Header list of 1hd6.pdb file
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HEADER PHEROMONE 09-NOV-00 1HD6 TITLE PHEROMONE ER-22, NMR COMPND MOL_ID: 1; COMPND 2 MOLECULE: PHEROMONE ER-22; COMPND 3 CHAIN: A SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: EUPLOTES RAIKOVI; SOURCE 3 ORGANISM_TAXID: 5938 KEYWDS PHEROMONE EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR P.LUGINBUHL,A.LIU,O.ZERBE,C.ORTENZI,P.LUPORINI,K.WUTHRICH REVDAT 4 24-FEB-09 1HD6 1 VERSN REVDAT 3 26-FEB-02 1HD6 1 HELIX REVDAT 2 27-NOV-01 1HD6 1 JRNL REVDAT 1 10-DEC-00 1HD6 0 JRNL AUTH A.LIU,P.LUGINBUHL,O.ZERBE,C.ORTENZI,P.LUPORINI, JRNL AUTH 2 K.WUTHRICH JRNL TITL NMR STRUCTURE OF THE PHEROMONE ER-22 FROM EUPLOTES JRNL TITL 2 RAIKOVI JRNL REF J.BIOMOL.NMR V. 19 75 2001 JRNL REFN ISSN 0925-2738 JRNL PMID 11246857 JRNL DOI 10.1023/A:1008332922256 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : OPAL REMARK 3 AUTHORS : LUGINBUHL,GUNTERT,BILLETER,WUTHRICH REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN REMARK 3 THE JRNL CITATION ABOVE. THREE-DIMENSIONAL STRUCTURE IN REMARK 3 AQUEOUS SOLUTION REPRESENTED BY 20 CONFORMERS DETERMINED BY REMARK 3 NUCLEAR MAGNETIC RESONANCE, DISTANCE GEOMETRY AND RESTRAINED REMARK 3 ENERGY REFINEMENT. DATA WERE COLLECTED AT 23 DEGREES CELSIUS REMARK 3 AND AT PH 5.0. THEY CONSIST OF 497 UPPER LIMITS ON DISTANCES REMARK 3 OBTAINED FROM NOE MEASUREMENTS AND 41 ANGLE CONSTRAINTS REMARK 3 OBTAINED FROM NOE MEASUREMENTS AND COUPLING CONSTANT REMARK 3 MEASUREMENTS. THESE INPUT DATA ARE ALSO AVAILABLE FROM THE REMARK 3 PROTEIN DATA BANK. DISTANCE GEOMETRY CALCULATIONS WERE REMARK 3 PERFORMED WITH THE PROGRAM DIANA (P. GUENTERT, W. BRAUN, K. REMARK 3 WUTHRICH, J. MOL. BIOL. (1991) VOL. 217, 517 - 530). FOR THE REMARK 3 RESTRAINED ENERGY MINIMIZATION THE PROGRAM OPAL (P. LUGINBUHL REMARK 3 ET AL., J. BIOMOL. NMR (1996) VOL. 8, 136-146) WAS USED. FOR REMARK 3 THE PRESENT STRUCTURES THE NMR DISTANCE CONSTRAINTS WERE REMARK 3 WEIGHTED SUCH THAT A VIOLATION OF AN UPPER DISTANCE LIMIT OF REMARK 3 0.1 ANGSTROM CORRESPONDS TO AN ENERGY OF KT/2. THE CONSTRAINTS REMARK 3 ON DIHEDRAL ANGLES RESULTING FROM MEASUREMENTS OF VICINAL REMARK 3 COUPLING CONSTANTS WERE WEIGHTED SUCH THAT A VIOLATION OF 2.5 REMARK 3 DEGREES CORRESPONDS TO AN ENERGY OF KT/2. DEPOSITED REMARK 3 COORDINATES ARE THOSE OF CONFORMERS 1 - 20 IN THE PAPER CITED REMARK 3 ON *JRNL* RECORDS ABOVE. NO VIOLATIONS OF DISTANCE CONSTRAINTS REMARK 3 FROM NOES EXCEED 0.10 ANGSTROMS, AND NO VIOLATIONS OF ANGLE REMARK 3 CONSTRAINTS EXCEED 2.5 DEGREES. ATOM NAMES HAVE BEEN ASSIGNED REMARK 3 FOLLOWING THE RECOMMENDATIONS OF THE IUPAC-IUB COMMISSION AS REMARK 3 PUBLISHED IN BIOCHEMISTRY (1970) VOL. 8, 3471 - 3479. THE REMARK 3 INDIVIDUAL NUMBERS OF THE HYDROGEN ATOMS