Header list of 1nho.pdb file
Complete list - r 25 2 Bytes
HEADER OXIDOREDUCTASE 19-DEC-02 1NHO
TITLE STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF A THIOREDOXIN-LIKE
TITLE 2 PROTEIN FROM METHANOBACTERIUM THERMOAUTOTROPHICUM
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PROBABLE THIOREDOXIN;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: GLUTAREDOXIN-LIKE PROTEIN;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: METHANOTHERMOBACTER THERMAUTOTROPHICUS;
SOURCE 3 ORGANISM_TAXID: 187420;
SOURCE 4 STRAIN: DELTA H;
SOURCE 5 GENE: MTH807;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET15B (NOVAGEN)
KEYWDS BETA SHEET, ALPHA HELIX, OXIDOREDUCTASE
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR G.Y.AMEGBEY,H.MONZAVI,B.HABIBI-NAZHAD,S.BHATTACHARYYA,D.S.WISHART
REVDAT 3 13-JUL-11 1NHO 1 VERSN
REVDAT 2 24-FEB-09 1NHO 1 VERSN
REVDAT 1 26-AUG-03 1NHO 0
JRNL AUTH G.Y.AMEGBEY,H.MONZAVI,B.HABIBI-NAZHAD,S.BHATTACHARYYA,
JRNL AUTH 2 D.S.WISHART
JRNL TITL STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF A
JRNL TITL 2 THIOREDOXIN-LIKE PROTEIN (MT0807) FROM METHANOBACTERIUM
JRNL TITL 3 THERMOAUTOTROPHICUM
JRNL REF BIOCHEMISTRY V. 42 8001 2003
JRNL REFN ISSN 0006-2960
JRNL PMID 12834352
JRNL DOI 10.1021/BI030021G
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.851
REMARK 3 AUTHORS : NILGES, M., GRONENBORN, A.M., BRUNGER, A.T.,
REMARK 3 CLORE, G.M., KUSZEWSKI, J., GARRETT, HANCOCK, LODI,
REMARK 3 VUISTER, QIN
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL OF
REMARK 3 997 RESTRAINTS, 873 ARE NOE-DERIVED DISTANCE CONSTRAINTS, 82
REMARK 3 DIHEDRAL ANGLE RESTRAINTS, 42 DISTANCE RESTRAINTS FROM HYDROGEN
REMARK 3 BONDS. THE STRUCTURE WAS REFINED USING REFINE.INP AND MINI_SHIFT_
REMARK 3 COUP.INP.
REMARK 4
REMARK 4 1NHO COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-JAN-03.
REMARK 100 THE RCSB ID CODE IS RCSB017880.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298; 298; 298
REMARK 210 PH : 6.0; 6.0; 6.0
REMARK 210 IONIC STRENGTH : 50MM NAH2PO4, 100MM NACL; 50MM
REMARK 210 NAH2PO4, 100MM NACL; 50MM
REMARK 210 NAH2PO4, 100MM NACL
REMARK 210 PRESSURE : AMBIENT; AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 1MM MT0807 U-15N, U-13C 50MM
REMARK 210 PHOSPHATE BUFFER, 100MM NACL 1MM
REMARK 210 DSS, 0.06% NAN3, PH 6.0, 90% H2O,
REMARK 210 10% D2O; 1MM MT0807 U-15N, 50MM
REMARK 210 PHOSPHATE BUFFER, 100MM NACL 1MM
REMARK 210 DSS, 0.06% NAN3, PH 6.0, 90% H2O,
REMARK 210 10% D2O; 1MM MT0807, 50MM
REMARK 210 PHOSPHATE BUFFER, 100MM NACL 1MM
REMARK 210 DSS, 0.06% NAN3, PH 6.0, 90% H2O,
REMARK 210 10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY AND HSQC; 3D
REMARK 210 TOCSY HSQC; 3D NOESY HSQC; 3D
REMARK 210 HNCACB; 3D HNCO
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : VNMR 6.1C, VNMR 6.1C + PROC3D
REMARK 210 EXTENSION, X-PLOR (RANDOM.INP AND
REMARK 210 DGSA.INP) 3.851
REMARK 210 METHOD USED : DISTANCE GEOMETRY AND SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 20
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH ACCEPTABLE
REMARK 210 COVALENT GEOMETRY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 8
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR
REMARK 210 SPECTROSCOPY.
