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HEADER HYDROLASE 04-APR-08 2RON
TITLE THE EXTERNAL THIOESTERASE OF THE SURFACTIN-SYNTHETASE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: SURFACTIN SYNTHETASE THIOESTERASE SUBUNIT;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: COLD SHOCK PROTEIN CSI16;
COMPND 5 EC: 3.1.2.-;
COMPND 6 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;
SOURCE 3 GENE: SRFAD;
SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 5 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3) STAR;
SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: VECTOR;
SOURCE 7 EXPRESSION_SYSTEM_VECTOR: PET
KEYWDS THIOESTERASE, NON-RIBOSOMAL PEPTIDE SYNTHETASE, TEII, NRPS,
KEYWDS 2 A/B HYDROLASE, PCP REGENERATION, ANTIBIOTIC BIOSYNTHESIS,
KEYWDS 3 CYTOPLASM, HYDROLASE, SPORULATION, STRESS RESPONSE
EXPDTA NMR, 20 STRUCTURES
AUTHOR A.KOGLIN,F.LOHR,F.BERNHARD,V.R.ROGOV,D.P.FRUEH,E.R.STRIETER,
AUTHOR 2 M.R.MOFID,P.GUENTERT,G.WAGNER,C.T.WALSH,M.A.MARAHIEL,
AUTHOR 3 V.DOETSCH
REVDAT 1 12-AUG-08 2RON 0
JRNL AUTH A.KOGLIN,F.LOHR,F.BERNHARD,V.R.ROGOV,D.P.FRUE,
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 WHEN THE FOLD FITS THE FUNCTION: THE EXTERNAL
JRNL TITL 2 THIOESTERASE OF THE SURFACTIN-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 : CYANA 2.1
REMARK 3 AUTHORS : GUNTERT, MUMENTHALER AND WUTHRICH
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2RON 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 RCSB150100.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 289
REMARK 210 PH : 6.8
REMARK 210 IONIC STRENGTH : 0.15
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 80 MM SODIUM CHLORIDE, 50 MM
REMARK 210 SODIUM PHOSPHATE, 1 MM DTT, 1
REMARK 210 MM [U-100% 13C; U-100% 15N;
REMARK 210 80% 2H] TEII, 95% H2O/5% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-15N HSQC, 3D CBCA(CO)
REMARK 210 NH, 3D HNCACB, 3D HCCH-TOCSY,
REMARK 210 3D HNCO, 3D HN(CO)CA, 3D 1H-
REMARK 210 15N NOESY, 3D 1H-13C NOESY, 3D
REMARK 210 HNHA, 4D HNNH NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ, 700 MHZ, 900 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : SPARKY 3.111, XWINNMR 3.5,
REMARK 210 CYANA 2.1
REMARK 210 METHOD USED : SIMULATED ANNEALING, TORSION
REMARK 210 ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 150
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION
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 SER A 7 95.49 -160.05
REMARK 500 1 GLU A 12 -70.08 -75.39
REMARK 500 1 PRO A 20 -170.74 -69.81
REMARK 500 1 THR A 52 -69.88 -102.65
REMARK 500 1 ASN A 53 -66.63 -128.09
REMARK 500 1 SER A 56 -74.57 -48.88
REMARK 500 1 LEU A 74 -68.35 -101.10
REMARK 500 1 ARG A 75 137.66 -170.10
REMARK 500 1 PRO A 76 -167.11 -69.72
REMARK 500 1 PHE A 80 119.58 -168.29
REMARK 500 1 ILE A 104 123.22 -170.03
REMARK 500 1 PRO A 106 88.53 -69.75
