Header list of 2hg6.pdb file
Complete list - r 9 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 26-JUN-06 2HG6 TITLE SOLUTION NMR STRUCTURE OF PROTEIN PA1123 FROM PSEUDOMONAS AERUGINOSA. TITLE 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET PAT4; ONTARIO CENTRE TITLE 3 FOR STRUCTURAL PROTEOMICS TARGET PA1123. COMPND MOL_ID: 1; COMPND 2 MOLECULE: HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; SOURCE 3 ORGANISM_TAXID: 287; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 5 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) KEYWDS HYPOTHETICAL PROTEIN PSEUDOMONAS AERUGINOSA, STRUCTURAL GENOMICS, KEYWDS 2 PSI-2, PROTEIN STRUCTURE INITIATIVE, NORTHEAST STRUCTURAL GENOMICS KEYWDS 3 CONSORTIUM, NESG, UNKNOWN FUNCTION EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR A.LEMAK,S.SRISAILAM,A.YEE,J.A.LUKIN,V.Y.OREKHOV,C.H.ARROWSMITH, AUTHOR 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) REVDAT 3 09-MAR-22 2HG6 1 REMARK SEQADV REVDAT 2 24-FEB-09 2HG6 1 VERSN REVDAT 1 25-JUL-06 2HG6 0 JRNL AUTH A.LEMAK,S.SRISAILAM,A.YEE,J.A.LUKIN,V.Y.OREKHOV, JRNL AUTH 2 C.H.ARROWSMITH JRNL TITL SOLUTION STRUCTURE OF A HYPOTHETICAL PROTEIN FROM JRNL TITL 2 PSEUDOMONAS AERUGINOSA (NORTHEAST STRUCTURAL GENOMICS JRNL TITL 3 CONSORTIUM TARGET: PAT4; ONTARIO CENTRE FOR STRUCTURAL JRNL TITL 4 PROTEOMICS TARGET: PA1123) JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NMRPIPE 2.3, CNS 1.1 REMARK 3 AUTHORS : DELAGLIO, F. ETAL (NMRPIPE), BRUNGER, A.T. ETAL REMARK 3 (CNS) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: 1887 NOE DISTANCE CONSTRAINTS REMARK 3 22 HYDROGEN BOND CONSTRAINTS REMARK 3 122 ANGLE RESTRAINTS REMARK 4 REMARK 4 2HG6 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-JUN-06. REMARK 100 THE DEPOSITION ID IS D_1000038310. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 300 REMARK 210 PH : 6.5 REMARK 210 IONIC STRENGTH : 400 MM NACL, 10 MM PHOSPHATE REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 1MM PROTEIN, U-15N,13C; 10 MM REMARK 210 PHOSPHATE BUFFER;400MM NACL;10MM REMARK 210 DTT; 0.01% NAN3; 1MM BENZAMIDINE; REMARK 210 1X PROTEASE; INHIBITOR COCKTAIL; REMARK 210 95% H2O+5% D2O; PHOSPHATE REMARK 210 BUFFER;400MM NACL;10MM DTT; 0.01% REMARK 210 NAN3; 1MM BENZAMIDINE; 1X REMARK 210 PROTEASE INHIBITOR COCKTAIL; 100% REMARK 210 D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D N15/13C TIME SHARED NOESY; REMARK 210 3D_13C-SEPARATED_NOESY; 4D_13C- REMARK 210 SEPARATED_NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : INOVA; AVANCE REMARK 210 SPECTROMETER