IN METHYL AND REMARK 3 METHYLENE GROUPS ARE INDICATED AS THE FIRST CHARACTER RATHER REMARK 3 THAN THE LAST CHARACTER OF THE ATOM NAMES. THE AVERAGE OF THE REMARK 3 RMSD VALUES IN A PAIRWISE COMPARISON OF THE 20 NMR CONFORMERS REMARK 3 TO THE MEAN STRUCTURE AS DESCRIBED IN THE PAPER CITED ON * REMARK 3 JRNL* RECORDS ABOVE IS 0.47 ANGSTROMS FOR THE BACKBONE ATOMS REMARK 3 OF RESIDUES 1 - 37, AND 0.75 ANGSTROMS FOR ALL HEAVY ATOMS. REMARK 3 EXCLUDING THE CARBOXY-TERMINUS AND THE AMINO-TERMINUS, WHICH REMARK 3 ARE LESS WELL DEFINED BY THE NMR DATA, THE AVERAGE OF THE RMSD REMARK 3 VALUES IN A PAIRWISE COMPARISON TO THE MEAN STRUCTURE FOR REMARK 3 RESIDUES 2 - 32 IS 0.27 ANGSTROMS FOR THE BACKBONE ATOMS. REMARK 4 REMARK 4 1HD6 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 10-NOV-00. REMARK 100 THE PDBE ID CODE IS EBI-5341. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 296 REMARK 210 PH : 5.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2QF-COSY,TOCSY, REMARK 210 2Q-SPECTRUM,E.COSY, REMARK 210 13C-HSQC,NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600; 750 REMARK 210 SPECTROMETER MODEL : AMX600; UNITY+ 750 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER; VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DIANA,OPAL REMARK 210 METHOD USED : DISTANCE GEOMETRY, REMARK 210 RESTRAINED ENERGY REFINEMENT REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST RESIDUAL TARGET REMARK 210 FUNCTION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 17 REMARK 210 REMARK 210 REMARK: REPRESENTATIVE CONFORMER HAS THE SMALLEST RMSD TO REMARK 210 THE MEAN STRUCTURE UPON SUPERPOSITION OF THE BACKBONE REMARK 210 ATOMS N, CA, AND C' OF RESIDUES 2-32. 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 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 1 CYS A 10 CA - CB - SG ANGL. DEV. = 8.0 DEGREES REMARK 500 2 CYS A 10 CA - CB - SG ANGL. DEV. = 9.5 DEGREES REMARK 500 4 CYS A 10 CA - CB - SG ANGL. DEV. = 9.8 DEGREES REMARK 500 6 CYS A 10 CA - CB - SG ANGL. DEV. = 7.8 DEGREES REMARK 500 7 CYS A 10 CA - CB - SG ANGL. DEV. = 7.0 DEGREES REMARK 500 8 CYS A 10 CA - CB - SG ANGL. DEV. = 8.3 DEGREES REMARK 500 9 CYS A 10 CA - CB - SG ANGL. DEV. = 8.6 DEGREES REMARK 500 10 CYS A 10 CA - CB - SG ANGL. DEV. = 7.5 DEGREES REMARK 500 11 CYS A 10 CA - CB - SG ANGL. DEV. = 6.7 DEGREES REMARK 500 12 CYS A 10 CA - CB - SG ANGL. DEV. = 7.6 DEGREES REMARK 500 15 CYS A 10 CA - CB - SG ANGL. DEV. = 9.1 DEGREES REMARK 500 16 CYS A 10 CA - CB - SG ANGL. DEV. = 7.9 DEGREES REMARK 500 17 CYS A 10 CA - CB - SG ANGL. DEV. = 8.6 DEGREES REMARK 500 19 CYS A 10 CA - CB - SG ANGL. DEV. = 8.2 DEGREES REMARK 500 20 CYS A 10 CA - CB - SG ANGL. DEV. = 7.5 DEGREES 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 