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HEADER LIGASE/HYDROLASE 10-APR-08 2K2Q
TITLE COMPLEX STRUCTURE OF THE EXTERNAL THIOESTERASE OF THE
TITLE 2 SURFACTIN-SYNTHETASE WITH A CARRIER DOMAIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: TYROCIDINE SYNTHETASE 3 (TYROCIDINE SYNTHETASE
COMPND 3 III);
COMPND 4 CHAIN: A;
COMPND 5 FRAGMENT: ACYL CARRIER 3 DOMAIN, UNP RESIDUES 3033-3112;
COMPND 6 ENGINEERED: YES;
COMPND 7 MOL_ID: 2;
COMPND 8 MOLECULE: SURFACTIN SYNTHETASE THIOESTERASE SUBUNIT;
COMPND 9 CHAIN: B;
COMPND 10 SYNONYM: COLD SHOCK PROTEIN CSI16;
COMPND 11 EC: 3.1.2.-;
COMPND 12 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BREVIBACILLUS PARABREVIS;
SOURCE 3 GENE: TYCC;
SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 5 EXPRESSION_SYSTEM_VECTOR: PET22;
SOURCE 6 MOL_ID: 2;
SOURCE 7 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;
SOURCE 8 GENE: SRFAD, SRFA4;
SOURCE 9 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 10 EXPRESSION_SYSTEM_VECTOR: PET
KEYWDS THIOESTERASE, A/B-HYDROLASE, NRPS, NON-RIBOSOMAL PEPTIDE
KEYWDS 2 SYNTHETASE, TYPE II THIOESTERASE, ANTIBIOTIC BIOSYNTHESIS,
KEYWDS 3 LIGASE, MULTIFUNCTIONAL ENZYME, PHOSPHOPANTETHEINE,
KEYWDS 4 CYTOPLASM, SPORULATION, STRESS RESPONSE, LIGASE/HYDROLASE
KEYWDS 5 COMPLEX
EXPDTA SOLUTION NMR
NUMMDL 18
AUTHOR A.KOGLIN,F.LOHR,F.BERNHARD,V.R.ROGOV,D.P.FRUEH,E.R.STRIETER,
AUTHOR 2 M.R.MOFID,P.GUNTERT,G.WAGNER,C.T.WALSH,M.A.MARAHIEL,V.DOTSCH
REVDAT 1 09-DEC-08 2K2Q 0
JRNL AUTH A.KOGLIN,F.LOHR,F.BERNHARD,V.V.ROGOV,D.P.FRUEH,
JRNL AUTH 2 E.R.STRIETER,M.R.MOFID,P.GUNTERT,G.WAGNER,
JRNL AUTH 3 C.T.WALSH,M.A.MARAHIEL,V.DOTSCH
JRNL TITL STRUCTURAL BASIS FOR THE SELECTIVITY OF THE
JRNL TITL 2 EXTERNAL THIOESTERASE OF THE SURFACTIN SYNTHETASE.
JRNL REF NATURE V. 454 907 2008
JRNL REFN ISSN 0028-0836
JRNL PMID 18704089
JRNL DOI 10.1038/NATURE07161
REMARK 1
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.2
REMARK 3 AUTHORS : BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2K2Q COMPLIES WITH FORMAT V. 3.20, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 25-JUN-08.
REMARK 100 THE RCSB ID CODE IS RCSB100601.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 6.8
REMARK 210 IONIC STRENGTH : 100
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.75 MM 100% 15N; 90% 2H PCP,
REMARK 210 0.70 MM 100% 2H; [1H]-FILV
REMARK 210 TEII, 25 MM POTASSIUM
REMARK 210 PHOSPHATE, 80 MM POTASSIUM
REMARK 210 CHLORIDE, 1 MM TCEP, 90% H2O/
REMARK 210 10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D 1H-15N NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 900 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 3.5, CNS 1.2, SPARKY
REMARK 210 3.111
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 18
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
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 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 26 -60.76 -128.95
REMARK 500 1 VAL A 29 -28.86 70.39
REMARK 500 1 ASP A 36 126.40 69.61
REMARK 500 1 ASN A 37 -166.46 -166.15
REMARK 500 1 SER A 45 178.94 65.04
REMARK 500 1 GLU A 58 72.10 58.87
REMARK 500 1 TYR A 59 93.61 61.52
REMARK 500 1 VAL A 61 -67.36 69.40
REMARK 500 1 GLU A 62 -77.32 -101.25
REMARK 500 1 VAL A 67 -26.22 -154.75
REMARK 500 1 LEU A 68 -62.67 -144.95
REMARK 500 1 PHE A 69 41.60 -79.69
REMARK 500 1 TYR A 80 -58.49 -126.98
REMARK 500 1 SER B 7 84.78 -164.15
REMARK 500 1 GLU B 12 -75.10 -57.54
REMARK 500 1 PHE B 19 88.14 59.20
REMARK 500 1 MET B 42 71.51 -117.97
REMARK 500 1 PRO B 48 -157.00 -79.17
REMARK 500 1 THR B 52 -72.31 -130.36
REMARK 500 1 ASN B 53 -72.32 -139.72
REMARK 500 1 GLN B 54 -162.00 -129.10
REMARK 500 1 SER B 56 -78.91 -72.20
REMARK 500 1 ILE B 58 -24.04 76.42
REMARK 500 1 LYS B 69 43.05 -99.57
REMARK 500 1 PRO B 76 -168.61 -74.79
REMARK 500 1 MET B 87 -78.50 -170.94
REMARK 500 1 ILE B 119 -154.69 -102.16
REMARK 500 1 GLN B 120 86.32 -157.80
REMARK 500 1 ARG B 121 74.92 35.27
REMARK 500 1 SER B 125 34.17 -84.22
REMARK 500 1 ILE B 137 63.61 34.62
REMARK 500 1 GLN B 138 -51.67 -129.02
REMARK 500 1 ALA B 144 41.10 -86.92
REMARK 500 1 SER B 154 26.51 -150.31
REMARK 500 1 PHE B 155 -31.89 -168.17
REMARK 500 1 PHE B 156 92.28 71.81
REMARK 500 1 SER B 180 -54.87 -161.77
