REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 03-SEP-09 3IX7 COMPND UNCHARACTERIZED PROTEIN TTHA0540; COMPND 3 CHAIN: A, B; COMPND 4 FRAGMENT: SEQUENCE DATABASE RESIDUES 138-269; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 300852; SOURCE 4 STRAIN: HB8; SOURCE 5 ATCC: 27634 / DSM 579; SOURCE 6 GENE: TTHA0540; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)MAGIC; SOURCE 10 EXPRESSION_SYSTEM_VECTOR: PMCSG19 AUTHOR C.CHANG,H.LI,S.CLANCY,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET MSE A 246 16 HET MSE B 246 16 HET ACY B 301 4 SITE 1 AC1 3 ASP B 183 ASP B 222 ASP B 240 >ALA.A 138 -16.79 74.47 0.80 -15.84 75.59 0.31 -16.32 75.03 0.55 2 0 34.55 -999 ? O ACY B 301 >PRO.A 139 -15.53 70.40 -0.36 -16.85 71.99 -1.25 -16.19 71.20 -0.81 3 0 34.88 -999 ? O ACY B 301 >ARG.A 140 -21.90 75.01 -3.90 -24.79 74.20 -4.66 -23.35 74.61 -4.28 2 0 31.95 -999 ? O ACY B 301 >GLY.A 141 -19.67 68.26 -5.59 -19.78 68.12 -4.83 -19.72 68.19 -5.21 1 0 36.03 -999 ? O ACY B 301 >GLY.A 142 -20.68 65.48 -3.18 -19.97 65.83 -3.04 -20.32 65.65 -3.11 1 0 34.04 -999 ? O ACY B 301 >LYS^A 143 -18.64 62.87 -1.36 -21.29 64.29 4.11 -19.97 63.58 1.37 2 0 29.00 -999 ? O ACY B 301 >VAL^A 144 -16.16 60.24 -2.35 -14.53 60.35 -3.88 -15.34 60.29 -3.11 3 0 39.00 -999 ? O ACY B 301 >LEU^A 145 -17.58 56.41 -0.01 -19.46 57.36 0.75 -18.52 56.88 0.37 3 0 35.94 -999 ? O ACY B 301 >ASP~A 146 -11.85 55.36 0.93 -11.88 55.42 3.02 -11.86 55.39 1.98 2 0 40.01 -999 ? O ACY B 301 >THR~A 147 -12.94 51.28 1.42 -11.99 49.52 0.69 -12.46 50.40 1.05 2 0 43.87 -999 ? O ACY B 301 >SER~A 148 -12.33 51.97 5.12 -11.12 54.06 5.55 -11.73 53.01 5.34 2 0 40.11 -999 ? O ACY B 301 >VAL~A 149 -15.42 54.14 5.55 -16.49 55.88 4.68 -15.95 55.01 5.12 3 0 36.13 -999 ? O ACY B 301 >LEU~A 150 -17.55 50.90 2.53 -18.45 52.19 0.96 -18.00 51.55 1.75 3 0 38.16 -999 ? O ACY B 301 >VAL~A 151 -16.13 48.66 6.19 -14.42 47.31 6.01 -15.27 47.99 6.10 3 0 40.09 -999 ? O ACY B 301 >ASP~A 152 -16.03 52.24 9.52 -16.77 53.18 11.29 -16.40 52.71 10.40 2 0 34.12 -999 ? O ACY B 301 >GLY~A 153 -20.35 50.99 8.40 -20.03 51.64 8.66 -20.19 51.31 8.53 1 0 33.89 -999 ? O ACY B 301 >ARG~A 154 -19.51 54.19 13.93 -16.70 55.35 14.35 -18.11 54.77 14.14 2 0 32.16 -999 ? O ACY B 301 >VAL~A 155 -21.56 56.28 7.49 -20.75 56.24 5.38 -21.15 56.26 6.43 3 0 31.13 -999 ? O ACY B 301 >ALA~A 156 -24.72 54.25 6.68 -24.86 52.72 6.54 -24.79 53.49 6.61 2 0 30.77 -999 ? O ACY B 301 >GLU~A 157 -25.42 53.59 11.84 -27.16 52.46 11.54 -26.29 53.02 11.69 2 0 27.46 -999 ? O ACY B 301 >VAL~A 158 -25.27 58.94 9.29 -23.37 60.04 9.49 -24.32 59.49 9.39 3 0 25.79 -999 ? O ACY B 301 >ALA~A 159 -26.86 59.03 5.84 -26.40 58.16 4.64 -26.63 58.59 5.24 2 0 27.72 -999 ? O ACY B 301 >ALA~A 160 -30.09 57.39 7.05 -30.20 55.94 7.51 -30.14 56.66 7.28 2 0 25.25 -999 ? O ACY B 301 >VAL.A 161 -30.65 60.26 9.51 -29.67 59.52 11.38 -30.16 59.89 10.45 3 0 21.17 -999 ? O ACY B 301 >GLY.A 