Header list of 1udk.pdb file
Complete list - r 2 2 Bytes
HEADER UNKNOWN FUNCTION 01-MAY-03 1UDK
TITLE SOLUTION STRUCTURE OF NAWAPRIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: NAWAPRIN;
COMPND 3 CHAIN: A
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: NAJA NIGRICOLLIS;
SOURCE 3 ORGANISM_COMMON: SPITTING COBRA;
SOURCE 4 ORGANISM_TAXID: 8654;
SOURCE 5 SECRETION: VENOM
KEYWDS ANTIPARALLEL BETA-SHEET, SPIRAL BACKBONE CONFIGURATION, UNKNOWN
KEYWDS 2 FUNCTION
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR A.M.TORRES,H.Y.WONG,M.DESAI,S.MOOCHHALA,P.W.KUCHEL,R.M.KINI
REVDAT 3 02-MAR-22 1UDK 1 REMARK
REVDAT 2 24-FEB-09 1UDK 1 VERSN
REVDAT 1 04-NOV-03 1UDK 0
JRNL AUTH A.M.TORRES,H.Y.WONG,M.DESAI,S.MOOCHHALA,P.W.KUCHEL,R.M.KINI
JRNL TITL IDENTIFICATION OF A NOVEL FAMILY OF PROTEINS IN SNAKE
JRNL TITL 2 VENOMS: PURIFICATION AND STRUCTURAL CHARACTERIZATION OF
JRNL TITL 3 NAWAPRIN FROM NAJA NIGRICOLLIS SNAKE VENOM
JRNL REF J.BIOL.CHEM. V. 278 40097 2003
JRNL REFN ISSN 0021-9258
JRNL PMID 12878611
JRNL DOI 10.1074/JBC.M305322200
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 3.1, CNS 1.1
REMARK 3 AUTHORS : BRUKER (XWINNMR),
REMARK 3 BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI,
REMARK 3 NILGES, PANNU,READ,RICE,SIMONSON,WARREN (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL OF
REMARK 3 530 RESTRAINTS, 503 ARE NOE-DERIVED DISTANCE RESTRAINTS, 9
REMARK 3 DIHEDRAL ANGLE RESTRAINTS, 18 DISTANCE RESTRAINTS FROM HYDROGEN
REMARK 3 BONDS.
REMARK 4
REMARK 4 1UDK COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 07-MAY-03.
REMARK 100 THE DEPOSITION ID IS D_1000005702.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 3.1
REMARK 210 IONIC STRENGTH : NO SALT ADDED
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1.7MM NAWAPRIN
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 3.1, XEASY 1.3.13,
REMARK 210 INFIT, DYANA 1.5
REMARK 210 METHOD USED : SIMULATED ANNEALING, MOLECULAR
REMARK 210 DYNAMICS, DISTANCE GEOMETRY,
REMARK 210 TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 3000
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: THE STRUCTURES WERE 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: 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 GLU A 2 107.17 61.21
REMARK 500 1 SER A 4 -47.46 -144.85
REMARK 500 1 MET A 10 -45.81 -159.69
REMARK 500 1 THR A 22 -175.92 -58.44
REMARK 500 1 LEU A 23 -46.21 -160.77
REMARK 500 1 SER A 26 -177.78 178.23
REMARK 500 1 ASN A 32 -89.99 49.35
REMARK 500 1 VAL A 33 27.62 -162.80
REMARK 500 2 GLU A 2 149.41 61.65
REMARK 500 2 SER A 4 -70.94 -152.87
REMARK 500 2 ASP A 9 -176.01 54.78
REMARK 500 2 MET A 10 -68.11 -140.52
REMARK 500 2 SER A 11 167.57 -44.97
REMARK 500 2 CYS A 20 -80.18 -57.19
REMARK 500 2 LEU A 23 -50.96 -158.63
REMARK 500 2 SER A 26 -179.55 177.52
REMARK 500 2 ASN A 32 -91.16 47.34
REMARK 500 2 VAL A 33 24.45 -160.43
REMARK 500 2 CYS A 41 -67.44 -164.36
REMARK 500 3 GLU A 2 117.35 62.27
REMARK 500 3 SER A 4 -61.38 -148.36
REMARK 500 3 PRO A 8 -162.91 -60.23
REMARK 500 3 ASP A 9 54.97 -178.06
REMARK 500 3 MET A 10 -72.43 -145.50
REMARK 500 3 PRO A 16 44.30 -83.13
REMARK 500 3 SER A 26 178.62 177.05
REMARK 500 3 ASN A 32 -90.21 47.40
REMARK 500 3 VAL A 33 26.99 -161.35
REMARK 500 4 GLU A 2 126.18 63.67
REMARK 500 4 LYS A 3 -66.34 -104.19
REMARK 500 4 SER A 4 -65.35 -141.47
REMARK 500 4 SER A 11 178.41 -50.77
REMARK 500 4 CYS A 20 99.50 -172.92
REMARK 500 4 LYS A 21 121.63 -176.37
REMARK 500 4 SER A 26 -177.52 177.33
REMARK 500 4 ASN A 32 -97.86 45.08
REMARK 500 4 VAL A 33 13.16 -148.54
REMARK 500 4 LYS A 38 67.85 -113.05
REMARK 500 4 PHE A 43 162.21 60.40
REMARK 500 5 GLU A 2 85.22 60.41
REMARK 500 5 SER A 4 -70.34 -147.54
REMARK 500 5 ASP A 9 -170.38 61.12
REMARK 500 5 MET A 10 -170.05 59.40
REMARK 500 5 SER A 11 151.70 -43.03
REMARK 500 5 PRO A 13 74.63 -63.04
REMARK 500 5 PRO A 15 103.55 -46.09
REMARK 500 5 PRO A 16 48.40 -84.08
REMARK 500 5 LEU A 23 -45.08 -152.49
REMARK 500 5 SER A 26 -177.33 176.54
REMARK 500 5 ASN A 32 -95.71 46.95
REMARK 500
REMARK 500 THIS ENTRY HAS 243 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1UDK A 1 51 PDB 1UDK 1UDK 1 51
SEQRES 1 A 51 ASN GLU LYS SER GLY SER CYS PRO ASP MET SER MET PRO
SEQRES 2 A 51 ILE PRO PRO LEU GLY ILE CYS LYS THR LEU CYS ASN SER
SEQRES 3 A 51 ASP SER GLY CYS PRO ASN VAL GLN LYS CYS CYS LYS ASN
SEQRES 4 A 51 GLY CYS GLY PHE MET THR CYS THR THR PRO VAL PRO
HELIX 1 1 SER A 26 CYS A 30 5 5
SHEET 1 A 2 LYS A 35 CYS A 37 0
SHEET 2 A 2 THR A 45 THR A 47 -1 O THR A 47 N LYS A 35
SSBOND 1 CYS A 7 CYS A 37 1555 1555 2.03
SSBOND 2 CYS A 20 CYS A 41 1555 1555 2.03
SSBOND 3 CYS A 24 CYS A 36 1555 1555 2.03
SSBOND 4 CYS A 30 CYS A 46 1555 1555 2.03
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 - r 2 2 Bytes