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 OD1 ASP A 40 H MET A 42 1.40
REMARK 500 O VAL A 3 HD21 ASN A 4 1.51
REMARK 500 HA ALA A 60 HA ARG A 66 1.52
REMARK 500 O ALA A 48 H TYR A 51 1.54
REMARK 500 HA ALA A 58 H GLY A 69 1.56
REMARK 500 HA SER A 10 H ILE A 41 1.58
REMARK 500 HB2 ALA A 48 H GLY A 52 1.58
REMARK 500 H ILE A 61 O VAL A 65 1.59
REMARK 500 HG21 VAL A 7 HA LYS A 38 1.59
REMARK 500 HB VAL A 56 HD3 PRO A 57 1.59
REMARK 500 O ILE A 5 H GLU A 37 1.59
REMARK 500 O ALA A 48 N GLU A 50 2.06
REMARK 500 O GLU A 6 CG2 ILE A 59 2.08
REMARK 500 O ASN A 4 CB ASN A 62 2.10
REMARK 500 O ALA A 48 N TYR A 51 2.13
REMARK 500 O ILE A 5 O GLU A 37 2.14
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 7 GLU A 6 CA GLU A 6 CB 0.137
REMARK 500 7 ALA A 60 CA ALA A 60 CB 0.203
REMARK 500 13 SER A 72 CA SER A 72 CB 0.115
REMARK 500 13 ASP A 82 CA ASP A 82 CB 0.204
REMARK 500 18 PRO A 57 CA PRO A 57 CB 0.143
REMARK 500 18 ALA A 60 CA ALA A 60 CB 0.193
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 7 GLU A 6 N - CA - CB ANGL. DEV. = -13.3 DEGREES
REMARK 500 7 ASP A 32 N - CA - CB ANGL. DEV. = -10.9 DEGREES
REMARK 500 7 LYS A 38 CA - C - N ANGL. DEV. = 14.2 DEGREES
REMARK 500 7 ALA A 48 CB - CA - C ANGL. DEV. = 10.7 DEGREES
REMARK 500 7 ALA A 55 N - CA - CB ANGL. DEV. = -12.2 DEGREES
REMARK 500 7 ALA A 60 CB - CA - C ANGL. DEV. = -11.4 DEGREES
REMARK 500 7 ALA A 60 N - CA - CB ANGL. DEV. = -11.5 DEGREES
REMARK 500 7 ASP A 82 CB - CA - C ANGL. DEV. = -13.2 DEGREES
REMARK 500 13 GLU A 6 N - CA - CB ANGL. DEV. = -11.3 DEGREES
REMARK 500 13 ALA A 48 CB - CA - C ANGL. DEV. = 10.1 DEGREES
REMARK 500 13 ALA A 55 N - CA - CB ANGL. DEV. = -8.7 DEGREES
REMARK 500 13 ALA A 60 N - CA - CB ANGL. DEV. = -9.8 DEGREES
REMARK 500 13 ILE A 61 N - CA - CB ANGL. DEV. = -14.2 DEGREES
REMARK 500 13 SER A 72 N - CA - CB ANGL. DEV. = -12.7 DEGREES
REMARK 500 13 ASP A 82 CB - CA - C ANGL. DEV. = -20.2 DEGREES
REMARK 500 13 ASP A 82 N - CA - CB ANGL. DEV. = -17.6 DEGREES
REMARK 500 13 ASP A 82 C - N - CA ANGL. DEV. = -17.4 DEGREES
REMARK 500 16 ALA A 48 CB - CA - C ANGL. DEV. = 12.2 DEGREES
REMARK 500 16 ILE A 61 N - CA - CB ANGL. DEV. = -16.1 DEGREES
REMARK 500 16 SER A 72 N - CA - CB ANGL. DEV. = -10.2 DEGREES
REMARK 500 16 ASP A 82 N - CA - CB ANGL. DEV. = -11.3 DEGREES
REMARK 500 18 GLU A 6 N - CA - CB ANGL. DEV. = -12.9 DEGREES