REMARK 500 1 ALA A 108 -75.44 -98.35
REMARK 500 1 GLN A 115 109.28 -53.45
REMARK 500 1 ILE A 137 53.73 38.31
REMARK 500 1 GLN A 138 -71.37 -121.35
REMARK 500 1 SER A 154 -70.95 -101.08
REMARK 500 1 PHE A 156 70.06 65.99
REMARK 500 1 SER A 159 105.98 -48.82
REMARK 500 1 SER A 162 -73.36 -67.48
REMARK 500 1 SER A 180 -61.33 -178.75
REMARK 500 1 PRO A 181 -165.37 -69.84
REMARK 500 1 ASP A 190 -72.92 -69.62
REMARK 500 2 SER A 2 145.92 -172.40
REMARK 500 2 SER A 7 92.05 -167.60
REMARK 500 2 GLU A 12 -70.03 -80.62
REMARK 500 2 CYS A 18 113.00 -165.15
REMARK 500 2 PRO A 20 -175.17 -69.77
REMARK 500 2 LEU A 61 -75.86 -59.15
REMARK 500 2 GLU A 63 -70.08 -55.85
REMARK 500 2 ASN A 73 91.99 -65.96
REMARK 500 2 PRO A 76 -167.21 -69.76
REMARK 500 2 MET A 87 -63.83 -99.42
REMARK 500 2 ILE A 104 120.73 -170.02
REMARK 500 2 PRO A 106 96.53 -69.81
REMARK 500 2 ALA A 108 -75.31 -89.65
REMARK 500 2 ARG A 121 107.89 -51.52
REMARK 500 2 PHE A 132 -70.46 -59.09
REMARK 500 2 ILE A 137 40.63 39.25
REMARK 500 2 GLN A 138 -62.86 -92.87
REMARK 500 2 SER A 154 -72.61 -128.42
REMARK 500 2 PHE A 156 71.74 65.62
REMARK 500 2 SER A 159 100.25 -55.80
REMARK 500 2 SER A 180 -60.84 178.36
REMARK 500 2 PRO A 181 -168.62 -69.79
REMARK 500 2 ASP A 190 -72.40 -83.87
REMARK 500 2 LYS A 192 -38.23 -130.50
REMARK 500 2 MET A 217 171.81 -53.05
REMARK 500 3 GLU A 71 179.49 -57.62
REMARK 500 3 LEU A 72 104.33 -52.64
REMARK 500 3 PRO A 76 -166.42 -69.71
REMARK 500 3 PHE A 80 118.69 -162.66
REMARK 500 3 MET A 87 -71.39 -110.52
REMARK 500 3 PRO A 106 93.40 -69.71
REMARK 500 3 ALA A 108 -73.42 -132.34
REMARK 500 3 GLN A 120 96.36 -66.26
REMARK 500 3 ILE A 137 44.03 38.72
REMARK 500 3 GLN A 138 -58.71 -123.18
REMARK 500 3 ALA A 144 141.37 -170.05
REMARK 500 3 GLU A 145 -47.37 -133.70
REMARK 500 3 SER A 154 -70.42 -97.65
REMARK 500 3 PHE A 156 71.34 67.01
REMARK 500 3 SER A 159 103.27 -58.17
REMARK 500 3 SER A 180 -61.43 -179.40
REMARK 500 3 PRO A 181 -164.91 -69.78
REMARK 500 3 LEU A 188 40.76 39.75
REMARK 500 3 ASP A 190 -72.76 -51.68
REMARK 500 3 PHE A 212 102.74 -161.02
REMARK 500 3 ALA A 232 -71.16 -51.76
REMARK 500 4 ASP A 9 94.27 -160.84
REMARK 500 4 CYS A 18 111.52 -160.10
REMARK 500 4 PRO A 20 90.73 -69.82
REMARK 500 4 SER A 56 -74.04 -67.91
REMARK 500 4 LEU A 61 -72.87 -59.81
REMARK 500 4 GLU A 71 -172.82 -58.96
REMARK 500 4 LEU A 72 99.63 -56.20
REMARK 500 4 PRO A 76 -165.74 -69.74
REMARK 500 4 MET A 87 -75.74 -119.87
REMARK 500 4 ALA A 96 -70.23 -60.65
REMARK 500 4 LYS A 98 -71.89 -57.95
REMARK 500 4 GLU A 100 -74.39 -62.16
REMARK 500 4 PRO A 106 93.63 -69.73
REMARK 500 4 ALA A 108 -76.67 -75.99
REMARK 500 4 ARG A 121 96.04 -60.88
REMARK 500 4 ILE A 137 51.28 38.94
REMARK 500 4 GLN A 138 -61.79 -121.16
REMARK 500 4 GLU A 145 -42.12 -133.42
REMARK 500 4 SER A 154 -59.57 -133.07
REMARK 500 4 PHE A 156 68.74 60.31