162 -29.91 62.92 6.90 -29.27 62.75 7.29 -29.59 62.83 7.09 1 0 21.88 -999 ? O ACY B 301 >PHE.A 163 -26.70 64.93 10.01 -28.20 66.43 11.90 -27.45 65.68 10.95 3 0 19.98 -999 ? O ACY B 301 >LEU.A 164 -24.17 61.27 4.58 -22.41 60.26 3.94 -23.29 60.76 4.26 3 0 28.72 -999 ? O ACY B 301 >GLU.A 165 -27.03 66.85 2.40 -27.06 68.93 2.82 -27.05 67.89 2.61 2 0 24.85 -999 ? O ACY B 301 >GLY.A 166 -24.83 63.51 -1.80 -24.96 64.36 -1.69 -24.90 63.93 -1.75 1 0 30.94 -999 ? O ACY B 301 >PRO.A 167 -23.24 64.50 -6.13 -24.18 63.58 -4.29 -23.71 64.04 -5.21 3 0 34.08 -999 ? O ACY B 301 >LEU^A 168 -22.77 58.87 -2.37 -23.67 59.40 -0.41 -23.22 59.13 -1.39 3 0 33.13 -999 ? O ACY B 301 >TRP^A 169 -18.82 62.00 -5.80 -21.07 61.78 -9.01 -19.95 61.89 -7.40 3 0 38.51 -999 ? O ACY B 301 >VAL^A 170 -17.63 55.18 -5.03 -18.50 53.60 -3.77 -18.07 54.39 -4.40 3 0 40.30 -999 ? O ACY B 301 >PRO^A 171 -13.39 55.67 -5.42 -15.04 54.65 -6.63 -14.21 55.16 -6.02 3 0 43.47 -999 ? O ACY B 301 >HIS~A 172 -12.81 51.26 -10.85 -10.81 51.82 -11.18 -11.81 51.54 -11.02 3 0 49.74 -999 ? O ACY B 301 >PHE~A 173 -9.85 52.03 -6.68 -9.62 54.57 -5.43 -9.73 53.30 -6.05 3 0 47.29 -999 ? O ACY B 301 >VAL~A 174 -13.20 50.44 -3.91 -13.73 52.08 -2.54 -13.47 51.26 -3.22 3 0 44.01 -999 ? O ACY B 301 >LEU~A 175 -17.11 48.55 -6.15 -18.96 47.41 -6.44 -18.04 47.98 -6.30 3 0 44.75 -999 ? O ACY B 301 >LYS~A 176 -13.54 45.76 -6.61 -11.94 46.03 -12.76 -12.74 45.90 -9.69 2 0 53.34 -999 ? O ACY B 301 >GLU~A 177 -10.31 46.49 -1.36 -8.95 47.96 -0.76 -9.63 47.23 -1.06 2 0 47.52 -999 ? O ACY B 301 >LEU~A 178 -15.99 45.85 -1.05 -16.24 47.49 0.43 -16.12 46.67 -0.31 3 0 43.23 -999 ? O ACY B 301 >GLN~A 179 -17.26 43.07 -5.36 -17.66 43.72 -7.38 -17.46 43.40 -6.37 2 0 48.08 -999 ? O ACY B 301 >HIS~A 180 -10.58 41.32 -5.11 -10.35 41.45 -7.20 -10.47 41.39 -6.16 3 0 52.87 -999 ? O ACY B 301 >PHE~A 181 -11.72 42.95 1.59 -9.66 44.85 1.96 -10.69 43.90 1.77 3 0 47.46 -999 ? O ACY B 301 >ALA~A 182 -15.88 38.90 0.39 -17.16 39.46 -0.27 -16.52 39.18 0.06 2 0 47.31 -999 ? O ACY B 301 >ASP~A 183 -14.12 36.54 -3.38 -15.92 36.86 -4.44 -15.02 36.70 -3.91 2 0 51.80 -999 ? O ACY B 301 >SER.A 184 -11.29 35.68 0.33 -9.67 36.21 2.05 -10.48 35.94 1.19 2 0 53.00 -999 ? O ACY B 301 >GLN.A 185 -8.76 31.17 0.49 -9.97 29.60 -0.14 -9.37 30.39 0.18 2 0 58.35 -999 ? O ACY B 301 >ASP~A 186 -8.85 35.08 5.45 -8.91 36.25 7.24 -8.88 35.67 6.35 2 0 51.77 -999 ? O ACY B 301 >PRO~A 187 -12.60 32.42 8.33 -12.63 34.26 7.08 -12.61 33.34 7.71 3 0 51.47 -999 ? O ACY B 301 >LEU~A 188 -11.22 38.13 9.74 -11.43 37.22 11.78 -11.32 37.68 10.76 3 0 48.28 -999 ? O ACY B 301 >ARG~A 189 -8.32 39.67 3.24 -6.57 41.83 1.92 -7.45 40.75 2.58 2 0 51.49 -999 ? O ACY B 301 >ARG~A 190 -15.67 34.42 2.87 -14.92 31.96 4.57 -15.29 33.19 3.72 2 0 52.18 -999 ? O ACY B 301 >ALA~A 191 -16.69 39.72 7.10 -16.48 39.43 8.60 -16.59 39.58 7.85 2 0 44.33 -999 ? O ACY B 301 >LYS~A 192 -15.07 43.14 6.23 -8.97 43.61 