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HEADER TRANSFERASE 05-APR-08 2ROQ
TITLE SOLUTION STRUCTURE OF THE THIOLATION-THIOESTERASE DI-DOMAIN
TITLE 2 OF ENTEROBACTIN SYNTHETASE COMPONENT F
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ENTEROBACTIN SYNTHETASE COMPONENT F;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: TTE, UNP RESIDUES 960-1293;
COMPND 5 SYNONYM: ENTEROCHELIN SYNTHASE F, SERINE-ACTIVATING ENZYME,
COMPND 6 SERYL-AMP LIGASE;
COMPND 7 EC: 2.7.7.-;
COMPND 8 ENGINEERED: YES;
COMPND 9 MUTATION: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
SOURCE 3 GENE: ENT;
SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 5 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: VECTOR;
SOURCE 7 EXPRESSION_SYSTEM_VECTOR: PET30A+
KEYWDS ENTF, T-TE, PCP, THIOESTERASE, PEPTIDYL CARRIER PROTEIN,
KEYWDS 2 THIOLATION DOMAIN, ENTEROBACTIN, NON-RIBOSOMAL PEPTIDE
KEYWDS 3 SYNTHETASE, NRPS, ALPHA/BETA-HYDROLASE, DIDOMAIN,
KEYWDS 4 ENTEROBACTIN BIOSYNTHESIS, ION TRANSPORT, IRON, IRON
KEYWDS 5 TRANSPORT, LIGASE, MULTIFUNCTIONAL ENZYME,
KEYWDS 6 PHOSPHOPANTETHEINE, TRANSFERASE, TRANSPORT
EXPDTA NMR, 20 STRUCTURES
AUTHOR D.P.FRUEH,H.ARTHANARI,A.KOGLIN,D.A.VOSBURG,A.E.BENNETT,
AUTHOR 2 C.T.WALSH,G.WAGNER
REVDAT 1 12-AUG-08 2ROQ 0
JRNL AUTH D.P.FRUEH,H.ARTHANARI,A.KOGLIN,D.A.VOSBURG,
JRNL AUTH 2 A.E.BENNETT,C.T.WALSH,G.WAGNER
JRNL TITL DYNAMIC THIOLATION-THIOESTERASE DI-DOMAIN
JRNL TITL 2 STRUCTURE OF A NON-RIBOSOMAL PEPTIDE SYNTHETASE
JRNL REF NATURE 2008
JRNL REFN ASTM NATUAS UK ESSN 1476-4687
REMARK 1
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS
REMARK 3 AUTHORS : BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2ROQ COMPLIES WITH FORMAT V. 3.1, 01-AUG-2007
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ.
REMARK 100 THE RCSB ID CODE IS RCSB150103.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 6.72
REMARK 210 IONIC STRENGTH : 150 MM NACL, 20 MM NAPI
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.3 MM [U-100% 15N] TTE, 20
REMARK 210 MM SODIUM PHOSPHATE, 150 MM
REMARK 210 SODIUM CHLORIDE, 1 MM EDTA, 1
REMARK 210 MM DTT, 95% H2O/5% D2O; 0.3 MM
REMARK 210 [U-13C; U-15N; U-2H] TTE, 20
REMARK 210 MM SODIUM PHOSPHATE, 150 MM
REMARK 210 SODIUM CHLORIDE, 1 MM EDTA, 1
REMARK 210 MM DTT, 95% H2O/5% D2O; 0.3 MM
REMARK 210 1H-ME-ILV-U-2H-U13C-U15N TTE,
REMARK 210 20 MM SODIUM PHOSPHATE, 150 MM
REMARK 210 SODIUM CHLORIDE, 1 MM EDTA, 1
REMARK 210 MM DTT, 95% H2O/5% D2O; 0.3 MM
REMARK 210 1H-13C-ME-ILV-U-2H-U12C-U15N
REMARK 210 TTE, 20 MM SODIUM PHOSPHATE,
REMARK 210 150 MM SODIUM CHLORIDE, 1 MM
REMARK 210 EDTA, 1 MM DTT, 95% H2O/5%
REMARK 210 D2O; 0.3 MM [U-98% 13C; U-98%
REMARK 210 15N] TTE, 20 MM SODIUM
REMARK 210 PHOSPHATE, 150 MM SODIUM
REMARK 210 CHLORIDE, 1 MM EDTA, 1 MM DTT,
REMARK 210 95% H2O/5% D2O; 0.1 MM 15N-
REMARK 210 SELECTIVE-K OR ILVYFG TTE, 20
REMARK 210 MM SODIUM PHOSPHATE, 150 MM
REMARK 210 SODIUM CHLORIDE, 1 MM EDTA, 1
REMARK 210 MM DTT, 95% H2O/5% D2O; 0.3 MM
REMARK 210 13C'-PRO-U-15N TTE, 20 MM
REMARK 210 SODIUM PHOSPHATE, 150 MM
REMARK 210 SODIUM CHLORIDE, 1 MM EDTA, 1
REMARK 210 MM DTT, 95% H2O/5% D2O; 0.3 MM
REMARK 210 70%2H-U15-U13C TTE, 20 MM
REMARK 210 SODIUM PHOSPHATE, 150 MM
REMARK 210 SODIUM CHLORIDE, 1 MM EDTA, 1
REMARK 210 MM DTT, 95% H2O/5% D2O; 0.3 MM
REMARK 210 [U-13C; U-15N] TTE, 20 MM
REMARK 210 SODIUM PHOSPHATE, 150 MM
REMARK 210 SODIUM CHLORIDE, 1 MM EDTA, 1
REMARK 210 MM DTT, 100% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-15N HSQC, 3D HNCO, 3D
REMARK 210 HNCA, 3D HNCACB, 3D HN(CO)CA,
REMARK 210 3D HN(CA)CO, 3D HNCO-NUS, 3D
REMARK 210 HNCA-NUS, 3D 13CDET-MQ-HACACO,
REMARK 210 3D C(CO)NH, 3D H(CCO)NH, 3D
REMARK 210 HCCH-COSY, 3D 1H-15N NOESY, 3D
REMARK 210 HCCH-TOCSY, 3D-TS-NOESY-HSQC,
REMARK 210 4D-TS-HSQC-NOESY-HSQC, 3D-HSQC
REMARK 210 -NOESY, 3D-HN(CA)NH-NUS, 3D-
REMARK 210 HNCOCACB
REMARK 210 SPECTROMETER FIELD STRENGTH : 900 MHZ, 750 MHZ, 600 MHZ,
REMARK 210 500 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE II
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CYANA 2.1, CARA 1.8.2, TALOS,
REMARK 210 NMRPIPE 05, MOLMOL 2K
REMARK 210 METHOD USED : NULL
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
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 : 1
REMARK 210
REMARK 210 REMARK: NUS: NON-UNIFORMLY SAMPLED. TS: TIME-SHARED. ALL
REMARK 210 EXPERIMENTS ARE TROSY EXCEPT FOR THE TS-HSQC-NOESY.HN(CA)NH IS
REMARK 210 DOUBLE TROSY.