MANUFACTURER : VARIAN; BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : SPARKY 3.106, CYANA 2.1 REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 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 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 MODELS 1-20 REMARK 465 RES C SSSEQI REMARK 465 MET A -21 REMARK 465 GLY A -20 REMARK 465 SER A -19 REMARK 465 SER A -18 REMARK 465 HIS A -17 REMARK 465 HIS A -16 REMARK 465 HIS A -15 REMARK 465 HIS A -14 REMARK 465 HIS A -13 REMARK 465 HIS A -12 REMARK 465 SER A -11 REMARK 465 SER A -10 REMARK 465 GLY A -9 REMARK 465 ARG A -8 REMARK 465 GLU A -7 REMARK 465 ASN A -6 REMARK 465 LEU A -5 REMARK 465 TYR A -4 REMARK 465 PHE A -3 REMARK 465 GLN A -2 REMARK 465 GLY A -1 REMARK 465 HIS A 0 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 58 -168.22 -122.63 REMARK 500 1 ASN A 82 62.47 64.82 REMARK 500 1 ARG A 92 -70.38 -100.58 REMARK 500 2 ASN A 76 -34.15 71.96 REMARK 500 2 ILE A 77 46.48 -80.50 REMARK 500 3 ASP A 40 -41.55 -172.30 REMARK 500 3 ASN A 76 -11.08 74.39 REMARK 500 3 ARG A 93 128.22 -175.64 REMARK 500 5 ASP A 95 -71.90 -61.57 REMARK 500 6 ARG A 58 -78.10 -168.62 REMARK 500 6 ASP A 59 -66.14 -161.03 REMARK 500 6 ASP A 95 -58.46 -144.71 REMARK 500 6 ARG A 103 57.15 -90.64 REMARK 500 7 SER A 5 -169.18 -75.44 REMARK 500 7 ASP A 59 -70.77 -56.51 REMARK 500 7 ILE A 77 54.01 -112.99 REMARK 500 7 ASN A 82 63.81 67.12 REMARK 500 7 GLU A 98 125.31 -173.91 REMARK 500 8 ASN A 76 -30.19 75.95 REMARK 500 8 ASN A 82 86.57 64.73 REMARK 500 8 GLN A 104 146.67 66.59 REMARK 500 9 SER A 5 -169.73 -77.17 REMARK 500 10 SER A 5 -169.90 -75.59 REMARK 500 10 ARG A 58 108.49 -161.25 REMARK 500 10 ASP A 59 -92.80 55.93 REMARK 500 10 ILE A 77 55.21 -117.07 REMARK 500 10 ASN A 82 83.87 62.84 REMARK 500 11 ASN A 82 72.08 65.26 REMARK 500 12 SER A 5 -168.42 -69.75 REMARK 500 12 ARG A 58 -77.28 -166.39 REMARK 500 12 ASP A 59 -87.11 -135.97 REMARK 500 12 ASN A 76 35.13 -79.75 REMARK 500 12 ILE A 77 53.15 -93.81 REMARK 500 12 ASN A 82 85.49 64.13 REMARK 500 12 ARG A 93 115.06 -166.86 REMARK 500 13 ARG A 58 -75.37 -146.11 REMARK 500 13 ASP A 59 -53.81 163.16 REMARK 500 14 SER A 5 -168.36 -78.97 REMARK 500 14 ASN A 82 34.82 77.41 REMARK 500 15 ARG A 58 -151.58 -164.86 REMARK 500 15 ILE A 77 40.17 -105.15 REMARK 500 15 ASN A 82 73.66 61.16 REMARK 500 15 GLN A 104 97.35 -69.57 REMARK 500 16 ASP A 59 -102.61 51.82 REMARK 500 16 ASN A 82 85.24 63.83 REMARK 500 17 ARG A 58 -73.34 -113.38 REMARK 500 17 ASP A 59 -64.39 -170.13 REMARK 500 17 ASN A 82 76.97 70.98 REMARK 500 