Header list of 1xn6.pdb file
Complete list - r 2 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 04-OCT-04 1XN6 TITLE SOLUTION STRUCTURE OF NORTHEAST STRUCTURAL GENOMICS TARGET PROTEIN TITLE 2 BCR68 ENCODED IN GENE Q816V6 OF B. CEREUS COMPND MOL_ID: 1; COMPND 2 MOLECULE: HYPOTHETICAL PROTEIN BC4709; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; SOURCE 3 ORGANISM_TAXID: 1396; SOURCE 4 ATCC: 14579; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET21 KEYWDS STRUCTURAL GENOMICS, PROTEIN STRUCTURE INITIATIVE, PSI, NESG TARGET KEYWDS 2 PROTEIN BCR68, ALPHA + BETA, GFT NMR, NORTHEAST STRUCTURAL GENOMICS KEYWDS 3 CONSORTIUM, NESG, UNKNOWN FUNCTION EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR G.LIU,T.ACTON,D.PARISH,L.MA,D.XU,R.XIAO,G.T.MONTELIONE,T.SZYPERSKI, AUTHOR 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) REVDAT 4 02-MAR-22 1XN6 1 REMARK REVDAT 3 24-FEB-09 1XN6 1 VERSN REVDAT 2 25-JAN-05 1XN6 1 AUTHOR KEYWDS REVDAT 1 14-DEC-04 1XN6 0 JRNL AUTH G.LIU,Y.SHEN,H.S.ATREYA,D.PARISH,Y.SHAO,D.K.SUKUMARAN, JRNL AUTH 2 R.XIAO,A.YEE,A.LEMAK,A.BHATTACHARYA,T.A.ACTON, JRNL AUTH 3 C.H.ARROWSMITH,G.T.MONTELIONE,T.SZYPERSKI JRNL TITL NMR DATA COLLECTION AND ANALYSIS PROTOCOL FOR JRNL TITL 2 HIGH-THROUGHPUT PROTEIN STRUCTURE DETERMINATION. JRNL REF PROC.NATL.ACAD.SCI.USA V. 102 10487 2005 JRNL REFN ISSN 0027-8424 JRNL PMID 16027363 JRNL DOI 10.1073/PNAS.0504338102 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NMRPIPE 2.3, DYANA 1.5 REMARK 3 AUTHORS : DELAGLIO, F. (NMRPIPE), GUENTERT, P. (DYANA) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1XN6 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-OCT-04. REMARK 100 THE DEPOSITION ID IS D_1000030540. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 6.5 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 5% D2O, 0.02% NAN3, 10MM DTT, REMARK 210 5MM CACL2, 100MM NACL, 20MM MES, REMARK 210 PH 6.5 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 HCCH; REMARK 210 GFT (4,3)D HABCAB(CO)NHN; 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 : XEASY 1.3.1.3, DYANA 1.5, REMARK 210 AUTOASSIGN 1.13.2, AUTOSTRUCTURE REMARK 210 2.0.0, CYANA 1.0.5 REMARK 210 METHOD USED : TORSION ANGLE SPACE 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 : 1 REMARK 210 REMARK 210 REMARK: BY GFT NMR 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 O ILE A 121 H MET A 125 1.52 REMARK 500 O SER A 126 H VAL A 130 1.58 REMARK 500 O TRP A 129 H VAL A 133 1.59 REMARK 500 O ILE A 33 H TRP A 36 1.59 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 6 175.90 56.23 REMARK 500 1 ILE A 10 97.47 -40.80 REMARK 500 1 SER A 28 31.78 -169.88 REMARK 500 1 TRP A 36 59.87 -173.24 REMARK 500 1 PHE A 37 -72.99 179.56 REMARK 500 1 MET A 38 158.74 172.59 REMARK 500 1 ASP A 41 72.05 -107.63 REMARK 500 1 ASP A 67 77.74 -157.10 REMARK 500 1 ASN A 70 -73.89 167.77 REMARK 500 1 