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 LEU A 2 154.70 64.25
REMARK 500 1 ALA A 7 -77.25 68.99
REMARK 500 1 GLN A 8 86.88 60.29
REMARK 500 1 ALA A 13 66.87 64.61
REMARK 500 1 PRO A 14 -170.45 -69.73
REMARK 500 1 LYS A 15 -169.35 -70.23
REMARK 500 1 LEU A 29 -67.55 -97.70
REMARK 500 1 ASP A 33 31.91 175.38
REMARK 500 1 GLN A 35 32.63 -163.94
REMARK 500 1 THR A 67 -58.12 173.22
REMARK 500 1 VAL A 71 -75.32 -149.45
REMARK 500 1 VAL A 73 -38.59 -157.67
REMARK 500 1 SER A 75 -74.83 179.43
REMARK 500 1 THR A 76 -172.93 -173.97
REMARK 500 1 ALA A 86 -76.92 -92.80
REMARK 500 1 GLU A 87 153.08 179.85
REMARK 500 1 GLU A 88 -75.30 -53.22
REMARK 500 1 ARG A 93 100.03 -50.85
REMARK 500 1 MET A 94 174.96 -57.92
REMARK 500 1 GLU A 97 -169.94 -70.25
REMARK 500 1 ASN A 106 -73.74 -119.72
REMARK 500 1 HIS A 114 56.81 70.12
REMARK 500 1 GLN A 133 40.81 179.79
REMARK 500 1 TRP A 134 -173.28 -58.85
REMARK 500 1 ASN A 145 43.87 -179.63
REMARK 500 1 SER A 180 -81.08 66.73
REMARK 500 1 PHE A 202 123.24 -173.46
REMARK 500 1 ASP A 207 -77.88 175.84
REMARK 500 1 THR A 208 119.03 179.22
REMARK 500 1 TRP A 209 75.17 -175.29
REMARK 500 1 PRO A 211 93.71 -69.71
REMARK 500 1 GLU A 212 -69.67 -170.90
REMARK 500 1 GLN A 214 -175.39 -58.05
REMARK 500 1 LYS A 219 86.31 -153.10
REMARK 500 1 LEU A 224 97.27 -64.36
REMARK 500 1 SER A 248 -76.35 -49.98
REMARK 500 1 ASP A 275 52.08 -91.76
REMARK 500 1 ALA A 283 77.14 -110.81
REMARK 500 1 SER A 292 72.18 -157.46
REMARK 500 1 PRO A 293 -179.64 -69.76
REMARK 500 1 GLU A 294 77.11 -161.14
REMARK 500 1 SER A 298 73.64 61.75
REMARK 500 1 TRP A 300 -73.78 -51.99
REMARK 500 1 ASP A 310 92.68 -63.99
REMARK 500 1 ILE A 325 50.87 -98.46
REMARK 500 1 HIS A 339 -178.32 60.66
REMARK 500 2 ALA A 9 -61.46 -179.22
REMARK 500 2 ALA A 13 154.53 66.33
REMARK 500 2 LYS A 15 -32.31 178.19
REMARK 500 2 CYS A 32 117.90 66.57
REMARK 500 2 ASP A 33 -32.77 176.77
REMARK 500 2 GLN A 35 20.46 -152.25
REMARK 500 2 HIS A 47 -61.31 -175.04
REMARK 500 2 LEU A 50 -52.23 -122.34
REMARK 500 2 PRO A 68 79.10 -69.81
REMARK 500 2 MET A 72 39.06 -98.11
REMARK 500 2 VAL A 73 -32.06 -168.35
REMARK 500 2 SER A 75 -68.45 173.91
REMARK 500 2 ALA A 86 -69.78 -107.86
REMARK 500 2 GLU A 87 148.99 -171.79
REMARK 500 2 GLU A 88 38.43 -94.87
REMARK 500 2 ARG A 92 -69.93 -98.56
REMARK 500 2 ARG A 93 -65.30 -99.37
REMARK 500 2 ASN A 106 -76.28 -128.67
REMARK 500 2 HIS A 114 60.82 75.31
REMARK 500 2 SER A 117 124.96 -174.43
REMARK 500 2 PHE A 119 97.54 58.96
REMARK 500 2 ALA A 120 46.66 -103.79
REMARK 500 2 ASP A 131 82.89 166.31
REMARK 500 2 PRO A 142 -176.55 -69.72
REMARK 500 2 ASN A 145 -32.28 -130.88
REMARK 500 2 SER A 180 -88.01 62.86
REMARK 500 2 PHE A 202 110.02 -173.06
REMARK 500 2 THR A 208 -39.86 -144.80
REMARK 500 2 TRP A 209 160.26 62.02
REMARK 500 2 THR A 213 -73.97 -56.24
REMARK 500 2 LYS A 219 93.54 -162.98
REMARK 500 2 ASN A 222 36.64 -171.27
REMARK 500 2 PHE A 239 -60.63 -97.86
REMARK 500 2 GLN A 244 148.20 -176.66
REMARK 500 2 THR A 247 102.73 -50.61
REMARK 500 2 THR A 249 20.44 -159.26
REMARK 500 2 THR A 254 -70.31 -66.24
REMARK 500 2 ALA A 269 -174.66 -59.98
REMARK 500 2 GLN A 288 60.51 -105.61
REMARK 500 2 ARG A 295 -74.41 -99.27
REMARK 500 2 TRP A 297 133.28 -176.29
REMARK 500 2 PRO A 299 -170.68 -69.72
REMARK 500 2 TRP A 300 -75.87 -95.12
REMARK 500 2 ILE A 301 145.05 66.01
REMARK 500 2 HIS A 338 -62.80 -165.88
REMARK 500 3 PRO A 3 -171.84 -69.74
REMARK 500 3 ALA A 9 66.14 -178.63
REMARK 500 3 PRO A 14 -89.02 -69.73
REMARK 500 3 LYS A 15 -68.60 178.20
REMARK 500 3 LEU A 29 -66.61 -96.46
REMARK 500 3 CYS A 32 -58.10 74.46
REMARK 500 3 GLN A 35 30.70 -160.03
REMARK 500 3 PHE A 41 -70.21 -49.02
REMARK 500 3 HIS A 47 58.26 -178.69
REMARK 500 3 ALA A 48 -71.05 71.02
REMARK 500 3 VAL A 71 -51.29 -122.86
REMARK 500 3 MET A 72 33.65 -95.63
REMARK 500 3 VAL A 73 -32.24 -168.55
REMARK 500 3 SER A 75 -76.18 -175.74
REMARK 500 3 ALA A 86 80.73 -168.84
REMARK 500 3 GLU A 88 -169.82 -78.03
REMARK 500 3 ASP A 89 -73.47 -51.21
REMARK 500 3 THR A 91 113.23 -174.36
REMARK 500 3 ASN A 106 -75.10 -124.94
REMARK 500 3 PRO A 115 -166.35 -69.75
REMARK 500 3 SER A 117 -70.29 -102.36
REMARK 500 3 GLN A 133 87.47 179.55
REMARK 500 3 ASN A 145 67.01 -177.24
REMARK 500 3 SER A 180 -85.89 61.65
REMARK 500 3 PHE A 202 114.57 -172.08
REMARK 500 3 ASP A 207 76.67 51.30
REMARK 500 3 THR A 208 -52.62 -161.33
REMARK 500 3 TRP A 209 76.54 63.45
REMARK 500 3 PRO A 211 -172.61 -69.71
REMARK 500 3 ASN A 215 -176.16 -58.88
REMARK 500 3 ASN A 222 -7.70 86.14
REMARK 500 3 PHE A 239 -63.50 -97.72
REMARK 500 3 GLN A 244 -74.07 -92.25
REMARK 500 3 ALA A 269 177.10 -55.89
REMARK 500 3 GLN A 288 -51.05 -124.28
REMARK 500 3 GLU A 294 -72.52 -147.40
REMARK 500 3 ALA A 296 84.13 63.84
REMARK 500 3 TRP A 297 115.01 -173.36
REMARK 500 3 PRO A 299 -171.11 -69.75
REMARK 500 3 TRP A 300 45.37 -95.15
REMARK 500 3 HIS A 339 110.42 -162.78
REMARK 500 3 HIS A 341 147.08 -171.75
REMARK 500 4 LYS A 6 -74.48 -66.93
REMARK 500 4 ALA A 13 74.66 -179.47
REMARK 500 4 CYS A 32 -169.93 69.50
REMARK 500 4 GLN A 35 46.56 -147.39
REMARK 500 4 HIS A 47 -168.68 177.90
REMARK 500 4 THR A 67 -58.42 177.51
REMARK 500 4 PRO A 68 94.10 -69.72