REMARK 500 1 ASP B 190 -61.28 -102.49
REMARK 500 2 GLU A 5 107.52 -46.29
REMARK 500 2 GLN A 7 42.68 -81.40
REMARK 500 2 TYR A 8 68.76 -164.60
REMARK 500 2 VAL A 26 -56.84 -132.07
REMARK 500 2 LEU A 35 26.93 -156.40
REMARK 500 2 ASP A 36 116.18 66.91
REMARK 500 2 ILE A 41 -32.75 174.59
REMARK 500 2 HIS A 44 -60.26 -122.03
REMARK 500 2 SER A 45 -165.44 60.67
REMARK 500 2 LEU A 46 89.77 -153.53
REMARK 500 2 TYR A 59 110.21 66.99
REMARK 500 2 VAL A 61 -65.85 73.26
REMARK 500 2 GLU A 62 -82.15 -95.02
REMARK 500 2 VAL A 67 -39.11 -151.16
REMARK 500 2 LEU A 68 -69.12 -178.57
REMARK 500 2 ALA A 70 58.35 -93.36
REMARK 500 2 TYR A 80 -51.09 -139.40
REMARK 500 2 SER B 11 87.81 58.97
REMARK 500 2 GLU B 12 -70.90 -99.12
REMARK 500 2 PHE B 19 71.76 54.78
REMARK 500 2 PHE B 21 -162.21 -163.50
REMARK 500 2 ALA B 22 -90.15 -78.58
REMARK 500 2 ASN B 53 -78.09 -121.96
REMARK 500 2 GLN B 54 -146.71 -158.68
REMARK 500 2 LYS B 69 56.21 -103.84
REMARK 500 2 LEU B 74 -71.50 -93.42
REMARK 500 2 PRO B 76 -166.29 -68.58
REMARK 500 2 MET B 87 -52.92 -170.26
REMARK 500 2 ILE B 114 61.76 60.98
REMARK 500 2 ILE B 119 -164.38 -104.07
REMARK 500 2 ARG B 121 96.50 -20.38
REMARK 500 2 GLN B 138 -75.11 -94.99
REMARK 500 2 LEU B 139 -99.41 59.44
REMARK 500 2 SER B 154 16.42 -150.55
REMARK 500 2 PHE B 155 -33.55 -160.99
REMARK 500 2 PHE B 156 96.24 71.16
REMARK 500 2 SER B 180 -60.24 -154.57
REMARK 500 2 ALA B 197 -71.55 -95.88
REMARK 500 2 TRP B 203 29.21 49.75
REMARK 500 2 THR B 223 77.68 -117.83
REMARK 500 3 LEU A 19 -37.81 -130.36
REMARK 500 3 VAL A 26 -44.76 -141.25
REMARK 500 3 LEU A 27 -67.59 -94.71
REMARK 500 3 ASP A 36 104.90 61.96
REMARK 500 3 ASN A 37 -157.35 -151.33
REMARK 500 3 ILE A 41 -34.18 -158.73
REMARK 500 3 TYR A 59 98.41 71.98
REMARK 500 3 VAL A 61 -67.46 70.05
REMARK 500 3 GLU A 62 -60.57 -127.83
REMARK 500 3 PRO A 64 48.30 -87.86
REMARK 500 3 LYS A 66 99.01 59.58
REMARK 500 3 VAL A 67 -52.39 -174.25
REMARK 500 3 LEU A 68 -59.37 -170.46
REMARK 500 3 ALA A 70 15.86 -152.12
REMARK 500 3 TYR A 80 -46.33 -138.87
REMARK 500 3 SER B 7 68.81 -159.74
REMARK 500 3 SER B 11 72.74 43.83
REMARK 500 3 GLU B 12 -67.52 -94.68
REMARK 500 3 CYS B 18 76.24 -107.62
REMARK 500 3 PHE B 19 93.99 59.84
REMARK 500 3 MET B 42 42.70 -141.18
REMARK 500 3 HIS B 50 -165.72 -160.05
REMARK 500 3 THR B 52 -74.66 -79.50
REMARK 500 3 ASN B 53 -62.52 -134.83
REMARK 500 3 GLN B 54 -156.96 -147.50
REMARK 500 3 ARG B 75 135.67 -172.12
REMARK 500 3 PRO B 76 -172.69 -69.79
REMARK 500 3 MET B 87 -45.83 -176.81
REMARK 500 3 ARG B 121 114.07 -34.41
REMARK 500 3 ILE B 137 42.51 36.26
REMARK 500 3 ASN B 149 -46.78 -167.25
REMARK 500 3 PHE B 156 90.62 64.24
REMARK 500 3 GLN B 177 60.18 60.96
REMARK 500 3 SER B 180 -58.79 -158.15
REMARK 500 3 GLN B 222 -73.98 -141.93
REMARK 500 4 GLU A 5 99.66 -60.67
REMARK 500 4 ILE A 22 -67.67 -91.41
REMARK 500 4 ASP A 36 108.20 66.31
REMARK 500 4 HIS A 44 -26.90 -164.43
REMARK 500 4 SER A 45 172.90 67.78
REMARK 500 4 TYR A 59 85.80 65.02
REMARK 500 4 VAL A 61 -64.59 73.15
REMARK 500 4 GLU A 62 -73.53 -119.44
REMARK 500 4 VAL A 67 -51.73 -156.61
REMARK 500 4 LEU A 68 -74.32 -161.04
REMARK 500 4 ALA A 70 -31.69 -167.57
REMARK 500 4 TYR A 80 -71.62 -142.54
REMARK 500 4 SER B 7 77.73 -158.55
REMARK 500 4 SER B 11 74.23 45.18
REMARK 500 4 GLU B 12 -78.48 -91.81
REMARK 500 4 CYS B 18 75.96 -113.65
REMARK 500 4 PHE B 19 72.94 56.33
REMARK 500 4 PHE B 21 -138.61 -86.60
REMARK 500 4 GLU B 39 80.52 52.86
REMARK 500 4 THR B 52 -89.49 -76.73
REMARK 500 4 ASN B 53 -59.97 -156.86
REMARK 500 4 SER B 56 -82.52 -80.03
REMARK 500 4 LEU B 74 -75.18 -102.89
REMARK 500 4 PRO B 76 -165.65 -71.01
REMARK 500 4 MET B 87 -50.43 -168.32
REMARK 500 4 PRO B 117 37.76 -73.70
REMARK 500 4 ARG B 121 102.30 -27.56
REMARK 500 4 ILE B 137 16.30 48.94
REMARK 500 4 LEU B 139 -108.82 49.56
REMARK 500 4 GLU B 145 42.35 -98.14
REMARK 500 4 SER B 154 30.10 -147.73
REMARK 500 4 PHE B 155 -30.17 -167.04
REMARK 500 4 PHE B 156 83.03 63.98
REMARK 500 4 SER B 180 -54.96 -157.14
REMARK 500 4 ASP B 190 -72.75 -79.17
REMARK 500 4 ASP B 213 -86.61 -149.00
REMARK 500 4 HIS B 216 23.53 -145.96
REMARK 500 4 LEU B 219 78.21 -107.11
REMARK 500 4 THR B 223 46.03 -101.86
REMARK 500 5 SER A 30 -42.17 -143.90
REMARK 500 5 LEU A 35 25.92 -150.60