6.39 -12.02 43.37 6.31 2 0 47.13 -999 ? O ACY B 301 >GLY~A 193 -16.05 42.63 2.58 -16.53 42.62 3.26 -16.29 42.63 2.92 1 0 44.49 -999 ? O ACY B 301 >ARG~A 194 -21.39 38.47 4.00 -19.47 36.25 5.01 -20.43 37.36 4.50 2 0 46.31 -999 ? O ACY B 301 >ARG~A 195 -18.89 45.49 9.49 -18.97 47.39 11.94 -18.93 46.44 10.72 2 0 36.05 -999 ? O ACY B 301 >GLY~A 196 -18.68 47.18 3.30 -19.23 46.58 3.20 -18.95 46.88 3.25 1 0 39.58 -999 ? O ACY B 301 >LEU~A 197 -20.89 44.32 -0.03 -19.49 43.72 -1.64 -20.19 44.02 -0.84 3 0 42.85 -999 ? O ACY B 301 >GLU~A 198 -24.94 45.11 5.35 -24.97 43.37 6.61 -24.96 44.24 5.98 2 0 37.42 -999 ? O ACY B 301 >THR~A 199 -23.01 49.49 3.86 -21.49 50.47 5.13 -22.25 49.98 4.49 2 0 34.91 -999 ? O ACY B 301 >LEU~A 200 -21.98 49.72 -0.84 -21.31 50.49 -2.74 -21.65 50.10 -1.79 3 0 38.79 -999 ? O ACY B 301 >GLU~A 201 -26.26 46.57 -1.22 -26.62 47.17 -3.26 -26.44 46.87 -2.24 2 0 39.13 -999 ? O ACY B 301 >ARG~A 202 -28.14 49.29 5.95 -27.26 50.80 8.49 -27.70 50.05 7.22 2 0 29.85 -999 ? O ACY B 301 >LEU~A 203 -24.79 54.40 0.91 -23.37 55.10 2.37 -24.08 54.75 1.64 3 0 32.73 -999 ? O ACY B 301 >ARG~A 204 -26.66 50.82 -4.73 -24.31 50.81 -6.69 -25.48 50.82 -5.71 2 0 40.27 -999 ? O ACY B 301 >ALA~A 206 -30.36 56.87 1.71 -29.30 56.92 2.83 -29.83 56.89 2.27 2 0 27.99 -999 ? O ACY B 301 >ALA~A 207 -29.22 58.87 -1.37 -28.25 59.89 -0.81 -28.74 59.38 -1.09 2 0 29.65 -999 ? O ACY B 301 >PRO.A 208 -29.49 60.74 -5.28 -28.35 59.03 -4.41 -28.92 59.88 -4.85 3 0 32.43 -999 ? OXT ACY B 301 >LEU^A 209 -24.81 55.76 -4.34 -23.23 54.48 -3.59 -24.02 55.12 -3.96 3 0 36.28 -999 ? O ACY B 301 >GLU^A 210 -22.20 56.96 -10.89 -22.41 58.50 -12.35 -22.31 57.73 -11.62 2 0 42.08 -999 ? OXT ACY B 301 >VAL^A 211 -19.76 53.92 -8.95 -19.45 51.78 -8.46 -19.61 52.85 -8.70 3 0 43.03 -999 ? O ACY B 301 >LEU^A 212 -16.53 57.12 -10.63 -17.66 58.95 -10.80 -17.10 58.03 -10.71 3 0 43.85 -999 ? O ACY B 301 >GLU.A 213 -17.55 51.64 -13.07 -19.49 51.48 -13.89 -18.52 51.56 -13.48 2 0 47.49 -999 ? O ACY B 301 >THR.A 215 -9.59 56.81 -12.59 -9.78 56.26 -10.47 -9.69 56.53 -11.53 2 0 48.91 -999 ? O ACY B 301 >PRO.A 216 -7.83 59.37 -15.69 -7.07 57.96 -14.05 -7.45 58.67 -14.87 3 0 52.74 -999 ? O ACY B 301 >LYS.A 217 -5.06 60.60 -11.82 -6.27 66.29 -13.10 -5.66 63.45 -12.46 2 0 50.85 -999 ? O ACY B 301 >GLY.A 218 -2.58 59.26 -9.25 -2.60 58.83 -9.94 -2.59 59.05 -9.59 1 0 52.47 -999 ? O ACY B 301 >GLU.A 219 1.65 57.41 -9.77 3.73 57.63 -9.95 2.69 57.52 -9.86 2 0 58.24 -999 ? O ACY B 301 >SER~A 220 -1.32 54.93 -5.20 -0.83 56.70 -3.61 -1.08 55.82 -4.40 2 0 51.54 -999 ? O ACY B 301 >VAL~A 221 -4.88 54.24 -3.89 -6.05 52.56 -3.00 -5.47 53.40 -3.45 3 0 48.94 -999 ? O ACY B 301 >ASP~A 222 -3.19 57.62 -0.83 -3.11 56.53 1.01 -3.15 57.07 0.09 2 0 47.57 -999 ? O ACY B 301 >GLU~A 223 -1.04 59.80 -4.65 0.70 60.04 -5.85 -0.17 59.92 -5.25 2 0 53.01 -999 ? O ACY B 301 >LYS~A 224 -6.36 58.14 -6.74 -4.64 55.28 -10.69 -5.50 56.71 -8.71 2 