Header list of 1tih.pdb file
Complete list - r 2 2 Bytes
HEADER PROTEINASE INHIBITOR (TRYPSIN) 03-AUG-95 1TIH
TITLE TRYPSIN INHIBITOR (T1) FROM NICOTIANA ALATA
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: TRYPSIN INHIBITOR T1;
COMPND 3 CHAIN: A
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: NICOTIANA ALATA;
SOURCE 3 ORGANISM_COMMON: PERSIAN TOBACCO;
SOURCE 4 ORGANISM_TAXID: 4087;
SOURCE 5 ORGAN: STIGMA
KEYWDS SERINE PROTEINASE INHIBITOR, POTATO II TRYPSIN INHIBITOR, NICOTIANA
KEYWDS 2 ALATA TRYPSIN INHIBITOR, PROTEINASE INHIBITOR (TRYPSIN)
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR K.J.NIELSEN,R.L.HEATH,M.A.ANDERSON,D.J.CRAIK
REVDAT 3 02-MAR-22 1TIH 1 REMARK
REVDAT 2 24-FEB-09 1TIH 1 VERSN
REVDAT 1 15-OCT-95 1TIH 0
JRNL AUTH K.J.NIELSEN,R.L.HEATH,M.A.ANDERSON,D.J.CRAIK
JRNL TITL STRUCTURES OF A SERIES OF 6-KDA TRYPSIN INHIBITORS ISOLATED
JRNL TITL 2 FROM THE STIGMA OF NICOTIANA ALATA.
JRNL REF BIOCHEMISTRY V. 34 14304 1995
JRNL REFN ISSN 0006-2960
JRNL PMID 7578034
JRNL DOI 10.1021/BI00044A007
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH K.J.NIELSEN,R.L.HEATH,M.A.ANDERSON,D.J.CRAIK
REMARK 1 TITL THE THREE-DIMENSIONAL SOLUTION STRUCTURE BY 1H NMR OF A
REMARK 1 TITL 2 6-KDA PROTEINASE INHIBITOR ISOLATED FROM THE STIGMA OF
REMARK 1 TITL 3 NICOTIANA ALATA
REMARK 1 REF J.MOL.BIOL. V. 242 231 1994
REMARK 1 REFN ISSN 0022-2836
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 1TIH COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000176700.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : NULL
REMARK 210 PH : NULL
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL
REMARK 210 SPECTROMETER FIELD STRENGTH : NULL
REMARK 210 SPECTROMETER MODEL : NULL
REMARK 210 SPECTROMETER MANUFACTURER : NULL
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : NULL
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
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: 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: 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 2 CYS A 8 CA - CB - SG ANGL. DEV. = 7.2 DEGREES
REMARK 500 4 CYS A 25 CA - CB - SG ANGL. DEV. = 7.2 DEGREES
REMARK 500 8 CYS A 25 CA - CB - SG ANGL. DEV. = 7.5 DEGREES
REMARK 500 8 CYS A 50 CA - CB - SG ANGL. DEV. = 6.7 DEGREES