REMARK 500 4 VAL A 73 -31.76 -174.62
REMARK 500 4 SER A 75 -72.41 173.75
REMARK 500 4 THR A 76 -171.84 -173.27
REMARK 500 4 ALA A 86 78.84 -172.97
REMARK 500 4 GLU A 87 99.46 -64.16
REMARK 500 4 ARG A 93 -70.96 -51.81
REMARK 500 4 ARG A 103 110.55 -165.39
REMARK 500 4 ASN A 106 -75.42 -121.36
REMARK 500 4 GLN A 133 33.96 179.97
REMARK 500 4 TRP A 134 -165.54 -117.55
REMARK 500 4 SER A 141 107.13 -161.40
REMARK 500 4 PRO A 142 89.76 -69.73
REMARK 500 4 ASN A 145 61.08 177.33
REMARK 500 4 SER A 180 -86.33 63.16
REMARK 500 4 GLU A 212 -168.72 -177.72
REMARK 500 4 GLN A 214 -176.35 179.79
REMARK 500 4 ASN A 215 -72.75 -101.72
REMARK 500 4 PHE A 239 -65.50 -98.26
REMARK 500 4 GLN A 244 -73.41 -116.37
REMARK 500 4 THR A 249 -76.56 -155.79
REMARK 500 4 ALA A 269 -174.91 -58.90
REMARK 500 4 ASP A 275 60.94 -107.60
REMARK 500 4 GLN A 288 -71.78 -119.48
REMARK 500 4 SER A 292 70.45 58.46
REMARK 500 4 PRO A 293 78.86 -69.75
REMARK 500 4 ARG A 295 -175.57 59.21
REMARK 500 4 ALA A 296 84.94 60.61
REMARK 500 4 TRP A 297 -51.64 -139.24
REMARK 500 4 SER A 298 70.41 58.06
REMARK 500 4 ASP A 310 94.35 -65.31
REMARK 500 4 HIS A 338 -61.98 -145.44
REMARK 500 4 HIS A 341 48.59 -144.41
REMARK 500 4 HIS A 342 -171.37 59.63
REMARK 500 5 LEU A 2 73.21 -155.56
REMARK 500 5 GLN A 8 88.61 62.96
REMARK 500 5 ALA A 9 63.38 66.26
REMARK 500 5 LYS A 15 28.97 -173.69
REMARK 500 5 ASP A 33 40.50 167.02
REMARK 500 5 ASP A 36 -84.67 -179.65
REMARK 500 5 HIS A 47 64.85 -168.70
REMARK 500 5 ALA A 48 -77.86 67.79
REMARK 500 5 GLN A 70 33.99 -95.29
REMARK 500 5 VAL A 71 -51.02 -146.84
REMARK 500 5 VAL A 73 15.82 -147.86
REMARK 500 5 SER A 75 -72.07 171.22
REMARK 500 5 ALA A 86 35.88 -94.95
REMARK 500 5 SER A 90 100.21 -59.85
REMARK 500 5 PHE A 96 106.09 -49.78
REMARK 500 5 ASN A 106 -41.16 -140.59
REMARK 500 5 PRO A 115 -164.27 -69.76
REMARK 500 5 ALA A 116 -75.95 -39.78
REMARK 500 5 ASP A 131 88.50 169.07
REMARK 500 5 ASN A 145 15.19 -145.79
REMARK 500 5 PRO A 147 -86.39 -69.74
REMARK 500 5 SER A 180 -82.69 65.51
REMARK 500 5 PHE A 202 114.62 -161.26
REMARK 500 5 ASP A 207 63.13 66.49
REMARK 500 5 GLU A 212 70.84 -174.55
REMARK 500 5 LYS A 219 86.93 -155.64
REMARK 500 5 ASN A 222 28.06 -151.90
REMARK 500 5 SER A 248 -72.11 -49.99
REMARK 500 5 THR A 249 15.96 -147.84
REMARK 500 5 ALA A 269 -174.73 -59.14
REMARK 500 5 SER A 292 73.19 -178.98
REMARK 500 5 PRO A 293 94.52 -69.74
REMARK 500 5 SER A 298 69.68 -172.69
REMARK 500 5 TRP A 300 59.38 -119.64
REMARK 500 5 ILE A 325 39.16 -93.56
REMARK 500 5 HIS A 340 60.28 -152.28
REMARK 500 5 HIS A 341 98.20 -163.11
REMARK 500 6 LEU A 2 70.34 -151.63
REMARK 500 6 LYS A 6 70.99 52.42
REMARK 500 6 ALA A 9 66.32 -179.38
REMARK 500 6 ALA A 13 155.57 64.06
REMARK 500 6 PRO A 14 -170.46 -69.78
REMARK 500 6 CYS A 32 123.52 68.83
REMARK 500 6 ASP A 33 -30.25 176.97
REMARK 500 6 ASP A 38 34.65 -92.92
REMARK 500 6 HIS A 47 -179.75 177.78
REMARK 500 6 VAL A 71 -34.52 -133.08
REMARK 500 6 GLU A 97 -179.84 -172.99
REMARK 500 6 ARG A 103 106.10 -176.11
REMARK 500 6 ASN A 106 -75.16 -62.37
REMARK 500 6 HIS A 114 154.91 -49.88
REMARK 500 6 PRO A 115 -172.14 -69.76
REMARK 500 6 ALA A 116 46.51 -90.84
REMARK 500 6 SER A 117 -75.42 -104.75
REMARK 500 6 ALA A 120 54.81 -100.56
REMARK 500 6 LEU A 130 -83.22 -59.78
REMARK 500 6 ASP A 131 142.24 176.75
REMARK 500 6 TRP A 134 109.90 -47.66
REMARK 500 6 SER A 141 106.58 -165.62
REMARK 500 6 PRO A 142 -164.92 -69.74
REMARK 500 6 PRO A 147 66.53 -69.79
REMARK 500 6 THR A 150 -9.62 -59.84
REMARK 500 6 ASN A 153 -77.30 -37.70
REMARK 500 6 PRO A 170 6.17 -69.73
REMARK 500 6 LEU A 177 118.21 -169.77
REMARK 500 6 SER A 180 -83.13 65.07
REMARK 500 6 PHE A 202 109.31 -164.12
REMARK 500 6 ASP A 207 157.87 177.30
REMARK 500 6 ALA A 221 50.86 -179.17
REMARK 500 6 PHE A 239 -60.59 -97.61
REMARK 500 6 GLN A 243 23.49 -157.62
REMARK 500 6 GLN A 244 19.45 59.25
REMARK 500 6 SER A 246 -74.86 -128.87
REMARK 500 6 THR A 249 -76.74 -157.99
REMARK 500 6 ALA A 269 -175.21 -63.69
REMARK 500 6 ALA A 283 77.13 -110.76
REMARK 500 6 GLN A 288 -62.66 -141.50
REMARK 500 6 GLU A 289 42.11 -104.00
REMARK 500 6 SER A 292 69.80 -172.43
REMARK 500 6 ARG A 295 49.09 -158.53
REMARK 500 6 ALA A 296 -70.60 -100.04
REMARK 500 6 TRP A 297 90.14 -178.65
REMARK 500 6 SER A 298 73.28 56.59
REMARK 500 6 ILE A 301 152.11 65.26
REMARK 500 6 HIS A 338 -59.93 -168.98
REMARK 500 6 HIS A 339 95.66 -163.76
REMARK 500 6 HIS A 342 -55.05 -162.40
REMARK 500 7 GLN A 8 82.30 55.00
REMARK 500 7 ALA A 9 63.49 66.36
REMARK 500 7 PRO A 14 -173.04 -69.76
REMARK 500 7 LYS A 15 -78.10 -179.01
REMARK 500 7 ASP A 36 -77.83 170.25
REMARK 500 7 HIS A 47 138.03 179.19
REMARK 500 7 ALA A 48 83.91 65.50
REMARK 500 7 LEU A 49 30.65 71.00
REMARK 500 7 LEU A 50 -54.08 -141.94
REMARK 500 7 VAL A 71 -41.95 -143.46
REMARK 500 7 VAL A 73 -39.46 75.55
REMARK 500 7 SER A 75 -77.43 -179.70
REMARK 500 7 THR A 76 -174.10 -177.00
REMARK 500 7 ALA A 86 -75.22 -67.78
REMARK 500 7 GLU A 87 -169.55 -165.12
REMARK 500 7 THR A 91 99.14 -162.90
REMARK 500 7 ARG A 92 101.94 -51.92
REMARK 500 7 ARG A 93 33.13 -86.43
REMARK 500 7 MET A 94 -174.68 -58.10
REMARK 500 7 PRO A 101 99.87 -69.80
REMARK 500 7 ARG A 103 105.79 -171.93
