Header list of 1pav.pdb file
Complete list - 23 20 Bytes
HEADER STRUCTURAL GENOMICS 14-MAY-03 1PAV TITLE SOLUTION NMR STRUCTURE OF HYPOTHETICAL PROTEIN TA1414 OF THERMOPLASMA TITLE 2 ACIDOPHILUM COMPND MOL_ID: 1; COMPND 2 MOLECULE: HYPOTHETICAL PROTEIN TA1170/TA1414; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMOPLASMA ACIDOPHILUM; SOURCE 3 ORGANISM_TAXID: 2303; SOURCE 4 GENE: TA1170 AND TA1414; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET15B KEYWDS STRUCTURAL GENOMICS, THERMOPLASMA ACIDOPHILUM, FAST NMR, KEYWDS 2 SEMIAUTOMATED ANALYSIS EXPDTA SOLUTION NMR NUMMDL 10 AUTHOR D.MONLEON,A.YEE,C.S.LIU,C.ARROWSMITH,B.CELDA REVDAT 5 23-FEB-22 1PAV 1 REMARK REVDAT 4 21-APR-09 1PAV 1 REMARK REVDAT 3 24-FEB-09 1PAV 1 VERSN REVDAT 2 30-MAR-04 1PAV 1 JRNL REVDAT 1 27-MAY-03 1PAV 0 JRNL AUTH D.MONLEON,A.YEE,C.S.LIU,C.ARROWSMITH,B.CELDA JRNL TITL SOLUTION STRUCTURE OF HYPOTHETICAL PROTEIN TA1414 FROM JRNL TITL 2 THERMOPLASMA ACIDOPHILUM. JRNL REF J.BIOMOL.NMR V. 28 81 2004 JRNL REFN ISSN 0925-2738 JRNL PMID 14739641 JRNL DOI 10.1023/B:JNMR.0000012862.33577.74 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DYANA 1.5, DYANA 1.5 REMARK 3 AUTHORS : GUENTERT, P. ET AL. (DYANA), GUENTERT, P. ET AL. REMARK 3 (DYANA) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1PAV COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-MAY-03. REMARK 100 THE DEPOSITION ID IS D_1000019205. 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 : 2MM TA1414 U-15N,13C, 50MM REMARK 210 PHOSPHATE BUFFER, PH 6.5 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPARATED_NOESY; 3D_15N REMARK 210 -SEPARATED_NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 3.1, SPARKY 3.9 REMARK 210 METHOD USED : INITIAL MANUAL ASSIGNMENT OF REMARK 210 UNAMBIGUOUS NOES. FURTHER REMARK 210 ASSIGNMENT OF SPECTRA BY NOAH REMARK 210 ROUTINE AT DYANA. REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH ACCEPTABLE REMARK 210 COVALENT GEOMETRY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: STRUCTURAL GENOMICS SAMPLE 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 TYR A 15 CA PRO A 17 0.36 REMARK 500 C TYR A 15 HA PRO A 17 0.47 REMARK 500 O ASP A 2 H LYS A 4 0.58 REMARK 500 HE2 MET A 1 HG3 PRO A 5 0.58 REMARK 500 HB2 ALA A 11 HB3 PRO A 19 0.58 REMARK 500 C SER A 14 H GLY A 18 0.67 REMARK 500 HG23 ILE A 9 HG23 VAL A 38 0.72 REMARK 500 H GLU A 59 O LYS A 75 0.75 REMARK 500 H SER