Header list of 1ywy.pdb file
Complete list - r 25 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 18-FEB-05 1YWY
TITLE SOLUTION STRUCTURE OF PSEUDOMONAS AERUGINOSA PROTEIN PA2021. THE
TITLE 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET PAT85.
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: HYPOTHETICAL PROTEIN PA2021;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA;
SOURCE 3 ORGANISM_TAXID: 208964;
SOURCE 4 STRAIN: PAO1;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS PAT85, NESG, GFT-NMR, STRUCTURAL GENOMICS, PSI, PROTEIN STRUCTURE
KEYWDS 2 INITIATIVE, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM, UNKNOWN
KEYWDS 3 FUNCTION
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR Y.C.LIN,G.LIU,Y.SHEN,A.YEE,C.H.ARROWSMITH,T.SZYPERSKI,NORTHEAST
AUTHOR 2 STRUCTURAL GENOMICS CONSORTIUM (NESG)
REVDAT 5 13-JUL-11 1YWY 1 VERSN
REVDAT 4 24-FEB-09 1YWY 1 VERSN
REVDAT 3 18-APR-06 1YWY 1 AUTHOR
REVDAT 2 13-SEP-05 1YWY 1 JRNL
REVDAT 1 12-APR-05 1YWY 0
JRNL AUTH Y.C.LIN,G.LIU,Y.SHEN,A.YEE,C.H.ARROWSMITH,T.SZYPERSKI
JRNL TITL SOLUTION STRUCTURE OF PSEUDOMONAS AERUGINOSA PROTEIN PA2021.
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DYANA 1.5
REMARK 3 AUTHORS : GUENTERT,P.
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1YWY COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-MAR-05.
REMARK 100 THE RCSB ID CODE IS RCSB032016.
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 : GFT (4,3)D HNNCABCA; GFT (4,3)D
REMARK 210 CABCA(CO)NHN; GFT (4,3)D
REMARK 210 HABCAB(CO)NHN; GFT (4,3)D HCCH;
REMARK 210 SIMULTANEOUS HETERONUCLEAR
REMARK 210 RESOLVED [1H,1H]-NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 750 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NMRPIPE 2.3, XEASY 1.3.1.3,
REMARK 210 DYANA 1.5
REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED
REMARK 210 ANNEALING TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 20
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 H ASP A 55 O LEU A 60 1.55
REMARK 500 O ARG A 89 HE ARG A 90 1.57
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 GLU A 39 37.82 37.48
REMARK 500 1 SER A 41 124.15 -39.46
REMARK 500 1 ARG A 42 48.15 -155.60
REMARK 500 1 ARG A 44 123.67 175.77
REMARK 500 1 ASP A 66 -4.67 81.99
REMARK 500 1 LEU A 92 105.39 -41.39
REMARK 500 1 ALA A 94 -62.09 -142.08
REMARK 500 2 ILE A 38 86.30 -162.20
REMARK 500 2 GLU A 39 53.66 35.90
REMARK 500 2 SER A 41 89.58 36.39
REMARK 500 2 ARG A 42 49.44 -142.64
REMARK 500 2 ARG A 44 121.27 -178.53
REMARK 500 2 ARG A 90 -68.86 179.44
REMARK 500 2 HIS A 91 -48.40 -157.36
REMARK 500 2 LEU A 92 -69.27 71.26
REMARK 500 2 MET A 93 -48.11 -172.52
REMARK 500 3 SER A 41 89.79 35.81
REMARK 500 3 ARG A 44 131.91 165.56
REMARK 500 3 ARG A 90 -64.44 171.44
REMARK 500 3 MET A 93 119.22 179.12
REMARK 500 4 SER A 41 143.33 -39.44
REMARK 500 4 ARG A 42 44.88 162.93
REMARK 500 4 ARG A 44 132.20 171.87
REMARK 500 4 ASP A 66 18.82 81.58
REMARK 500 4 ARG A 90 -60.40 179.85
REMARK 500 4 LEU A 92 -70.43 -73.70
REMARK 500 5 GLU A 39 31.29 37.81
REMARK 500 5 SER A 41 125.56 -39.29
REMARK 500 5 ARG A 42 48.36 -166.21
REMARK 500 5 ARG A 44 129.56 175.00
REMARK 500 5 ARG A 90 -62.03 70.27
REMARK 500 5 ALA A 94 176.29 57.52
REMARK 500 6 HIS A 43 -176.02 -59.20
REMARK 500 6 ARG A 44 124.75 -172.26
REMARK 500 6 ASP A 66 73.98 61.17
REMARK 500 6 ARG A 90 -168.02 52.57
REMARK 500 6 MET A 93 148.73 59.56
REMARK 500 6 ASP A 95 -52.50 -144.29
REMARK 500 7 GLU A 39 -63.04 68.42
REMARK 500 7 SER A 41 127.02 -37.89
REMARK 500 7 ARG A 42 47.83 -166.38
REMARK 500 7 ARG A 44 123.05 -179.22
REMARK 500 7 ASP A 66 68.90 61.82
REMARK 500 7 ARG A 90 -168.34 51.63
REMARK 500 7 HIS A 91 -66.93 71.19
REMARK 500 7 LEU A 92 -174.35 49.40
REMARK 500 8 GLU A 39 25.78 44.95
REMARK 500 8 SER A 41 135.57 -38.27
REMARK 500 8 ARG A 42 44.54 -176.68
REMARK 500 8 ARG A 44 127.36 177.75
REMARK 500
REMARK 500 THIS ENTRY HAS 138 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: PAT85 RELATED DB: TARGETDB
DBREF 1YWY A 23 96 GB 9948025 AAG05409 1 74
SEQRES 1 A 74 MET SER ILE GLU ILE ASP SER GLU GLN GLY VAL CYS SER
SEQRES 2 A 74 VAL GLU ILE GLU GLY SER ARG HIS ARG ALA PRO VAL ASP
SEQRES 3 A 74 SER LEU ARG ILE GLY THR ASP ALA GLU ALA ARG LEU SER
SEQRES 4 A 74 VAL LEU TYR ILE ASP GLY LYS ARG LEU HIS ILE SER GLU
SEQRES 5 A 74 GLU ASP ALA GLN ARG LEU VAL VAL ALA GLY ALA GLU ASP
SEQRES 6 A 74 GLN ARG ARG HIS LEU MET ALA ASP ASP
HELIX 1 1 SER A 73 ALA A 83 1 11
SHEET 1 A 3 ILE A 25 ASP A 28 0
SHEET 2 A 3 VAL A 33 VAL A 36 -1 O VAL A 33 N ASP A 28
SHEET 3 A 3 ALA A 45 PRO A 46 -1 O ALA A 45 N CYS A 34
SHEET 1 B 3 LEU A 50 ASP A 55 0
SHEET 2 B 3 LEU A 60 ILE A 65 -1 O LEU A 60 N ASP A 55
SHEET 3 B 3 LEU A 70 HIS A 71 -1 O LEU A 70 N LEU A 63
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 25 2 Bytes