18 SER A 5 -172.11 -65.41 REMARK 500 18 ARG A 58 -154.14 -149.03 REMARK 500 REMARK 500 THIS ENTRY HAS 58 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: PAT4 RELATED DB: TARGETDB DBREF 2HG6 A 1 106 UNP Q9I4L2 Q9I4L2_PSEAE 1 106 SEQADV 2HG6 MET A -21 UNP Q9I4L2 CLONING ARTIFACT SEQADV 2HG6 GLY A -20 UNP Q9I4L2 CLONING ARTIFACT SEQADV 2HG6 SER A -19 UNP Q9I4L2 CLONING ARTIFACT SEQADV 2HG6 SER A -18 UNP Q9I4L2 CLONING ARTIFACT SEQADV 2HG6 HIS A -17 UNP Q9I4L2 EXPRESSION TAG SEQADV 2HG6 HIS A -16 UNP Q9I4L2 EXPRESSION TAG SEQADV 2HG6 HIS A -15 UNP Q9I4L2 EXPRESSION TAG SEQADV 2HG6 HIS A -14 UNP Q9I4L2 EXPRESSION TAG SEQADV 2HG6 HIS A -13 UNP Q9I4L2 EXPRESSION TAG SEQADV 2HG6 HIS A -12 UNP Q9I4L2 EXPRESSION TAG SEQADV 2HG6 SER A -11 UNP Q9I4L2 CLONING ARTIFACT SEQADV 2HG6 SER A -10 UNP Q9I4L2 CLONING ARTIFACT SEQADV 2HG6 GLY A -9 UNP Q9I4L2 CLONING ARTIFACT SEQADV 2HG6 ARG A -8 UNP Q9I4L2 CLONING ARTIFACT SEQADV 2HG6 GLU A -7 UNP Q9I4L2 CLONING ARTIFACT SEQADV 2HG6 ASN A -6 UNP Q9I4L2 CLONING ARTIFACT SEQADV 2HG6 LEU A -5 UNP Q9I4L2 CLONING ARTIFACT SEQADV 2HG6 TYR A -4 UNP Q9I4L2 CLONING ARTIFACT SEQADV 2HG6 PHE A -3 UNP Q9I4L2 CLONING ARTIFACT SEQADV 2HG6 GLN A -2 UNP Q9I4L2 CLONING ARTIFACT SEQADV 2HG6 GLY A -1 UNP Q9I4L2 CLONING ARTIFACT SEQADV 2HG6 HIS A 0 UNP Q9I4L2 CLONING ARTIFACT SEQRES 1 A 128 MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY SEQRES 2 A 128 ARG GLU ASN LEU TYR PHE GLN GLY HIS MET SER ILE THR SEQRES 3 A 128 SER THR ASP ILE CYS GLN ALA ALA ASP ALA LEU LYS GLY SEQRES 4 A 128 PHE VAL GLY PHE ASN ARG LYS THR GLY ARG TYR ILE VAL SEQRES 5 A 128 ARG PHE SER GLU ASP SER PHE GLY MET ASP VAL ALA ASP SEQRES 6 A 128 ASP SER ILE THR PRO THR SER GLU PHE VAL TRP SER SER SEQRES 7 A 128 VAL ARG ASP ASP VAL MET ARG LEU GLY ARG GLU GLN LEU SEQRES 8 A 128 GLN ILE LEU LEU GLU GLN ASN ILE ASN GLU ARG LEU ASN SEQRES 9 A 128 ILE GLY GLU PRO LEU LEU VAL TYR LEU ARG ARG GLN ASP SEQRES 10 A 128 LEU PRO GLU ILE THR ALA GLN ARG GLN LEU ARG HELIX 1 1 SER A 5 ALA A 14 5 10 HELIX 2 2 SER A 33 PHE A 37 5 5 HELIX 3 3 ALA A 42 ILE A 46 5 5 HELIX 4 4 THR A 49 VAL A 53 1 5 HELIX 5 5 GLU A 67 ASN A 76 1 10 HELIX 6 6 ILE A 77 ASN A 82 1 6 HELIX 7 7 GLY A 84 LEU A 91 1 8 SHEET 1 A 3 ARG A 27 ARG A 31 0 SHEET 2 A 3 PHE A 18 ASN A 22 -1 N GLY A 20 O ILE A 29 SHEET 3 A 3 THR A 47 PRO A 48 -1 O THR A 47 N VAL A 19 SHEET 1 B 3 TRP A 54 SER A 56 0 SHEET 2 B 3 VAL A 61 LEU A 64 -1 O ARG A 63 N SER A 55 SHEET 3 B 3 THR A 100 GLN A 102 -1 O ALA A 101 N MET A 62 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 9 2 Bytes