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 CYS A 10 69.20 37.39 REMARK 500 2 CYS A 10 62.20 38.22 REMARK 500 3 CYS A 10 71.00 20.24 REMARK 500 4 CYS A 10 74.83 57.43 REMARK 500 5 CYS A 10 67.53 18.62 REMARK 500 5 TRP A 36 73.44 -116.47 REMARK 500 6 CYS A 10 67.57 28.00 REMARK 500 8 CYS A 10 78.12 41.95 REMARK 500 9 GLU A 19 -71.04 -33.92 REMARK 500 10 CYS A 10 62.06 35.06 REMARK 500 10 SER A 31 -79.05 -83.76 REMARK 500 11 CYS A 10 69.94 22.07 REMARK 500 12 CYS A 10 80.88 28.79 REMARK 500 13 CYS A 10 70.48 26.51 REMARK 500 14 CYS A 10 70.15 21.93 REMARK 500 15 CYS A 10 78.93 45.82 REMARK 500 16 CYS A 10 76.33 42.97 REMARK 500 17 ASN A 20 76.29 -102.97 REMARK 500 19 CYS A 10 85.75 45.69 REMARK 500 19 ASN A 20 70.16 -101.76 REMARK 500 19 TRP A 36 51.12 -92.13 REMARK 500 20 CYS A 10 70.32 43.57 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 1 TRP A 36 0.07 SIDE CHAIN REMARK 500 2 TRP A 36 0.10 SIDE CHAIN REMARK 500 7 TRP A 36 0.07 SIDE CHAIN REMARK 500 10 TRP A 36 0.10 SIDE CHAIN REMARK 500 12 TRP A 36 0.08 SIDE CHAIN REMARK 500 14 TRP A 36 0.07 SIDE CHAIN REMARK 500 17 TRP A 36 0.06 SIDE CHAIN REMARK 500 18 TRP A 36 0.08 SIDE CHAIN REMARK 500 19 TRP A 36 0.10 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CHIRAL CENTERS REMARK 500 REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) REMARK 500 REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS REMARK 500 10 CYS A 10 24.9 L L OUTSIDE RANGE REMARK 500 REMARK 500 REMARK: NULL REMARK 650 REMARK 650 HELIX REMARK 650 DETERMINATION METHOD: AUTHOR PROVIDED. DBREF 1HD6 A 1 37 PDB 1HD6 1HD6 1 37 SEQRES 1 A 37 ASP ILE CYS ASP ILE ALA ILE ALA GLN CYS SER LEU THR SEQRES 2 A 37 LEU CYS GLN ASP CYS GLU ASN THR PRO ILE CYS GLU LEU SEQRES 3 A 37 ALA VAL LYS GLY SER CYS PRO PRO PRO TRP SER HELIX 1 1 ILE A 2 GLN A 9 1 8 HELIX 2 2 LEU A 12 CYS A 18 1 7 HELIX 3 3 THR A 21 SER A 31 1 11 SSBOND 1 CYS A 3 CYS A 18 1555 1555 2.09 SSBOND 2 CYS A 10 CYS A 32 1555 1555 2.09 SSBOND 3 CYS A 15 CYS A 24 1555 1555 2.09 CISPEP 1 PRO A 34 PRO A 35 1 -11.84 CISPEP 2 PRO A 34 PRO A 35 2 9.66 CISPEP 3 PRO A 34 PRO A 35 3 -7.66 CISPEP 4 PRO A 34 PRO A 35 4 1.98 CISPEP 5 PRO A 34 PRO A 35 5 -12.71 CISPEP 6 PRO A 34 PRO A 35 6 -2.61 CISPEP 7 PRO A 34 PRO A 35 7 0.09 CISPEP 8 PRO A 34 PRO A 35 8 1.22 CISPEP 9 PRO A 34 PRO A 35 9 -3.52 CISPEP 10 PRO A 34 PRO A 35 10 -5.54 CISPEP 11 PRO A 34 PRO A 35 11 -9.50 CISPEP 12 PRO A 34 PRO A 35 12 -9.61 CISPEP 13 PRO A 34 PRO A 35 13 -7.44 CISPEP 14 PRO A 34 PRO A 35 14 -5.79 CISPEP 15 PRO A 34 PRO A 35 15 -2.32 CISPEP 16 PRO A 34 PRO A 35 16 -20.99 CISPEP 17 PRO A 34 PRO A 35 17 -5.45 CISPEP 18 PRO A 34 PRO A 35 18 -7.17 CISPEP 19 PRO A 34 PRO A 35 19 7.12 CISPEP 20 PRO A 34 PRO A 35 20 -2.18 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 - 25 20 Bytes