REMARK 500 18 LYS A 38 CA - C - N ANGL. DEV. = 14.2 DEGREES
REMARK 500 18 ALA A 48 CB - CA - C ANGL. DEV. = 10.5 DEGREES
REMARK 500 18 ALA A 55 N - CA - CB ANGL. DEV. = -11.1 DEGREES
REMARK 500 18 PRO A 57 N - CA - CB ANGL. DEV. = -8.2 DEGREES
REMARK 500 18 ALA A 60 CB - CA - C ANGL. DEV. = -9.3 DEGREES
REMARK 500 18 ALA A 60 N - CA - CB ANGL. DEV. = -12.7 DEGREES
REMARK 500 18 ASP A 82 CB - CA - C ANGL. DEV. = -12.6 DEGREES
REMARK 500 18 ASP A 82 N - CA - CB ANGL. DEV. = -11.2 DEGREES
REMARK 500 19 ASP A 82 N - CA - CB ANGL. DEV. = -10.9 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 VAL A 2 -96.50 -80.04
REMARK 500 1 THR A 9 -59.42 -126.31
REMARK 500 1 SER A 10 146.47 179.09
REMARK 500 1 TYR A 15 -115.42 -50.18
REMARK 500 1 CYS A 16 38.80 -149.11
REMARK 500 1 PRO A 17 29.85 -74.51
REMARK 500 1 PHE A 30 -72.40 -93.72
REMARK 500 1 ASP A 35 70.10 -151.25
REMARK 500 1 ILE A 49 -38.69 -24.00
REMARK 500 1 LEU A 53 -79.76 -75.68
REMARK 500 1 VAL A 56 -65.16 -147.76
REMARK 500 1 ASN A 62 86.25 -54.74
REMARK 500 1 VAL A 64 -60.81 -126.69
REMARK 500 1 VAL A 65 -99.13 -164.38
REMARK 500 1 ALA A 70 -79.97 -90.49
REMARK 500 1 SER A 72 63.62 -102.69
REMARK 500 2 VAL A 2 -95.71 -79.92
REMARK 500 2 THR A 9 -60.02 -124.43
REMARK 500 2 SER A 10 147.72 179.70
REMARK 500 2 TYR A 15 -114.76 -49.73
REMARK 500 2 CYS A 16 38.47 -150.00
REMARK 500 2 PRO A 17 29.55 -74.28
REMARK 500 2 PHE A 30 -70.30 -93.56
REMARK 500 2 ASP A 32 -28.93 -37.73
REMARK 500 2 ASP A 35 70.01 -151.14
REMARK 500 2 ILE A 49 -38.77 -25.07
REMARK 500 2 LEU A 53 -75.95 -75.95
REMARK 500 2 VAL A 56 -64.25 -147.83
REMARK 500 2 ASN A 62 85.04 -52.32
REMARK 500 2 VAL A 64 -59.33 -127.44
REMARK 500 2 VAL A 65 -101.06 -164.68
REMARK 500 2 ALA A 70 -80.52 -90.34
REMARK 500 2 SER A 72 64.35 -102.32
REMARK 500 3 VAL A 2 -92.16 -89.95
REMARK 500 3 SER A 10 164.49 179.55
REMARK 500 3 TYR A 15 -112.42 -49.26
REMARK 500 3 CYS A 16 37.58 -150.57
REMARK 500 3 MET A 18 -67.97 -95.10
REMARK 500 3 PHE A 30 -67.01 -97.19
REMARK 500 3 ASP A 32 -29.29 -37.54
REMARK 500 3 ASP A 35 78.09 -151.81
REMARK 500 3 ASP A 44 41.84 -105.27
REMARK 500 3 ILE A 49 -41.09 -23.98
REMARK 500 3 LEU A 53 -80.66 -74.43
REMARK 500 3 VAL A 56 -56.39 -149.12
REMARK 500 3 ASN A 62 83.08 -53.71
REMARK 500 3 VAL A 64 -58.86 -126.95
REMARK 500 3 VAL A 65 -100.44 -163.78