REMARK 500 7 ASN A 106 21.85 -156.15
REMARK 500 7 PRO A 115 60.21 -69.79
REMARK 500 7 SER A 117 -75.30 -94.49
REMARK 500 7 LEU A 130 -75.23 -96.10
REMARK 500 7 GLN A 133 67.94 -177.75
REMARK 500 7 TRP A 134 -167.44 -106.35
REMARK 500 7 ASN A 145 65.61 -176.40
REMARK 500 7 SER A 180 -74.28 69.84
REMARK 500 7 LEU A 185 -71.17 -62.65
REMARK 500 7 GLU A 212 -44.34 -163.08
REMARK 500 7 ASN A 215 -76.22 -103.80
REMARK 500 7 ASN A 222 41.14 -151.82
REMARK 500 7 GLN A 243 -35.21 -179.99
REMARK 500 7 GLN A 244 62.03 65.86
REMARK 500 7 THR A 247 46.62 36.96
REMARK 500 7 SER A 271 148.11 -170.99
REMARK 500 7 PRO A 293 83.54 -69.77
REMARK 500 7 SER A 298 160.93 63.08
REMARK 500 7 ILE A 301 -60.29 -136.46
REMARK 500 7 GLU A 303 119.13 -167.43
REMARK 500 7 ASP A 310 93.46 -63.84
REMARK 500 7 HIS A 339 96.19 58.39
REMARK 500 7 HIS A 340 60.11 -169.96
REMARK 500 8 LEU A 2 154.67 64.20
REMARK 500 8 ALA A 7 127.99 -174.70
REMARK 500 8 ALA A 13 75.66 -178.58
REMARK 500 8 PRO A 14 91.07 -69.80
REMARK 500 8 LYS A 15 33.34 -179.17
REMARK 500 8 LEU A 30 -31.09 -130.22
REMARK 500 8 CYS A 32 -62.11 73.41
REMARK 500 8 GLN A 35 30.77 -165.00
REMARK 500 8 ARG A 64 -169.46 -116.47
REMARK 500 8 PRO A 68 73.23 -69.83
REMARK 500 8 GLN A 70 45.23 -89.94
REMARK 500 8 VAL A 71 -51.47 -135.82
REMARK 500 8 SER A 75 -75.55 -176.90
REMARK 500 8 THR A 76 -171.31 -176.08
REMARK 500 8 ALA A 86 75.49 -178.41
REMARK 500 8 GLU A 88 -53.90 -121.24
REMARK 500 8 MET A 94 -74.29 -141.25
REMARK 500 8 ARG A 103 122.32 -176.88
REMARK 500 8 HIS A 114 79.67 -115.55
REMARK 500 8 ALA A 116 -174.93 -58.74
REMARK 500 8 LEU A 130 -98.21 -104.81
REMARK 500 8 GLN A 133 37.36 -161.15
REMARK 500 8 HIS A 161 -72.96 -66.17
REMARK 500 8 PRO A 170 2.02 -69.74
REMARK 500 8 SER A 180 -84.90 61.48
REMARK 500 8 ASP A 207 91.99 63.87
REMARK 500 8 THR A 208 82.11 -161.45
REMARK 500 8 GLU A 212 -75.45 -170.75
REMARK 500 8 LYS A 219 93.79 -167.01
REMARK 500 8 ALA A 221 -60.86 -96.95
REMARK 500 8 ASN A 222 45.52 -93.12
REMARK 500 8 PHE A 239 -62.62 -98.83
REMARK 500 8 THR A 249 -74.68 -108.09
REMARK 500 8 ASP A 275 76.38 -106.98
REMARK 500 8 GLU A 289 77.99 56.79
REMARK 500 8 GLU A 294 83.45 62.97
REMARK 500 8 ALA A 296 143.76 -174.02
REMARK 500 8 PRO A 299 -170.69 -69.74
REMARK 500 8 ALA A 302 -62.19 -99.59
REMARK 500 8 HIS A 338 -74.45 -179.36
REMARK 500 8 HIS A 339 34.25 -178.32
REMARK 500 9 GLN A 8 -179.74 -170.87
REMARK 500 9 ALA A 9 -61.32 -179.37
REMARK 500 9 PRO A 14 84.46 -69.80
REMARK 500 9 LYS A 15 32.52 -177.58
REMARK 500 9 CYS A 32 -167.18 -115.29
REMARK 500 9 VAL A 34 99.54 -62.10
REMARK 500 9 GLN A 35 36.21 -140.66
REMARK 500 9 ASP A 36 -169.37 -104.45
REMARK 500 9 HIS A 47 -168.10 179.04
REMARK 500 9 ALA A 48 46.16 -87.69
REMARK 500 9 LEU A 49 -49.42 -146.01
REMARK 500 9 VAL A 71 -65.07 72.55
REMARK 500 9 SER A 75 -62.68 171.69
REMARK 500 9 THR A 76 -172.40 -174.66
REMARK 500 9 GLU A 88 -71.41 -100.91
REMARK 500 9 SER A 90 -68.94 -94.92
REMARK 500 9 ARG A 92 -60.57 -104.81
REMARK 500 9 GLU A 97 -165.67 -116.01
REMARK 500 9 ARG A 103 107.25 -178.56
REMARK 500 9 ASN A 106 -77.37 -65.25
REMARK 500 9 HIS A 114 57.91 74.46
REMARK 500 9 LEU A 130 -77.37 -55.74
REMARK 500 9 ASP A 131 108.70 178.70
REMARK 500 9 TRP A 134 -169.48 -121.20
REMARK 500 9 SER A 180 -84.52 62.89
REMARK 500 9 PHE A 202 109.26 -173.78
REMARK 500 9 ASP A 207 -161.02 66.03
REMARK 500 9 THR A 208 31.19 75.40
REMARK 500 9 TRP A 209 162.04 62.07
REMARK 500 9 PRO A 211 77.27 -69.73
REMARK 500 9 GLU A 212 -67.94 -174.18
REMARK 500 9 ASN A 222 41.18 -109.08
REMARK 500 9 ALA A 241 -60.28 -99.77
REMARK 500 9 ALA A 242 108.36 -178.77
REMARK 500 9 SER A 246 -63.76 -145.23
REMARK 500 9 SER A 248 37.93 -93.68
REMARK 500 9 THR A 249 -75.15 -136.82
REMARK 500 9 ALA A 269 -179.41 -58.08
REMARK 500 9 ALA A 283 77.05 -119.33
REMARK 500 9 GLN A 288 -58.83 -141.87
REMARK 500 9 TRP A 297 98.66 63.50
REMARK 500 9 ILE A 301 159.35 64.93
REMARK 500 9 GLU A 303 118.90 -165.80
REMARK 500 9 HIS A 338 115.86 -162.72
REMARK 500 10 ALA A 9 66.36 -178.57
REMARK 500 10 CYS A 32 -164.83 162.81
REMARK 500 10 GLN A 35 30.27 -171.94
REMARK 500 10 HIS A 47 85.50 -179.43
REMARK 500 10 LEU A 49 20.71 -153.93
REMARK 500 10 LEU A 50 -55.32 -153.00
REMARK 500 10 THR A 67 -57.43 162.55
REMARK 500 10 PRO A 68 -92.17 -69.80
REMARK 500 10 GLN A 70 32.88 177.65
REMARK 500 10 VAL A 71 -73.99 -152.15
REMARK 500 10 SER A 75 -65.51 167.16
REMARK 500 10 ARG A 103 110.85 -178.91
REMARK 500 10 PRO A 115 -170.81 -69.82
REMARK 500 10 TRP A 121 102.47 -51.28
REMARK 500 10 LEU A 130 -79.89 -60.69
REMARK 500 10 ASP A 131 139.89 170.26
REMARK 500 10 GLN A 133 31.87 -94.76
REMARK 500 10 ASN A 145 70.72 -176.25
REMARK 500 10 SER A 180 -78.03 67.77
REMARK 500 10 PHE A 202 132.36 -173.06
REMARK 500 10 ASP A 207 155.26 64.71
REMARK 500 10 TRP A 209 134.78 -172.27
REMARK 500 10 THR A 213 102.65 -50.93
REMARK 500 10 ASN A 222 -33.78 179.34
REMARK 500 10 LEU A 224 97.82 -65.50
REMARK 500 10 GLN A 243 -74.62 -99.50
REMARK 500 10 GLN A 244 115.70 -168.29
REMARK 500 10 THR A 247 -69.11 -99.58
REMARK 500 10 THR A 249 -72.20 -155.92
REMARK 500 10 THR A 254 -70.77 -65.95
REMARK 500 10 ALA A 269 171.87 -54.65
