Header list of 1ag4.pdb file
Complete list - 16 20 Bytes
HEADER STRUCTURAL PROTEIN 01-APR-97 1AG4 TITLE NMR STRUCTURE OF SPHERULIN 3A (S3A) FROM PHYSARUM POLYCEPHALUM, TITLE 2 MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: SPHERULIN 3A; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: S3A; COMPND 5 ENGINEERED: YES; COMPND 6 OTHER_DETAILS: REDUCED FORM OF S3A, WITH CALCIUM SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PHYSARUM POLYCEPHALUM; SOURCE 3 ORGANISM_TAXID: 5791; SOURCE 4 CELLULAR_LOCATION: CYTOPLASM; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 8 EXPRESSION_SYSTEM_CELLULAR_LOCATION: CYTOPLASM KEYWDS STRUCTURAL PROTEIN, SPHERULATION-SPECIFIC PROTEIN EXPDTA SOLUTION NMR AUTHOR B.ROSINKE,C.RENNER,E.-M.MAYR,R.JAENICKE,T.A.HOLAK REVDAT 3 16-FEB-22 1AG4 1 REMARK REVDAT 2 24-FEB-09 1AG4 1 VERSN REVDAT 1 08-APR-98 1AG4 0 JRNL AUTH B.ROSINKE,C.RENNER,E.M.MAYR,R.JAENICKE,T.A.HOLAK JRNL TITL CA2+-LOADED SPHERULIN 3A FROM PHYSARUM POLYCEPHALUM ADOPTS JRNL TITL 2 THE PROTOTYPE GAMMA-CRYSTALLIN FOLD IN AQUEOUS SOLUTION. JRNL REF J.MOL.BIOL. V. 271 645 1997 JRNL REFN ISSN 0022-2836 JRNL PMID 9281431 JRNL DOI 10.1006/JMBI.1997.1184 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1AG4 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 100 THE DEPOSITION ID IS D_1000170773. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303 REMARK 210 PH : 4.9 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; TOCSY; DQF-COSY; 15N REMARK 210 -NOESY-HSQC; 15N-TOCSY-HSQC; 1H; REMARK 210 15N-HSQC; HNCO; HNCA; CBCA(CO)NH; REMARK 210 HCCH-TOCSY; 13C-ED.NOESY-HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : DRX600 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : BRUKER UXNMR X-PLOR X-PLOR REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 90 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL 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: 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 PHE A 60 CB - CG - CD2 ANGL. DEV. = -11.6 DEGREES REMARK 500 PHE A 60 CD1 - CG - CD2 ANGL. DEV. = -66.2 DEGREES REMARK 500 PHE A 60 CB - CG - CD1 ANGL. DEV. = 17.2 DEGREES REMARK 500 PHE A 60 CG - CD1 - CE1 ANGL. DEV. = -46.6 DEGREES REMARK 500 PHE A 60 CG - CD2 - CE2 ANGL. DEV. = -49.0 DEGREES REMARK 500 PHE A 60 CD1 - CE1 - CZ ANGL. DEV. = -48.7 DEGREES REMARK 500 PHE A 60 CE1 - CZ - CE2 ANGL. DEV. = -68.4 DEGREES REMARK 500 PHE A 60 CZ - CE2 - CD2 ANGL. DEV. = -45.7 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 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 SER A 8 -156.18 -111.22 REMARK 500 LYS A 13 91.73 43.44 REMARK 500 HIS A 21 166.35 64.09 REMARK 500 PHE A 24 49.29 35.55 REMARK 500 GLN A 25 71.95 -108.04 REMARK 500 ASP A 37 96.93 48.50 REMARK 500 PHE A 38 46.63 -106.63 REMARK 500 SER A 40 59.24 -112.01 REMARK 500 SER A 42 79.34 65.39 REMARK 500 LEU A 44 -45.61 178.61 REMARK 500 ASP A 46 -45.43 82.60 REMARK 500 VAL A 48 102.99 -160.40 REMARK 500 SER A 49 -60.36 -139.34 REMARK 500 ASN A 56 26.86 43.63 REMARK 500 ASP A 64 166.07 72.25 REMARK 500 GLU A 76 179.98 47.59 REMARK 500 SER A 77 -173.18 -62.91 REMARK 500 ASN A 87 66.11 172.20 REMARK 500 LEU A 88 116.08 57.67 REMARK 500 ASN A 89 162.33 -45.88 REMARK 500 ASP A 90 134.61 61.65 REMARK 500 ALA A 91 35.79 75.91 REMARK 500 ILE A 92 -90.91 -45.48 REMARK 500 SER A 93 -83.33 174.69 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 ARG A 39 0.30 SIDE CHAIN REMARK 500 PHE A 60 0.46 SIDE CHAIN REMARK 500 ARG A 66 0.14 SIDE CHAIN REMARK 500 ARG A 73 0.20 SIDE CHAIN REMARK 500 ARG A 86 0.18 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1AG4 A 1 103 UNP P09353 SR3A_PHYPO 1 103 SEQRES 1 A 103 MET SER VAL CYS LYS GLY VAL SER GLY ASN PRO ALA LYS SEQRES 2 A 103 GLY GLU VAL PHE LEU TYR LYS HIS VAL ASN PHE GLN GLY SEQRES 3 A 103 ASP SER TRP LYS VAL THR GLY ASN VAL TYR ASP PHE ARG SEQRES 4 A 103 SER VAL SER GLY LEU ASN ASP VAL VAL SER SER VAL LYS SEQRES 5 A 103 VAL GLY PRO ASN THR LYS ALA PHE ILE PHE LYS ASP ASP SEQRES 6 A 103 ARG PHE ASN GLY ASN PHE ILE ARG LEU GLU GLU SER SER SEQRES 7 A 103 GLN VAL THR ASP LEU THR THR ARG ASN LEU ASN ASP ALA SEQRES 8 A 103 ILE SER SER ILE ILE VAL ALA THR PHE GLU SER ALA HELIX 1 1 THR A 84 LEU A 88 1 5 SHEET 1 A 5 CYS A 4 GLY A 6 0 SHEET 2 A 5 ASP A 27 VAL A 31 -1 N LYS A 30 O CYS A 4 SHEET 3 A 5 VAL A 16 LYS A 20 -1 N LEU A 18 O TRP A 29 SHEET 4 A 5 SER A 50 GLY A 54 -1 N LYS A 52 O PHE A 17 SHEET 5 A 5 SER A 78 THR A 81 -1 N VAL A 80 O VAL A 51 SHEET 1 B 4 GLY A 33 ASP A 37 0 SHEET 2 B 4 SER A 94 THR A 99 -1 N ILE A 95 O VAL A 35 SHEET 3 B 4 LYS A 58 LYS A 63 -1 N PHE A 62 O SER A 94 SHEET 4 B 4 ASN A 70 GLU A 76 -1 N LEU A 74 O ALA A 59 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
Complete list - 16 20 Bytes