Header list of 1g9p.pdb file
Complete list - b 23 2 Bytes
HEADER TOXIN 27-NOV-00 1G9P TITLE SOLUTION STRUCTURE OF THE INSECTICIDAL CALCIUM CHANNEL BLOCKER OMEGA- TITLE 2 ATRACOTOXIN-HV2A COMPND MOL_ID: 1; COMPND 2 MOLECULE: OMEGA-ATRACOTOXIN-HV2A; COMPND 3 CHAIN: A SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HADRONYCHE VERSUTA; SOURCE 3 ORGANISM_TAXID: 6904 KEYWDS CYSTINE KNOT, TOXIN EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR X.-H.WANG,G.F.KING REVDAT 5 23-FEB-22 1G9P 1 REMARK REVDAT 4 24-FEB-09 1G9P 1 VERSN REVDAT 3 01-APR-03 1G9P 1 JRNL REVDAT 2 13-MAR-02 1G9P 1 JRNL REVDAT 1 21-FEB-02 1G9P 0 JRNL AUTH X.H.WANG,M.CONNOR,D.WILSON,H.I.WILSON,G.M.NICHOLSON,R.SMITH, JRNL AUTH 2 D.SHAW,J.P.MACKAY,P.F.ALEWOOD,M.J.CHRISTIE,G.F.KING JRNL TITL DISCOVERY AND STRUCTURE OF A POTENT AND HIGHLY SPECIFIC JRNL TITL 2 BLOCKER OF INSECT CALCIUM CHANNELS. JRNL REF J.BIOL.CHEM. V. 276 40306 2001 JRNL REFN ISSN 0021-9258 JRNL PMID 11522785 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XWINNMR 2.0, X-PLOR 3.1 REMARK 3 AUTHORS : BRUKER ANALYTIK GMBH (XWINNMR), AXEL BRUNGER (X REMARK 3 -PLOR) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL OF REMARK 3 430 NOE-DERIVED DISTANCE RESTRAINTS, 34 DIHEDRAL-ANGLE REMARK 3 RESTRAINTS, PLUS 24 RESTRAINTS DEFINING 12 HYDROGEN BONDS. REMARK 4 REMARK 4 1G9P COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-DEC-00. REMARK 100 THE DEPOSITION ID IS D_1000012408. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 296; 288 REMARK 210 PH : 4.71; 4.71 REMARK 210 IONIC STRENGTH : 0.005; 0.005 REMARK 210 PRESSURE : 1 ATM; 1 ATM REMARK 210 SAMPLE CONTENTS : 1.2 MM OMEGA-ATRACOTOXIN-HV2A; REMARK 210 1.2 MM OMEGA-ATRACOTOXIN-HV2A REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : H2O 2D_NOESY; D2O 2D_NOESY; 2D REMARK 210 TOCSY; E-COSY; DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE; INOVA REMARK 210 SPECTROMETER MANUFACTURER : BRUKER; VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 2.0, FELIX 97, XEASY REMARK 210 1.3.13, DYANA 1.5, VNMR 6.1B REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS FOLLOWED REMARK 210 BY DYNAMICAL SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 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 NMR 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: 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: 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 LEU A 2 87.70 -157.91 REMARK 500 1 ALA A 3 56.99 -148.95 REMARK 500 1 CYS A 4 96.65 -177.32 REMARK 500 1 PHE A 6 -78.91 -137.98 REMARK 500 2 ALA A 3 83.48 -170.31 REMARK 500 2 CYS A 4 96.55 -177.17 REMARK 500 2 PHE A 6 -78.60 -145.65 REMARK 500 2 ILE A 40 53.51 -116.59 REMARK 500 3 ALA A 3 44.83 -171.38 REMARK 500 3 CYS A 4 96.89 -177.44 REMARK 500 3 PHE A 6 -79.86 -136.75 REMARK 500 3 ILE A 44 162.06 60.61 REMARK 500 4 ALA A 3 40.27 -100.93 REMARK 500 4 CYS A 4 97.62 -177.61 REMARK 500 4 PHE A 6 -77.72 -145.45 REMARK 500 5 CYS A 4 96.17 -177.12 REMARK 500 5 PHE A 6 -80.68 -133.74 REMARK 500 5 ILE A 44 76.27 59.53 REMARK 500 6 ALA A 3 44.63 -162.18 REMARK 500 6 CYS A 4 96.66 -177.56 REMARK 500 6 PHE A 6 -76.72 -141.92 REMARK 500 7 LEU A 2 76.22 -107.17 REMARK 500 7 ALA A 3 34.38 -158.01 REMARK 500 7 CYS A 4 97.66 -177.50 REMARK 500 7 PHE A 6 -76.85 -147.93 REMARK 500 7 CYS A 17 -169.77 -116.49 REMARK 500 7 ILE A 40 51.22 -99.00 REMARK 500 8 CYS A 4 97.03 -177.47 REMARK 500 8 PHE A 6 -79.71 -135.52 REMARK 500 8 PRO A 34 49.12 -87.01 REMARK 500 8 ILE A 40 52.12 -90.27 REMARK 500 9 ALA A 3 40.27 -168.97 REMARK 500 9 CYS A 4 97.24 -177.47 REMARK 500 9 PHE A 6 -79.09 -133.24 REMARK 500 9 VAL A 37 -174.45 -63.66 REMARK 500 9 ILE A 40 45.64 -94.00 REMARK 500 10 ALA A 3 46.51 -104.18 REMARK 500 10 CYS A 4 96.23 -176.84 REMARK 500 10 PHE A 6 -79.54 -138.81 REMARK 500 10 VAL A 37 -70.41 67.67 REMARK 500 11 ALA A 3 37.93 -170.96 REMARK 500 11 CYS A 4 97.36 -177.82 REMARK 500 11 PHE A 6 -75.31 -149.04 REMARK 500 12 LEU A 2 86.26 -164.99 REMARK 500 12 ALA A 3 39.59 -171.84 REMARK 500 12 CYS A 4 97.05 -177.67 REMARK 500 12 PHE A 6 -79.30 -138.63 REMARK 500 13 ALA A 3 41.80 -178.13 REMARK 500 13 CYS A 4 97.02 -177.70 REMARK 500 13 PHE A 6 -77.91 -140.33 REMARK 500 REMARK 500 THIS ENTRY HAS 82 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL DBREF 1G9P A 1 45 UNP P82852 TOT2A_HADVE 1 45 SEQRES 1 A 45 LEU LEU ALA CYS LEU PHE GLY ASN GLY ARG CYS SER SER SEQRES 2 A 45 ASN ARG ASP CYS CYS GLU LEU THR PRO VAL CYS LYS ARG SEQRES 3 A 45 GLY SER CYS VAL SER SER GLY PRO GLY LEU VAL GLY GLY SEQRES 4 A 45 ILE LEU GLY GLY ILE LEU HELIX 1 1 SER A 13 CYS A 17 5 5 SHEET 1 A 2 VAL A 23 LYS A 25 0 SHEET 2 A 2 SER A 28 VAL A 30 -1 O SER A 28 N LYS A 25 SSBOND 1 CYS A 4 CYS A 18 1555 1555 2.02 SSBOND 2 CYS A 11 CYS A 24 1555 1555 2.02 SSBOND 3 CYS A 17 CYS A 29 1555 1555 2.02 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 - b 23 2 Bytes