Header list of 1egl.pdb file
Complete list - v 29 2 Bytes
HEADER PROTEINASE INHIBITOR 03-SEP-93 1EGL
TITLE THE SOLUTION STRUCTURE OF EGLIN C BASED ON MEASUREMENTS OF MANY NOES
TITLE 2 AND COUPLING CONSTANTS AND ITS COMPARISON WITH X-RAY STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: EGLIN C;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HIRUDO MEDICINALIS;
SOURCE 3 ORGANISM_COMMON: MEDICINAL LEECH;
SOURCE 4 ORGANISM_TAXID: 6421;
SOURCE 5 GENE: SYNTHETIC GENE
KEYWDS PROTEINASE INHIBITOR
EXPDTA SOLUTION NMR
NUMMDL 25
AUTHOR S.G.HYBERTS,M.S.GOLDBERG,T.F.HAVEL,G.WAGNER
REVDAT 3 29-NOV-17 1EGL 1 REMARK HELIX
REVDAT 2 24-FEB-09 1EGL 1 VERSN
REVDAT 1 31-JAN-94 1EGL 0
JRNL AUTH S.G.HYBERTS,M.S.GOLDBERG,T.F.HAVEL,G.WAGNER
JRNL TITL THE SOLUTION STRUCTURE OF EGLIN C BASED ON MEASUREMENTS OF
JRNL TITL 2 MANY NOES AND COUPLING CONSTANTS AND ITS COMPARISON WITH
JRNL TITL 3 X-RAY STRUCTURES.
JRNL REF PROTEIN SCI. V. 1 736 1992
JRNL REFN ISSN 0961-8368
JRNL PMID 1304915
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : NULL
REMARK 3 AUTHORS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1EGL 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_1000173045.
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 : 25
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 LENGTHS
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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
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 RES CSSEQI ATM2 DEVIATION
REMARK 500 1 GLY A 70 C GLY A 70 OXT 0.201
REMARK 500 2 GLY A 70 C GLY A 70 OXT 0.201
REMARK 500 3 GLY A 70 C GLY A 70 OXT 0.201
REMARK 500 4 GLY A 70 C GLY A 70 OXT 0.201
REMARK 500 5 GLY A 70 C GLY A 70 OXT 0.201
REMARK 500 6 GLY A 70 C GLY A 70 OXT 0.201
REMARK 500 7 GLY A 70 C GLY A 70 OXT 0.201
REMARK 500 8 GLY A 70 C GLY A 70 OXT 0.200
REMARK 500 9 GLY A 70 C GLY A 70 OXT 0.201
REMARK 500 10 GLY A 70 C GLY A 70 OXT 0.201
REMARK 500 11 GLY A 70 C GLY A 70 OXT 0.200
REMARK 500 12 GLY A 70 C GLY A 70 OXT 0.201
REMARK 500 13 GLY A 70 C GLY A 70 OXT 0.200
REMARK 500 14 GLY A 70 C GLY A 70 OXT 0.201
REMARK 500 15 GLY A 70 C GLY A 70 OXT 0.201
REMARK 500 16 GLY A 70 C GLY A 70 OXT 0.200
REMARK 500 17 GLY A 70 C GLY A 70 OXT 0.201
REMARK 500 18 GLY A 70 C GLY A 70 OXT 0.201
REMARK 500 19 GLY A 70 C GLY A 70 OXT 0.201
REMARK 500 20 GLY A 70 C GLY A 70 OXT 0.201
REMARK 500 21 GLY A 70 C GLY A 70 OXT 0.201
REMARK 500 22 GLY A 70 C GLY A 70 OXT 0.202
REMARK 500 23 GLY A 70 C GLY A 70 OXT 0.201
REMARK 500 24 GLY A 70 C GLY A 70 OXT 0.201
