Header list of 1r9v.pdb file
Complete list - 9 20 Bytes
HEADER DE NOVO PROTEIN 31-OCT-03 1R9V TITLE NMR STRUCTURE OF A D,L-ALTERNATING DODECAMER OF NORLEUCINE CAVEAT 1R9V CHIRALITY ERROR AT C-ALPHA ATOM OF DNE5A AND DNM9A. BOTH CAVEAT 2 1R9V SHOULD BE D-AMINO ACID ACCORDING TO THE PUBLICATION BUT CAVEAT 3 1R9V WERE BUILD AS L-AMINO ACID. COMPND MOL_ID: 1; COMPND 2 MOLECULE: BOC-(D-NLE-L-NLE)4-D-NLE(METHYL)-L-NLE-D-NLE-L-NLE METHYL COMPND 3 ESTER; COMPND 4 CHAIN: A; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: D,L-ALTERNATING SEQUENCE AS IN GRAMICIDIN A KEYWDS BETA HELIX, ION CHANNEL, DE NOVO PROTEIN EXPDTA SOLUTION NMR NUMMDL 5 AUTHOR E.NAVARRO,B.CELDA REVDAT 4 09-FEB-22 1R9V 1 REMARK LINK REVDAT 3 24-FEB-09 1R9V 1 VERSN REVDAT 2 09-DEC-03 1R9V 1 TITLE REVDAT 1 02-DEC-03 1R9V 0 JRNL AUTH E.NAVARRO,R.TEJERO,E.FENUDE,B.CELDA JRNL TITL SOLUTION NMR STRUCTURE OF A D,L-ALTERNATING OLIGONORLEUCINE JRNL TITL 2 AS A MODEL OF BETA-HELIX JRNL REF BIOPOLYMERS V. 59 110 2001 JRNL REFN ISSN 0006-3525 JRNL PMID 11373724 JRNL DOI 10.1002/1097-0282(200108)59:2<110::AID-BIP1010>3.3.CO;2-J REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DISCOVER 2.9.7, DISCOVER 2.9.7 REMARK 3 AUTHORS : BIOSYM (DISCOVER), BIOSYM (DISCOVER) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURES BASED IN 38 DISTANCE REMARK 3 RESTRAINTS DEDUCED FROM NOE NMR DATA, 16 ARE BACKBONE RESTRAINTS. REMARK 4 REMARK 4 1R9V COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-NOV-03. REMARK 100 THE DEPOSITION ID IS D_1000020617. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 5.5 MM ; CHLOROFORM-D REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY; 2D TOCSY; 2D ROESY REMARK 210 SPECTROMETER FIELD STRENGTH : 400 MHZ REMARK 210 SPECTROMETER MODEL : UNITY REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 25 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 5 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 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 400 REMARK 400 COMPOUND REMARK 400 REMARK 400 THE BOC-(D-NLE-L-NLE)4-D-NLE(METHYL)-L-NLE-D-NLE-L-NLE METHYL ESTER REMARK 400 IS POLYPEPTIDE, A MEMBER OF ANTIBIOTIC CLASS. REMARK 400 REMARK 400 GROUP: 1 REMARK 400 NAME: BOC-(D-NLE-L-NLE)4-D-NLE(METHYL)-L-NLE-D-NLE-L-NLE METHYL REMARK 400 ESTER REMARK 400 CHAIN: A REMARK 400 COMPONENT_1: PEPTIDE LIKE POLYMER REMARK 400 DESCRIPTION: NULL REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 MODELS 1-5 REMARK 465 RES C SSSEQI REMARK 465 BOC A 0 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (RES=RESIDUE NAME; REMARK 470 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 470 MODELS 1-5 REMARK 470 RES CSSEQI ATOMS REMARK 470 NLO A 12 C1 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 1 NLE A 6 53.09 -149.28 REMARK 500 1 DNE A 11 -63.93 111.96 REMARK 500 2 NLE A 6 52.85 -148.93 REMARK 500 2 DNE A 11 -64.80 111.12 REMARK 500 3 NLE A 6 69.19 -165.03 REMARK 500 4 NLE A 6 64.51 -163.06 REMARK 500 5 NLE A 6 64.27 -162.97 REMARK 500 REMARK 500 REMARK: NULL DBREF 1R9V A 1 12 PDB 1R9V 1 13 SEQRES 1 A 13 BOC DNE NLE DNE NLE DNE NLE DNE NLE DNM NLE DNE NLO MODRES 1R9V NLE A 2 LEU NORLEUCINE MODRES 1R9V NLE A 4 LEU NORLEUCINE MODRES 1R9V NLE A 6 LEU NORLEUCINE MODRES 1R9V NLE A 8 LEU NORLEUCINE MODRES 1R9V NLE A 10 LEU NORLEUCINE MODRES 1R9V NLO A 12 LEU O-METHYL-L-NORLEUCINE HET DNE A 1 20 HET NLE A 2 19 HET DNE A 3 19 HET NLE A 4 19 HET DNE A 5 19 HET NLE A 6 19 HET DNE A 7 19 HET NLE A 8 19 HET DNM A 9 22 HET NLE A 10 19 HET DNE A 11 19 HET NLO A 12 21 HETNAM DNE D-NORLEUCINE HETNAM NLE NORLEUCINE HETNAM DNM N-METHYL-D-NORLEUCINE HETNAM NLO O-METHYL-L-NORLEUCINE FORMUL 1 DNE 5(C6 H13 N O2) FORMUL 1 NLE 5(C6 H13 N O2) FORMUL 1 DNM C7 H15 N O2 FORMUL 1 NLO C7 H15 N O2 SHEET 1 A 2 DNE A 3 NLE A 4 0 SHEET 2 A 2 DNE A 7 NLE A 8 1 N NLE A 8 O DNE A 3 LINK C DNE A 1 N NLE A 2 1555 1555 1.34 LINK C NLE A 2 N DNE A 3 1555 1555 1.34 LINK C DNE A 3 N NLE A 4 1555 1555 1.33 LINK C NLE A 4 N DNE A 5 1555 1555 1.33 LINK C DNE A 5 N NLE A 6 1555 1555 1.34 LINK C NLE A 6 N DNE A 7 1555 1555 1.33 LINK C DNE A 7 N NLE A 8 1555 1555 1.33 LINK C NLE A 8 N DNM A 9 1555 1555 1.34 LINK C DNM A 9 N NLE A 10 1555 1555 1.34 LINK C NLE A 10 N DNE A 11 1555 1555 1.33 LINK C DNE A 11 N NLO A 12 1555 1555 1.34 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 - 9 20 Bytes