REMARK 500 4 PRO A 158 53.45 -69.74
REMARK 500 4 SER A 162 -73.52 -64.52
REMARK 500 4 GLN A 169 58.96 39.11
REMARK 500 4 SER A 180 -61.16 176.36
REMARK 500 4 PRO A 181 -170.96 -69.78
REMARK 500 4 ASP A 190 -72.23 -49.60
REMARK 500 5 SER A 7 102.64 -166.95
REMARK 500 5 ALA A 10 19.90 59.37
REMARK 500 5 GLU A 12 -70.07 -77.58
REMARK 500 5 CYS A 18 115.57 -165.04
REMARK 500 5 LEU A 61 -75.05 -51.76
REMARK 500 5 GLU A 63 -74.33 -59.04
REMARK 500 5 GLU A 71 174.83 -53.64
REMARK 500 5 PRO A 76 -167.44 -69.78
REMARK 500 5 PRO A 106 95.85 -69.82
REMARK 500 5 ALA A 108 -75.77 -98.77
REMARK 500 5 HIS A 126 -70.08 -83.99
REMARK 500 5 ILE A 137 42.53 39.23
REMARK 500 5 GLN A 138 -61.94 -107.58
REMARK 500 5 PRO A 143 97.68 -69.72
REMARK 500 5 SER A 154 -72.09 -132.17
REMARK 500 5 PHE A 156 64.02 65.79
REMARK 500 5 LEU A 157 157.14 -49.75
REMARK 500 5 PRO A 158 42.64 -69.71
REMARK 500 5 SER A 162 -72.93 -62.47
REMARK 500 5 GLN A 179 119.14 -168.03
REMARK 500 5 SER A 180 -61.75 -179.48
REMARK 500 5 PRO A 181 -165.30 -69.73
REMARK 500 5 LEU A 188 47.69 33.87
REMARK 500 5 ASP A 190 -72.48 -105.49
REMARK 500 5 HIS A 210 114.11 -160.42
REMARK 500 6 SER A 2 101.48 -55.44
REMARK 500 6 GLU A 12 -70.10 -82.73
REMARK 500 6 CYS A 18 108.79 -165.40
REMARK 500 6 PRO A 76 -167.74 -69.74
REMARK 500 6 GLU A 100 -74.96 -60.91
REMARK 500 6 PRO A 106 90.59 -69.75
REMARK 500 6 ALA A 108 -75.09 -96.31
REMARK 500 6 HIS A 126 -72.00 -51.07
REMARK 500 6 ILE A 137 49.82 38.66
REMARK 500 6 GLN A 138 -64.96 -122.94
REMARK 500 6 GLU A 145 -41.32 -133.10
REMARK 500 6 SER A 154 -71.91 -131.81
REMARK 500 6 PHE A 156 62.68 66.91
REMARK 500 6 PRO A 158 48.88 -69.77
REMARK 500 6 ARG A 161 -74.25 -59.92
REMARK 500 6 PHE A 170 -36.83 -130.30
REMARK 500 6 SER A 180 -61.43 -178.89
REMARK 500 6 PRO A 181 -167.54 -69.74
REMARK 500 6 ASP A 190 -72.58 -50.59
REMARK 500 6 ILE A 239 44.31 37.48
REMARK 500 7 SER A 7 89.92 -165.91
REMARK 500 7 PRO A 20 90.87 -69.79
REMARK 500 7 PRO A 76 -167.44 -69.74
REMARK 500 7 ILE A 104 124.20 -170.01
REMARK 500 7 PRO A 106 91.24 -69.77
REMARK 500 7 ALA A 108 -75.54 -90.59
REMARK 500 7 ILE A 137 40.25 39.53
REMARK 500 7 GLN A 138 -68.59 -108.52
REMARK 500 7 GLU A 145 -41.52 -133.24
REMARK 500 7 SER A 154 -69.67 -90.68
REMARK 500 7 PHE A 156 62.66 64.46
REMARK 500 7 PRO A 158 34.92 -69.76
REMARK 500 7 GLU A 168 -37.97 -131.03
REMARK 500 7 GLN A 179 118.08 -167.12
REMARK 500 7 SER A 180 -61.61 -179.98
REMARK 500 7 PRO A 181 -166.25 -69.85
REMARK 500 7 MET A 217 164.76 -49.19
REMARK 500 7 GLN A 241 91.51 -166.62
REMARK 500 8 SER A 2 118.41 -174.76
REMARK 500 8 SER A 7 103.38 -168.04
REMARK 500 8 GLU A 12 -70.09 -80.74
REMARK 500 8 CYS A 18 105.10 -165.13
REMARK 500 8 PRO A 48 -178.36 -69.82
REMARK 500 8 GLN A 54 179.09 -55.39
REMARK 500 8 LEU A 61 -71.78 -54.52
REMARK 500 8 PRO A 76 -167.49 -69.76
REMARK 500 8 ILE A 104 124.44 -170.06
