Header list of 1bnr.pdb file
Complete list - b 16 2 Bytes
HEADER MICROBIAL RIBONUCLEASE 31-MAR-95 1BNR
TITLE BARNASE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: BARNASE (G SPECIFIC ENDONUCLEASE);
COMPND 3 CHAIN: A;
COMPND 4 EC: 3.1.27.-;
COMPND 5 ENGINEERED: YES;
COMPND 6 OTHER_DETAILS: NMR, 20 STRUCTURES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS;
SOURCE 3 ORGANISM_TAXID: 1390;
SOURCE 4 GENE: BARNASE;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PTZ18 DERIVED;
SOURCE 8 EXPRESSION_SYSTEM_GENE: BARNASE
KEYWDS MICROBIAL RIBONUCLEASE
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR M.BYCROFT
REVDAT 3 16-FEB-22 1BNR 1 REMARK
REVDAT 2 24-FEB-09 1BNR 1 VERSN
REVDAT 1 31-JUL-95 1BNR 0
JRNL AUTH M.BYCROFT,S.LUDVIGSEN,A.R.FERSHT,F.M.POULSEN
JRNL TITL DETERMINATION OF THE THREE-DIMENSIONAL SOLUTION STRUCTURE OF
JRNL TITL 2 BARNASE USING NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY.
JRNL REF BIOCHEMISTRY V. 30 8697 1991
JRNL REFN ISSN 0006-2960
JRNL PMID 1888730
JRNL DOI 10.1021/BI00099A030
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.0
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1BNR COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000171949.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : NULL
REMARK 210 PH : NULL
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL
REMARK 210 SPECTROMETER FIELD STRENGTH : NULL
REMARK 210 SPECTROMETER MODEL : NULL
REMARK 210 SPECTROMETER MANUFACTURER : NULL
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : NULL
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
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 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 16 -68.29 -93.15
REMARK 500 1 LYS A 19 130.38 177.39
REMARK 500 1 LEU A 20 159.37 -47.61
REMARK 500 1 TYR A 24 79.03 -113.59
REMARK 500 1 THR A 26 176.72 -46.66
REMARK 500 1 ASN A 41 27.10 -159.26
REMARK 500 1 ALA A 46 63.92 -150.65
REMARK 500 1 ASN A 58 62.97 76.89
REMARK 500 1 LYS A 62 15.80 -149.95
REMARK 500 1 PRO A 64 87.99 -62.38
REMARK 500 1 ASN A 77 117.89 68.60
REMARK 500 1 TYR A 78 125.21 -170.44
REMARK 500 1 THR A 79 -80.25 -134.01
REMARK 500 1 ARG A 83 170.72 -46.99
REMARK 500 1 ASP A 101 20.16 -150.00
REMARK 500 1 HIS A 102 68.83 79.06
REMARK 500 1 TYR A 103 17.50 54.44
REMARK 500 1 ILE A 109 -83.63 -109.84
REMARK 500 2 ASN A 5 53.87 -140.65
REMARK 500 2 THR A 16 -67.08 -93.85
REMARK 500 2 LYS A 19 129.82 175.89
REMARK 500 2 LEU A 20 161.06 -44.04
REMARK 500 2 THR A 26 172.79 -45.44
REMARK 500 2 LYS A 39 39.06 72.55
REMARK 500 2 SER A 67 97.12 -50.56
REMARK 500 2 ASN A 77 123.12 74.02
REMARK 500 2 TYR A 78 119.19 -170.41
REMARK 500 2 SER A 80 169.10 173.63
REMARK 500 2 ASP A 101 20.71 -150.11
REMARK 500 2 HIS A 102 70.98 79.52
REMARK 500 2 TYR A 103 20.91 49.43
REMARK 500 3 THR A 16 -70.13 -91.20
REMARK 500 3 LYS A 19 129.06 172.34
REMARK 500 3 THR A 26 174.73 -46.90
REMARK 500 3 SER A 38 -74.20 -76.28
REMARK 500 3 ALA A 46 74.59 -119.92
REMARK 500 3 SER A 57 -86.85 -44.67
REMARK 500 3 PRO A 64 96.45 -60.61
REMARK 500 3 ASN A 77 38.72 71.62
REMARK 500 3 THR A 79 -80.26 -129.64
REMARK 500 3 PHE A 82 175.77 -49.45
REMARK 500 3 ARG A 83 -160.37 -60.62
REMARK 500 3 ASP A 101 25.98 -149.72
REMARK 500 3 HIS A 102 74.16 76.14