REMARK 500 5 ASP A 36 135.38 70.81
REMARK 500 5 ILE A 41 -38.11 -177.32
REMARK 500 5 SER A 45 165.88 66.14
REMARK 500 5 ALA A 48 2.22 -66.86
REMARK 500 5 TYR A 59 93.13 67.57
REMARK 500 5 VAL A 61 -59.20 70.86
REMARK 500 5 GLU A 62 -78.15 -110.69
REMARK 500 5 LYS A 66 80.87 60.40
REMARK 500 5 VAL A 67 -54.37 -156.89
REMARK 500 5 LEU A 68 -63.28 -177.10
REMARK 500 5 PHE A 69 40.40 -77.32
REMARK 500 5 ALA A 70 21.01 -154.66
REMARK 500 5 SER B 7 68.43 -165.40
REMARK 500 5 GLU B 12 -83.39 -76.92
REMARK 500 5 PHE B 19 88.14 76.07
REMARK 500 5 PHE B 21 -159.89 -99.29
REMARK 500 5 ALA B 22 -108.12 -72.32
REMARK 500 5 HIS B 50 -162.32 -164.68
REMARK 500 5 ASN B 53 -72.11 -155.43
REMARK 500 5 GLN B 54 -157.16 -144.30
REMARK 500 5 SER B 56 -73.73 -76.36
REMARK 500 5 ILE B 58 -8.09 75.46
REMARK 500 5 LEU B 72 129.34 -176.39
REMARK 500 5 LEU B 74 -71.22 -74.45
REMARK 500 5 MET B 87 -57.23 -174.71
REMARK 500 5 ARG B 121 96.01 -24.78
REMARK 500 5 SER B 125 40.32 -86.66
REMARK 500 5 ILE B 137 63.64 35.42
REMARK 500 5 GLU B 151 41.78 -76.62
REMARK 500 5 VAL B 152 -60.01 -148.98
REMARK 500 5 SER B 154 26.26 -147.05
REMARK 500 5 PHE B 155 -25.96 -165.21
REMARK 500 5 PHE B 156 90.48 61.80
REMARK 500 5 LEU B 172 -169.19 -101.35
REMARK 500 5 SER B 180 -56.31 -157.55
REMARK 500 6 GLU A 5 108.26 -50.42
REMARK 500 6 VAL A 26 -51.73 -128.68
REMARK 500 6 LEU A 35 22.98 -154.44
REMARK 500 6 ASP A 36 118.33 67.71
REMARK 500 6 ASN A 37 -169.31 -164.35
REMARK 500 6 ILE A 41 -29.22 -168.36
REMARK 500 6 SER A 45 171.88 64.56
REMARK 500 6 GLU A 58 76.34 58.07
REMARK 500 6 TYR A 59 94.68 66.55
REMARK 500 6 VAL A 61 -80.08 67.28
REMARK 500 6 GLU A 62 -62.54 -120.87
REMARK 500 6 PRO A 64 52.85 -93.01
REMARK 500 6 LYS A 66 72.70 55.79
REMARK 500 6 VAL A 67 -47.07 -159.44
REMARK 500 6 LEU A 68 -68.77 -167.88
REMARK 500 6 SER B 7 62.27 -158.42
REMARK 500 6 SER B 11 78.91 54.48
REMARK 500 6 GLU B 12 -80.02 -108.31
REMARK 500 6 PHE B 19 93.35 66.02
REMARK 500 6 ALA B 22 -147.92 -86.70
REMARK 500 6 GLU B 39 71.90 52.48
REMARK 500 6 MET B 42 43.58 -145.02
REMARK 500 6 THR B 52 -72.92 -72.24
REMARK 500 6 ASN B 53 -49.23 -152.38
REMARK 500 6 SER B 56 -109.27 -71.66
REMARK 500 6 ILE B 58 77.85 57.82
REMARK 500 6 LEU B 74 -65.98 -96.12
REMARK 500 6 ARG B 75 138.92 -172.23
REMARK 500 6 PRO B 76 -171.72 -66.55
REMARK 500 6 SER B 86 43.48 -77.06
REMARK 500 6 ARG B 121 99.39 -26.81
REMARK 500 6 SER B 125 36.99 -81.17
REMARK 500 6 ILE B 137 51.73 36.63
REMARK 500 6 GLN B 138 -74.62 -107.84
REMARK 500 6 LEU B 139 -92.75 60.24
REMARK 500 6 GLU B 151 39.71 -77.49
REMARK 500 6 VAL B 152 -67.80 -144.83
REMARK 500 6 SER B 154 25.19 -150.23
REMARK 500 6 PHE B 155 -30.25 -162.82
REMARK 500 6 PHE B 156 91.22 64.84
REMARK 500 6 GLN B 179 104.02 -161.62
REMARK 500 6 SER B 180 -60.24 -155.29
REMARK 500 6 LYS B 191 84.84 -150.06
REMARK 500 6 ALA B 197 -82.35 -87.73
REMARK 500 7 PRO A 11 -164.49 -76.05
REMARK 500 7 LEU A 19 -56.27 -153.78
REMARK 500 7 TRP A 23 -51.02 -121.18
REMARK 500 7 VAL A 26 -60.91 -138.88
REMARK 500 7 LEU A 35 24.69 -158.45
REMARK 500 7 ASP A 36 119.42 68.89
REMARK 500 7 SER A 45 129.06 71.90
REMARK 500 7 TYR A 59 101.14 69.16
REMARK 500 7 VAL A 61 -65.49 71.67
REMARK 500 7 GLU A 62 -66.43 -143.90
REMARK 500 7 LYS A 66 87.70 52.16
REMARK 500 7 VAL A 67 -46.65 -168.72
REMARK 500 7 LEU A 68 -47.01 -173.74
REMARK 500 7 GLN A 71 118.19 175.86
REMARK 500 7 THR A 73 73.50 -107.07
REMARK 500 7 TYR A 80 -46.65 -138.35
REMARK 500 7 SER B 7 43.28 -150.54
REMARK 500 7 GLU B 12 -73.71 -67.76
REMARK 500 7 PHE B 19 86.93 60.76
REMARK 500 7 ALA B 22 -88.46 -76.46
REMARK 500 7 HIS B 50 -60.83 -155.43
REMARK 500 7 ASN B 53 -52.14 -169.81
REMARK 500 7 PRO B 76 -166.84 -69.92
REMARK 500 7 ARG B 78 -58.18 -124.69
REMARK 500 7 SER B 86 96.70 -64.44
REMARK 500 7 MET B 87 -55.61 -169.40
REMARK 500 7 ARG B 121 96.90 -24.99
REMARK 500 7 SER B 125 37.28 -86.84
REMARK 500 7 ILE B 137 24.00 45.18
REMARK 500 7 LEU B 139 -96.73 56.81
REMARK 500 7 VAL B 152 -62.59 -123.34
REMARK 500 7 SER B 154 23.05 -148.59
REMARK 500 7 PHE B 155 -27.09 -161.58
REMARK 500 7 PHE B 156 76.30 64.01
REMARK 500 7 LEU B 172 -165.87 -105.69
REMARK 500 7 LEU B 175 36.55 -145.94
REMARK 500 7 GLN B 179 106.45 -165.94
REMARK 500 7 SER B 180 -57.10 -156.97