REMARK 500 8 PRO A 106 91.83 -69.73
REMARK 500 8 ALA A 108 -76.53 -114.54
REMARK 500 8 HIS A 126 -72.05 -79.34
REMARK 500 8 ILE A 137 52.95 38.74
REMARK 500 8 GLN A 138 -72.06 -127.53
REMARK 500 8 PRO A 143 91.14 -69.78
REMARK 500 8 ASN A 149 -75.13 -59.70
REMARK 500 8 SER A 154 -73.94 -132.07
REMARK 500 8 PHE A 156 66.75 64.47
REMARK 500 8 LEU A 157 157.30 -49.77
REMARK 500 8 PRO A 158 49.05 -69.78
REMARK 500 8 SER A 162 -73.76 -63.90
REMARK 500 8 TYR A 164 -70.70 -46.36
REMARK 500 8 LEU A 167 -73.09 -105.85
REMARK 500 8 SER A 180 -61.13 -179.70
REMARK 500 8 PRO A 181 -163.43 -69.71
REMARK 500 8 ASP A 190 -72.79 -50.71
REMARK 500 9 CYS A 18 119.49 -163.27
REMARK 500 9 PRO A 20 90.81 -69.70
REMARK 500 9 GLU A 41 109.95 -51.52
REMARK 500 9 LEU A 61 -70.18 -52.16
REMARK 500 9 GLU A 71 -63.99 -99.23
REMARK 500 9 LEU A 72 -179.99 -64.13
REMARK 500 9 PRO A 76 -167.04 -69.82
REMARK 500 9 MET A 87 -68.35 -104.24
REMARK 500 9 PRO A 106 95.52 -69.74
REMARK 500 9 ALA A 108 -75.36 -83.31
REMARK 500 9 GLN A 115 108.82 -51.42
REMARK 500 9 PHE A 132 -70.90 -64.71
REMARK 500 9 ILE A 137 41.75 35.06
REMARK 500 9 ALA A 144 127.43 -170.03
REMARK 500 9 SER A 154 -72.72 -132.18
REMARK 500 9 PHE A 156 70.19 65.24
REMARK 500 9 SER A 159 100.41 -56.14
REMARK 500 9 SER A 162 -73.88 -60.61
REMARK 500 9 SER A 180 -61.58 -179.30
REMARK 500 9 PRO A 181 -164.19 -69.79
REMARK 500 9 LEU A 188 42.53 37.42
REMARK 500 9 ASP A 190 -71.58 -48.63
REMARK 500 9 MET A 217 170.89 -51.31
REMARK 500 9 GLN A 241 108.84 -51.14
REMARK 500 10 SER A 7 103.70 -168.02
REMARK 500 10 GLU A 12 -70.07 -78.72
REMARK 500 10 CYS A 18 98.80 -165.15
REMARK 500 10 PRO A 20 -177.71 -69.83
REMARK 500 10 PRO A 48 -178.18 -69.74
REMARK 500 10 THR A 52 -70.10 -127.98
REMARK 500 10 PRO A 76 -166.76 -69.73
REMARK 500 10 ARG A 94 -75.34 -50.55
REMARK 500 10 ALA A 96 -77.35 -64.76
REMARK 500 10 PRO A 106 83.35 -69.75
REMARK 500 10 PRO A 117 74.35 -69.73
REMARK 500 10 HIS A 118 140.72 -171.09
REMARK 500 10 ARG A 121 103.38 -51.28
REMARK 500 10 LEU A 127 137.52 -170.06
REMARK 500 10 ILE A 137 52.64 38.35
REMARK 500 10 GLN A 138 -71.21 -119.57
REMARK 500 10 ALA A 144 118.30 -168.68
REMARK 500 10 ASN A 149 -70.95 -66.92
REMARK 500 10 SER A 154 -73.35 -133.17
REMARK 500 10 PHE A 156 68.61 65.50
REMARK 500 10 PRO A 158 56.31 -69.75
REMARK 500 10 ARG A 161 -72.17 -55.57
REMARK 500 10 GLU A 168 -36.07 -130.81
REMARK 500 10 GLN A 179 105.61 -168.69
REMARK 500 10 SER A 180 -60.16 176.93
REMARK 500 10 PRO A 181 -170.65 -69.80
REMARK 500 10 LEU A 188 47.31 38.70
REMARK 500 10 ASP A 190 -72.12 -43.25
REMARK 500 11 ALA A 10 19.91 59.78
REMARK 500 11 GLU A 12 -70.03 -86.55
REMARK 500 11 PRO A 20 -173.86 -69.78
REMARK 500 11 SER A 56 -74.59 -51.58
REMARK 500 11 LEU A 61 -72.60 -69.69
REMARK 500 11 ASN A 73 92.01 -67.72
REMARK 500 11 PRO A 76 -167.07 -69.74