REMARK 500 3 TYR A 103 29.67 42.15
REMARK 500 4 GLN A 2 97.15 66.95
REMARK 500 4 THR A 16 -62.43 -93.43
REMARK 500 4 LYS A 19 129.86 177.73
REMARK 500 4 LEU A 20 160.66 -44.60
REMARK 500 4 THR A 26 169.61 -44.29
REMARK 500
REMARK 500 THIS ENTRY HAS 296 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 1 ARG A 59 0.19 SIDE CHAIN
REMARK 500 1 ARG A 69 0.19 SIDE CHAIN
REMARK 500 1 ARG A 72 0.31 SIDE CHAIN
REMARK 500 1 ARG A 83 0.28 SIDE CHAIN
REMARK 500 1 ARG A 87 0.17 SIDE CHAIN
REMARK 500 1 ARG A 110 0.24 SIDE CHAIN
REMARK 500 2 ARG A 59 0.20 SIDE CHAIN
REMARK 500 2 ARG A 69 0.29 SIDE CHAIN
REMARK 500 2 ARG A 72 0.12 SIDE CHAIN
REMARK 500 2 ARG A 83 0.31 SIDE CHAIN
REMARK 500 2 ARG A 87 0.30 SIDE CHAIN
REMARK 500 2 ARG A 110 0.23 SIDE CHAIN
REMARK 500 3 ARG A 59 0.30 SIDE CHAIN
REMARK 500 3 ARG A 69 0.14 SIDE CHAIN
REMARK 500 3 ARG A 72 0.30 SIDE CHAIN
REMARK 500 3 ARG A 83 0.30 SIDE CHAIN
REMARK 500 3 ARG A 87 0.19 SIDE CHAIN
REMARK 500 3 ARG A 110 0.31 SIDE CHAIN
REMARK 500 4 ARG A 59 0.29 SIDE CHAIN
REMARK 500 4 ARG A 69 0.13 SIDE CHAIN
REMARK 500 4 ARG A 72 0.30 SIDE CHAIN
REMARK 500 4 ARG A 83 0.31 SIDE CHAIN
REMARK 500 4 ARG A 87 0.22 SIDE CHAIN
REMARK 500 4 ARG A 110 0.20 SIDE CHAIN
REMARK 500 5 ARG A 59 0.25 SIDE CHAIN
REMARK 500 5 ARG A 69 0.27 SIDE CHAIN
REMARK 500 5 ARG A 72 0.24 SIDE CHAIN
REMARK 500 5 ARG A 83 0.30 SIDE CHAIN
REMARK 500 5 ARG A 87 0.08 SIDE CHAIN
REMARK 500 5 ARG A 110 0.21 SIDE CHAIN
REMARK 500 6 ARG A 59 0.23 SIDE CHAIN
REMARK 500 6 ARG A 69 0.21 SIDE CHAIN
REMARK 500 6 ARG A 72 0.24 SIDE CHAIN
REMARK 500 6 ARG A 83 0.24 SIDE CHAIN
REMARK 500 6 ARG A 87 0.24 SIDE CHAIN
REMARK 500 6 ARG A 110 0.15 SIDE CHAIN
REMARK 500 7 ARG A 59 0.26 SIDE CHAIN
REMARK 500 7 ARG A 69 0.27 SIDE CHAIN
REMARK 500 7 ARG A 72 0.30 SIDE CHAIN
REMARK 500 7 ARG A 83 0.32 SIDE CHAIN
REMARK 500 7 ARG A 87 0.32 SIDE CHAIN
REMARK 500 7 ARG A 110 0.28 SIDE CHAIN
REMARK 500 8 ARG A 59 0.30 SIDE CHAIN
REMARK 500 8 ARG A 69 0.22 SIDE CHAIN
REMARK 500 8 ARG A 72 0.13 SIDE CHAIN
REMARK 500 8 ARG A 83 0.32 SIDE CHAIN
REMARK 500 8 ARG A 87 0.26 SIDE CHAIN
REMARK 500 8 ARG A 110 0.20 SIDE CHAIN
REMARK 500 9 ARG A 59 0.31 SIDE CHAIN
REMARK 500 9 ARG A 69 0.32 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 114 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1BNR A 1 110 UNP P00648 RNBR_BACAM 48 157
SEQRES 1 A 110 ALA GLN VAL ILE ASN THR PHE ASP GLY VAL ALA ASP TYR
SEQRES 2 A 110 LEU GLN THR TYR HIS LYS LEU PRO ASP ASN TYR ILE THR
SEQRES 3 A 110 LYS SER GLU ALA GLN ALA LEU GLY TRP VAL ALA SER LYS
SEQRES 4 A 110 GLY ASN LEU ALA ASP VAL ALA PRO GLY LYS SER ILE GLY
SEQRES 5 A 110 GLY ASP ILE PHE SER ASN ARG GLU GLY LYS LEU PRO GLY
SEQRES 6 A 110 LYS SER GLY ARG THR TRP ARG GLU ALA ASP ILE ASN TYR
SEQRES 7 A 110 THR SER GLY PHE ARG ASN SER ASP ARG ILE LEU TYR SER
SEQRES 8 A 110 SER ASP TRP LEU ILE TYR LYS THR THR ASP HIS TYR GLN
SEQRES 9 A 110 THR PHE THR LYS ILE ARG
HELIX 1 1 PHE A 7 TYR A 17 1 11
HELIX 2 2 LYS A 27 LEU A 33 1 7
HELIX 3 3 LEU A 42 VAL A 45 1 4
SHEET 1 A 4 ILE A 96 THR A 99 0
SHEET 2 A 4 ARG A 87 SER A 91 -1 N LEU A 89 O TYR A 97
SHEET 3 A 4 TRP A 71 ASP A 75 -1 N ALA A 74 O ILE A 88
SHEET 4 A 4 GLY A 52 PHE A 56 -1 N PHE A 56 O TRP A 71
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 16 2 Bytes