REMARK 500 10 PRO A 293 -170.95 -69.72
REMARK 500 10 GLU A 294 22.20 -149.92
REMARK 500 10 SER A 298 160.36 62.99
REMARK 500 10 PRO A 299 78.64 -69.73
REMARK 500 10 TRP A 300 -64.33 -139.52
REMARK 500 10 HIS A 341 167.21 63.38
REMARK 500 11 ALA A 7 -75.60 -177.39
REMARK 500 11 ALA A 13 66.90 -178.63
REMARK 500 11 PRO A 14 -176.47 -69.70
REMARK 500 11 CYS A 32 -169.82 73.02
REMARK 500 11 GLN A 35 45.75 -152.48
REMARK 500 11 ALA A 39 175.24 -56.98
REMARK 500 11 HIS A 47 -167.00 -179.03
REMARK 500 11 THR A 67 -60.28 178.81
REMARK 500 11 PRO A 68 -91.05 -69.76
REMARK 500 11 VAL A 71 -42.34 -150.94
REMARK 500 11 VAL A 73 13.61 -152.95
REMARK 500 11 SER A 75 -72.42 165.35
REMARK 500 11 THR A 76 -161.76 179.59
REMARK 500 11 ILE A 83 -62.19 -97.46
REMARK 500 11 SER A 90 -66.70 -97.32
REMARK 500 11 ARG A 103 105.91 -161.54
REMARK 500 11 ASN A 106 -74.76 -68.49
REMARK 500 11 PRO A 115 -170.42 -69.78
REMARK 500 11 ASP A 131 101.71 170.32
REMARK 500 11 GLN A 133 -66.90 -90.67
REMARK 500 11 TRP A 134 155.13 -47.96
REMARK 500 11 ASN A 145 36.60 -171.16
REMARK 500 11 SER A 180 -81.02 65.89
REMARK 500 11 PHE A 202 110.47 -168.41
REMARK 500 11 ASP A 207 -77.60 179.74
REMARK 500 11 THR A 208 152.38 177.11
REMARK 500 11 TRP A 209 71.73 -176.36
REMARK 500 11 GLU A 212 -162.69 -65.81
REMARK 500 11 THR A 213 -170.66 -58.55
REMARK 500 11 GLN A 214 -71.87 -46.30
REMARK 500 11 ALA A 221 81.95 178.73
REMARK 500 11 PHE A 239 -61.81 -98.20
REMARK 500 11 GLN A 243 -63.44 -120.95
REMARK 500 11 GLN A 244 119.35 -175.70
REMARK 500 11 SER A 246 89.24 -153.12
REMARK 500 11 THR A 247 59.66 70.99
REMARK 500 11 THR A 249 -64.18 -98.47
REMARK 500 11 GLN A 288 37.39 -159.86
REMARK 500 11 SER A 292 68.27 -174.55
REMARK 500 11 ARG A 295 62.39 63.21
REMARK 500 11 ILE A 301 144.11 66.24
REMARK 500 11 ASP A 310 92.70 -68.46
REMARK 500 11 HIS A 338 94.12 56.98
REMARK 500 11 HIS A 339 -175.84 57.79
REMARK 500 11 HIS A 342 -40.53 -130.60
REMARK 500 12 PRO A 3 85.83 -69.72
REMARK 500 12 LEU A 5 101.90 -54.31
REMARK 500 12 LYS A 6 104.56 -163.29
REMARK 500 12 ALA A 7 -168.96 -115.95
REMARK 500 12 CYS A 32 -168.91 -129.96
REMARK 500 12 ASP A 33 69.54 -101.01
REMARK 500 12 GLN A 35 42.60 -144.47
REMARK 500 12 HIS A 47 -72.32 -175.00
REMARK 500 12 VAL A 71 -61.08 -133.78
REMARK 500 12 SER A 75 -65.74 174.10
REMARK 500 12 THR A 76 -176.36 -175.79
REMARK 500 12 ARG A 103 122.83 -172.63
REMARK 500 12 ASN A 106 -75.11 -72.93
REMARK 500 12 PRO A 115 -170.44 -69.77
REMARK 500 12 SER A 117 114.04 -179.67
REMARK 500 12 LEU A 130 -95.09 -55.58
REMARK 500 12 ASP A 131 -63.05 168.28
REMARK 500 12 ASN A 145 45.13 -178.37
REMARK 500 12 ASN A 153 -75.95 -51.60
REMARK 500 12 SER A 180 -79.13 67.77
REMARK 500 12 PHE A 202 115.77 -161.66
REMARK 500 12 ASP A 207 -80.30 -179.19
REMARK 500 12 PRO A 211 -163.82 -69.68
REMARK 500 12 GLU A 212 -69.88 73.48
REMARK 500 12 GLN A 214 54.77 -176.18
REMARK 500 12 ASN A 215 -166.19 -125.49
REMARK 500 12 LYS A 219 75.07 89.20
REMARK 500 12 ASN A 222 -4.95 78.66
REMARK 500 12 PHE A 239 -69.74 -99.79
REMARK 500 12 SER A 246 -39.34 -130.09
REMARK 500 12 SER A 248 -77.49 -47.78
REMARK 500 12 THR A 249 12.06 -148.35
REMARK 500 12 GLU A 289 108.66 -56.06
REMARK 500 12 SER A 292 73.19 52.25
REMARK 500 12 PRO A 293 97.49 -69.74
REMARK 500 12 GLU A 294 179.29 63.35
REMARK 500 12 PRO A 299 -176.72 -69.78
REMARK 500 12 ALA A 302 -61.92 -103.67
REMARK 500 12 HIS A 339 44.27 -96.94
REMARK 500 12 HIS A 342 99.49 61.47
REMARK 500 13 LEU A 5 -71.62 70.77
REMARK 500 13 LYS A 6 104.70 63.38
REMARK 500 13 ALA A 7 -168.55 -124.86
REMARK 500 13 GLN A 8 74.14 63.99
REMARK 500 13 ALA A 9 65.62 -179.16
REMARK 500 13 ALA A 13 65.46 66.61
REMARK 500 13 PRO A 14 -166.96 -69.77
REMARK 500 13 CYS A 32 116.71 66.75
REMARK 500 13 ASP A 33 -32.36 176.14
REMARK 500 13 GLN A 35 26.79 -163.82
REMARK 500 13 ALA A 48 -74.02 71.61
REMARK 500 13 THR A 67 -59.79 176.55
REMARK 500 13 VAL A 71 -46.58 -150.40
REMARK 500 13 SER A 75 -75.04 178.07
REMARK 500 13 THR A 76 -174.93 -171.09
REMARK 500 13 MET A 94 108.84 -50.93
REMARK 500 13 ARG A 103 106.83 -175.53
REMARK 500 13 ASN A 106 -75.26 -60.34
REMARK 500 13 HIS A 114 66.28 76.05
REMARK 500 13 PRO A 115 -166.49 -69.77
REMARK 500 13 PHE A 119 -168.56 -107.03
REMARK 500 13 ALA A 120 14.15 -145.20
REMARK 500 13 ASP A 131 89.89 168.71
REMARK 500 13 ASN A 145 68.21 -176.71
REMARK 500 13 SER A 180 -87.44 61.06
REMARK 500 13 PHE A 202 109.75 -170.51
REMARK 500 13 ASP A 207 93.84 63.90
REMARK 500 13 THR A 213 140.63 -171.59
REMARK 500 13 ASN A 222 23.83 -156.28
REMARK 500 13 LEU A 224 97.39 -63.47
REMARK 500 13 GLN A 244 -74.67 -51.57
REMARK 500 13 THR A 247 49.06 36.82
REMARK 500 13 ALA A 269 -175.28 -65.93
REMARK 500 13 SER A 271 131.29 -177.93
REMARK 500 13 GLU A 289 44.23 -92.04
REMARK 500 13 PRO A 293 -170.78 -69.74
REMARK 500 13 GLU A 294 -174.85 63.32
REMARK 500 13 ARG A 295 162.62 63.19
REMARK 500 13 SER A 298 73.92 63.14
REMARK 500 13 PRO A 299 95.86 -69.73
REMARK 500 13 ILE A 301 110.17 64.82
REMARK 500 13 HIS A 340 170.35 62.71
REMARK 500 13 HIS A 341 94.49 62.85
REMARK 500 14 LEU A 2 73.56 -170.68
REMARK 500 14 PRO A 3 -172.02 -69.79
REMARK 500 14 LYS A 6 95.62 58.13