REMARK 500 11 CYS A 25 CA - CB - SG ANGL. DEV. = 6.9 DEGREES
REMARK 500 11 CYS A 50 CA - CB - SG ANGL. DEV. = 7.6 DEGREES
REMARK 500 14 CYS A 25 CA - CB - SG ANGL. DEV. = 7.3 DEGREES
REMARK 500 16 CYS A 25 CA - CB - SG ANGL. DEV. = 7.0 DEGREES
REMARK 500 18 TYR A 16 CB - CG - CD2 ANGL. DEV. = -4.0 DEGREES
REMARK 500 18 CYS A 25 CA - CB - SG ANGL. DEV. = 7.6 DEGREES
REMARK 500 18 CYS A 37 CA - CB - SG ANGL. DEV. = 6.9 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 1 CYS A 4 35.84 -142.71
REMARK 500 1 ALA A 9 -100.22 -79.20
REMARK 500 1 THR A 11 112.72 173.82
REMARK 500 1 ARG A 39 -54.32 -149.09
REMARK 500 1 ASP A 42 78.02 -117.26
REMARK 500 1 TYR A 47 -172.06 -172.92
REMARK 500 2 CYS A 4 36.35 -88.06
REMARK 500 2 CYS A 7 -9.84 -57.73
REMARK 500 2 THR A 11 114.77 -178.24
REMARK 500 2 ASP A 19 -33.08 -38.49
REMARK 500 2 ARG A 32 -27.86 179.82
REMARK 500 2 LYS A 35 98.51 -62.19
REMARK 500 2 CYS A 37 79.83 -116.79
REMARK 500 2 ASN A 40 -160.15 54.45
REMARK 500 2 TYR A 47 -173.40 -172.44
REMARK 500 2 LEU A 52 -51.30 -122.66
REMARK 500 3 ARG A 2 -54.14 -136.78
REMARK 500 3 CYS A 4 47.47 -92.89
REMARK 500 3 LYS A 12 103.46 -47.12
REMARK 500 3 ASP A 19 -32.27 -38.73
REMARK 500 3 CYS A 25 -178.97 -175.74
REMARK 500 3 PRO A 31 87.46 -67.39
REMARK 500 3 ARG A 32 -46.48 166.85
REMARK 500 3 LYS A 35 86.61 26.60
REMARK 500 3 PRO A 38 -75.46 -60.89
REMARK 500 3 ARG A 39 -64.36 -161.15
REMARK 500 3 ASN A 40 115.68 56.54
REMARK 500 3 TYR A 47 -175.84 -170.13
REMARK 500 4 CYS A 4 36.04 -90.75
REMARK 500 4 CYS A 8 -64.43 -90.39
REMARK 500 4 THR A 11 108.68 -169.08
REMARK 500 4 LYS A 35 94.70 -68.84
REMARK 500 4 ARG A 39 33.96 -88.47
REMARK 500 4 TYR A 47 -167.70 -171.75
REMARK 500 4 LEU A 52 -50.98 -137.41
REMARK 500 5 CYS A 4 43.25 -89.49
REMARK 500 5 LYS A 12 95.94 -50.07
REMARK 500 5 ASP A 19 -28.32 -39.84
REMARK 500 5 PRO A 31 67.86 -66.99
REMARK 500 5 ARG A 32 -21.12 170.09
REMARK 500 5 ASP A 42 78.40 -115.91
REMARK 500 5 ALA A 46 -37.38 -134.76
REMARK 500 6 ARG A 2 81.57 58.02
REMARK 500 6 ILE A 3 45.52 -87.44
REMARK 500 6 CYS A 4 46.68 -84.56
REMARK 500 6 ASN A 6 -165.76 -113.27
REMARK 500 6 ALA A 9 33.77 -87.59
REMARK 500 6 LYS A 12 99.31 -46.12
REMARK 500 6 PRO A 31 70.95 -69.91
REMARK 500 6 ARG A 32 -30.03 169.43
REMARK 500
REMARK 500 THIS ENTRY HAS 174 RAMACHANDRAN OUTLIERS.
