DEGREES REMARK 500 2 C A 4 N3 - C4 - C5 ANGL. DEV. = 2.6 DEGREES REMARK 500 2 C A 5 C6 - N1 - C2 ANGL. DEV. = -2.9 DEGREES REMARK 500 2 C A 5 N3 - C2 - O2 ANGL. DEV. = -4.4 DEGREES REMARK 500 2 C A 5 N3 - C4 - N4 ANGL. DEV. = -4.9 DEGREES REMARK 500 2 G A 7 N1 - C6 - O6 ANGL. DEV. = -4.1 DEGREES REMARK 500 2 MA6 A 8 C3' - O3' - P ANGL. DEV. = 11.0 DEGREES REMARK 500 2 MA6 A 9 C3' - O3' - P ANGL. DEV. = 7.8 DEGREES REMARK 500 2 G A 10 N1 - C2 - N3 ANGL. DEV. = 3.6 DEGREES REMARK 500 2 G A 10 N3 - C2 - N2 ANGL. DEV. = -4.6 DEGREES REMARK 500 2 G A 10 N1 - C6 - O6 ANGL. DEV. = -3.9 DEGREES REMARK 500 2 G A 11 N1 - C2 - N3 ANGL. DEV. = 3.6 DEGREES REMARK 500 2 C A 13 N3 - C4 - C5 ANGL. DEV. = 3.4 DEGREES REMARK 500 2 C A 14 O4' - C1' - N1 ANGL. DEV. = 7.4 DEGREES REMARK 500 3 G A 2 N1 - C2 - N3 ANGL. DEV. = 4.8 DEGREES REMARK 500 3 G A 2 N3 - C2 - N2 ANGL. DEV. = -5.8 DEGREES REMARK 500 3 A A 3 C3' - C2' - C1' ANGL. DEV. = -4.3 DEGREES REMARK 500 3 C A 4 N3 - C4 - C5 ANGL. DEV. = 3.1 DEGREES REMARK 500 3 C A 5 N3 - C4 - C5 ANGL. DEV. = 2.7 DEGREES REMARK 500 3 C A 5 N3 - C4 - N4 ANGL. DEV. = -6.5 DEGREES REMARK 500 3 G A 7 O4' - C1' - N9 ANGL. DEV. = -4.8 DEGREES REMARK 500 3 G A 7 N3 - C2 - N2 ANGL. DEV. = -4.9 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 193 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 7 C A 13 0.06 SIDE CHAIN REMARK 500 8 U A 12 0.06 SIDE CHAIN REMARK 500 9 C A 14 0.06 SIDE CHAIN REMARK 500 10 C A 13 0.07 SIDE CHAIN REMARK 500 11 G A 7 0.06 SIDE CHAIN REMARK 500 11 C A 13 0.06 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1WTS RELATED DB: PDB REMARK 900 MINIMIZED AVERAGE STRUCTURE DBREF 1WTT A 1 14 PDB 1WTT 1WTT 1 14 SEQRES 1 A 14 G G A C C 2MG G MA6 MA6 G G U C SEQRES 2 A 14 C MODRES 1WTT 2MG A 6 G 2N-METHYLGUANOSINE-5'-MONOPHOSPHATE MODRES 1WTT MA6 A 8 A 6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE MODRES 1WTT MA6 A 9 A 6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE HET 2MG A 6 37 HET MA6 A 8 39 HET MA6 A 9 39 HETNAM 2MG 2N-METHYLGUANOSINE-5'-MONOPHOSPHATE HETNAM MA6 6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE FORMUL 1 2MG C11 H16 N5 O8 P FORMUL 1 MA6 2(C12 H18 N5 O7 P) LINK O3' C A 5 P 2MG A 6 1555 1555 1.62 LINK O3' 2MG A 6 P G A 7 1555 1555 1.62 LINK O3' G A 7 P MA6 A 8 1555 1555 1.61 LINK O3' MA6 A 8 P MA6 A 9 1555 1555 1.63 LINK O3' MA6 A 9 P G A 10 1555 1555 1.63 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 - 2 20 Bytes