REMARK 500 14 PRO A 14 -170.25 -69.77
REMARK 500 14 CYS A 32 -119.27 173.03
REMARK 500 14 ASP A 33 -63.78 72.54
REMARK 500 14 ASP A 36 -82.78 -173.69
REMARK 500 14 ALA A 37 29.79 -175.96
REMARK 500 14 THR A 67 -57.98 171.49
REMARK 500 14 VAL A 73 -33.37 -160.57
REMARK 500 14 SER A 75 -66.84 172.76
REMARK 500 14 ASP A 89 -67.97 -120.70
REMARK 500 14 SER A 90 60.31 63.73
REMARK 500 14 ARG A 93 -75.13 -101.25
REMARK 500 14 THR A 98 -44.79 -134.45
REMARK 500 14 ARG A 103 116.60 -179.29
REMARK 500 14 ASN A 106 -77.44 -84.83
REMARK 500 14 PRO A 115 -177.50 -69.71
REMARK 500 14 SER A 117 -71.90 -69.08
REMARK 500 14 LEU A 130 -78.84 -48.56
REMARK 500 14 GLN A 133 53.70 179.20
REMARK 500 14 SER A 141 107.30 -161.45
REMARK 500 14 ASN A 145 53.94 -178.49
REMARK 500 14 LEU A 165 -76.46 -58.19
REMARK 500 14 SER A 180 -83.85 62.38
REMARK 500 14 PHE A 202 125.58 -173.67
REMARK 500 14 ASP A 207 -175.65 179.43
REMARK 500 14 TRP A 209 74.70 63.27
REMARK 500 14 GLU A 218 43.37 -78.05
REMARK 500 14 ASN A 222 -34.78 -175.89
REMARK 500 14 PRO A 226 0.34 -69.80
REMARK 500 14 GLN A 243 -74.97 -48.24
REMARK 500 14 GLN A 244 -59.36 -126.91
REMARK 500 14 THR A 249 -22.65 176.35
REMARK 500 14 PRO A 293 78.65 -69.75
REMARK 500 14 GLU A 294 -170.06 -178.49
REMARK 500 14 ALA A 296 105.32 63.52
REMARK 500 14 SER A 298 71.91 -159.76
REMARK 500 14 TRP A 300 -42.96 -167.02
REMARK 500 14 ALA A 302 -62.17 -94.03
REMARK 500 14 ILE A 328 -71.93 -75.51
REMARK 500 14 HIS A 338 -169.85 64.15
REMARK 500 14 HIS A 340 101.32 -164.44
REMARK 500 14 HIS A 341 136.67 -171.12
REMARK 500 15 LYS A 6 -50.24 -159.82
REMARK 500 15 LYS A 15 78.64 51.86
REMARK 500 15 CYS A 32 -169.31 -123.32
REMARK 500 15 ASP A 33 46.58 -100.33
REMARK 500 15 GLN A 35 36.99 -141.57
REMARK 500 15 HIS A 47 -176.53 -179.38
REMARK 500 15 VAL A 71 -51.36 -138.89
REMARK 500 15 SER A 75 -75.06 175.00
REMARK 500 15 GLU A 87 -178.61 178.87
REMARK 500 15 SER A 90 -75.03 -51.77
REMARK 500 15 THR A 91 40.98 38.43
REMARK 500 15 ARG A 92 -69.72 -108.56
REMARK 500 15 GLU A 97 -169.52 -62.09
REMARK 500 15 ARG A 103 117.92 -174.24
REMARK 500 15 ASN A 106 -76.59 -79.63
REMARK 500 15 HIS A 114 71.47 -114.46
REMARK 500 15 PHE A 119 -167.11 -118.46
REMARK 500 15 LEU A 130 -80.45 -56.22
REMARK 500 15 GLN A 133 101.75 -178.75
REMARK 500 15 PRO A 142 57.15 -69.78
REMARK 500 15 ASN A 145 34.97 176.03
REMARK 500 15 GLN A 149 -73.13 -69.13
REMARK 500 15 THR A 150 -74.79 -123.42
REMARK 500 15 ALA A 151 -62.54 -152.61
REMARK 500 15 ASN A 153 17.08 57.41
REMARK 500 15 LEU A 177 118.36 -169.38
REMARK 500 15 SER A 180 -82.00 65.41
REMARK 500 15 PHE A 202 111.22 -173.42
REMARK 500 15 ASP A 207 136.22 73.40
REMARK 500 15 THR A 208 -169.84 -164.96
REMARK 500 15 TRP A 209 -62.43 -174.58
REMARK 500 15 PRO A 211 70.30 -69.73
REMARK 500 15 GLU A 218 43.97 -77.53
REMARK 500 15 ASN A 222 -32.23 178.68
REMARK 500 15 PRO A 226 0.32 -69.71
REMARK 500 15 PHE A 239 -68.67 -97.93
REMARK 500 15 GLN A 244 166.01 179.90
REMARK 500 15 THR A 247 103.43 -49.25
REMARK 500 15 THR A 249 -27.20 172.68
REMARK 500 15 ALA A 283 76.68 -109.32
REMARK 500 15 GLN A 288 -167.97 -68.17
REMARK 500 15 PRO A 293 -174.18 -69.72
REMARK 500 15 ARG A 295 -178.05 -179.09
REMARK 500 15 ALA A 296 -169.32 -173.36
REMARK 500 15 TRP A 297 87.70 -167.69
REMARK 500 15 SER A 298 142.56 179.85
REMARK 500 15 PRO A 299 68.74 -69.74
REMARK 500 15 TRP A 300 85.20 177.53
REMARK 500 15 ASP A 310 93.88 -66.65
REMARK 500 15 HIS A 341 -171.07 -172.78
REMARK 500 15 HIS A 342 -73.92 -133.44
REMARK 500 16 PRO A 3 -179.78 -69.75
REMARK 500 16 LYS A 6 100.44 63.37
REMARK 500 16 ALA A 13 -63.18 -164.06
REMARK 500 16 LYS A 15 91.93 52.01
REMARK 500 16 LEU A 29 -63.44 -90.55
REMARK 500 16 CYS A 32 -177.89 73.20
REMARK 500 16 ASP A 36 -174.28 58.80
REMARK 500 16 ALA A 37 -59.12 74.63
REMARK 500 16 HIS A 47 111.79 -177.98
REMARK 500 16 LEU A 49 -70.65 -144.44
REMARK 500 16 VAL A 71 -56.46 -126.67
REMARK 500 16 SER A 75 -70.47 174.97
REMARK 500 16 THR A 76 -171.97 -175.52
REMARK 500 16 GLU A 88 170.79 -51.98
REMARK 500 16 GLU A 97 -75.32 -85.48
REMARK 500 16 ARG A 103 106.21 -176.41
REMARK 500 16 ASN A 106 -77.91 -93.47
REMARK 500 16 HIS A 114 45.57 -156.47
REMARK 500 16 ALA A 116 -77.46 -51.60
REMARK 500 16 ALA A 120 58.66 -175.37
REMARK 500 16 TRP A 121 51.79 -91.45
REMARK 500 16 LEU A 130 -126.76 -66.53
REMARK 500 16 ASP A 131 -60.01 168.14
REMARK 500 16 PRO A 144 74.49 -69.75
REMARK 500 16 HIS A 161 -70.59 -56.38
REMARK 500 16 GLN A 169 79.71 -112.81
REMARK 500 16 SER A 180 -88.80 53.08
REMARK 500 16 PHE A 202 113.58 -170.32
REMARK 500 16 ASP A 207 88.68 51.58
REMARK 500 16 TRP A 209 71.80 52.20
REMARK 500 16 GLU A 212 -73.81 -98.15
REMARK 500 16 GLN A 214 178.03 -56.29
REMARK 500 16 ASN A 215 78.21 63.41
REMARK 500 16 GLN A 243 37.33 -142.29
REMARK 500 16 GLN A 244 154.47 -49.69
REMARK 500 16 THR A 249 -26.43 172.92
REMARK 500 16 GLN A 288 -58.43 -129.84
REMARK 500 16 SER A 292 72.02 -174.17
REMARK 500 16 ALA A 296 96.55 -172.14
REMARK 500 16 TRP A 297 47.36 -172.86
REMARK 500 16 HIS A 339 71.18 54.25
REMARK 500 16 HIS A 340 92.35 -65.98
REMARK 500 16 HIS A 342 -61.24 -123.67
REMARK 500 17 LEU A 5 108.71 -51.82
REMARK 500 17 LYS A 6 -73.09 -87.47
