Header list of 1fry.pdb file
Complete list - b 23 2 Bytes
HEADER ANTIMICROBIAL PROTEIN 07-SEP-00 1FRY
TITLE THE SOLUTION STRUCTURE OF SHEEP MYELOID ANTIMICROBIAL PEPTIDE,
TITLE 2 RESIDUES 1-29 (SMAP29)
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: MYELOID ANTIMICROBIAL PEPTIDE;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: SMAP29, SMAP-29 GENE PRODUCT;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN SHEEP. NMR SAMPLES
SOURCE 4 WERE SYNTHESIZED USING FMOC CHEMISTRY
KEYWDS RANDOM-ORDERED COIL-LOOP, ANTIMICROBIAL PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 40
AUTHOR B.F.TACK,M.V.SAWAI,W.R.KEARNEY,A.D.ROBERTSON,M.A.SHERMAN,W.WANG,
AUTHOR 2 T.HONG,L.M.BOO,H.WU,A.J.WARING,R.I.LEHRER
REVDAT 3 23-FEB-22 1FRY 1 REMARK
REVDAT 2 24-FEB-09 1FRY 1 VERSN
REVDAT 1 08-MAR-02 1FRY 0
JRNL AUTH B.F.TACK,M.V.SAWAI,W.R.KEARNEY,A.D.ROBERTSON,M.A.SHERMAN,
JRNL AUTH 2 W.WANG,T.HONG,L.M.BOO,H.WU,A.J.WARING,R.I.LEHRER
JRNL TITL SMAP-29 HAS TWO LPS-BINDING SITES AND A CENTRAL HINGE.
JRNL REF EUR.J.BIOCHEM. V. 269 1181 2002
JRNL REFN ISSN 0014-2956
JRNL PMID 11856344
JRNL DOI 10.1046/J.0014-2956.2002.02751.X
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DYANA 1.5, VNMR 6.1B
REMARK 3 AUTHORS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURE BASED ON 217 NOE CONTSTRAINTS
REMARK 3 AND 8 HA-NH COUPLING CONSTANTS
REMARK 4
REMARK 4 1FRY COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-SEP-00.
REMARK 100 THE DEPOSITION ID IS D_1000011848.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 5.94
REMARK 210 IONIC STRENGTH : CA. 50MM
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 1MM SMAP29; 50MM PHOSPHATE
REMARK 210 BUFFER, PH 5.94
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : UNITY
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : VNMR 4.3B, VNMR 6.1B
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 300
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 40
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH ACCEPTABLE
REMARK 210 COVALENT GEOMETRY, STRUCTURES
REMARK 210 WITH THE LEAST RESTRAINT
REMARK 210 VIOLATIONS,STRUCTURES WITH THE
REMARK 210 LOWEST ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1,21
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 ARG A 4 39.66 -159.01
REMARK 500 1 ARG A 5 -32.48 175.77
REMARK 500 1 LYS A 9 -49.07 -145.31
REMARK 500 1 ALA A 11 -125.69 -86.08
REMARK 500 1 HIS A 12 112.22 47.25
REMARK 500 1 VAL A 14 -45.78 -134.75
REMARK 500 1 TYR A 17 -71.10 -84.72
REMARK 500 1 PRO A 19 -90.43 -74.96
REMARK 500 1 THR A 20 -26.23 173.61
REMARK 500 1 VAL A 21 -171.38 -50.55
REMARK 500 1 LEU A 22 -79.09 98.65
REMARK 500 1 ILE A 24 -44.45 -131.44
REMARK 500 1 ARG A 26 17.59 44.49
REMARK 500 2 ARG A 4 36.35 -176.52
REMARK 500 2 ARG A 5 -35.96 -176.60
REMARK 500 2 ARG A 8 25.45 -147.38
REMARK 500 2 LYS A 9 -48.98 -133.07
REMARK 500 2 ALA A 11 -126.51 -86.40
REMARK 500 2 HIS A 12 112.62 47.27
REMARK 500 2 VAL A 14 -45.77 -131.47
REMARK 500 2 TYR A 17 -75.77 -86.65
REMARK 500 2 THR A 20 -50.70 -29.71
REMARK 500 2 VAL A 21 -172.54 -51.43
REMARK 500 2 LEU A 22 -76.47 97.86
REMARK 500 2 ILE A 24 -43.62 -132.36
REMARK 500 2 ARG A 26 17.36 44.73
REMARK 500 3 LEU A 3 -94.83 -137.06
REMARK 500 3 ARG A 4 117.41 174.47
REMARK 500 3 ARG A 5 -26.69 165.02
REMARK 500 3 ALA A 11 -126.22 -86.54
REMARK 500 3 HIS A 12 111.89 46.77
REMARK 500 3 VAL A 14 -45.18 -133.21
REMARK 500 3 TYR A 17 -75.13 -88.73
REMARK 500 3 PRO A 19 -91.19 -75.02
REMARK 500 3 THR A 20 -59.29 37.28
REMARK 500 3 VAL A 21 -172.04 -50.47
REMARK 500 3 LEU A 22 -78.47 98.06
REMARK 500 3 ILE A 24 -44.25 -131.24
REMARK 500 3 ARG A 26 17.65 44.62
REMARK 500 4 ARG A 4 -60.13 -158.62
REMARK 500 4 ARG A 5 -29.23 170.24
REMARK 500 4 LYS A 9 -54.03 -137.50
REMARK 500 4 ALA A 11 -127.84 -84.91
REMARK 500 4 HIS A 12 112.20 47.61
REMARK 500 4 VAL A 14 -45.68 -130.97
REMARK 500 4 TYR A 17 -75.87 -86.48
REMARK 500 4 THR A 20 80.19 -41.02
REMARK 500 4 VAL A 21 -172.37 -50.01
REMARK 500 4 LEU A 22 -77.64 96.71
REMARK 500 4 ILE A 24 -44.69 -130.48
REMARK 500
REMARK 500 THIS ENTRY HAS 449 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1FRY A 1 29 UNP P49928 SC51_SHEEP 132 160
SEQRES 1 A 29 ARG GLY LEU ARG ARG LEU GLY ARG LYS ILE ALA HIS GLY
SEQRES 2 A 29 VAL LYS LYS TYR GLY PRO THR VAL LEU ARG ILE ILE ARG
SEQRES 3 A 29 ILE ALA GLY
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