REMARK 500 25 GLY A 70 C GLY A 70 OXT 0.201
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 8 VAL A 43 CA - CB - CG2 ANGL. DEV. = 11.2 DEGREES
REMARK 500 10 VAL A 43 CA - CB - CG2 ANGL. DEV. = 9.2 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 SER A 5 -106.85 52.36
REMARK 500 1 LEU A 7 95.41 61.96
REMARK 500 1 VAL A 13 49.32 -98.32
REMARK 500 1 VAL A 43 -158.37 -114.79
REMARK 500 2 GLU A 6 149.30 71.11
REMARK 500 2 LEU A 7 -172.42 -65.03
REMARK 500 2 PRO A 42 -90.05 -54.06
REMARK 500 2 LEU A 47 -80.00 -171.54
REMARK 500 2 ASN A 61 69.20 74.62
REMARK 500 3 PHE A 3 -170.85 56.06
REMARK 500 3 GLU A 6 50.35 -96.93
REMARK 500 3 LEU A 7 71.20 -114.70
REMARK 500 3 VAL A 14 93.54 -68.15
REMARK 500 3 LYS A 16 -163.98 -74.40
REMARK 500 3 PRO A 42 175.38 -56.56
REMARK 500 3 VAL A 43 -157.24 -94.51
REMARK 500 3 THR A 44 42.23 -96.02
REMARK 500 3 ASP A 46 -162.78 -75.30
REMARK 500 3 ASN A 61 66.04 65.90
REMARK 500 4 GLU A 2 -155.49 -134.56
REMARK 500 4 PHE A 3 -156.68 59.94
REMARK 500 4 SER A 5 167.53 63.77
REMARK 500 4 VAL A 13 41.86 -92.03
REMARK 500 4 TYR A 29 51.79 -118.18
REMARK 500 4 VAL A 43 -158.48 -130.79
REMARK 500 4 ASN A 61 62.62 60.27
REMARK 500 4 ASN A 64 29.57 -145.98
REMARK 500 5 SER A 5 109.85 175.07
REMARK 500 5 VAL A 13 39.27 -93.73
REMARK 500 5 GLU A 39 51.43 -91.39
REMARK 500 5 PRO A 42 -89.60 -83.49
REMARK 500 5 VAL A 43 -158.84 -140.00
REMARK 500 5 LEU A 45 -71.59 -74.53
REMARK 500 5 PRO A 58 38.02 -85.24
REMARK 500 5 ASN A 61 68.41 69.38
REMARK 500 6 SER A 5 -100.46 -92.78
REMARK 500 6 GLU A 6 157.84 68.71
REMARK 500 6 LYS A 8 96.92 -60.67
REMARK 500 6 VAL A 13 55.77 -91.85
REMARK 500 6 LEU A 45 40.97 -87.69
REMARK 500 6 ASP A 46 -158.72 -77.89
REMARK 500 6 ASN A 64 34.33 -147.97
REMARK 500 7 SER A 5 46.13 -90.80
REMARK 500 7 VAL A 13 32.40 -93.83
REMARK 500 7 VAL A 43 -159.25 -120.12
REMARK 500 7 LEU A 47 82.78 176.55
REMARK 500 7 ASN A 61 61.32 60.69
REMARK 500 7 ASN A 64 25.11 -141.74
REMARK 500 8 VAL A 13 36.90 -94.15
REMARK 500 8 THR A 44 48.77 -94.03
REMARK 500
REMARK 500 THIS ENTRY HAS 179 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 22 0.19 SIDE CHAIN
REMARK 500 1 ARG A 48 0.21 SIDE CHAIN
REMARK 500 1 ARG A 51 0.08 SIDE CHAIN
REMARK 500 1 ARG A 53 0.22 SIDE CHAIN
REMARK 500 2 ARG A 22 0.20 SIDE CHAIN
REMARK 500 2 ARG A 48 0.19 SIDE CHAIN
REMARK 500 2 ARG A 51 0.21 SIDE CHAIN
REMARK 500 2 ARG A 53 0.14 SIDE CHAIN
REMARK 500 3 ARG A 22 0.21 SIDE CHAIN
REMARK 500 3 ARG A 48 0.21 SIDE CHAIN
REMARK 500 3 ARG A 51 0.22 SIDE CHAIN
REMARK 500 3 ARG A 53 0.19 SIDE CHAIN