REMARK 500 17 ALA A 7 135.09 -177.89
REMARK 500 17 ALA A 13 -62.37 -175.09
REMARK 500 17 PRO A 14 76.18 -69.76
REMARK 500 17 CYS A 32 -168.90 -119.53
REMARK 500 17 ASP A 33 44.44 -101.42
REMARK 500 17 GLN A 35 34.51 -143.06
REMARK 500 17 THR A 67 -56.84 -168.27
REMARK 500 17 GLN A 70 89.27 67.32
REMARK 500 17 VAL A 71 159.02 -49.88
REMARK 500 17 MET A 72 -31.51 80.21
REMARK 500 17 SER A 75 -54.70 175.11
REMARK 500 17 THR A 76 -175.74 179.45
REMARK 500 17 ASP A 89 -178.56 -64.90
REMARK 500 17 ARG A 103 104.96 -179.57
REMARK 500 17 PRO A 115 -169.71 -69.80
REMARK 500 17 SER A 117 -72.32 -64.10
REMARK 500 17 ALA A 120 44.44 -105.90
REMARK 500 17 TRP A 121 50.16 -117.33
REMARK 500 17 GLN A 122 14.89 -145.70
REMARK 500 17 TRP A 134 -170.56 42.07
REMARK 500 17 PRO A 142 -178.00 -69.76
REMARK 500 17 PRO A 147 63.89 -69.82
REMARK 500 17 SER A 180 -80.84 63.46
REMARK 500 17 ASP A 207 150.98 175.87
REMARK 500 17 TRP A 209 161.72 62.39
REMARK 500 17 PRO A 211 -86.65 -69.76
REMARK 500 17 GLN A 214 100.17 -179.26
REMARK 500 17 LYS A 219 89.93 -169.68
REMARK 500 17 ASN A 222 48.64 -94.76
REMARK 500 17 GLN A 244 -167.54 54.52
REMARK 500 17 ASP A 275 -74.46 -105.11
REMARK 500 17 SER A 292 73.55 61.92
REMARK 500 17 PRO A 293 -171.51 -69.83
REMARK 500 17 TRP A 297 106.97 -165.45
REMARK 500 17 ILE A 301 -71.56 -121.05
REMARK 500 17 ALA A 302 -62.26 -109.34
REMARK 500 17 ASP A 310 90.37 -69.40
REMARK 500 17 ILE A 325 59.76 -98.24
REMARK 500 17 HIS A 338 -73.57 177.13
REMARK 500 17 HIS A 339 34.85 179.45
REMARK 500 18 LEU A 2 71.88 -119.71
REMARK 500 18 PRO A 3 84.07 -69.78
REMARK 500 18 ALA A 7 152.54 65.27
REMARK 500 18 GLN A 8 98.64 63.45
REMARK 500 18 ALA A 9 66.72 -178.83
REMARK 500 18 PRO A 14 -170.89 -69.74
REMARK 500 18 CYS A 32 -0.67 68.40
REMARK 500 18 ASP A 33 33.17 170.49
REMARK 500 18 GLN A 35 29.61 -156.77
REMARK 500 18 HIS A 47 -169.32 179.03
REMARK 500 18 LEU A 49 -39.82 -158.27
REMARK 500 18 PRO A 68 63.68 -69.75
REMARK 500 18 VAL A 73 -58.00 -120.30
REMARK 500 18 ALA A 86 -76.11 -70.74
REMARK 500 18 THR A 91 97.51 -165.83
REMARK 500 18 MET A 94 -75.66 -130.40
REMARK 500 18 PRO A 115 -87.33 -69.72
REMARK 500 18 ALA A 120 103.27 -51.73
REMARK 500 18 TRP A 121 106.38 -31.01
REMARK 500 18 GLN A 122 44.37 -87.16
REMARK 500 18 GLN A 133 -39.99 -139.21
REMARK 500 18 TRP A 134 172.42 -52.27
REMARK 500 18 SER A 141 108.80 -166.09
REMARK 500 18 PRO A 147 -86.86 -69.73
REMARK 500 18 ASN A 153 -76.65 -52.54
REMARK 500 18 GLU A 156 -70.40 -61.12
REMARK 500 18 HIS A 161 -72.59 -61.32
REMARK 500 18 PRO A 170 3.68 -69.72
REMARK 500 18 SER A 180 -84.42 61.82
REMARK 500 18 PHE A 202 114.61 -170.07
REMARK 500 18 ASP A 207 109.38 64.08
REMARK 500 18 THR A 208 49.59 -168.73
REMARK 500 18 GLU A 212 81.51 -166.86
REMARK 500 18 GLU A 218 47.04 -87.87
REMARK 500 18 PHE A 239 -66.08 -98.15
REMARK 500 18 GLN A 244 -74.45 -69.10
REMARK 500 18 SER A 248 -76.03 -51.31
REMARK 500 18 THR A 249 11.77 -142.75
REMARK 500 18 GLN A 288 -74.39 -56.83
REMARK 500 18 GLU A 289 86.19 -179.45
REMARK 500 18 ALA A 296 87.23 57.93
REMARK 500 18 SER A 298 69.04 -118.97
REMARK 500 18 TRP A 300 -73.07 -132.61
REMARK 500 18 HIS A 339 170.64 63.16
REMARK 500 18 HIS A 340 -68.93 -120.16
REMARK 500 18 HIS A 342 -52.71 -122.55
REMARK 500 19 LYS A 6 104.32 -167.18
REMARK 500 19 ALA A 7 130.68 -175.08
REMARK 500 19 GLN A 8 156.42 64.45
REMARK 500 19 ALA A 13 64.84 67.10
REMARK 500 19 LYS A 15 34.31 176.20
REMARK 500 19 ASP A 36 -169.07 -178.27
REMARK 500 19 HIS A 47 -171.86 177.65
REMARK 500 19 THR A 67 -58.62 174.05
REMARK 500 19 PRO A 68 85.01 -69.76
REMARK 500 19 VAL A 71 -55.01 -151.75
REMARK 500 19 SER A 75 -66.48 169.79
REMARK 500 19 THR A 76 -171.24 -174.08
REMARK 500 19 ALA A 86 80.62 -178.54
REMARK 500 19 GLU A 88 -73.98 -53.56
REMARK 500 19 ASN A 106 -78.33 -108.41
REMARK 500 19 SER A 135 96.38 -56.25
REMARK 500 19 SER A 141 108.49 -160.69
REMARK 500 19 ASN A 145 48.09 -175.44
REMARK 500 19 GLN A 169 75.89 -156.11
REMARK 500 19 SER A 180 -81.10 63.59
REMARK 500 19 PHE A 202 131.12 -173.30
REMARK 500 19 ASP A 207 -162.10 63.77
REMARK 500 19 TRP A 209 161.89 60.74
REMARK 500 19 GLU A 212 -54.35 -133.84
REMARK 500 19 THR A 213 -43.74 -142.45
REMARK 500 19 ASN A 222 -34.14 -179.95
REMARK 500 19 THR A 249 -58.55 75.12
REMARK 500 19 ALA A 269 -177.75 -57.26
REMARK 500 19 ASP A 275 61.42 -114.39
REMARK 500 19 GLN A 288 -67.76 -155.34
REMARK 500 19 SER A 292 69.45 -162.21
REMARK 500 19 ARG A 295 -67.60 -139.16
REMARK 500 19 ILE A 301 -72.02 -122.59
REMARK 500 19 ALA A 302 -61.95 -109.77
REMARK 500 19 GLU A 303 119.06 -164.93
REMARK 500 19 HIS A 338 -72.60 -172.91
REMARK 500 19 HIS A 339 48.08 -170.34
REMARK 500 19 HIS A 341 172.11 -59.72
REMARK 500 20 ALA A 7 -169.61 -163.69
REMARK 500 20 ALA A 13 66.15 179.04
REMARK 500 20 PRO A 14 94.56 -69.72
REMARK 500 20 LYS A 15 28.76 -172.56
REMARK 500 20 GLN A 35 -79.10 -38.34
REMARK 500 20 ASP A 36 -80.45 168.76
REMARK 500 20 HIS A 47 157.73 66.90
REMARK 500 20 ALA A 48 -80.63 69.86
REMARK 500 20 THR A 67 -56.73 -169.44
REMARK 500 20 GLN A 70 -47.12 75.26
REMARK 500 20 VAL A 71 -67.47 68.63
REMARK 500 20 SER A 75 -59.03 169.42
REMARK 500 20 ASP A 85 -54.41 -125.56