REMARK 500 11 MET A 90 -71.66 -66.26
REMARK 500 11 THR A 92 -70.70 -50.56
REMARK 500 11 PRO A 106 95.64 -69.76
REMARK 500 11 ALA A 108 -75.96 -96.69
REMARK 500 11 ILE A 137 57.95 37.88
REMARK 500 11 GLN A 138 -69.68 -130.41
REMARK 500 11 GLU A 145 -39.52 -133.08
REMARK 500 11 ASN A 149 -73.90 -65.20
REMARK 500 11 SER A 154 -72.11 -132.30
REMARK 500 11 PHE A 156 67.78 67.98
REMARK 500 11 SER A 159 98.62 -64.88
REMARK 500 11 ARG A 161 -73.20 -57.26
REMARK 500 11 ASP A 163 -70.14 -64.29
REMARK 500 11 GLU A 168 -39.16 -131.92
REMARK 500 11 GLU A 171 159.83 -48.40
REMARK 500 11 SER A 180 -61.46 -178.63
REMARK 500 11 PRO A 181 -166.90 -69.74
REMARK 500 11 LEU A 188 57.18 32.86
REMARK 500 11 ASP A 190 -69.55 -106.76
REMARK 500 11 ALA A 197 -70.48 -57.48
REMARK 500 12 SER A 7 90.00 -167.98
REMARK 500 12 PRO A 20 92.66 -69.75
REMARK 500 12 ASN A 53 -70.08 -90.28
REMARK 500 12 PRO A 76 -167.28 -69.77
REMARK 500 12 MET A 87 -68.42 -108.49
REMARK 500 12 MET A 90 -72.65 -65.17
REMARK 500 12 THR A 92 -74.21 -59.41
REMARK 500 12 PRO A 106 95.70 -69.79
REMARK 500 12 ALA A 108 -75.40 -86.19
REMARK 500 12 ILE A 137 51.69 38.63
REMARK 500 12 GLN A 138 -72.24 -110.98
REMARK 500 12 PRO A 143 96.01 -69.73
REMARK 500 12 ALA A 144 116.30 -170.07
REMARK 500 12 SER A 154 -72.71 -131.99
REMARK 500 12 PHE A 156 72.23 63.83
REMARK 500 12 LEU A 157 160.86 -47.78
REMARK 500 12 SER A 159 96.81 -59.38
REMARK 500 12 SER A 180 -61.95 -178.69
REMARK 500 12 PRO A 181 -168.13 -69.80
REMARK 500 12 ASP A 190 -72.33 -82.13
REMARK 500 13 SER A 7 89.92 -167.58
REMARK 500 13 GLU A 12 -70.09 -81.16
REMARK 500 13 CYS A 18 90.90 -165.50
REMARK 500 13 PRO A 20 -171.32 -69.74
REMARK 500 13 THR A 52 -65.56 -127.96
REMARK 500 13 ASN A 53 -70.08 -128.04
REMARK 500 13 ILE A 58 60.14 63.47
REMARK 500 13 PRO A 76 -167.64 -69.74
REMARK 500 13 THR A 92 -70.01 -66.11
REMARK 500 13 ILE A 104 120.84 -170.06
REMARK 500 13 PRO A 106 87.15 -69.78
REMARK 500 13 ALA A 108 -76.38 -96.62
REMARK 500 13 PHE A 132 -74.34 -65.91
REMARK 500 13 ILE A 137 42.28 39.29
REMARK 500 13 GLN A 138 -64.05 -108.89
REMARK 500 13 PRO A 143 94.84 -69.79
REMARK 500 13 GLU A 145 -38.71 -132.85
REMARK 500 13 PHE A 156 65.50 66.82
REMARK 500 13 LEU A 157 158.62 -48.38
REMARK 500 13 SER A 159 101.82 -53.29
REMARK 500 13 SER A 162 -70.67 -60.73
REMARK 500 13 SER A 180 -62.01 -175.64
REMARK 500 13 PRO A 181 -163.99 -69.68
REMARK 500 13 LEU A 188 52.17 32.51
REMARK 500 13 LEU A 219 -55.42 -127.50
REMARK 500 13 PRO A 238 53.54 -69.76
REMARK 500 13 ILE A 239 49.60 36.90
REMARK 500 14 SER A 7 110.17 -168.07
REMARK 500 14 ALA A 10 19.67 59.21
REMARK 500 14 PRO A 76 -166.47 -69.72
REMARK 500 14 ALA A 96 -73.43 -51.63
REMARK 500 14 PRO A 106 96.55 -69.79
REMARK 500 14 ALA A 108 -75.53 -114.58
REMARK 500 14 ILE A 137 40.68 39.34
REMARK 500 14 PRO A 143 77.56 -69.69
REMARK 500 14 GLU A 145 -35.82 -133.60