0 52.97 -999 ? O ACY B 301 >LEU~A 225 -8.91 58.31 -2.66 -9.87 56.56 -1.90 -9.39 57.43 -2.28 3 0 43.84 -999 ? O ACY B 301 >LEU~A 226 -6.07 62.72 -2.89 -5.51 62.71 -0.83 -5.79 62.72 -1.86 3 0 44.98 -999 ? O ACY B 301 >PHE~A 227 -4.83 63.33 -7.91 -2.11 63.98 -7.45 -3.47 63.66 -7.68 3 0 49.90 -999 ? O ACY B 301 >LEU~A 228 -11.19 60.63 -7.57 -12.98 59.71 -8.45 -12.08 60.17 -8.01 3 0 44.50 -999 ? O ACY B 301 >ALA~A 229 -12.26 64.05 -4.91 -11.90 63.88 -3.39 -12.08 63.97 -4.15 2 0 40.75 -999 ? O ACY B 301 >ARG~A 230 -6.92 68.81 -6.86 -5.61 69.74 -9.49 -6.26 69.27 -8.18 2 0 48.62 -999 ? O ACY B 301 >ASP~A 231 -11.27 65.61 -10.77 -9.32 65.86 -11.49 -10.29 65.74 -11.13 2 0 47.62 -999 ? O ACY B 301 >LEU~A 232 -15.81 64.91 -8.05 -16.09 62.92 -8.93 -15.95 63.92 -8.49 3 0 41.32 -999 ? O ACY B 301 >GLU.A 233 -14.66 71.44 -7.15 -15.68 73.22 -7.68 -15.17 72.33 -7.41 2 0 39.98 -999 ? O ACY B 301 >ALA.A 234 -16.19 66.57 -3.64 -16.62 65.17 -4.08 -16.40 65.87 -3.86 2 0 37.48 -999 ? O ACY B 301 >ALA^A 235 -15.07 65.93 -0.05 -15.87 66.29 1.22 -15.47 66.11 0.59 2 0 34.42 -999 ? O ACY B 301 >LEU^A 236 -11.81 62.40 0.64 -10.73 60.53 0.29 -11.27 61.46 0.47 3 0 39.62 -999 ? O ACY B 301 >VAL^A 237 -15.05 60.55 3.44 -17.22 60.75 3.99 -16.14 60.65 3.72 3 0 34.32 -999 ? O ACY B 301 >THR^A 238 -12.75 58.08 5.16 -10.52 58.38 5.02 -11.64 58.23 5.09 2 0 39.03 -999 ? O ACY B 301 >ASN.A 239 -13.04 55.31 9.03 -14.95 56.24 9.47 -14.00 55.78 9.25 2 0 34.55 -999 ? O ACY B 301 >ASP~A 240 -7.87 55.66 6.16 -5.80 55.28 6.02 -6.83 55.47 6.09 2 0 43.77 -999 ? O ACY B 301 >HIS~A 241 -7.82 58.74 12.00 -9.66 59.06 12.97 -8.74 58.90 12.48 3 0 37.87 -999 ? O ACY B 301 >ALA~A 242 -3.39 58.78 7.68 -2.40 57.65 7.49 -2.89 58.21 7.59 2 0 45.38 -999 ? O ACY B 301 >LEU~A 243 -6.43 58.56 3.87 -7.10 58.74 1.80 -6.77 58.65 2.83 3 0 43.01 -999 ? O ACY B 301 >LEU~A 244 -7.70 62.26 7.81 -9.81 62.00 8.41 -8.75 62.13 8.11 3 0 38.14 -999 ? O ACY B 301 >GLN~A 245 -3.01 62.98 9.26 -3.31 64.81 10.35 -3.16 63.89 9.80 2 0 41.84 -999 ? O ACY B 301 >MET?A 246 -2.66 63.40 3.26 -1.57 59.84 1.61 -2.12 61.62 2.44 2 0 47.62 -999 ? O ACY B 301 >ALA~A 247 -5.83 65.16 2.13 -7.21 64.84 2.62 -6.52 65.00 2.38 2 0 41.13 -999 ? O ACY B 301 >ARG~A 248 -3.14 69.25 7.80 -0.38 67.77 7.62 -1.76 68.51 7.71 2 0 44.98 -999 ? O ACY B 301 >ILE~A 249 -0.28 66.75 2.49 0.97 66.10 2.76 0.35 66.42 2.62 3 0 47.59 -999 ? O ACY B 301 >TYR~A 250 -2.56 65.46 -1.99 -0.70 63.52 -2.88 -1.63 64.49 -2.43 3 0 48.41 -999 ? O ACY B 301 >GLY.A 251 -5.41 70.55 -0.05 -5.57 69.77 -0.22 -5.49 70.16 -0.13 1 0 43.31 -999 ? O ACY B 301 >VAL.A 252 -8.44 68.20 -0.41 -8.58 66.52 -1.84 -8.51 67.36 -1.13 3 0 41.53 -999 ? O ACY B 301 >LYS.A 253 -11.43 68.41 1.91 -14.72 70.33 5.43 -13.08 69.37 3.67 2 0 32.54 -999 ? O ACY B 301 >ALA^A 254 -11.85 65.22 3.88 -10.49 64.56 4.09 -11.17 64.89 3.98 2 0 37.68 -999 ? O ACY B 301 >LEU^A 255 -15.86 64.14 5.98 -17.00 65.90 5.38 -16.43 