REMARK 500 3 ALA A 70 -81.20 -88.57
REMARK 500 3 SER A 72 61.78 -104.62
REMARK 500
REMARK 500 THIS ENTRY HAS 333 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 45 0.31 SIDE CHAIN
REMARK 500 1 ARG A 66 0.31 SIDE CHAIN
REMARK 500 1 ARG A 73 0.16 SIDE CHAIN
REMARK 500 2 ARG A 45 0.31 SIDE CHAIN
REMARK 500 2 ARG A 66 0.31 SIDE CHAIN
REMARK 500 2 ARG A 73 0.17 SIDE CHAIN
REMARK 500 3 ARG A 45 0.13 SIDE CHAIN
REMARK 500 3 ARG A 66 0.32 SIDE CHAIN
REMARK 500 3 ARG A 73 0.29 SIDE CHAIN
REMARK 500 4 ARG A 45 0.23 SIDE CHAIN
REMARK 500 4 ARG A 66 0.17 SIDE CHAIN
REMARK 500 4 ARG A 73 0.29 SIDE CHAIN
REMARK 500 5 ARG A 45 0.30 SIDE CHAIN
REMARK 500 5 ARG A 66 0.30 SIDE CHAIN
REMARK 500 6 ARG A 45 0.28 SIDE CHAIN
REMARK 500 6 ARG A 66 0.17 SIDE CHAIN
REMARK 500 6 ARG A 73 0.28 SIDE CHAIN
REMARK 500 7 ARG A 45 0.28 SIDE CHAIN
REMARK 500 7 ARG A 66 0.17 SIDE CHAIN
REMARK 500 7 ARG A 73 0.28 SIDE CHAIN
REMARK 500 8 ARG A 66 0.30 SIDE CHAIN
REMARK 500 8 ARG A 73 0.14 SIDE CHAIN
REMARK 500 9 ARG A 66 0.29 SIDE CHAIN
REMARK 500 9 ARG A 73 0.15 SIDE CHAIN
REMARK 500 10 ARG A 45 0.25 SIDE CHAIN
REMARK 500 10 ARG A 66 0.32 SIDE CHAIN
REMARK 500 10 ARG A 73 0.18 SIDE CHAIN
REMARK 500 11 ARG A 66 0.30 SIDE CHAIN
REMARK 500 11 ARG A 73 0.14 SIDE CHAIN
REMARK 500 12 ARG A 45 0.25 SIDE CHAIN
REMARK 500 12 ARG A 66 0.32 SIDE CHAIN
REMARK 500 12 ARG A 73 0.18 SIDE CHAIN
REMARK 500 13 ARG A 45 0.25 SIDE CHAIN
REMARK 500 13 ARG A 66 0.32 SIDE CHAIN
REMARK 500 13 ARG A 73 0.18 SIDE CHAIN
REMARK 500 14 ARG A 45 0.31 SIDE CHAIN
REMARK 500 14 ARG A 73 0.10 SIDE CHAIN
REMARK 500 15 ARG A 45 0.17 SIDE CHAIN
REMARK 500 15 ARG A 73 0.32 SIDE CHAIN
REMARK 500 16 ARG A 45 0.17 SIDE CHAIN
REMARK 500 16 ARG A 73 0.32 SIDE CHAIN
REMARK 500 17 ARG A 45 0.13 SIDE CHAIN
REMARK 500 17 ARG A 66 0.32 SIDE CHAIN
REMARK 500 17 ARG A 73 0.29 SIDE CHAIN
REMARK 500 18 ARG A 45 0.13 SIDE CHAIN
REMARK 500 18 ARG A 66 0.32 SIDE CHAIN
REMARK 500 18 ARG A 73 0.29 SIDE CHAIN
REMARK 500 19 ARG A 45 0.29 SIDE CHAIN
REMARK 500 19 ARG A 66 0.28 SIDE CHAIN
REMARK 500 19 ARG A 73 0.17 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 53 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY
REMARK 500
REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY
REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER
REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;
REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 500 I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI ANGLE
REMARK 500 7 GLU A 37 16.25
REMARK 500 7 ALA A 48 11.98
REMARK 500 7 ASP A 82 -17.25
REMARK 500 8 ASP A 82 -12.45
REMARK 500 12 ASP A 82 -12.16
REMARK 500 13 GLU A 6 -13.50
REMARK 500 13 PHE A 30 11.42
REMARK 500 13 VAL A 56 -10.17
REMARK 500 13 ASP A 82 -28.31
REMARK 500 14 ASP A 82 -12.10
REMARK 500 15 ASP A 82 -10.80
REMARK 500 16 GLU A 6 -10.55
REMARK 500 16 ALA A 48 11.76
REMARK 500 16 ILE A 61 -11.32
REMARK 500 16 ASP A 82 -13.73
REMARK 500 18 VAL A 3 -10.15
REMARK 500 18 GLU A 37 15.21
REMARK 500 18 ALA A 48 10.90
REMARK 500 18 ILE A 59 -10.35
REMARK 500 18 ASP A 82 -16.70
REMARK 500 19 ASP A 82 -12.46
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 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE
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 7 ILE A 5 24.6 L L OUTSIDE RANGE
REMARK 500 7 LYS A 38 19.2 L L OUTSIDE RANGE
REMARK 500 7 ILE A 61 45.1 L L OUTSIDE RANGE
REMARK 500 13 GLU A 6 45.5 L L OUTSIDE RANGE
REMARK 500 13 ALA A 60 46.8 L L OUTSIDE RANGE
REMARK 500 13 ILE A 61 48.3 L L OUTSIDE RANGE
REMARK 500 13 SER A 72 46.5 L L OUTSIDE RANGE
REMARK 500 13 ASP A 82 45.4 L L OUTSIDE RANGE
REMARK 500 16 ILE A 61 49.7 L L OUTSIDE RANGE
REMARK 500 18 LYS A 38 20.0 L L OUTSIDE RANGE
REMARK 500 18 ALA A 60 47.5 L L OUTSIDE RANGE
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1NHO A 1 85 UNP O26898 THIO_METTH 1 85
SEQRES 1 A 85 MET VAL VAL ASN ILE GLU VAL PHE THR SER PRO THR CYS
SEQRES 2 A 85 PRO TYR CYS PRO MET ALA ILE GLU VAL VAL ASP GLU ALA
SEQRES 3 A 85 LYS LYS GLU PHE GLY ASP LYS ILE ASP VAL GLU LYS ILE
SEQRES 4 A 85 ASP ILE MET VAL ASP ARG GLU LYS ALA ILE GLU TYR GLY
SEQRES 5 A 85 LEU MET ALA VAL PRO ALA ILE ALA ILE ASN GLY VAL VAL
SEQRES 6 A 85 ARG PHE VAL GLY ALA PRO SER ARG GLU GLU LEU PHE GLU
SEQRES 7 A 85 ALA ILE ASN ASP GLU MET GLU
HELIX 1 1 MET A 18 GLY A 31 1 14
HELIX 2 2 ASP A 44 TYR A 51 5 8
HELIX 3 3 ARG A 73 MET A 84 1 12
SHEET 1 A 4 VAL A 36 ILE A 39 0
SHEET 2 A 4 ILE A 5 PHE A 8 1 N ILE A 5 O GLU A 37
SHEET 3 A 4 ALA A 58 ALA A 60 -1 O ALA A 58 N PHE A 8
SHEET 4 A 4 ARG A 66 VAL A 68 -1 O PHE A 67 N ILE 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
MODEL 1
Complete list - r 25 2 Bytes