REMARK 500 14 ASN A 149 -75.06 -66.36
REMARK 500 14 SER A 154 -71.24 -131.61
REMARK 500 14 PHE A 156 65.69 65.61
REMARK 500 14 PRO A 158 38.86 -69.71
REMARK 500 14 GLU A 168 -39.14 -130.70
REMARK 500 14 SER A 180 -61.36 -179.35
REMARK 500 14 PRO A 181 -165.01 -69.77
REMARK 500 14 ASP A 190 -72.98 -58.59
REMARK 500 14 ASP A 206 161.32 -47.77
REMARK 500 14 MET A 217 164.13 -48.76
REMARK 500 15 SER A 7 102.26 -167.47
REMARK 500 15 GLU A 12 -70.06 -91.83
REMARK 500 15 PRO A 20 -178.82 -69.80
REMARK 500 15 ILE A 58 60.11 62.53
REMARK 500 15 LEU A 61 -70.26 -51.31
REMARK 500 15 PRO A 76 -167.48 -69.79
REMARK 500 15 PRO A 106 83.10 -69.78
REMARK 500 15 ALA A 108 -75.68 -132.52
REMARK 500 15 HIS A 126 -71.96 -57.52
REMARK 500 15 ILE A 137 42.30 38.85
REMARK 500 15 ALA A 144 119.14 -170.08
REMARK 500 15 ASN A 149 -70.04 -66.00
REMARK 500 15 SER A 154 -72.61 -130.13
REMARK 500 15 PHE A 156 60.57 65.66
REMARK 500 15 LEU A 157 157.11 -46.71
REMARK 500 15 SER A 159 90.92 -65.78
REMARK 500 15 SER A 162 -72.70 -61.65
REMARK 500 15 GLN A 169 51.71 39.45
REMARK 500 15 SER A 180 -61.82 178.70
REMARK 500 15 PRO A 181 -165.32 -69.76
REMARK 500 15 LEU A 188 50.11 33.09
REMARK 500 15 ASP A 190 -72.38 -101.83
REMARK 500 15 MET A 217 171.63 -52.10
REMARK 500 16 SER A 2 118.90 -165.38
REMARK 500 16 GLU A 12 -70.17 -80.58
REMARK 500 16 CYS A 18 90.94 -164.49
REMARK 500 16 PRO A 20 91.36 -69.74
REMARK 500 16 HIS A 50 178.16 -58.19
REMARK 500 16 LEU A 61 -75.78 -54.86
REMARK 500 16 THR A 65 -75.14 -47.68
REMARK 500 16 GLU A 71 -73.20 -69.79
REMARK 500 16 PRO A 76 -166.82 -69.79
REMARK 500 16 PRO A 106 93.55 -69.78
REMARK 500 16 ALA A 108 -73.50 -90.08
REMARK 500 16 ARG A 121 102.51 -52.21
REMARK 500 16 HIS A 126 -72.08 -79.88
REMARK 500 16 ASP A 130 -70.51 -47.32
REMARK 500 16 PHE A 132 -74.52 -53.25
REMARK 500 16 ILE A 137 51.80 38.79
REMARK 500 16 ALA A 144 119.04 -170.04
REMARK 500 16 ASN A 149 -75.19 -71.88
REMARK 500 16 SER A 154 -72.85 -127.91
REMARK 500 16 PHE A 156 63.57 65.98
REMARK 500 16 PRO A 158 39.25 -69.80
REMARK 500 16 SER A 162 -74.48 -65.35
REMARK 500 16 SER A 180 -61.97 178.12
REMARK 500 16 PRO A 181 -164.45 -69.76
REMARK 500 16 LYS A 192 -41.91 -130.22
REMARK 500 16 MET A 217 172.42 -52.08
REMARK 500 16 ALA A 232 -75.18 -50.63
REMARK 500 17 SER A 2 94.48 -62.80
REMARK 500 17 SER A 7 103.27 -166.73
REMARK 500 17 ALA A 10 19.73 59.72
REMARK 500 17 GLU A 12 -70.07 -76.69
REMARK 500 17 PRO A 20 -179.58 -69.76
REMARK 500 17 PRO A 48 -178.35 -69.77
REMARK 500 17 ASN A 53 -64.29 -128.02
REMARK 500 17 ILE A 58 60.12 64.49
REMARK 500 17 GLU A 63 -72.44 -54.87
REMARK 500 17 LEU A 74 -70.70 -105.33
REMARK 500 17 PRO A 76 -167.18 -69.80
REMARK 500 17 PRO A 106 90.34 -69.79
REMARK 500 17 ALA A 108 -76.32 -116.04
REMARK 500 17 PRO A 117 85.55 -69.77
REMARK 500 17 HIS A 118 139.32 -170.92