65.02 5.68 3 0 31.78 -999 ? O ACY B 301 >SER^A 256 -13.94 61.68 9.30 -12.58 60.88 11.09 -13.26 61.28 10.20 2 0 34.12 -999 ? O ACY B 301 >ILE~A 257 -17.22 58.17 10.43 -18.65 58.33 10.15 -17.93 58.25 10.29 3 0 30.91 -999 ? O ACY B 301 >GLN~A 258 -12.79 58.25 15.49 -14.22 57.15 16.69 -13.51 57.70 16.09 2 0 32.90 -999 ? O ACY B 301 >ALA~A 259 -14.37 63.16 14.27 -13.69 64.09 13.29 -14.03 63.62 13.78 2 0 31.50 -999 ? O ACY B 301 >LEU~A 260 -18.97 62.78 12.57 -20.96 63.47 12.01 -19.96 63.12 12.29 3 0 26.47 -999 ? O ACY B 301 >ALA~A 261 -18.70 60.83 16.65 -18.25 59.38 16.75 -18.48 60.11 16.70 2 0 28.34 -999 ? O ACY B 301 >GLN~A 262 -14.27 61.92 18.66 -12.24 61.97 19.28 -13.26 61.94 18.97 2 0 32.48 -999 ? O ACY B 301 >ALA~A 263 -18.45 66.23 17.91 -18.70 66.68 16.47 -18.58 66.46 17.19 2 0 25.38 -999 ? O ACY B 301 >LEU~A 264 -22.18 63.38 18.41 -23.40 63.83 16.72 -22.79 63.61 17.57 3 0 22.35 -999 ? O ACY B 301 >ARG.A 265 -18.43 62.22 24.15 -19.84 62.27 26.89 -19.13 62.25 25.52 2 0 25.75 -999 ? O ACY B 301 >PRO.A 266 -24.07 64.12 25.25 -22.68 65.73 24.52 -23.38 64.92 24.88 3 0 21.16 -999 ? O ACY B 301 >GLN.A 267 -22.50 71.55 24.31 -21.75 72.97 22.91 -22.12 72.26 23.61 2 0 21.13 -999 ? O ACY B 301 >ALA.B 138 -33.42 66.11 -1.28 -32.49 65.04 -1.86 -32.96 65.58 -1.57 2 0 26.52 -999 ? OXT ACY B 301 >PRO.B 139 -33.48 69.20 1.83 -32.89 69.09 -0.34 -33.19 69.15 0.74 3 0 23.03 -999 ? OXT ACY B 301 >GLY.B 141 -30.76 74.93 -0.09 -30.45 74.39 0.43 -30.60 74.66 0.17 1 0 24.82 -999 ? OXT ACY B 301 >GLY.B 142 -29.02 74.53 3.24 -29.75 74.19 3.16 -29.38 74.36 3.20 1 0 23.10 -999 ? O ACY B 301 >LYS^B 143 -30.41 74.42 6.76 -27.75 70.93 4.61 -29.08 72.68 5.68 2 0 22.83 -999 ? O ACY B 301 >VAL^B 144 -32.91 76.30 8.88 -34.77 77.19 8.18 -33.84 76.75 8.53 3 0 16.45 -999 ? O ACY B 301 >LEU^B 145 -30.50 76.55 13.04 -28.55 75.84 12.28 -29.53 76.20 12.66 3 0 16.46 -999 ? O ACY B 301 >ASP~B 146 -35.50 75.33 15.75 -34.99 73.58 16.80 -35.25 74.46 16.28 2 0 9.28 -999 ? O ACY B 301 >THR~B 147 -33.72 77.22 19.19 -34.77 78.58 20.51 -34.25 77.90 19.85 2 0 10.11 -999 ? O ACY B 301 >SER~B 148 -33.39 73.67 20.53 -34.53 72.05 19.00 -33.96 72.86 19.77 2 0 8.74 -999 ? O ACY B 301 >VAL~B 149 -30.29 72.74 18.47 -30.73 72.24 16.38 -30.51 72.49 17.43 3 0 13.03 -999 ? O ACY B 301 >LEU~B 150 -29.09 77.47 18.67 -28.93 78.25 16.59 -29.01 77.86 17.63 3 0 15.33 -999 ? O ACY B 301 >VAL~B 151 -29.22 75.53 22.81 -30.67 76.10 24.41 -29.94 75.81 23.61 3 0 13.43 -999 ? O ACY B 301 >ASP~B 152 -28.56 70.98 21.51 -27.60 69.11 21.36 -28.08 70.04 21.44 2 0 15.63 -999 ? O ACY B 301 >GLY~B 153 -24.74 73.44 21.02 -25.03 72.82 20.67 -24.88 73.13 20.85 1 0 18.13 -999 ? O ACY B 301 >ARG~B 154 -23.96 67.10 21.33 -26.46 65.31 21.68 -25.21 66.20 21.50 2 0 17.92 -999 ? O ACY B 301 >VAL~B 155 -24.63 71.49 15.78 -26.10 73.03 15.10 -25.36 72.26 15.44 3 0 18.55 -999 ? O ACY B 301 >ALA~B 156 -21.61 73.82 15.86 -21.30 74.86 16.99 -21.45 