REMARK 500 20 ALA A 86 -162.42 -73.09
REMARK 500 20 ARG A 93 148.63 -179.44
REMARK 500 20 MET A 94 126.44 -171.00
REMARK 500 20 THR A 98 -52.48 -124.48
REMARK 500 20 ARG A 103 103.89 -161.57
REMARK 500 20 PRO A 115 -168.90 -69.75
REMARK 500 20 SER A 117 118.54 -163.90
REMARK 500 20 ASP A 131 89.87 169.08
REMARK 500 20 SER A 141 108.00 -165.56
REMARK 500 20 HIS A 161 -72.22 -51.71
REMARK 500 20 GLN A 169 77.22 -153.51
REMARK 500 20 SER A 180 -80.62 64.22
REMARK 500 20 PHE A 202 115.10 -172.39
REMARK 500 20 ASP A 207 135.59 67.10
REMARK 500 20 THR A 208 -75.03 -161.47
REMARK 500 20 GLU A 212 162.44 -49.92
REMARK 500 20 ASN A 222 40.21 -96.77
REMARK 500 20 PRO A 226 0.06 -69.73
REMARK 500 20 GLN A 243 37.04 -145.17
REMARK 500 20 THR A 249 17.14 -148.60
REMARK 500 20 ASP A 275 70.95 -113.70
REMARK 500 20 GLN A 288 37.79 -160.22
REMARK 500 20 SER A 292 70.73 51.61
REMARK 500 20 GLU A 294 85.79 178.99
REMARK 500 20 ARG A 295 -76.23 -167.19
REMARK 500 20 ALA A 296 -169.82 51.31
REMARK 500 20 TRP A 297 80.20 60.99
REMARK 500 20 SER A 298 159.36 179.90
REMARK 500 20 ASP A 310 93.61 -67.22
REMARK 500 20 HIS A 338 -68.59 -164.13
REMARK 500 20 HIS A 339 96.07 -168.25
REMARK 500
REMARK 500 REMARK: NULL
DBREF 2ROQ A 2 335 UNP P11454 ENTF_ECOLI 960 1293
SEQADV 2ROQ MET A 1 UNP P11454 EXPRESSION TAG
SEQADV 2ROQ ALA A 48 UNP P11454 SER 1006 ENGINEERED
SEQADV 2ROQ LEU A 336 UNP P11454 EXPRESSION TAG
SEQADV 2ROQ GLU A 337 UNP P11454 EXPRESSION TAG
SEQADV 2ROQ HIS A 338 UNP P11454 EXPRESSION TAG
SEQADV 2ROQ HIS A 339 UNP P11454 EXPRESSION TAG
SEQADV 2ROQ HIS A 340 UNP P11454 EXPRESSION TAG
SEQADV 2ROQ HIS A 341 UNP P11454 EXPRESSION TAG
SEQADV 2ROQ HIS A 342 UNP P11454 EXPRESSION TAG
SEQADV 2ROQ HIS A 343 UNP P11454 EXPRESSION TAG
SEQRES 1 A 343 MET LEU PRO GLU LEU LYS ALA GLN ALA PRO GLY ARG ALA
SEQRES 2 A 343 PRO LYS ALA GLY SER GLU THR ILE ILE ALA ALA ALA PHE
SEQRES 3 A 343 SER SER LEU LEU GLY CYS ASP VAL GLN ASP ALA ASP ALA
SEQRES 4 A 343 ASP PHE PHE ALA LEU GLY GLY HIS ALA LEU LEU ALA MET
SEQRES 5 A 343 LYS LEU ALA ALA GLN LEU SER ARG GLN VAL ALA ARG GLN
SEQRES 6 A 343 VAL THR PRO GLY GLN VAL MET VAL ALA SER THR VAL ALA
SEQRES 7 A 343 LYS LEU ALA THR ILE ILE ASP ALA GLU GLU ASP SER THR
SEQRES 8 A 343 ARG ARG MET GLY PHE GLU THR ILE LEU PRO LEU ARG GLU
SEQRES 9 A 343 GLY ASN GLY PRO THR LEU PHE CYS PHE HIS PRO ALA SER
SEQRES 10 A 343 GLY PHE ALA TRP GLN PHE SER VAL LEU SER ARG TYR LEU
SEQRES 11 A 343 ASP PRO GLN TRP SER ILE ILE GLY ILE GLN SER PRO ARG
SEQRES 12 A 343 PRO ASN GLY PRO MET GLN THR ALA ALA ASN LEU ASP GLU
SEQRES 13 A 343 VAL CYS GLU ALA HIS LEU ALA THR LEU LEU GLU GLN GLN
SEQRES 14 A 343 PRO HIS GLY PRO TYR TYR LEU LEU GLY TYR SER LEU GLY
SEQRES 15 A 343 GLY THR LEU ALA GLN GLY ILE ALA ALA ARG LEU ARG ALA
SEQRES 16 A 343 ARG GLY GLU GLN VAL ALA PHE LEU GLY LEU LEU ASP THR
SEQRES 17 A 343 TRP PRO PRO GLU THR GLN ASN TRP GLN GLU LYS GLU ALA
SEQRES 18 A 343 ASN GLY LEU ASP PRO GLU VAL LEU ALA GLU ILE ASN ARG
SEQRES 19 A 343 GLU ARG GLU ALA PHE LEU ALA ALA GLN GLN GLY SER THR
SEQRES 20 A 343 SER THR GLU LEU PHE THR THR ILE GLU GLY ASN TYR ALA
SEQRES 21 A 343 ASP ALA VAL ARG LEU LEU THR THR ALA HIS SER VAL PRO
SEQRES 22 A 343 PHE ASP GLY LYS ALA THR LEU PHE VAL ALA GLU ARG THR
SEQRES 23 A 343 LEU GLN GLU GLY MET SER PRO GLU ARG ALA TRP SER PRO
SEQRES 24 A 343 TRP ILE ALA GLU LEU ASP ILE TYR ARG GLN ASP CYS ALA
SEQRES 25 A 343 HIS VAL ASP ILE ILE SER PRO GLY THR PHE GLU LYS ILE
SEQRES 26 A 343 GLY PRO ILE ILE ARG ALA THR LEU ASN ARG LEU GLU HIS
SEQRES 27 A 343 HIS HIS HIS HIS HIS
HELIX 1 1 GLY A 17 LEU A 30 1 14
HELIX 2 2 ASP A 40 GLY A 45 1 6
HELIX 3 3 LEU A 49 VAL A 62 1 14
HELIX 4 4 THR A 76 ASP A 85 1 10
HELIX 5 5 PHE A 123 ASP A 131 1 9
HELIX 6 6 ALA A 152 GLN A 169 1 18
HELIX 7 7 LEU A 181 GLY A 197 1 17
HELIX 8 8 ASN A 215 GLY A 223 5 9
HELIX 9 9 GLU A 227 LEU A 240 1 14
HELIX 10 10 THR A 249 LEU A 266 1 18
HELIX 11 11 ARG A 285 LEU A 287 5 3
HELIX 12 12 SER A 318 ILE A 325 1 8
HELIX 13 13 PRO A 327 HIS A 338 1 12
SHEET 1 A 7 LEU A 100 ARG A 103 0
SHEET 2 A 7 SER A 135 GLY A 138 -1 O ILE A 136 N ARG A 103
SHEET 3 A 7 THR A 109 CYS A 112 1 N LEU A 110 O SER A 135
SHEET 4 A 7 TYR A 175 TYR A 179 1 O LEU A 177 N PHE A 111
SHEET 5 A 7 PHE A 202 LEU A 206 1 O GLY A 204 N LEU A 176
SHEET 6 A 7 LYS A 277 ALA A 283 1 O THR A 279 N LEU A 205
SHEET 7 A 7 GLU A 303 GLN A 309 1 O TYR A 307 N VAL A 282
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 5228 HIS A 343
ENDMDL
MODEL 2
TER 5228 HIS A 343
ENDMDL
MODEL 3
TER 5228 HIS A 343
ENDMDL
MODEL 4
TER 5228 HIS A 343
ENDMDL
MODEL 5
TER 5228 HIS A 343
ENDMDL
MODEL 6
TER 5228 HIS A 343
ENDMDL
MODEL 7
TER 5228 HIS A 343
ENDMDL
MODEL 8
TER 5228 HIS A 343
ENDMDL
MODEL 9
TER 5228 HIS A 343
ENDMDL
MODEL 10
TER 5228 HIS A 343
ENDMDL
MODEL 11
TER 5228 HIS A 343
ENDMDL
MODEL 12
TER 5228 HIS A 343
ENDMDL
MODEL 13
TER 5228 HIS A 343
ENDMDL
MODEL 14
TER 5228 HIS A 343
ENDMDL
MODEL 15
TER 5228 HIS A 343
ENDMDL
MODEL 16
TER 5228 HIS A 343
ENDMDL
MODEL 17
TER 5228 HIS A 343
ENDMDL
MODEL 18
TER 5228 HIS A 343
ENDMDL
MODEL 19
TER 5228 HIS A 343
ENDMDL
MODEL 20
TER 5228 HIS A 343
ENDMDL
MASTER 974 0 0 13 7 0 0 610454 20 0 27
END |