REMARK 500 17 ILE A 137 40.17 39.78
REMARK 500 17 GLN A 138 -65.21 -101.36
REMARK 500 17 ASN A 149 -75.09 -75.70
REMARK 500 17 SER A 154 -73.48 -130.37
REMARK 500 17 PHE A 156 63.43 69.01
REMARK 500 17 LEU A 157 154.47 -44.42
REMARK 500 17 PRO A 158 35.95 -69.74
REMARK 500 17 SER A 162 -70.61 -67.28
REMARK 500 17 GLU A 168 -37.65 -130.81
REMARK 500 17 SER A 180 -61.77 -179.86
REMARK 500 17 PRO A 181 -164.64 -69.81
REMARK 500 17 ASP A 190 -72.33 -60.82
REMARK 500 17 ASP A 206 166.10 -49.42
REMARK 500 17 ALA A 232 -73.61 -51.80
REMARK 500 18 GLU A 12 -70.16 -77.12
REMARK 500 18 PRO A 20 91.36 -69.80
REMARK 500 18 PRO A 76 -167.44 -69.75
REMARK 500 18 PHE A 80 117.73 -168.10
REMARK 500 18 MET A 87 -67.90 -108.71
REMARK 500 18 MET A 90 -74.68 -52.08
REMARK 500 18 THR A 92 -73.12 -50.06
REMARK 500 18 PRO A 106 81.07 -69.81
REMARK 500 18 ALA A 108 -72.12 -121.01
REMARK 500 18 HIS A 126 -72.00 -64.17
REMARK 500 18 ILE A 137 53.32 38.47
REMARK 500 18 GLN A 138 -64.07 -129.11
REMARK 500 18 ALA A 144 130.77 -170.03
REMARK 500 18 GLU A 145 -38.39 -132.94
REMARK 500 18 SER A 154 -70.45 -101.98
REMARK 500 18 PHE A 156 73.74 65.99
REMARK 500 18 SER A 159 98.60 -57.09
REMARK 500 18 SER A 180 -61.67 -178.75
REMARK 500 18 PRO A 181 -164.95 -69.77
REMARK 500 18 ASP A 190 -72.27 -51.75
REMARK 500 19 SER A 2 103.12 -51.82
REMARK 500 19 LEU A 4 115.09 -165.33
REMARK 500 19 SER A 7 97.72 -167.97
REMARK 500 19 GLU A 12 -70.05 -54.51
REMARK 500 19 CYS A 18 114.19 -165.18
REMARK 500 19 PRO A 48 -177.87 -69.81
REMARK 500 19 ASP A 60 -74.91 -49.17
REMARK 500 19 ASN A 73 103.60 -54.72
REMARK 500 19 PRO A 76 -167.44 -69.79
REMARK 500 19 PRO A 106 92.53 -69.78
REMARK 500 19 ALA A 108 -75.36 -111.10
REMARK 500 19 ILE A 137 57.89 38.40
REMARK 500 19 GLN A 138 -63.00 -127.58
REMARK 500 19 PRO A 143 76.53 -69.73
REMARK 500 19 GLU A 145 -35.35 -133.52
REMARK 500 19 ASN A 149 -75.07 -54.48
REMARK 500 19 SER A 154 -67.75 -132.15
REMARK 500 19 PHE A 156 70.40 67.24
REMARK 500 19 SER A 159 92.16 -67.71
REMARK 500 19 GLU A 168 -37.91 -130.77
REMARK 500 19 SER A 180 -64.63 -173.43
REMARK 500 19 PRO A 181 -169.01 -69.80
REMARK 500 19 LEU A 188 59.20 36.75
REMARK 500 19 ASP A 190 -64.83 -107.47
REMARK 500 20 ALA A 10 19.48 59.77
REMARK 500 20 SER A 11 52.02 39.86
REMARK 500 20 GLU A 12 -70.16 -62.58
REMARK 500 20 CYS A 18 116.02 -165.28
REMARK 500 20 LEU A 74 -68.61 -94.83
REMARK 500 20 PRO A 76 -167.45 -69.81
REMARK 500 20 MET A 87 -63.29 -98.36
REMARK 500 20 MET A 90 -73.68 -66.26
REMARK 500 20 THR A 92 -74.65 -57.26
REMARK 500 20 ILE A 104 123.78 -170.08
REMARK 500 20 PRO A 106 96.94 -69.77
REMARK 500 20 ALA A 108 -75.82 -69.79
REMARK 500 20 PRO A 117 83.74 -69.71
REMARK 500 20 LYS A 123 91.83 -64.34
REMARK 500 20 ASP A 130 -72.11 -61.30
REMARK 500 20 PHE A 132 -71.50 -57.61
REMARK 500 20 ILE A 137 39.26 39.90
REMARK 500 20 GLN A 138 -64.71 -91.58
