Header list of 1s4a.pdb file
Complete list - 9 20 Bytes
HEADER DE NOVO PROTEIN 15-JAN-04 1S4A TITLE NMR STRUCTURE OF A D,L ALTERNATING DECAMER OF NORLEUCINE: DOUBLE TITLE 2 ANTIPARALLEL BETA-HELIX COMPND MOL_ID: 1; COMPND 2 MOLECULE: HCO-(D-NLE-L-NLE)3-D-MENLE-L-NLE-D-NLE-L-NLE-OME; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMIMCALLY SYNTHESIZED. KEYWDS D, L-ALTERNATING, NORLEUCINE, BETA-HELIX, GRAMICIDIN, DE NOVO PROTEIN EXPDTA SOLUTION NMR NUMMDL 5 AUTHOR E.NAVARRO,E.FENUDE,B.CELDA REVDAT 4 09-FEB-22 1S4A 1 REMARK LINK REVDAT 3 19-SEP-12 1S4A 1 HET REMARK VERSN REVDAT 2 24-FEB-09 1S4A 1 VERSN REVDAT 1 24-FEB-04 1S4A 0 JRNL AUTH E.NAVARRO,E.FENUDE,B.CELDA JRNL TITL CONFORMATIONAL AND STRUCTURAL ANALYSIS OF THE EQUILIBRIUM JRNL TITL 2 BETWEEN SINGLE- AND DOUBLE-STRAND BETA-HELIX OF A JRNL TITL 3 D,L-ALTERNATING OLIGONORLEUCINE. JRNL REF BIOPOLYMERS V. 73 229 2004 JRNL REFN ISSN 0006-3525 JRNL PMID 14755580 JRNL DOI 10.1002/BIP.10549 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: THIS STRUCTURES ARE BASED ON A TOTAL OF REMARK 3 130 DISTANCE RESTRAINTS, WHERE 80 ARE BETWEEN BACKBONE PROTONS. REMARK 4 REMARK 4 1S4A COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-JAN-04. REMARK 100 THE DEPOSITION ID IS D_1000021348. 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 : HXME 5MM REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D TOCSY; ROESY; HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR REMARK 210 METHOD USED : MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 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: 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 400 REMARK 400 COMPOUND REMARK 400 REMARK 400 THE HCO-(D-NLE-L-NLE)3-D-MENLE-L-NLE-D-NLE-L-NLE-OME IS POLYPEPTIDE, REMARK 400 A MEMBER OF ANTIBIOTIC CLASS. REMARK 400 REMARK 400 GROUP: 1 REMARK 400 NAME: HCO-(D-NLE-L-NLE)3-D-MENLE-L-NLE-D-NLE-L-NLE-OME REMARK 400 CHAIN: A REMARK 400 COMPONENT_1: PEPTIDE LIKE POLYMER REMARK 400 DESCRIPTION: NULL 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 8 74.31 -66.24 REMARK 500 2 DNE A 3 -72.09 114.20 REMARK 500 2 DNE A 5 -61.42 159.82 REMARK 500 2 DNE B 3 -75.93 109.79 REMARK 500 3 DNM B 7 -55.01 145.30 REMARK 500 4 DNM A 7 -38.95 140.93 REMARK 500 4 NLE A 8 69.67 -68.02 REMARK 500 4 DNM B 7 -43.71 145.82 REMARK 500 4 NLE B 8 60.76 -69.09 REMARK 500 5 DNM A 7 -42.66 144.44 REMARK 500 5 NLE A 8 72.66 -66.38 REMARK 500 5 DNE A 9 -39.57 76.21 REMARK 500 5 DNM B 7 -46.47 144.86 REMARK 500 5 NLE B 8 60.30 -69.25 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1R9V RELATED DB: PDB REMARK 900 D,L-ALTERNATING DODECAMER OF NORLEUCINE WITH BOC AS N-TERMINAL REMARK 900 GROUP. REMARK 900 RELATED ID: 1S1O RELATED DB: PDB REMARK 900 D,L-ALTERNATING PENTADECAMER OF NORLEUCINE WITH BOC AS N-TERMINAL REMARK 900 GROUP. DBREF 1S4A A 1 10 PDB 1S4A 1S4A 1 10 DBREF 1S4A B 1 10 PDB 1S4A 1S4A 1 10 SEQRES 1 A 10 DNG NLE DNE NLE DNE NLE DNM NLE DNE NLO SEQRES 1 B 10 DNG NLE DNE NLE DNE NLE DNM NLE DNE NLO MODRES 1S4A NLE A 2 LEU NORLEUCINE MODRES 1S4A NLE A 4 LEU NORLEUCINE MODRES 1S4A NLE A 6 LEU NORLEUCINE MODRES 1S4A NLE A 8 LEU NORLEUCINE MODRES 1S4A NLO A 10 LEU O-METHYL-L-NORLEUCINE MODRES 1S4A NLE B 2 LEU NORLEUCINE MODRES 1S4A NLE B 4 LEU NORLEUCINE MODRES 1S4A NLE B 6 LEU NORLEUCINE MODRES 1S4A NLE B 8 LEU NORLEUCINE MODRES 1S4A NLO B 10 LEU O-METHYL-L-NORLEUCINE HET DNG A 1 22 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 DNM A 7 22 HET NLE A 8 19 HET DNE A 9 19 HET NLO A 10 24 HET DNG B 1 22 HET NLE B 2 19 HET DNE B 3 19 HET NLE B 4 19 HET DNE B 5 19 HET NLE B 6 19 HET DNM B 7 22 HET NLE B 8 19 HET DNE B 9 19 HET NLO B 10 24 HETNAM DNG N-FORMYL-D-NORLEUCINE HETNAM NLE NORLEUCINE HETNAM DNE D-NORLEUCINE HETNAM DNM N-METHYL-D-NORLEUCINE HETNAM NLO O-METHYL-L-NORLEUCINE FORMUL 1 DNG 2(C7 H13 N O3) FORMUL 1 NLE 8(C6 H13 N O2) FORMUL 1 DNE 6(C6 H13 N O2) FORMUL 1 DNM 2(C7 H15 N O2) FORMUL 1 NLO 2(C7 H15 N O2) SHEET 1 A 2 NLE A 2 DNM A 7 0 SHEET 2 A 2 NLE B 2 NLE B 8 -1 O NLE B 8 N NLE A 2 LINK C DNG A 1 N NLE A 2 1555 1555 1.33 LINK C NLE A 2 N DNE A 3 1555 1555 1.33 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 DNM A 7 1555 1555 1.35 LINK C DNM A 7 N NLE A 8 1555 1555 1.33 LINK C NLE A 8 N DNE A 9 1555 1555 1.33 LINK C DNE A 9 N NLO A 10 1555 1555 1.34 LINK C DNG B 1 N NLE B 2 1555 1555 1.33 LINK C NLE B 2 N DNE B 3 1555 1555 1.34 LINK C DNE B 3 N NLE B 4 1555 1555 1.33 LINK C NLE B 4 N DNE B 5 1555 1555 1.33 LINK C DNE B 5 N NLE B 6 1555 1555 1.34 LINK C NLE B 6 N DNM B 7 1555 1555 1.35 LINK C DNM B 7 N NLE B 8 1555 1555 1.34 LINK C NLE B 8 N DNE B 9 1555 1555 1.33 LINK C DNE B 9 N NLO B 10 1555 1555 1.33 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