74.34 16.42 2 0 22.15 -999 ? O ACY B 301 >GLU~B 157 -18.20 70.91 18.57 -19.73 71.54 19.90 -18.96 71.22 19.24 2 0 23.19 -999 ? O ACY B 301 >VAL~B 158 -20.97 68.93 13.49 -22.83 67.66 13.42 -21.90 68.30 13.45 3 0 22.90 -999 ? O ACY B 301 >ALA~B 159 -20.67 71.87 11.01 -21.20 73.29 11.21 -20.93 72.58 11.11 2 0 24.04 -999 ? O ACY B 301 >ALA~B 160 -16.96 72.40 11.75 -16.37 72.83 13.11 -16.67 72.62 12.43 2 0 27.81 -999 ? O ACY B 301 >VAL~B 161 -16.29 68.78 11.12 -16.55 66.91 12.30 -16.42 67.84 11.71 3 0 28.63 -999 ? O ACY B 301 >GLY.B 162 -17.98 69.15 7.68 -18.47 68.83 8.20 -18.22 68.99 7.94 1 0 28.73 -999 ? O ACY B 301 >PHE.B 163 -20.43 65.02 8.75 -18.65 62.91 8.13 -19.54 63.96 8.44 3 0 28.14 -999 ? O ACY B 301 >LEU.B 164 -23.82 71.03 9.38 -25.65 71.69 10.39 -24.73 71.36 9.88 3 0 21.63 -999 ? O ACY B 301 >GLU.B 165 -22.01 70.51 3.28 -21.52 69.34 1.60 -21.77 69.93 2.44 2 0 29.45 -999 ? O ACY B 301 >GLY.B 166 -24.83 75.47 4.34 -24.80 74.96 3.64 -24.82 75.22 3.99 1 0 25.14 -999 ? O ACY B 301 >PRO.B 167 -27.54 78.48 1.89 -26.10 77.47 3.28 -26.82 77.97 2.59 3 0 25.48 -999 ? O ACY B 301 >LEU^B 168 -26.34 77.84 8.58 -25.07 76.06 8.69 -25.70 76.95 8.64 3 0 21.96 -999 ? O ACY B 301 >TRP^B 169 -31.27 78.76 5.03 -30.21 82.05 3.12 -30.74 80.41 4.08 3 0 22.72 -999 ? OXT ACY B 301 >VAL^B 170 -31.68 81.30 11.47 -30.51 81.06 13.26 -31.09 81.18 12.37 3 0 17.26 -999 ? O ACY B 301 >PRO^B 171 -36.00 80.85 11.64 -34.53 82.54 11.72 -35.26 81.69 11.68 3 0 15.48 -999 ? O ACY B 301 >HIS~B 172 -37.35 87.66 12.84 -39.45 87.63 12.97 -38.40 87.64 12.90 3 0 17.73 -999 ? OXT ACY B 301 >PHE~B 173 -39.24 83.24 14.86 -39.43 80.92 13.28 -39.33 82.08 14.07 3 0 12.39 -999 ? OXT ACY B 301 >VAL~B 174 -35.26 82.21 17.04 -34.40 80.36 16.28 -34.83 81.29 16.66 3 0 12.83 -999 ? O ACY B 301 >LEU~B 175 -32.08 85.77 16.82 -29.93 86.08 16.68 -31.00 85.93 16.75 3 0 18.49 -999 ? O ACY B 301 >LYS~B 176 -35.58 86.91 19.45 -41.30 89.88 19.23 -38.44 88.39 19.34 2 0 16.53 -999 ? CH3 ACY B 301 >GLU~B 177 -37.35 81.61 22.22 -38.33 79.86 21.50 -37.84 80.73 21.86 2 0 8.54 -999 ? O ACY B 301 >LEU~B 178 -31.31 82.88 21.77 -30.65 80.91 21.05 -30.98 81.89 21.41 3 0 15.06 -999 ? O ACY B 301 >GLN~B 179 -30.42 88.60 23.02 -29.31 88.89 24.87 -29.86 88.75 23.95 2 0 21.42 -999 ? O ACY B 301 >HIS~B 180 -38.12 86.17 26.14 -39.58 85.86 27.62 -38.85 86.01 26.88 3 0 14.02 -999 ? CH3 ACY B 301 >PHE~B 181 -34.80 81.50 26.54 -36.94 79.74 25.94 -35.87 80.62 26.24 3 0 11.56 -999 ? CH3 ACY B 301 >ALA~B 182 -30.70 85.70 27.85 -29.82 86.22 26.71 -30.26 85.96 27.28 2 0 19.50 -999 ? O ACY B 301 >ASP~B 183 -33.59 89.49 28.68 -32.68 90.61 27.15 -33.14 90.05 27.91 2 0 -20.96 -999 ? CH3 ACY B 301s >SER.B 184 -33.69 86.34 32.33 -34.82 84.39 33.25 -34.25 85.36 32.79 2 0 17.87 -999 ? CH3 ACY B 301 >GLN.B 185 -33.90 89.26 36.55 -32.27 90.65 36.39 -33.09 89.95 36.47 2 0 24.94 -999 ? CH3 ACY B 301 >ASP~B 186 -34.39 82.45 35.91 -34.49 80.46 36.62 -34.44 81.45 36.27 2 0 18.53 -999 ? CH3 ACY B 301 >PRO~B 187 -29.47 81.88 38.19 -30.20 81.98 36.08 -29.83 81.93 37.14 3 0 22.25 -999 ? CH3 ACY B 301 >LEU~B 188 -31.78 77.75 34.81 -32.38 75.67 34.64 -32.08 76.71 34.73 3 0 17.41 -999 ? O ACY B 301 >ARG~B 189 -36.57 80.48 31.54 -38.33 82.65 30.24 -37.45 81.57 30.89 2 0 13.20 -999 ? CH3 ACY B 301 >ARG~B 190 -27.85 85.78 33.00 -27.60 85.28 36.03 -27.72 85.53 34.52 2 0 24.48 -999 ? CH3 ACY B 301 >ALA~B 191 -27.23 80.43 30.72 -26.63 79.61 31.83 -26.93 80.02 31.28 2 0 20.37 -999 ? O ACY B 301 >LYS~B 192 -29.13 78.75 27.89 -34.45 75.90 27.51 -31.79 77.33 27.70 2 0 10.74 -999 ? O ACY B 301 >GLY~B 193 -30.02 81.89 25.92 -29.26 81.56 26.25 -29.64 81.73 26.09 1 0 16.39 -999 ? O ACY B 301 >ARG~B 194 -24.35 84.19 29.42 -24.52 86.44 31.54 -24.44 85.32 30.48 2 0 24.99 -999 ? O ACY B 301 >ARG~B 195 -23.39 77.56 26.17 -22.11 75.39 27.96 -22.75 76.47 27.06 2 0 21.84 -999 ? O ACY B 301 >GLY~B 196 -27.69 79.44 21.94 -27.04 79.91 22.20 -27.37 79.68 22.07 1 0 16.62 -999 ? O ACY B 301 >LEU~B 197 -25.93 83.92 21.82 -27.68 85.20 21.92 -26.80 84.56 21.87 3 0 20.00 -999 ? O ACY B 301 >GLU~B 198 -20.19 80.84 22.74 -19.14 79.01 23.12 -19.67 79.92 22.93 2 0 24.59 -999 ? O ACY B 301 >THR~B 199 -23.39 78.41 19.08 -24.63 76.61 19.46 -24.01 77.51 19.27 2 0 18.77 -999 ? O ACY B 301 >LEU~B 200 -25.45 82.13 16.73 -27.58 81.91 16.40 -26.51 82.02 16.56 3 0 19.52 -999 ? O ACY B 301 >GLU~B 201 -20.90 85.01 18.25 -19.40 86.26 17.41 -20.15 85.63 17.83 2 0 27.45 -999 ? O ACY B 301 >ARG~B 202 -19.41 77.85 19.62 -19.65 74.86 20.25 -19.53 76.36 19.93 2 0 23.34 -999 ? O ACY B 301 >LEU~B 203 -22.80 78.41 13.29 -23.95 76.60 13.59 -23.38 77.50 13.44 3 0 21.69 -999 ? O ACY B 301 >ARG~B 204 -22.52 85.13 12.51 -21.29 86.96 10.38 -21.91 86.04 11.44 2 0 28.24 -999 ? O ACY B 301 >GLU~B 205 -15.25 81.07 13.32 -16.10 82.01 15.03 -15.68 81.54 14.17 2 0 29.10 -999 ? O ACY B 301 >ALA~B 206 -17.57 76.98 9.80 -18.31 75.80 10.48 -17.94 76.39 10.14 2 0 27.14 -999 ? O ACY B 301 >ALA~B 207 -20.02 78.39 7.28 -21.11 77.35 7.28 -20.57 77.87 7.28 2 0 26.48 -999 ? O ACY B 301 >PRO.B 208 -20.93 81.03 3.82 -21.45 80.86 6.01 -21.19 80.95 4.92 3 0 28.61 -999 ? O ACY B 301 >LEU^B 209 -24.44 81.75 9.93 -25.74 81.70 11.69 -25.09 81.72 10.81 3 0 22.72 -999 ? O ACY B 301 >GLU^B 210 -27.92 86.32 6.11 -28.05 86.76 4.06 -27.99 86.54 5.09 2 0 26.99 -999 ? O ACY B 301 >VAL^B 211 -30.36 85.80 9.89 -30.49 86.70 11.87 -30.42 86.25 10.88 3 0 21.37 -999 ? O ACY B 301 >LEU^B 212 -34.57 84.53 7.96 -34.20 83.01 6.47 -34.39 83.77 7.21 3 0 19.96 -999 ? OXT ACY B 301 >GLU.B 213 -34.17 90.86 9.55 -32.30 90.59 8.60 -33.24 90.73 9.08 2 0 24.60 -999 ? O ACY B 301 >THR.B 215 -40.88 85.55 7.66 -39.93 84.98 9.56 -40.40 85.26 8.61 2 0 16.95 -999 ? OXT ACY B 301 >PRO.B 216 -43.38 85.60 4.24 -43.77 85.79 6.48 -43.57 85.69 5.36 3 0 19.82 -999 ? OXT ACY B 301 >GLY.B 218 -47.50 81.01 9.83 -47.52 81.80 