REMARK 500 20 ALA A 144 124.67 -170.05
REMARK 500 20 SER A 154 -72.88 -130.23
REMARK 500 20 PHE A 156 66.22 66.45
REMARK 500 20 LEU A 157 159.03 -48.15
REMARK 500 20 SER A 159 102.17 -58.16
REMARK 500 20 GLU A 168 -38.12 -131.48
REMARK 500 20 SER A 180 -62.19 -175.23
REMARK 500 20 PRO A 181 -164.66 -69.78
REMARK 500 20 ASP A 190 -68.98 -90.06
REMARK 500 20 LYS A 192 -39.33 -131.27
REMARK 500 20 MET A 217 172.22 -53.71
REMARK 500
REMARK 500 REMARK: NULL
DBREF 2RON A 1 242 UNP Q08788 SRFAD_BACSU 1 242
SEQRES 1 A 242 MET SER GLN LEU PHE LYS SER PHE ASP ALA SER GLU LYS
SEQRES 2 A 242 THR GLN LEU ILE CYS PHE PRO PHE ALA GLY GLY TYR SER
SEQRES 3 A 242 ALA SER PHE ARG PRO LEU HIS ALA PHE LEU GLN GLY GLU
SEQRES 4 A 242 CYS GLU MET LEU ALA ALA GLU PRO PRO GLY HIS GLY THR
SEQRES 5 A 242 ASN GLN THR SER ALA ILE GLU ASP LEU GLU GLU LEU THR
SEQRES 6 A 242 ASP LEU TYR LYS GLN GLU LEU ASN LEU ARG PRO ASP ARG
SEQRES 7 A 242 PRO PHE VAL LEU PHE GLY HIS SER MET GLY GLY MET ILE
SEQRES 8 A 242 THR PHE ARG LEU ALA GLN LYS LEU GLU ARG GLU GLY ILE
SEQRES 9 A 242 PHE PRO GLN ALA VAL ILE ILE SER ALA ILE GLN PRO PRO
SEQRES 10 A 242 HIS ILE GLN ARG LYS LYS VAL SER HIS LEU PRO ASP ASP
SEQRES 11 A 242 GLN PHE LEU ASP HIS ILE ILE GLN LEU GLY GLY MET PRO
SEQRES 12 A 242 ALA GLU LEU VAL GLU ASN LYS GLU VAL MET SER PHE PHE
SEQRES 13 A 242 LEU PRO SER PHE ARG SER ASP TYR ARG ALA LEU GLU GLN
SEQRES 14 A 242 PHE GLU LEU TYR ASP LEU ALA GLN ILE GLN SER PRO VAL
SEQRES 15 A 242 HIS VAL PHE ASN GLY LEU ASP ASP LYS LYS CYS ILE ARG
SEQRES 16 A 242 ASP ALA GLU GLY TRP LYS LYS TRP ALA LYS ASP ILE THR
SEQRES 17 A 242 PHE HIS GLN PHE ASP GLY GLY HIS MET PHE LEU LEU SER
SEQRES 18 A 242 GLN THR GLU GLU VAL ALA GLU ARG ILE PHE ALA ILE LEU
SEQRES 19 A 242 ASN GLN HIS PRO ILE ILE GLN PRO
HELIX 1 1 GLY A 24 GLN A 37 1 14
HELIX 2 2 GLU A 59 GLN A 70 1 12
HELIX 3 3 GLY A 89 ILE A 104 1 16
HELIX 4 4 ASP A 129 ILE A 137 1 9
HELIX 5 5 VAL A 147 SER A 154 1 8
HELIX 6 6 SER A 159 GLU A 168 1 10
HELIX 7 7 LYS A 192 LYS A 201 1 10
HELIX 8 8 MET A 217 THR A 223 1 7
HELIX 9 9 THR A 223 HIS A 237 1 15
SHEET 1 A 7 GLN A 3 SER A 7 0
SHEET 2 A 7 GLU A 41 GLU A 46 -1 O MET A 42 N SER A 7
SHEET 3 A 7 THR A 14 CYS A 18 1 N GLN A 15 O LEU A 43
SHEET 4 A 7 PHE A 80 PHE A 83 1 O VAL A 81 N LEU A 16
SHEET 5 A 7 VAL A 109 SER A 112 1 O VAL A 109 N PHE A 80
SHEET 6 A 7 VAL A 182 GLY A 187 1 O VAL A 184 N SER A 112
SHEET 7 A 7 THR A 208 ASP A 213 1 O HIS A 210 N PHE A 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 3851 PRO A 242
ENDMDL
MODEL 2
TER 3851 PRO A 242
ENDMDL
MODEL 3
TER 3851 PRO A 242
ENDMDL
MODEL 4
TER 3851 PRO A 242
ENDMDL
MODEL 5
TER 3851 PRO A 242
ENDMDL
MODEL 6
TER 3851 PRO A 242
ENDMDL
MODEL 7
TER 3851 PRO A 242
ENDMDL
MODEL 8
TER 3851 PRO A 242
ENDMDL
MODEL 9
TER 3851 PRO A 242
ENDMDL
MODEL 10
TER 3851 PRO A 242
ENDMDL
MODEL 11 |