A 40 O TYR A 70 0.76 REMARK 500 CD PRO A 17 H THR A 45 0.83 REMARK 500 SD MET A 1 HG22 VAL A 61 0.87 REMARK 500 N TYR A 15 H GLY A 18 0.89 REMARK 500 HA LEU A 20 CE2 TRP A 52 0.91 REMARK 500 O SER A 14 CA GLY A 18 0.92 REMARK 500 HB3 ASP A 48 HE1 TRP A 52 0.94 REMARK 500 CB PRO A 5 HB VAL A 35 0.97 REMARK 500 O SER A 14 N GLY A 18 0.97 REMARK 500 HB3 TYR A 27 HB3 SER A 56 0.98 REMARK 500 H ALA A 11 O TYR A 39 1.00 REMARK 500 SG CYS A 16 HD13 LEU A 20 1.00 REMARK 500 HB3 PRO A 5 CB VAL A 35 1.01 REMARK 500 HG21 THR A 45 CE2 TYR A 70 1.02 REMARK 500 HB3 PRO A 5 HB VAL A 35 1.02 REMARK 500 CD PRO A 17 N THR A 45 1.03 REMARK 500 HE21 GLN A 58 HD3 LYS A 76 1.04 REMARK 500 O SER A 40 H TYR A 70 1.05 REMARK 500 HB3 SER A 40 HD2 TYR A 70 1.07 REMARK 500 N PRO A 17 N THR A 45 1.07 REMARK 500 H GLY A 33 O LYS A 76 1.08 REMARK 500 C TYR A 15 CA PRO A 17 1.09 REMARK 500 HD3 PRO A 17 N THR A 45 1.13 REMARK 500 H VAL A 3 HG13 VAL A 61 1.13 REMARK 500 HG23 ILE A 9 CG2 VAL A 38 1.14 REMARK 500 HG21 VAL A 61 C VAL A 73 1.14 REMARK 500 O THR A 45 HB2 ALA A 49 1.14 REMARK 500 C SER A 14 N GLY A 18 1.14 REMARK 500 O PRO A 17 H LEU A 20 1.16 REMARK 500 O THR A 45 H ALA A 49 1.18 REMARK 500 HE2 MET A 1 CG PRO A 5 1.18 REMARK 500 HD23 LEU A 23 HG23 ILE A 72 1.19 REMARK 500 HE22 GLN A 58 NZ LYS A 76 1.20 REMARK 500 HG21 THR A 45 HE2 TYR A 70 1.21 REMARK 500 O ILE A 9 HA VAL A 38 1.21 REMARK 500 O TYR A 15 C PRO A 17 1.22 REMARK 500 HB3 CYS A 16 CB LEU A 20 1.22 REMARK 500 O SER A 14 HA2 GLY A 18 1.23 REMARK 500 HG23 ILE A 36 HE3 LYS A 76 1.25 REMARK 500 O GLY A 57 H VAL A 77 1.25 REMARK 500 CG2 THR A 45 HE2 TYR A 70 1.25 REMARK 500 HG21 THR A 45 CD2 TYR A 70 1.26 REMARK 500 REMARK 500 THIS ENTRY HAS 2028 CLOSE CONTACTS 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 VAL A 3 -15.47 27.33 REMARK 500 1 TYR A 15 -151.43 57.85 REMARK 500 1 CYS A 16 -20.86 32.38 REMARK 500 1 ALA A 30 -155.64 -87.14 REMARK 500 1 THR A 41 -33.90 -136.36 REMARK 500 1 ALA A 43 23.70 83.31 REMARK 500 1 VAL A 63 103.69 -163.67 REMARK 500 1 ARG A 66 72.52 -109.93 REMARK 500 1 LYS A 76 119.09 -39.11 REMARK 500 2 VAL A 3 -13.20 29.78 REMARK 500 2 TYR A 15 -151.48 57.88 REMARK 500 2 CYS A 16 -20.25 34.33 REMARK 500 2 PRO A 17 -159.84 -75.01 REMARK 500 2 ALA A 30 -155.63 -85.55 REMARK 500 2 THR A 41 -30.25 -134.69 REMARK 500 2 TRP A 52 -71.69 -47.04 REMARK 500 2 GLN A 54 -38.65 -33.36 REMARK 500 2 VAL A 63 106.13 -163.39 REMARK 500 2 ARG A 66 72.37 -109.92 REMARK 500 2 TYR A 69 119.82 -161.41 REMARK 500 3 ASP A 2 -0.07 32.88 REMARK 500 3 VAL A 3 -15.09 29.09 REMARK 500 3 TYR A 15 -151.33 57.83 REMARK 500 3 CYS A 16 -20.35 37.00 REMARK 500 3 ALA A 30 -155.70 -87.46 REMARK 500 3 THR A 41 -30.80 -135.28 REMARK 500 3 VAL A 63 104.28 -163.34 REMARK 500 3 ARG A 66 72.28 -109.90 REMARK 500 3 TYR A 69 119.65 -162.46 REMARK 500 4 VAL A 3 -15.31 30.21 REMARK 500 4 TYR A 15 -151.65 57.75 REMARK 500 4 CYS A 16 -17.99 29.23 REMARK 500 4 PRO A 17 -148.85 -74.97 REMARK 500 4 ALA A 30 -155.68 -85.89 REMARK 500 4 THR A 41 -32.03 -134.50 REMARK 500 4 GLN A 54 -38.57 -33.20 REMARK 500 4 ARG A 66 72.36 -109.92 REMARK 500 4 TYR A 69 119.82 -160.58 REMARK 500 5 VAL A 3 -19.99 26.51 REMARK 500 5 TYR A 15 -151.55 57.65 REMARK 500 5 CYS A 16 -18.24 33.72 REMARK 500 5 PRO A 17 -157.51 -75.00 REMARK 500 5 LEU A 20 -29.24 -39.67 REMARK 500 5 ALA A 30 -155.54 -90.33 REMARK 500 5 THR A 41 -32.94 -134.61 REMARK 500 5 VAL A 63 106.10 -163.71 REMARK 500 5 ARG A 66 72.44 -109.76 REMARK 500 5 TYR A 69 119.82 -162.33 REMARK 500 5 VAL A 77 19.73 -142.80 REMARK 500 6 ASP A 2 1.86 28.65 REMARK 500 REMARK 500 THIS ENTRY HAS 97 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 5797 RELATED DB: BMRB REMARK 900 HYPOTHETICAL PROTEIN TA1414 FROM THERMOPLASMA ACIDOPHILUM DBREF 1PAV A 1 78 UNP Q9HI35 Y1170_THEAC 1 78 SEQRES 1 A 78 MET ASP VAL LYS PRO ASP ARG VAL ILE ASP ALA ARG GLY SEQRES 2 A 78 SER TYR CYS PRO GLY PRO LEU MET GLU LEU ILE LYS ALA SEQRES 3 A 78 TYR LYS GLN ALA LYS VAL GLY GLU VAL ILE SER VAL TYR SEQRES 4 A 78 SER THR ASP ALA GLY THR LYS LYS ASP ALA PRO ALA TRP SEQRES 5 A 78 ILE GLN LYS SER GLY GLN GLU LEU VAL GLY VAL PHE ASP SEQRES 6 A 78 ARG ASN GLY TYR TYR GLU ILE VAL MET LYS LYS VAL LYS HELIX 1 1 PRO A 19 LYS A 28 1 10 HELIX 2 2 GLY A 44 GLY A 57 1 14 SHEET 1 A 3 ILE A 36 SER A 37 0 SHEET 2 A 3 VAL A 73 LYS A 76 -1 O MET A 74 N ILE A 36 SHEET 3 A 3 GLN A 58 LEU A 60 -1 N GLU A 59 O LYS A 75 CISPEP 1 CYS A 16 PRO A 17 1 -0.03 CISPEP 2 CYS A 16 PRO A 17 2 0.07 CISPEP 3 CYS A 16 PRO A 17 3 0.03 CISPEP 4 CYS A 16 PRO A 17 4 -0.03 CISPEP 5 CYS A 16 PRO A 17 5 -0.08 CISPEP 6 CYS A 16 PRO A 17 6 -0.06 CISPEP 7 CYS A 16 PRO A 17 7 0.02 CISPEP 8 CYS A 16 PRO A 17 8 0.06 CISPEP 9 CYS A 16 PRO A 17 9 -0.02 CISPEP 10 CYS A 16 PRO A 17 10 -0.06 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 - 23 20 Bytes