REMARK 500 7 LEU B 188 49.24 38.54
REMARK 500 7 ALA B 197 -70.65 -59.50
REMARK 500 8 GLU A 5 107.04 -59.33
REMARK 500 8 VAL A 26 -58.69 -130.44
REMARK 500 8 SER A 30 -27.63 -147.32
REMARK 500 8 ILE A 32 -159.78 -98.63
REMARK 500 8 ILE A 34 55.65 -104.08
REMARK 500 8 ASP A 36 134.47 73.67
REMARK 500 8 ASN A 37 -174.27 -173.51
REMARK 500 8 PHE A 39 -77.62 -80.92
REMARK 500 8 ILE A 41 -29.48 172.76
REMARK 500 8 SER A 45 -166.86 62.81
REMARK 500 8 LYS A 47 -177.92 169.42
REMARK 500 8 TYR A 59 95.32 66.49
REMARK 500 8 VAL A 61 -72.94 69.71
REMARK 500 8 GLU A 62 -93.96 -93.27
REMARK 500 8 LYS A 66 74.68 51.69
REMARK 500 8 VAL A 67 -53.90 -158.42
REMARK 500 8 LEU A 68 -65.76 -165.45
REMARK 500 8 TYR A 80 -53.42 -140.74
REMARK 500 8 SER B 7 108.51 -169.23
REMARK 500 8 SER B 11 104.98 62.91
REMARK 500 8 GLU B 12 -70.81 -122.25
REMARK 500 8 PHE B 19 96.27 66.18
REMARK 500 8 ALA B 22 -143.89 -84.51
REMARK 500 8 HIS B 50 -165.87 -122.07
REMARK 500 8 THR B 52 -77.32 -75.57
REMARK 500 8 ASN B 53 -58.13 -159.49
REMARK 500 8 ALA B 57 15.52 59.54
REMARK 500 8 LYS B 69 49.26 -96.73
REMARK 500 8 LEU B 72 113.87 -163.31
REMARK 500 8 MET B 87 -48.26 -177.48
REMARK 500 8 PRO B 117 32.41 -74.22
REMARK 500 8 ARG B 121 104.20 -27.39
REMARK 500 8 SER B 125 28.65 -79.36
REMARK 500 8 ILE B 136 -35.51 -132.00
REMARK 500 8 ILE B 137 47.69 33.85
REMARK 500 8 GLU B 151 27.04 -77.05
REMARK 500 8 VAL B 152 -67.38 -135.49
REMARK 500 8 SER B 154 22.47 -148.05
REMARK 500 8 PHE B 155 -26.42 -155.61
REMARK 500 8 PHE B 156 86.14 63.40
REMARK 500 8 LEU B 172 -166.68 -102.00
REMARK 500 8 LEU B 175 24.55 -144.04
REMARK 500 8 SER B 180 -57.28 -160.66
REMARK 500 8 ASP B 190 -85.50 -103.19
REMARK 500 9 PRO A 11 -162.09 -79.18
REMARK 500 9 TRP A 23 -61.37 -123.18
REMARK 500 9 VAL A 26 -59.91 -129.94
REMARK 500 9 SER A 30 -23.62 -151.79
REMARK 500 9 LEU A 35 15.31 -145.39
REMARK 500 9 ASP A 36 122.25 69.04
REMARK 500 9 SER A 45 173.61 68.27
REMARK 500 9 LEU A 46 -5.66 -146.91
REMARK 500 9 LYS A 47 -153.23 -121.97
REMARK 500 9 HIS A 56 36.90 -78.81
REMARK 500 9 ARG A 57 3.42 -155.61
REMARK 500 9 TYR A 59 106.83 67.39
REMARK 500 9 VAL A 61 -70.21 71.05
REMARK 500 9 GLU A 62 -82.72 -102.34
REMARK 500 9 LYS A 66 87.77 52.03
REMARK 500 9 VAL A 67 -51.11 -163.73
REMARK 500 9 LEU A 68 -72.11 -151.63
REMARK 500 9 PHE A 69 40.14 -78.64
REMARK 500 9 LEU B 4 112.83 -161.29
REMARK 500 9 GLU B 12 -77.39 -78.15
REMARK 500 9 CYS B 18 78.17 -113.11
REMARK 500 9 PHE B 19 86.50 58.53
REMARK 500 9 PHE B 21 -167.82 -123.71
REMARK 500 9 ALA B 22 -93.76 -73.82
REMARK 500 9 PRO B 47 109.54 -46.91
REMARK 500 9 PRO B 48 49.16 -96.57
REMARK 500 9 THR B 52 -75.49 -129.03
REMARK 500 9 ASN B 53 -59.33 -156.31
REMARK 500 9 SER B 56 -78.21 -69.42
REMARK 500 9 ILE B 58 -2.01 72.56
REMARK 500 9 LEU B 74 -73.23 -77.57
REMARK 500 9 ARG B 75 136.51 -170.88
REMARK 500 9 PRO B 79 98.02 -68.78
REMARK 500 9 MET B 87 -54.92 -175.86
REMARK 500 9 PRO B 117 48.64 -74.18
REMARK 500 9 ARG B 121 99.34 -17.65
REMARK 500 9 SER B 125 39.15 -82.23
REMARK 500 9 HIS B 126 -75.33 -75.68
REMARK 500 9 ILE B 137 71.92 30.73
REMARK 500 9 GLN B 138 -70.69 -120.90
REMARK 500 9 GLU B 151 43.43 -76.89
REMARK 500 9 VAL B 152 -56.35 -138.46
REMARK 500 9 SER B 154 23.93 -149.91
REMARK 500 9 PHE B 155 -23.74 -166.69
REMARK 500 9 PHE B 156 79.51 60.65
REMARK 500 9 GLN B 179 98.16 -161.81
REMARK 500 9 SER B 180 -58.74 -153.37
REMARK 500 9 ASP B 190 -70.63 -85.76
REMARK 500 9 ALA B 197 -72.68 -74.61
REMARK 500 10 GLU A 5 97.78 -68.81
REMARK 500 10 PRO A 11 -164.29 -79.30
REMARK 500 10 ILE A 22 -72.61 -106.29
REMARK 500 10 LEU A 27 -80.10 -131.31
REMARK 500 10 ASP A 36 115.23 67.21
REMARK 500 10 ASN A 37 -164.23 -166.02
REMARK 500 10 ILE A 41 -39.97 -137.42
REMARK 500 10 SER A 45 -149.95 47.65
REMARK 500 10 TYR A 59 102.36 66.92
REMARK 500 10 VAL A 61 -66.67 72.43
REMARK 500 10 GLU A 62 -66.71 -123.90
REMARK 500 10 LYS A 66 107.82 62.93
REMARK 500 10 VAL A 67 -42.14 -174.40
REMARK 500 10 LEU A 68 -54.54 -167.57
REMARK 500 10 PHE A 69 35.07 -77.95
REMARK 500 10 ALA A 70 5.75 -151.41
REMARK 500 10 TYR A 80 -56.80 -140.61
REMARK 500 10 SER B 7 81.92 -163.50
REMARK 500 10 PHE B 19 76.12 53.21
REMARK 500 10 PHE B 21 -96.50 -96.51
REMARK 500 10 ALA B 22 -87.96 -134.90
REMARK 500 10 PRO B 48 52.40 -92.66
