Header list of 1mr4.pdb file
Complete list - b 23 2 Bytes
HEADER PLANT PROTEIN 18-SEP-02 1MR4 TITLE SOLUTION STRUCTURE OF NAD1 FROM NICOTIANA ALATA COMPND MOL_ID: 1; COMPND 2 MOLECULE: NICOTIANA ALATA PLANT DEFENSIN 1 (NAD1); COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: RESIDUES 1-47; COMPND 5 SYNONYM: FLOWER-SPECIFIC GAMMA-THIONIN SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NICOTIANA TABACUM; SOURCE 3 ORGANISM_COMMON: COMMON TOBACCO; SOURCE 4 ORGANISM_TAXID: 4097; SOURCE 5 TISSUE: FLOWER BUDS KEYWDS CYSTEINE-STABILIZED ALPHA-BETA MOTIF, PLANT DEFENSIN FOLD, PLANT KEYWDS 2 PROTEIN EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR F.T.LAY,H.J.SCHIRRA,M.J.SCANLON,M.A.ANDERSON,D.J.CRAIK REVDAT 3 23-FEB-22 1MR4 1 REMARK SEQADV REVDAT 2 24-FEB-09 1MR4 1 VERSN REVDAT 1 18-SEP-03 1MR4 0 JRNL AUTH F.T.LAY,H.J.SCHIRRA,M.J.SCANLON,M.A.ANDERSON,D.J.CRAIK JRNL TITL THE THREE-DIMENSIONAL SOLUTION STRUCTURE OF NAD1, A NEW JRNL TITL 2 FLORAL DEFENSIN FROM NICOTIANA ALATA AND ITS APPLICATION TO JRNL TITL 3 A HOMOLOGY MODEL OF THE CROP DEFENSE PROTEIN ALFAFP JRNL REF J.MOL.BIOL. V. 325 175 2003 JRNL REFN ISSN 0022-2836 JRNL PMID 12473460 JRNL DOI 10.1016/S0022-2836(02)01103-8 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XWINNMR 2.6, CNS 1.0 REMARK 3 AUTHORS : BRUKER (XWINNMR), BRUNGER (CNS) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1MR4 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 19-SEP-02. REMARK 100 THE DEPOSITION ID IS D_1000017125. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298; 303; 310 REMARK 210 PH : 4; 4; 4 REMARK 210 IONIC STRENGTH : 1MM; 1MM; 1MM REMARK 210 PRESSURE : AMBIENT; AMBIENT; AMBIENT REMARK 210 SAMPLE CONTENTS : 1MM NAD1, 90%H2O, 10%D2O; 1MM REMARK 210 NAD1, 99.9%D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 750 MHZ REMARK 210 SPECTROMETER MODEL : ARX; DMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 2.6, XEASY, CNS 1.0, REMARK 210 ARIA REMARK 210 METHOD USED : SIMULATED ANNEALING WITH TORSION REMARK 210 ANGLE DYNAMICS AND SUBSEQUENT REMARK 210 REFINEMENT IN CNS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 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 : NULL REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES. 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 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 PRO A 11 48.70 -88.35 REMARK 500 1 PHE A 29 -144.80 -138.91 REMARK 500 1 THR A 30 -48.57 -161.46 REMARK 500 1 LYS A 36 47.22 -76.46 REMARK 500 1 ILE A 37 -44.16 -135.28 REMARK 500 1 LEU A 38 -125.83 -135.09 REMARK 500 1 ARG A 39 52.21 -150.99 REMARK 500 2 PRO A 11 51.81 -63.40 REMARK 500 2 GLU A 27 -114.51 -80.57 REMARK 500 2 LYS A 28 46.47 -143.30 REMARK 500 2 PHE A 29 -141.55 -118.50 REMARK 500 2 THR A 30 -45.75 -159.05 REMARK 500 2 LYS A 36 33.07 -84.08 REMARK 500 2 ILE A 37 -46.13 -149.34 REMARK 500 2 PRO A 46 64.61 -69.47 REMARK 500 3 GLU A 2 61.47 68.49 REMARK 500 3 GLU A 27 -134.59 -84.73 REMARK 500 3 LYS A 36 33.03 -81.46 REMARK 500 3 ILE A 37 -42.21 -158.95 REMARK 500 3 PRO A 46 138.74 -38.82 REMARK 500 4 GLU A 2 35.52 158.71 REMARK 500 4 GLU A 27 -153.29 -85.92 REMARK 500 4 LYS A 28 55.96 -103.71 REMARK 500 4 PHE A 29 -128.54 -129.04 REMARK 500 4 THR A 30 -33.38 -178.26 REMARK 500 4 LYS A 36 47.65 -77.22 REMARK 500 4 ILE A 37 -40.69 -133.95 REMARK 500 4 LEU A 38 -123.63 -135.96 REMARK 500 4 ARG A 39 48.96 -151.21 REMARK 500 5 ASN A 8 46.22 -91.28 REMARK 500 5 THR A 9 -34.67 -154.71 REMARK 500 5 PHE A 29 -136.30 -128.33 REMARK 500 5 THR A 30 -42.06 -169.53 REMARK 500 5 HIS A 33 160.68 179.44 REMARK 500 5 LYS A 36 44.66 -83.92 REMARK 500 5 ILE A 37 -46.05 -146.71 REMARK 500 5 PRO A 46 65.63 -69.63 REMARK 500 6 GLU A 27 -125.85 -89.51 REMARK 500 6 PHE A 29 -146.04 -122.48 REMARK 500 6 THR A 30 -44.33 -152.65 REMARK 500 6 LYS A 36 31.01 -85.92 REMARK 500 6 ILE A 37 -50.90 -142.96 REMARK 500 7 SER A 7 95.59 -69.76 REMARK 500 7 ILE A 15 -44.62 -138.11 REMARK 500 7 GLU A 27 -152.85 -85.27 REMARK 500 7 PHE A 29 -143.32 -88.51 REMARK 500 7 THR A 30 -33.31 -170.88 REMARK 500 7 ILE A 37 -49.43 -145.75 REMARK 500 7 PRO A 46 68.66 -69.87 REMARK 500 8 ILE A 15 -47.15 -138.16 REMARK 500 REMARK 500 THIS ENTRY HAS 144 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL DBREF 1MR4 A 1 47 UNP P32026 THGF_TOBAC 26 72 SEQADV 1MR4 ILE A 37 UNP P32026 LEU 62 CONFLICT SEQRES 1 A 47 ARG GLU CYS LYS THR GLU SER ASN THR PHE PRO GLY ILE SEQRES 2 A 47 CYS ILE THR LYS PRO PRO CYS ARG LYS ALA CYS ILE SER SEQRES 3 A 47 GLU LYS PHE THR ASP GLY HIS CYS SER LYS ILE LEU ARG SEQRES 4 A 47 ARG CYS LEU CYS THR LYS PRO CYS HELIX 1 1 THR A 16 GLU A 27 1 12 SHEET 1 A 3 CYS A 3 GLU A 6 0 SHEET 2 A 3 CYS A 41 LYS A 45 -1 O CYS A 43 N THR A 5 SHEET 3 A 3 ASP A 31 CYS A 34 -1 N HIS A 33 O LEU A 42 SSBOND 1 CYS A 3 CYS A 47 1555 1555 2.03 SSBOND 2 CYS A 14 CYS A 34 1555 1555 2.03 SSBOND 3 CYS A 20 CYS A 41 1555 1555 2.03 SSBOND 4 CYS A 24 CYS A 43 1555 1555 2.03 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 - b 23 2 Bytes