HIS A 71 -174.65 177.46 REMARK 500 1 ASP A 79 -61.42 -167.88 REMARK 500 1 LYS A 105 -70.62 -121.00 REMARK 500 1 ASP A 108 -45.33 170.23 REMARK 500 1 LYS A 113 -71.26 67.10 REMARK 500 1 ASN A 115 83.59 53.77 REMARK 500 1 GLU A 135 -76.67 -141.54 REMARK 500 2 GLU A 2 56.86 178.74 REMARK 500 2 GLN A 3 165.59 57.92 REMARK 500 2 THR A 6 -174.37 46.67 REMARK 500 2 ASN A 8 154.02 -42.13 REMARK 500 2 ILE A 10 85.57 -60.24 REMARK 500 2 SER A 28 36.78 -172.46 REMARK 500 2 TRP A 36 65.95 -171.84 REMARK 500 2 PHE A 37 -65.36 178.04 REMARK 500 2 MET A 38 158.99 163.16 REMARK 500 2 PHE A 42 141.57 -37.50 REMARK 500 2 HIS A 48 67.08 -106.93 REMARK 500 2 ASP A 67 75.05 -160.58 REMARK 500 2 ASN A 70 -74.74 167.58 REMARK 500 2 HIS A 71 -164.45 -177.84 REMARK 500 2 THR A 78 32.87 38.78 REMARK 500 2 ASP A 79 -69.49 -158.31 REMARK 500 2 TRP A 104 -178.25 -53.46 REMARK 500 2 LYS A 105 -49.36 -133.69 REMARK 500 2 ASP A 108 -35.47 163.95 REMARK 500 2 ALA A 114 -55.94 175.67 REMARK 500 2 ASN A 115 -174.01 70.89 REMARK 500 2 ALA A 116 148.55 69.38 REMARK 500 2 GLU A 135 -74.12 -141.89 REMARK 500 3 GLN A 4 152.07 -39.49 REMARK 500 3 THR A 6 173.37 55.14 REMARK 500 3 ILE A 10 89.04 -57.69 REMARK 500 3 SER A 28 35.49 -169.04 REMARK 500 3 TRP A 36 64.08 -168.83 REMARK 500 3 PHE A 37 -67.38 -179.49 REMARK 500 3 MET A 38 166.33 165.14 REMARK 500 3 ASP A 41 75.48 -115.59 REMARK 500 3 PHE A 42 154.93 -43.28 REMARK 500 3 LEU A 44 69.42 -103.98 REMARK 500 3 ASN A 70 -72.88 167.62 REMARK 500 REMARK 500 THIS ENTRY HAS 401 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: BCR68 RELATED DB: TARGETDB DBREF 1XN6 A 1 143 UNP Q816V6 Q816V6_BACCR 1 143 SEQRES 1 A 143 MET GLU GLN GLN ASN THR LEU ASN ASP ILE LYS GLN THR SEQRES 2 A 143 ILE VAL PHE ASN ALA SER ILE GLN LYS VAL TRP SER VAL SEQRES 3 A 143 VAL SER THR ALA GLU GLY ILE ALA SER TRP PHE MET PRO SEQRES 4 A 143 ASN ASP PHE VAL LEU GLU VAL GLY HIS GLU PHE HIS VAL SEQRES 5 A 143 GLN SER PRO PHE GLY PRO SER PRO CYS LYS VAL LEU GLU SEQRES 6 A 143 ILE ASP GLU PRO ASN HIS LEU SER PHE SER TRP ASP THR SEQRES 7 A 143 ASP GLY TRP VAL VAL SER PHE ASP LEU LYS ASP LEU GLY SEQRES 8 A 143 ASP ASN LYS THR GLU PHE THR LEU ILE HIS GLY GLY TRP SEQRES 9 A 143 LYS HIS PRO ASP GLU ILE LEU PRO LYS ALA ASN ALA LYS SEQRES 10 A 143 SER SER ILE ILE ARG ASP ARG MET SER GLY GLY TRP VAL SEQRES 11 A 143 ALA ILE VAL ASN GLU LYS LEU LYS LYS VAL VAL GLU GLY HELIX 1 1 SER A 19 VAL A 26 1 8 HELIX 2 2 ALA A 30 SER A 35 1 6 HELIX 3 3 LYS A 117 ASN A 134 1 18 HELIX 4 4 GLU A 135 GLY A 143 1 9 SHEET 1 A 6 ILE A 10 PHE A 16 0 SHEET 2 A 6 LYS A 94 GLY A 102 -1 O PHE A 97 N ILE A 14 SHEET 3 A 6 TRP A 81 GLY A 91 -1 N SER A 84 O ILE A 100 SHEET 4 A 6 HIS A 71 TRP A 76 -1 N TRP A 76 O TRP A 81 SHEET 5 A 6 CYS A 61 ASP A 67 -1 N LYS A 62 O SER A 75 SHEET 6 A 6 GLU A 49 PHE A 50 -1 N PHE A 50 O CYS A 61 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 2 2 Bytes