REMARK 500 10 THR B 52 -75.58 -63.75
REMARK 500 10 ASN B 53 -64.46 -156.12
REMARK 500 10 SER B 56 -79.76 -65.19
REMARK 500 10 LYS B 69 49.90 -93.42
REMARK 500 10 LEU B 72 143.30 -172.47
REMARK 500 10 ARG B 75 130.99 -176.70
REMARK 500 10 GLN B 107 97.75 -67.18
REMARK 500 10 PRO B 117 42.96 -73.69
REMARK 500 10 ARG B 121 91.78 -3.59
REMARK 500 10 SER B 125 35.45 -82.29
REMARK 500 10 ILE B 137 61.99 29.68
REMARK 500 10 ALA B 144 49.76 -90.59
REMARK 500 10 VAL B 152 -54.59 -129.86
REMARK 500 10 SER B 154 20.94 -148.28
REMARK 500 10 PHE B 155 -20.64 -154.44
REMARK 500 10 PHE B 156 82.82 61.31
REMARK 500 10 GLN B 169 31.53 70.57
REMARK 500 10 LEU B 175 23.41 -147.67
REMARK 500 10 GLN B 179 103.96 -168.45
REMARK 500 10 SER B 180 -58.01 -154.15
REMARK 500 10 ASP B 190 -72.63 -77.91
REMARK 500 10 ALA B 197 -70.07 -98.19
REMARK 500 10 HIS B 216 -26.95 -157.62
REMARK 500 11 TYR A 8 52.90 -94.06
REMARK 500 11 ARG A 25 25.27 -75.83
REMARK 500 11 VAL A 26 -50.29 -134.51
REMARK 500 11 ASP A 36 132.83 72.03
REMARK 500 11 SER A 45 171.63 67.03
REMARK 500 11 LEU A 46 89.26 -164.67
REMARK 500 11 LYS A 47 -170.07 -177.38
REMARK 500 11 ALA A 53 -70.79 -114.23
REMARK 500 11 TYR A 59 95.05 66.17
REMARK 500 11 VAL A 61 -69.57 69.80
REMARK 500 11 GLU A 62 -78.89 -103.28
REMARK 500 11 PRO A 64 48.97 -85.90
REMARK 500 11 VAL A 67 -58.05 -166.41
REMARK 500 11 LEU A 68 -65.85 -157.29
REMARK 500 11 ALA A 70 20.16 -158.73
REMARK 500 11 TYR A 80 -54.22 -135.63
REMARK 500 11 SER B 7 46.00 -156.25
REMARK 500 11 ALA B 10 19.80 59.07
REMARK 500 11 CYS B 18 75.67 -112.13
REMARK 500 11 PHE B 19 93.32 62.09
REMARK 500 11 ALA B 22 -99.38 -75.65
REMARK 500 11 MET B 42 46.46 -143.52
REMARK 500 11 HIS B 50 -168.72 -169.64
REMARK 500 11 THR B 52 -84.82 -75.18
REMARK 500 11 ASN B 53 -68.90 -107.92
REMARK 500 11 SER B 56 -71.35 -66.18
REMARK 500 11 ILE B 58 73.19 63.49
REMARK 500 11 LYS B 69 47.47 -105.91
REMARK 500 11 PRO B 76 -176.84 -66.20
REMARK 500 11 MET B 87 -58.13 -173.56
REMARK 500 11 ILE B 119 -161.16 -100.44
REMARK 500 11 ARG B 121 101.77 -25.93
REMARK 500 11 ILE B 137 56.77 37.70
REMARK 500 11 GLN B 138 -61.84 -107.43
REMARK 500 11 LEU B 139 -141.06 56.15
REMARK 500 11 PRO B 143 49.46 -82.60
REMARK 500 11 VAL B 147 20.49 -141.74
REMARK 500 11 GLU B 151 46.33 -78.32
REMARK 500 11 PHE B 155 -23.16 -173.81
REMARK 500 11 PHE B 156 93.03 67.13
REMARK 500 11 LEU B 172 -157.37 -87.71
REMARK 500 11 LEU B 175 32.99 -144.55
REMARK 500 11 SER B 180 -59.60 -166.65
REMARK 500 11 ALA B 197 -73.06 -106.45
REMARK 500 12 GLU A 5 105.04 -59.99
REMARK 500 12 PRO A 11 -151.92 -76.98
REMARK 500 12 TRP A 23 -67.61 -104.56
REMARK 500 12 VAL A 26 -54.11 -134.58
REMARK 500 12 LEU A 35 26.73 -142.53
REMARK 500 12 ASP A 36 122.77 68.82
REMARK 500 12 ILE A 41 -27.13 174.68
REMARK 500 12 SER A 45 -118.73 54.19
REMARK 500 12 LEU A 46 92.52 -161.12
REMARK 500 12 TYR A 59 102.46 63.64
REMARK 500 12 VAL A 61 -68.71 68.34
REMARK 500 12 GLU A 62 -73.16 -113.69
REMARK 500 12 LYS A 66 78.40 52.33
REMARK 500 12 VAL A 67 -48.82 -163.66
REMARK 500 12 LEU A 68 -71.19 -173.94
REMARK 500 12 ALA A 70 44.39 -95.60
REMARK 500 12 TYR A 80 -105.98 -102.61
REMARK 500 12 PHE B 19 81.64 52.80
REMARK 500 12 ALA B 22 -92.45 -60.93
REMARK 500 12 PRO B 48 46.34 -77.29
REMARK 500 12 ASN B 53 -74.06 -54.99
REMARK 500 12 SER B 56 -73.06 -96.89
REMARK 500 12 LYS B 69 46.34 -103.87
REMARK 500 12 LEU B 74 -81.61 -85.84
REMARK 500 12 PRO B 76 -173.34 -69.38
REMARK 500 12 MET B 87 -56.23 -172.70
REMARK 500 12 LYS B 122 -159.78 -156.25
REMARK 500 12 ILE B 137 58.66 37.61
REMARK 500 12 GLN B 138 -72.51 -103.88
REMARK 500 12 SER B 154 28.23 -153.42
REMARK 500 12 PHE B 155 -33.27 -171.56
REMARK 500 12 PHE B 156 88.23 68.84
REMARK 500 12 LEU B 175 42.32 -149.67
REMARK 500 12 SER B 180 -58.17 -158.16
REMARK 500 13 GLN A 7 38.29 -85.59
REMARK 500 13 TYR A 8 66.67 -158.22
REMARK 500 13 VAL A 26 -68.18 -131.68
REMARK 500 13 LEU A 35 21.88 -155.66
REMARK 500 13 ASP A 36 116.54 71.02
REMARK 500 13 ILE A 41 -40.67 -173.83
REMARK 500 13 SER A 45 165.87 67.92
REMARK 500 13 LEU A 46 32.35 -140.93
REMARK 500 13 LYS A 47 -156.28 -141.69
REMARK 500 13 TYR A 59 103.10 64.98
REMARK 500 13 VAL A 61 -72.19 69.96
REMARK 500 13 LYS A 66 102.56 63.19