REMARK 500 4 ARG A 22 0.14 SIDE CHAIN
REMARK 500 4 ARG A 48 0.19 SIDE CHAIN
REMARK 500 4 ARG A 51 0.21 SIDE CHAIN
REMARK 500 4 ARG A 53 0.22 SIDE CHAIN
REMARK 500 5 ARG A 22 0.20 SIDE CHAIN
REMARK 500 5 ARG A 48 0.16 SIDE CHAIN
REMARK 500 5 ARG A 51 0.08 SIDE CHAIN
REMARK 500 5 ARG A 53 0.16 SIDE CHAIN
REMARK 500 6 ARG A 22 0.22 SIDE CHAIN
REMARK 500 6 ARG A 48 0.19 SIDE CHAIN
REMARK 500 6 ARG A 51 0.16 SIDE CHAIN
REMARK 500 6 ARG A 53 0.08 SIDE CHAIN
REMARK 500 7 ARG A 22 0.13 SIDE CHAIN
REMARK 500 7 ARG A 51 0.21 SIDE CHAIN
REMARK 500 7 ARG A 53 0.16 SIDE CHAIN
REMARK 500 8 ARG A 22 0.21 SIDE CHAIN
REMARK 500 8 ARG A 48 0.13 SIDE CHAIN
REMARK 500 8 ARG A 51 0.18 SIDE CHAIN
REMARK 500 8 ARG A 53 0.19 SIDE CHAIN
REMARK 500 9 ARG A 22 0.19 SIDE CHAIN
REMARK 500 9 ARG A 51 0.22 SIDE CHAIN
REMARK 500 9 ARG A 53 0.21 SIDE CHAIN
REMARK 500 10 ARG A 22 0.15 SIDE CHAIN
REMARK 500 10 ARG A 48 0.15 SIDE CHAIN
REMARK 500 10 ARG A 51 0.19 SIDE CHAIN
REMARK 500 10 ARG A 53 0.15 SIDE CHAIN
REMARK 500 11 ARG A 22 0.21 SIDE CHAIN
REMARK 500 11 ARG A 48 0.15 SIDE CHAIN
REMARK 500 11 ARG A 51 0.21 SIDE CHAIN
REMARK 500 11 ARG A 53 0.14 SIDE CHAIN
REMARK 500 12 ARG A 22 0.22 SIDE CHAIN
REMARK 500 12 ARG A 48 0.21 SIDE CHAIN
REMARK 500 12 ARG A 51 0.09 SIDE CHAIN
REMARK 500 12 ARG A 53 0.18 SIDE CHAIN
REMARK 500 13 ARG A 48 0.15 SIDE CHAIN
REMARK 500 13 ARG A 51 0.10 SIDE CHAIN
REMARK 500 13 ARG A 53 0.20 SIDE CHAIN
REMARK 500 14 ARG A 22 0.22 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 87 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1EGL A 1 70 UNP P01051 ICIC_HIRME 1 70
SEQRES 1 A 70 THR GLU PHE GLY SER GLU LEU LYS SER PHE PRO GLU VAL
SEQRES 2 A 70 VAL GLY LYS THR VAL ASP GLN ALA ARG GLU TYR PHE THR
SEQRES 3 A 70 LEU HIS TYR PRO GLN TYR ASP VAL TYR PHE LEU PRO GLU
SEQRES 4 A 70 GLY SER PRO VAL THR LEU ASP LEU ARG TYR ASN ARG VAL
SEQRES 5 A 70 ARG VAL PHE TYR ASN PRO GLY THR ASN VAL VAL ASN HIS
SEQRES 6 A 70 VAL PRO HIS VAL GLY
HELIX 1 H1 PRO A 11 VAL A 13 53-10 HELIX 3
HELIX 2 H2 VAL A 18 HIS A 28 1ALPHA HELIX 11
SHEET 1 S1 4 LYS A 8 PHE A 10 0
SHEET 2 S1 4 PRO A 67 VAL A 69 -1 N VAL A 69 O LYS A 8
SHEET 3 S1 4 VAL A 52 ASN A 57 -1 N ARG A 53 O HIS A 68
SHEET 4 S1 4 ASP A 33 LEU A 37 1 N TYR A 35 O VAL A 52
SHEET 1 S2 4 LYS A 16 THR A 17 0
SHEET 2 S2 4 VAL A 62 VAL A 63 -1 N VAL A 63 O LYS A 16
SHEET 3 S2 4 VAL A 52 ASN A 57 -1 N ASN A 57 O VAL A 62
SHEET 4 S2 4 ASP A 33 LEU A 37 1 N TYR A 35 O VAL A 52
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 - v 29 2 Bytes