Header list of 1ahk.pdb file
Complete list - 16 20 Bytes
HEADER ALLERGEN 07-APR-97 1AHK
TITLE DER F 2, THE MAJOR MITE ALLERGEN FROM DERMATOPHAGOIDES FARINAE, NMR,
TITLE 2 MINIMIZED AVERAGE STRUCTURE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DER F 2;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: DER F II;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: DERMATOPHAGOIDES FARINAE;
SOURCE 3 ORGANISM_COMMON: AMERICAN HOUSE DUST MITE;
SOURCE 4 ORGANISM_TAXID: 6954;
SOURCE 5 CELLULAR_LOCATION: EXTRACELLULAR;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 511693;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PFLT1
KEYWDS ALLERGEN, IMMUNOGLOBULIN FOLD
EXPDTA SOLUTION NMR
AUTHOR S.ICHIKAWA,H.HATANAKA,T.YUUKI,N.IWAMOTO,K.OGURA,Y.OKUMURA,F.INAGAKI
REVDAT 3 16-FEB-22 1AHK 1 REMARK
REVDAT 2 24-FEB-09 1AHK 1 VERSN
REVDAT 1 08-APR-98 1AHK 0
JRNL AUTH S.ICHIKAWA,H.HATANAKA,T.YUUKI,N.IWAMOTO,S.KOJIMA,
JRNL AUTH 2 C.NISHIYAMA,K.OGURA,Y.OKUMURA,F.INAGAKI
JRNL TITL SOLUTION STRUCTURE OF DER F 2, THE MAJOR MITE ALLERGEN FOR
JRNL TITL 2 ATOPIC DISEASES.
JRNL REF J.BIOL.CHEM. V. 273 356 1998
JRNL REFN ISSN 0021-9258
JRNL PMID 9417088
JRNL DOI 10.1074/JBC.273.1.356
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE
REMARK 3 JRNL CITATION ABOVE.
REMARK 4
REMARK 4 1AHK COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000170824.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 328
REMARK 210 PH : 5.6
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; HN(CO)CA; HNCA;
REMARK 210 CBCA(CO)NH; CBCANH; HBHA(CO)NH;
REMARK 210 HN(CA)HA; C(CO)NH; HC(C)H-TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : UNITYPLUS 600
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : X-PLOR
REMARK 210 METHOD USED : DYNAMICAL SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 20
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST FNOE+FREPEL
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: 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 GLN A 2 -178.60 -57.64
REMARK 500 LYS A 6 87.74 -69.68
REMARK 500 CYS A 8 48.59 -146.91
REMARK 500 ASN A 10 36.67 167.48
REMARK 500 ASN A 11 28.74 49.82
REMARK 500 LYS A 15 108.40 -172.91
REMARK 500 ASP A 19 86.57 -62.03
REMARK 500 CYS A 21 -37.41 154.47
REMARK 500 HIS A 22 127.21 77.71
REMARK 500 SER A 24 -84.49 70.96
REMARK 500 ASP A 25 -169.18 -54.80
REMARK 500 CYS A 27 93.58 -27.87
REMARK 500 THR A 36 84.91 -69.21
REMARK 500 ALA A 39 104.79 158.81
REMARK 500 PHE A 41 145.33 178.22
REMARK 500 GLN A 45 -141.15 -87.62
REMARK 500 ASN A 46 68.27 -155.29
REMARK 500 ALA A 50 154.25 175.59
REMARK 500 LYS A 51 -165.32 -124.62
REMARK 500 GLU A 53 48.78 -151.64
REMARK 500 LEU A 61 77.19 -151.72
REMARK 500 ASP A 64 149.00 -174.11
REMARK 500 ASP A 69 -162.58 -76.79
REMARK 500 ASN A 71 65.05 175.49
REMARK 500 ALA A 72 29.31 39.92
REMARK 500 LYS A 77 86.62 -63.36
REMARK 500 CYS A 78 -57.75 -26.79
REMARK 500 LEU A 80 -70.85 -92.83
REMARK 500 VAL A 81 -170.19 41.96
REMARK 500 LYS A 82 43.09 -102.42
REMARK 500 ILE A 88 -164.29 -57.55
REMARK 500 LYS A 89 177.97 163.01
REMARK 500 TYR A 90 76.36 -163.32
REMARK 500 THR A 91 -175.65 -47.50
REMARK 500 TRP A 92 95.47 -165.36
REMARK 500 PRO A 95 -89.14 -80.11
REMARK 500 LYS A 96 -47.74 -133.49
REMARK 500 ALA A 98 174.03 52.44
REMARK 500 LYS A 100 132.54 57.59
REMARK 500 ASN A 103 156.92 176.57
REMARK 500 VAL A 105 117.61 -176.59
REMARK 500 LYS A 109 129.03 178.86
REMARK 500 CYS A 119 156.50 179.33
REMARK 500 ALA A 120 127.11 -173.73
REMARK 500 HIS A 124 155.13 59.01
REMARK 500 ARG A 128 -82.96 138.85
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 ARG A 31 0.11 SIDE CHAIN
REMARK 500 ARG A 128 0.29 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1AHM RELATED DB: PDB
DBREF 1AHK A 1 129 UNP Q00855 ALL2_DERFA 14 142
SEQRES 1 A 129 ASP GLN VAL ASP VAL LYS ASP CYS ALA ASN ASN GLU ILE
SEQRES 2 A 129 LYS LYS VAL MET VAL ASP GLY CYS HIS GLY SER ASP PRO
SEQRES 3 A 129 CYS ILE ILE HIS ARG GLY LYS PRO PHE THR LEU GLU ALA
SEQRES 4 A 129 LEU PHE ASP ALA ASN GLN ASN THR LYS THR ALA LYS ILE
SEQRES 5 A 129 GLU ILE LYS ALA SER LEU ASP GLY LEU GLU ILE ASP VAL
SEQRES 6 A 129 PRO GLY ILE ASP THR ASN ALA CYS HIS PHE VAL LYS CYS
SEQRES 7 A 129 PRO LEU VAL LYS GLY GLN GLN TYR ASP ILE LYS TYR THR
SEQRES 8 A 129 TRP ASN VAL PRO LYS ILE ALA PRO LYS SER GLU ASN VAL
SEQRES 9 A 129 VAL VAL THR VAL LYS LEU ILE GLY ASP ASN GLY VAL LEU
SEQRES 10 A 129 ALA CYS ALA ILE ALA THR HIS GLY LYS ILE ARG ASP
SHEET 1 A 3 ILE A 13 ASP A 19 0
SHEET 2 A 3 THR A 36 ALA A 43 -1 N GLU A 38 O MET A 17
SHEET 3 A 3 GLN A 85 TRP A 92 -1 N ILE A 88 O ALA A 39
SHEET 1 B 5 GLU A 62 VAL A 65 0
SHEET 2 B 5 THR A 49 SER A 57 -1 N ALA A 56 O ILE A 63
SHEET 3 B 5 VAL A 104 ILE A 111 -1 N THR A 107 O LYS A 55
SHEET 4 B 5 VAL A 116 ILE A 127 -1 N ALA A 120 O VAL A 108
SHEET 5 B 5 VAL A 5 CYS A 8 -1 N LYS A 6 O ILE A 121
SSBOND 1 CYS A 8 CYS A 119 1555 1555 2.02
SSBOND 2 CYS A 21 CYS A 27 1555 1555 2.02
SSBOND 3 CYS A 73 CYS A 78 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
Complete list - 16 20 Bytes