REMARK 500 13 VAL A 67 -51.71 -166.04
REMARK 500 13 LEU A 68 -78.16 -161.40
REMARK 500 13 ALA A 70 -49.83 -159.30
REMARK 500 13 TYR A 80 -60.23 -130.27
REMARK 500 13 VAL A 81 54.63 -100.12
REMARK 500 13 SER B 11 82.19 61.52
REMARK 500 13 GLU B 12 -75.13 -101.74
REMARK 500 13 PHE B 19 85.94 57.66
REMARK 500 13 PHE B 21 -147.62 -158.62
REMARK 500 13 ALA B 22 -94.67 -67.94
REMARK 500 13 GLU B 39 78.96 53.52
REMARK 500 13 GLN B 54 -70.21 -54.96
REMARK 500 13 SER B 56 -67.55 -100.58
REMARK 500 13 LYS B 69 46.85 -91.69
REMARK 500 13 LEU B 74 -80.52 -119.85
REMARK 500 13 PRO B 76 -162.31 -73.13
REMARK 500 13 MET B 87 -53.83 -178.52
REMARK 500 13 ARG B 121 94.53 -26.64
REMARK 500 13 SER B 125 33.97 -84.30
REMARK 500 13 ILE B 137 70.70 36.38
REMARK 500 13 GLN B 138 -63.83 -102.28
REMARK 500 13 PRO B 143 47.11 -89.41
REMARK 500 13 GLU B 145 29.14 -142.39
REMARK 500 13 VAL B 152 -54.96 -132.51
REMARK 500 13 SER B 154 28.75 -148.62
REMARK 500 13 PHE B 155 -26.42 -159.20
REMARK 500 13 PHE B 156 77.75 59.34
REMARK 500 13 LEU B 175 32.10 -145.74
REMARK 500 13 GLN B 179 98.51 -160.74
REMARK 500 13 SER B 180 -56.57 -151.77
REMARK 500 13 LEU B 188 52.01 36.47
REMARK 500 13 ALA B 197 -75.65 -66.40
REMARK 500 14 GLU A 5 105.81 -53.18
REMARK 500 14 ASN A 13 -158.84 -146.30
REMARK 500 14 VAL A 26 -50.59 -137.85
REMARK 500 14 LEU A 35 19.65 -152.22
REMARK 500 14 ASP A 36 128.27 71.77
REMARK 500 14 ASN A 37 -168.59 -162.89
REMARK 500 14 ILE A 41 -38.28 176.38
REMARK 500 14 SER A 45 160.03 72.21
REMARK 500 14 LEU A 46 59.54 -118.67
REMARK 500 14 ARG A 57 19.66 -140.29
REMARK 500 14 TYR A 59 101.14 69.47
REMARK 500 14 VAL A 61 -59.22 72.72
REMARK 500 14 GLU A 62 -68.32 -123.98
REMARK 500 14 LYS A 66 76.61 52.86
REMARK 500 14 VAL A 67 -52.26 -153.01
REMARK 500 14 LEU A 68 -61.75 -171.68
REMARK 500 14 PHE A 69 42.37 -78.76
REMARK 500 14 ALA A 70 30.43 -154.25
REMARK 500 14 TYR A 80 -70.89 -137.05
REMARK 500 14 SER B 7 84.88 -165.79
REMARK 500 14 GLU B 12 -93.02 -73.07
REMARK 500 14 PHE B 19 80.26 60.93
REMARK 500 14 ALA B 22 -87.52 -61.46
REMARK 500 14 MET B 42 72.67 -113.49
REMARK 500 14 THR B 52 -80.06 -73.60
REMARK 500 14 ASN B 53 -56.88 -130.52
REMARK 500 14 SER B 56 -73.54 -63.19
REMARK 500 14 ILE B 58 -0.79 70.58
REMARK 500 14 LYS B 69 47.19 -101.15
REMARK 500 14 SER B 86 97.16 -65.08
REMARK 500 14 MET B 87 33.52 -166.03
REMARK 500 14 ALA B 108 -58.81 -121.11
REMARK 500 14 ARG B 121 101.02 -33.93
REMARK 500 14 GLN B 131 9.22 -67.76
REMARK 500 14 ILE B 136 -38.81 -133.52
REMARK 500 14 VAL B 152 -64.32 -156.29
REMARK 500 14 SER B 154 21.45 -147.59
REMARK 500 14 PHE B 155 -29.94 -161.34
REMARK 500 14 PHE B 156 88.87 65.00
REMARK 500 14 GLN B 179 102.03 -169.60
REMARK 500 14 SER B 180 -58.56 -156.00
REMARK 500 14 ASP B 189 32.61 -75.62
REMARK 500 14 ASP B 190 -57.92 -133.57
REMARK 500 14 TRP B 203 17.90 55.23
REMARK 500 15 PRO A 11 -167.94 -77.23
REMARK 500 15 ARG A 25 11.74 -67.54
REMARK 500 15 VAL A 26 -57.50 -125.04
REMARK 500 15 LEU A 35 20.45 -147.84
REMARK 500 15 ASP A 36 138.43 69.23
REMARK 500 15 ASN A 37 -163.64 -170.73
REMARK 500 15 ILE A 41 -34.15 -176.14
REMARK 500 15 SER A 45 -161.75 53.37
REMARK 500 15 GLU A 58 61.49 60.04
REMARK 500 15 TYR A 59 99.85 62.19
REMARK 500 15 VAL A 61 -66.90 70.37
REMARK 500 15 GLU A 62 -86.64 -96.10
REMARK 500 15 LYS A 66 70.83 56.92
REMARK 500 15 VAL A 67 -46.08 -166.96
REMARK 500 15 LEU A 68 -69.27 -169.69
REMARK 500 15 PHE A 69 39.19 -77.87
REMARK 500 15 ALA A 70 22.78 -158.86
REMARK 500 15 TYR A 80 -50.24 -138.50
REMARK 500 15 VAL A 81 39.41 -90.75
REMARK 500 15 SER B 7 55.40 -155.06
REMARK 500 15 GLU B 12 -73.49 -81.28
REMARK 500 15 PHE B 19 88.18 59.53
REMARK 500 15 ALA B 22 -80.03 -81.97
REMARK 500 15 GLN B 37 -167.36 -107.33
REMARK 500 15 THR B 52 -84.53 -76.68
REMARK 500 15 ASN B 53 -47.35 -161.24
REMARK 500 15 SER B 56 -78.24 -58.79
REMARK 500 15 LEU B 74 -70.62 -89.73
REMARK 500 15 SER B 86 109.75 -57.34
REMARK 500 15 MET B 87 -53.84 -176.07
REMARK 500 15 ARG B 121 107.01 -31.65
REMARK 500 15 SER B 125 35.85 -84.35
REMARK 500 15 ILE B 137 -25.56 61.23
REMARK 500 15 LEU B 139 -108.40 58.01
REMARK 500 15 MET B 142 71.67 -158.83
REMARK 500 15 SER B 154 -0.86 -140.25
REMARK 500 15 PHE B 155 -24.46 -151.48
REMARK 500 15 PHE B 156 89.70 65.09