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 ARG A 2 0.32 SIDE CHAIN
REMARK 500 1 ARG A 32 0.30 SIDE CHAIN
REMARK 500 1 ARG A 39 0.31 SIDE CHAIN
REMARK 500 1 ARG A 44 0.29 SIDE CHAIN
REMARK 500 2 ARG A 2 0.29 SIDE CHAIN
REMARK 500 2 ARG A 32 0.26 SIDE CHAIN
REMARK 500 2 ARG A 39 0.32 SIDE CHAIN
REMARK 500 2 ARG A 44 0.27 SIDE CHAIN
REMARK 500 3 ARG A 2 0.08 SIDE CHAIN
REMARK 500 3 ARG A 32 0.31 SIDE CHAIN
REMARK 500 3 ARG A 39 0.32 SIDE CHAIN
REMARK 500 3 ARG A 44 0.28 SIDE CHAIN
REMARK 500 4 ARG A 2 0.15 SIDE CHAIN
REMARK 500 4 ARG A 32 0.30 SIDE CHAIN
REMARK 500 4 ARG A 39 0.32 SIDE CHAIN
REMARK 500 4 ARG A 44 0.26 SIDE CHAIN
REMARK 500 5 ARG A 2 0.30 SIDE CHAIN
REMARK 500 5 ARG A 32 0.32 SIDE CHAIN
REMARK 500 5 ARG A 39 0.32 SIDE CHAIN
REMARK 500 5 ARG A 44 0.27 SIDE CHAIN
REMARK 500 6 ARG A 2 0.32 SIDE CHAIN
REMARK 500 6 ARG A 32 0.27 SIDE CHAIN
REMARK 500 6 ARG A 39 0.30 SIDE CHAIN
REMARK 500 6 ARG A 44 0.32 SIDE CHAIN
REMARK 500 7 ARG A 2 0.32 SIDE CHAIN
REMARK 500 7 ARG A 32 0.30 SIDE CHAIN
REMARK 500 7 ARG A 39 0.30 SIDE CHAIN
REMARK 500 7 ARG A 44 0.27 SIDE CHAIN
REMARK 500 8 ARG A 2 0.31 SIDE CHAIN
REMARK 500 8 ARG A 32 0.30 SIDE CHAIN
REMARK 500 8 ARG A 39 0.31 SIDE CHAIN
REMARK 500 8 ARG A 44 0.31 SIDE CHAIN
REMARK 500 9 ARG A 2 0.31 SIDE CHAIN
REMARK 500 9 ARG A 32 0.32 SIDE CHAIN
REMARK 500 9 ARG A 39 0.31 SIDE CHAIN
REMARK 500 9 ARG A 44 0.28 SIDE CHAIN
REMARK 500 10 ARG A 2 0.32 SIDE CHAIN
REMARK 500 10 ARG A 32 0.32 SIDE CHAIN
REMARK 500 10 ARG A 39 0.31 SIDE CHAIN
REMARK 500 10 ARG A 44 0.25 SIDE CHAIN
REMARK 500 11 ARG A 2 0.31 SIDE CHAIN
REMARK 500 11 ARG A 32 0.32 SIDE CHAIN
REMARK 500 11 ARG A 39 0.25 SIDE CHAIN
REMARK 500 11 ARG A 44 0.28 SIDE CHAIN
REMARK 500 12 ARG A 2 0.31 SIDE CHAIN
REMARK 500 12 ARG A 32 0.32 SIDE CHAIN
REMARK 500 12 ARG A 39 0.32 SIDE CHAIN
REMARK 500 12 ARG A 44 0.25 SIDE CHAIN
REMARK 500 13 ARG A 2 0.31 SIDE CHAIN
REMARK 500 13 ARG A 32 0.31 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 80 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: S1
REMARK 800 EVIDENCE_CODE: UNKNOWN
REMARK 800 SITE_DESCRIPTION: NULL
DBREF 1TIH A 1 53 UNP Q40378 Q40378_NICAL 112 164
SEQRES 1 A 53 ASP ARG ILE CYS THR ASN CYS CYS ALA GLY THR LYS GLY
SEQRES 2 A 53 CYS LYS TYR PHE SER ASP ASP GLY THR PHE VAL CYS GLU
SEQRES 3 A 53 GLY GLU SER ASP PRO ARG ASN PRO LYS ALA CYS PRO ARG
SEQRES 4 A 53 ASN CYS ASP PRO ARG ILE ALA TYR GLY ILE CYS PRO LEU
SEQRES 5 A 53 ALA
SHEET 1 A 3 ILE A 45 CYS A 50 0
SHEET 2 A 3 CYS A 14 SER A 18 -1 N PHE A 17 O ALA A 46
SHEET 3 A 3 THR A 22 CYS A 25 -1 N CYS A 25 O TYR A 16
SSBOND 1 CYS A 4 CYS A 41 1555 1555 2.02
SSBOND 2 CYS A 7 CYS A 25 1555 1555 2.02
SSBOND 3 CYS A 8 CYS A 37 1555 1555 2.02
SSBOND 4 CYS A 14 CYS A 50 1555 1555 2.02
SITE 1 S1 2 ARG A 39 ASN A 40
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 2 2 Bytes