Header list of 1g6m.pdb file
Complete list - g 9 2 Bytes
HEADER TOXIN 07-NOV-00 1G6M
TITLE NMR SOLUTION STRUCTURE OF CBT2
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: SHORT NEUROTOXIN 1;
COMPND 3 CHAIN: A
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: NAJA KAOUTHIA;
SOURCE 3 ORGANISM_COMMON: MONOCLED COBRA;
SOURCE 4 ORGANISM_TAXID: 8649
KEYWDS ALL BETA-SHEET PROTEIN, TOXIN
EXPDTA SOLUTION NMR
NUMMDL 18
AUTHOR Y.CHENG,W.WANG,J.WANG
REVDAT 4 14-JUN-23 1G6M 1 REMARK
REVDAT 3 05-FEB-20 1G6M 1 REMARK
REVDAT 2 24-FEB-09 1G6M 1 VERSN
REVDAT 1 22-NOV-00 1G6M 0
JRNL AUTH Y.CHENG,W.WANG,J.WANG
JRNL TITL NMR SOLUTION STRUCTURE OF CBT2
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 1.0, CNS 1.0
REMARK 3 AUTHORS : BRUKER (XWINNMR), BRUNGER (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1G6M COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-NOV-00.
REMARK 100 THE DEPOSITION ID IS D_1000012298.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 300; 300
REMARK 210 PH : 4.0; 4.5
REMARK 210 IONIC STRENGTH : NULL; NULL
REMARK 210 PRESSURE : NULL; NULL
REMARK 210 SAMPLE CONTENTS : CBT2 4MM; CBT2 4MM
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY; 2D NOESY; E-COSY;
REMARK 210 TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : DMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : FELIX 98, CNS 1.0
REMARK 210 METHOD USED : SIMULATED ANNEALING, MOLECULAR
REMARK 210 DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 30
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 18
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH FAVORABLE NON
REMARK 210 -BOND ENERGY,STRUCTURES WITH THE
REMARK 210 LEAST RESTRAINT VIOLATIONS
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: 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
REMARK 500 REMARK: 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 THR A 11 78.29 -105.79
REMARK 500 1 LYS A 26 85.18 -160.12
REMARK 500 1 ASN A 32 -75.73 -175.35
REMARK 500 1 ARG A 39 -169.07 -114.70
REMARK 500 1 SER A 45 46.98 -109.68
REMARK 500 1 ASN A 61 64.86 -103.42
REMARK 500 2 SER A 8 158.35 60.09
REMARK 500 2 THR A 11 57.36 -178.49
REMARK 500 2 SER A 18 90.81 -175.39
REMARK 500 2 LYS A 26 96.55 -160.07
REMARK 500 2 ASN A 32 -82.72 61.33
REMARK 500 2 ARG A 33 -75.78 -125.96
REMARK 500 2 PRO A 44 -165.50 -57.53
REMARK 500 2 THR A 56 55.34 -143.20
REMARK 500 2 ARG A 59 29.11 49.52
REMARK 500 2 ASN A 61 51.97 -107.70
REMARK 500 3 ASP A 31 77.36 -158.83
REMARK 500 3 ASN A 32 -62.66 69.88
REMARK 500 3 ARG A 33 -85.10 -107.47
REMARK 500 3 PRO A 44 -167.83 -68.51
REMARK 500 3 THR A 56 47.96 -144.23
REMARK 500 3 ASN A 61 60.49 -110.50
REMARK 500 4 SER A 8 -173.60 58.11
REMARK 500 4 SER A 9 179.04 57.50
REMARK 500 4 GLN A 10 -86.33 -88.05
REMARK 500 4 ASP A 31 -46.56 -135.76
REMARK 500 4 ASN A 32 -77.18 -174.57
REMARK 500 4 CYS A 43 55.55 -169.81
REMARK 500 4 SER A 45 176.76 56.00
REMARK 500 4 VAL A 46 -167.41 -108.89
REMARK 500 4 ASN A 61 41.17 -99.10
REMARK 500 5 SER A 8 -166.26 59.98
REMARK 500 5 THR A 15 -169.42 -160.02
REMARK 500 5 ASP A 31 -52.96 -125.14
REMARK 500 5 ASN A 32 -72.07 -174.57
REMARK 500 5 PRO A 44 -166.18 -56.08
REMARK 500 5 ASN A 61 45.03 -94.30
REMARK 500 6 SER A 8 -159.53 63.67
REMARK 500 6 SER A 9 47.36 -90.04
REMARK 500 6 THR A 11 109.60 -57.31
REMARK 500 6 SER A 18 100.62 -174.85
REMARK 500 6 LYS A 26 85.85 -160.12
REMARK 500 6 ASP A 31 -50.94 -122.21
REMARK 500 6 ASN A 32 -71.00 -176.96
REMARK 500 6 PRO A 44 -165.95 -55.99
REMARK 500 6 VAL A 46 -167.35 -129.71
REMARK 500 6 THR A 56 48.50 -143.88
REMARK 500 6 ASN A 61 64.16 -102.27
REMARK 500 7 GLN A 6 160.01 -43.56
REMARK 500 7 SER A 8 164.01 -45.51
REMARK 500
REMARK 500 THIS ENTRY HAS 157 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 4891 RELATED DB: BMRB
REMARK 900 THE CHEMICAL SHIFTS LIST
DBREF 1G6M A 1 62 UNP P82849 CBT2_NAJKA 1 62
SEQRES 1 A 62 LEU GLU CYS HIS ASN GLN GLN SER SER GLN THR PRO THR
SEQRES 2 A 62 THR THR GLY CYS SER GLY GLY GLU ASN ASN CYS TYR LYS
SEQRES 3 A 62 LYS GLU TRP ARG ASP ASN ARG GLY TYR ARG THR GLU ARG
SEQRES 4 A 62 GLY CYS GLY CYS PRO SER VAL LYS LYS GLY ILE GLY ILE
SEQRES 5 A 62 ASN CYS CYS THR THR ASP ARG CYS ASN ASN
SHEET 1 A 2 GLU A 2 HIS A 4 0
SHEET 2 A 2 THR A 14 GLY A 16 -1 N THR A 15 O CYS A 3
SHEET 1 B 3 TYR A 35 ARG A 39 0
SHEET 2 B 3 CYS A 24 ARG A 30 -1 O LYS A 27 N GLU A 38
SHEET 3 B 3 CYS A 54 CYS A 55 -1 N CYS A 55 O CYS A 24
SSBOND 1 CYS A 3 CYS A 24 1555 1555 2.03
SSBOND 2 CYS A 17 CYS A 41 1555 1555 2.03
SSBOND 3 CYS A 43 CYS A 54 1555 1555 2.03
SSBOND 4 CYS A 55 CYS A 60 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 - g 9 2 Bytes