REMARK 500 15 LEU B 172 -159.84 -95.86
REMARK 500 15 SER B 180 -57.75 -160.54
REMARK 500 15 ASP B 190 -75.37 -85.59
REMARK 500 16 GLU A 5 103.13 -56.97
REMARK 500 16 GLN A 7 37.69 -81.88
REMARK 500 16 TYR A 8 80.68 -155.42
REMARK 500 16 LYS A 18 39.45 -82.89
REMARK 500 16 LEU A 19 -53.54 -145.58
REMARK 500 16 LEU A 35 18.88 -148.41
REMARK 500 16 ASP A 36 116.27 69.57
REMARK 500 16 SER A 45 165.92 68.44
REMARK 500 16 TYR A 59 106.88 68.64
REMARK 500 16 VAL A 61 -71.16 72.66
REMARK 500 16 GLU A 62 -61.08 -130.84
REMARK 500 16 LEU A 65 99.34 -55.97
REMARK 500 16 VAL A 67 -38.77 -155.36
REMARK 500 16 LEU A 68 -123.34 -128.85
REMARK 500 16 PRO A 72 39.75 -73.56
REMARK 500 16 THR A 73 76.22 -153.44
REMARK 500 16 TYR A 80 -50.77 -135.10
REMARK 500 16 SER B 7 94.77 -173.26
REMARK 500 16 SER B 11 78.85 54.04
REMARK 500 16 GLU B 12 -80.86 -98.24
REMARK 500 16 PHE B 19 75.46 54.86
REMARK 500 16 ALA B 22 -96.21 -92.91
REMARK 500 16 MET B 42 75.37 -108.78
REMARK 500 16 ASN B 53 -59.42 -166.93
REMARK 500 16 LYS B 69 55.54 -108.20
REMARK 500 16 LEU B 74 -65.10 -90.07
REMARK 500 16 PRO B 79 99.98 -67.37
REMARK 500 16 SER B 86 97.42 -69.40
REMARK 500 16 MET B 87 -45.82 -174.02
REMARK 500 16 PRO B 117 38.88 -73.10
REMARK 500 16 ARG B 121 101.46 -32.71
REMARK 500 16 SER B 125 35.70 -82.63
REMARK 500 16 ILE B 137 69.42 28.77
REMARK 500 16 VAL B 152 -62.51 -122.62
REMARK 500 16 SER B 154 22.08 -148.10
REMARK 500 16 PHE B 155 -13.25 -151.56
REMARK 500 16 PHE B 156 74.55 57.42
REMARK 500 16 LEU B 175 47.71 -156.31
REMARK 500 16 GLN B 179 103.49 -165.60
REMARK 500 16 SER B 180 -56.63 -156.70
REMARK 500 17 TRP A 23 -64.32 -97.80
REMARK 500 17 ARG A 25 1.42 -60.83
REMARK 500 17 VAL A 26 -56.47 -127.76
REMARK 500 17 ILE A 34 56.99 -93.97
REMARK 500 17 ASP A 36 135.85 72.81
REMARK 500 17 ASN A 37 -165.04 -170.06
REMARK 500 17 ILE A 41 -37.14 -176.40
REMARK 500 17 TYR A 59 99.86 61.82
REMARK 500 17 VAL A 61 -65.40 72.29
REMARK 500 17 GLU A 62 -63.17 -135.68
REMARK 500 17 LYS A 66 98.40 56.23
REMARK 500 17 VAL A 67 -51.39 -161.22
REMARK 500 17 LEU A 68 -52.03 178.43
REMARK 500 17 TYR A 80 -63.25 -143.87
REMARK 500 17 SER B 7 60.28 -157.28
REMARK 500 17 SER B 11 147.11 67.39
REMARK 500 17 GLU B 12 -95.14 -174.13
REMARK 500 17 PHE B 19 82.02 59.25
REMARK 500 17 GLU B 39 78.31 57.69
REMARK 500 17 THR B 52 -160.26 -109.96
REMARK 500 17 GLN B 54 -159.31 -168.95
REMARK 500 17 ILE B 58 65.76 65.53
REMARK 500 17 GLU B 59 6.69 -150.93
REMARK 500 17 LYS B 69 50.88 -95.79
REMARK 500 17 PRO B 79 109.38 -57.68
REMARK 500 17 ARG B 121 90.51 -5.44
REMARK 500 17 GLN B 138 -71.35 -129.33
REMARK 500 17 LEU B 139 79.58 75.21
REMARK 500 17 GLU B 145 43.64 -74.34
REMARK 500 17 SER B 154 18.02 -150.39
REMARK 500 17 PHE B 155 -34.40 -160.94
REMARK 500 17 PHE B 156 93.59 71.52
REMARK 500 17 ASP B 163 -72.05 -57.31
REMARK 500 17 LEU B 172 -146.10 -96.60
REMARK 500 17 LEU B 175 22.11 -145.85
REMARK 500 17 SER B 180 -62.09 -156.48
REMARK 500 17 ASP B 190 -72.59 -85.56
REMARK 500 17 ALA B 197 -70.45 -64.66
REMARK 500 18 GLU A 5 102.59 -49.39
REMARK 500 18 ILE A 22 -50.34 -121.91
REMARK 500 18 VAL A 26 -53.64 -135.00
REMARK 500 18 ILE A 32 -161.18 -104.33
REMARK 500 18 LEU A 35 15.97 -146.46
REMARK 500 18 ASP A 36 128.93 72.07
REMARK 500 18 ASN A 37 -165.83 -167.53
REMARK 500 18 ILE A 41 -25.08 -179.59
REMARK 500 18 HIS A 44 -14.51 -168.40
REMARK 500 18 SER A 45 -163.50 60.57
REMARK 500 18 TYR A 59 99.51 66.61
REMARK 500 18 VAL A 61 -74.41 71.01
REMARK 500 18 GLU A 62 -40.69 -134.22
REMARK 500 18 LYS A 66 103.25 61.92
REMARK 500 18 VAL A 67 -65.08 -155.65
REMARK 500 18 LEU A 68 -78.37 -152.50
REMARK 500 18 PHE A 69 43.53 -84.33
REMARK 500 18 ALA A 70 22.47 -140.25
REMARK 500 18 TYR A 80 -52.21 -135.14
REMARK 500 18 SER B 7 44.18 -160.02
REMARK 500 18 GLU B 12 -79.06 -69.77
REMARK 500 18 CYS B 18 72.38 -115.94
REMARK 500 18 PHE B 19 85.19 54.73
REMARK 500 18 PHE B 21 -165.61 -111.59
REMARK 500 18 ALA B 22 -100.17 -84.78
REMARK 500 18 LEU B 74 -68.35 -97.52
REMARK 500 18 ARG B 75 140.22 -175.42
REMARK 500 18 PRO B 76 -174.51 -65.88
REMARK 500 18 MET B 87 -57.05 -174.09
REMARK 500 18 ALA B 108 -61.79 -121.52
REMARK 500 18 ARG B 121 100.07 -27.47
REMARK 500 18 SER B 125 30.31 -85.78
REMARK 500 18 ILE B 137 67.41 33.31
REMARK 500 18 GLN B 138 -71.29 -124.03
REMARK 500 18 PRO B 143 37.50 -83.63
REMARK 500 18 SER B 154 21.31 -143.93
REMARK 500 18 PHE B 155 -31.11 -166.28
REMARK 500 18 PHE B 156 95.16 70.35
REMARK 500 18 LEU B 175 32.28 -145.12
REMARK 500 18 GLN B 177 77.69 58.54
REMARK 500 18 SER B 180 -51.23 -171.68
REMARK 500 18 PRO B 181 -155.42 -87.34
REMARK 500 18 ASP B 190 -73.38 -84.01
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 2RON RELATED DB: PDB
REMARK 900 THIOESTERASE
REMARK 900 RELATED ID: 2GDX RELATED DB: PDB
REMARK 900 PCP DOMAIN
DBREF 2K2Q A 3 82 UNP O30409 TYCC_BREPA 3033 3112
DBREF 2K2Q B 1 242 UNP Q08788 SRFAD_BACSU 1 242
SEQADV 2K2Q MET A 1 UNP O30409 EXPRESSION TAG
SEQADV 2K2Q GLY A 2 UNP O30409 EXPRESSION TAG
SEQRES 1 A 82 MET GLY VAL THR GLU ALA GLN TYR VAL ALA PRO THR ASN
SEQRES 2 A 82 ALA VAL GLU SER LYS LEU ALA GLU ILE TRP GLU ARG VAL
SEQRES 3 A 82 LEU GLY VAL SER GLY ILE GLY ILE LEU ASP ASN PHE PHE
SEQRES 4 A 82 GLN ILE GLY GLY HIS SER LEU LYS ALA MET ALA VAL ALA
SEQRES 5 A 82 ALA GLN VAL HIS ARG GLU TYR GLN VAL GLU LEU PRO LEU
SEQRES 6 A 82 LYS VAL LEU PHE ALA GLN PRO THR ILE LYS ALA LEU ALA
SEQRES 7 A 82 GLN TYR VAL ALA
SEQRES 1 B 242 MET SER GLN LEU PHE LYS SER PHE ASP ALA SER GLU LYS
SEQRES 2 B 242 THR GLN LEU ILE CYS PHE PRO PHE ALA GLY GLY TYR SER
SEQRES 3 B 242 ALA SER PHE ARG PRO LEU HIS ALA PHE LEU GLN GLY GLU
SEQRES 4 B 242 CYS GLU MET LEU ALA ALA GLU PRO PRO GLY HIS GLY THR
SEQRES 5 B 242 ASN GLN THR SER ALA ILE GLU ASP LEU GLU GLU LEU THR
SEQRES 6 B 242 ASP LEU TYR LYS GLN GLU LEU ASN LEU ARG PRO ASP ARG
SEQRES 7 B 242 PRO PHE VAL LEU PHE GLY HIS SER MET GLY GLY MET ILE
SEQRES 8 B 242 THR PHE ARG LEU ALA GLN LYS LEU GLU ARG GLU GLY ILE
SEQRES 9 B 242 PHE PRO GLN ALA VAL ILE ILE SER ALA ILE GLN PRO PRO
SEQRES 10 B 242 HIS ILE GLN ARG LYS LYS VAL SER HIS LEU PRO ASP ASP
SEQRES 11 B 242 GLN PHE LEU ASP HIS ILE ILE GLN LEU GLY GLY MET PRO
SEQRES 12 B 242 ALA GLU LEU VAL GLU ASN LYS GLU VAL MET SER PHE PHE
SEQRES 13 B 242 LEU PRO SER PHE ARG SER ASP TYR ARG ALA LEU GLU GLN
SEQRES 14 B 242 PHE GLU LEU TYR ASP LEU ALA GLN ILE GLN SER PRO VAL
SEQRES 15 B 242 HIS VAL PHE ASN GLY LEU ASP ASP LYS LYS CYS ILE ARG
SEQRES 16 B 242 ASP ALA GLU GLY TRP LYS LYS TRP ALA LYS ASP ILE THR
SEQRES 17 B 242 PHE HIS GLN PHE ASP GLY GLY HIS MET PHE LEU LEU SER
SEQRES 18 B 242 GLN THR GLU GLU VAL ALA GLU ARG ILE PHE ALA ILE LEU
SEQRES 19 B 242 ASN GLN HIS PRO ILE ILE GLN PRO
HELIX 1 1 ASN A 13 SER A 17 5 5
HELIX 2 2 LYS A 18 TRP A 23 1 6
HELIX 3 3 ALA A 48 VAL A 55 1 8
HELIX 4 4 ILE A 74 GLN A 79 1 6
HELIX 5 5 GLY B 23 GLN B 37 1 15
HELIX 6 6 GLU B 59 TYR B 68 1 10
HELIX 7 7 GLY B 89 ILE B 104 1 16
HELIX 8 8 ASP B 129 HIS B 135 1 7
HELIX 9 9 VAL B 147 VAL B 152 1 6
HELIX 10 10 SER B 159 GLU B 168 1 10
HELIX 11 11 LYS B 192 LYS B 202 1 11
HELIX 12 12 MET B 217 THR B 223 1 7
HELIX 13 13 THR B 223 GLN B 236 1 14
SHEET 1 A 4 GLN B 3 PHE B 5 0
SHEET 2 A 4 LEU B 43 GLU B 46 -1 O ALA B 44 N PHE B 5
SHEET 3 A 4 GLN B 15 ILE B 17 1 N ILE B 17 O ALA B 45
SHEET 4 A 4 VAL B 81 PHE B 83 1 O PHE B 83 N LEU B 16
SHEET 1 B 3 VAL B 109 GLN B 115 0
SHEET 2 B 3 VAL B 182 GLY B 187 1 O ASN B 186 N SER B 112
SHEET 3 B 3 THR B 208 ASP B 213 1 O HIS B 210 N PHE B 185
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
TER 1273 ALA A 82
TER 5127 PRO B 242
ENDMDL
MODEL 2
TER 1273 ALA A 82
TER 5127 PRO B 242
ENDMDL
MODEL 3
TER 1273 ALA A 82
TER 5127 PRO B 242
ENDMDL
MODEL 4
TER 1273 ALA A 82
TER 5127 PRO B 242
ENDMDL
MODEL 5
TER 1273 ALA A 82
TER 5127 PRO B 242
ENDMDL
MODEL 6
TER 1273 ALA A 82
TER 5127 PRO B 242
ENDMDL
MODEL 7
TER 1273 ALA A 82
TER 5128 PRO B 242
ENDMDL
MODEL 8
TER 1273 ALA A 82
TER 5137 PRO B 242
ENDMDL
MODEL 9
TER 1273 ALA A 82
TER 5127 PRO B 242
ENDMDL
MODEL 10
TER 1273 ALA A 82
TER 5127 PRO B 242
ENDMDL
MODEL 11
TER 1274 ALA A 82
TER 5129 PRO B 242
ENDMDL
MODEL 12
TER 1273 ALA A 82
TER 5129 PRO B 242
ENDMDL
MODEL 13
TER 1273 ALA A 82
TER 5128 PRO B 242
ENDMDL
MODEL 14
TER 1273 ALA A 82
TER 5128 PRO B 242
ENDMDL
MODEL 15
TER 1273 ALA A 82
TER 5127 PRO B 242
ENDMDL
MODEL 16
TER 1273 ALA A 82
TER 5129 PRO B 242
ENDMDL
MODEL 17
TER 1274 ALA A 82
TER 5128 PRO B 242
ENDMDL
MODEL 18
TER 1273 ALA A 82
TER 5127 PRO B 242
ENDMDL
MASTER 813 0 0 13 7 0 0 692270 36 0 26
END |