9.85 -47.51 81.41 9.84 1 0 13.68 -999 ? OXT ACY B 301 >SER~B 220 -46.74 79.51 15.75 -47.30 77.25 14.98 -47.02 78.38 15.37 2 0 7.51 -999 ? OXT ACY B 301 >VAL~B 221 -42.94 79.13 15.77 -41.25 79.40 17.18 -42.10 79.26 16.47 3 0 7.95 -999 ? OXT ACY B 301 >ASP~B 222 -43.81 74.33 15.14 -42.76 73.80 16.93 -43.29 74.07 16.04 2 0 -4.05 -999 ? OXT ACY B 301s >GLU~B 223 -47.74 77.18 10.46 -49.59 78.26 10.64 -48.66 77.72 10.55 2 0 12.24 -999 ? OXT ACY B 301 >LYS~B 224 -43.13 79.43 10.48 -43.86 85.42 12.08 -43.49 82.42 11.28 2 0 15.11 -999 ? OXT ACY B 301 >LEU~B 225 -39.60 76.33 11.62 -38.37 77.00 13.29 -38.98 76.66 12.46 3 0 10.46 -999 ? OXT ACY B 301 >LEU~B 226 -43.12 73.93 8.52 -43.09 72.04 9.60 -43.11 72.99 9.06 3 0 11.45 -999 ? OXT ACY B 301 >PHE~B 227 -45.42 77.40 5.71 -47.88 76.19 6.39 -46.65 76.79 6.05 3 0 15.04 -999 ? OXT ACY B 301 >LEU~B 228 -38.85 79.07 7.11 -38.57 81.14 7.78 -38.71 80.10 7.45 3 0 15.99 -999 ? OXT ACY B 301 >ALA~B 229 -37.81 75.33 5.00 -37.82 74.09 5.93 -37.82 74.71 5.47 2 0 16.04 -999 ? OXT ACY B 301 >ARG~B 230 -43.53 73.28 3.00 -45.38 71.21 1.65 -44.45 72.24 2.33 2 0 18.85 -999 ? OXT ACY B 301 >ASP~B 231 -39.76 79.55 1.36 -41.83 79.98 1.42 -40.79 79.76 1.39 2 0 20.48 -999 ? OXT ACY B 301 >LEU~B 232 -34.78 78.40 1.83 -34.55 80.29 2.89 -34.67 79.35 2.36 3 0 21.61 -999 ? OXT ACY B 301 >GLU~B 233 -36.76 73.56 -2.32 -37.77 71.96 -1.36 -37.26 72.76 -1.84 2 0 22.83 -999 ? OXT ACY B 301 >ALA.B 234 -33.57 73.75 3.03 -33.04 75.05 3.72 -33.31 74.40 3.37 2 0 20.42 -999 ? OXT ACY B 301 >ALA^B 235 -33.82 71.14 5.72 -32.87 69.98 5.84 -33.35 70.56 5.78 2 0 18.88 -999 ? O ACY B 301 >LEU^B 236 -36.26 71.53 9.90 -38.00 72.79 9.87 -37.13 72.16 9.88 3 0 12.92 -999 ? OXT ACY B 301 >VAL^B 237 -32.38 71.25 11.99 -30.20 71.26 11.50 -31.29 71.25 11.75 3 0 15.28 -999 ? O ACY B 301 >THR.B 238 -34.08 70.66 15.30 -36.24 70.54 15.11 -35.16 70.60 15.20 2 0 9.52 -999 ? O ACY B 301 >ASN.B 239 -33.33 68.49 19.58 -31.26 68.10 19.20 -32.30 68.30 19.39 2 0 12.66 -999 ? O ACY B 301 >ASP~B 240 -38.45 70.65 18.67 -40.38 70.86 19.51 -39.41 70.76 19.09 2 0 -3.70 -999 ? O ACY B 301s >HIS~B 241 -39.16 64.39 20.51 -37.40 63.32 20.93 -38.28 63.85 20.72 3 0 9.91 -999 ? O ACY B 301 >ALA~B 242 -43.34 67.93 18.03 -44.24 68.93 18.86 -43.79 68.43 18.44 2 0 4.22 -999 ? OXT ACY B 301 >LEU~B 243 -40.57 70.95 15.39 -40.23 72.48 13.82 -40.40 71.71 14.60 3 0 7.25 -999 ? OXT ACY B 301 >LEU~B 244 -39.01 65.75 14.70 -36.81 65.95 14.91 -37.91 65.85 14.80 3 0 10.81 -999 ? O ACY B 301 >GLN~B 245 -45.69 64.07 14.56 -46.85 63.42 16.24 -46.27 63.74 15.40 2 0 10.54 -999 ? OXT ACY B 301 >MET?B 246 -45.06 68.10 11.96 -47.38 69.65 13.97 -46.22 68.88 12.97 2 0 7.71 -999 ? OXT ACY B 301 >ALA~B 247 -42.23 67.93 9.43 -40.71 68.18 9.76 -41.47 68.06 9.59 2 0 12.26 -999 ? OXT ACY B 301 >ARG~B 248 -41.39 61.32 10.95 -42.17 61.85 13.91 -41.78 61.58 12.43 2 0 13.00 -999 ? OXT ACY B 301 >ILE~B 249 -47.51 65.51 9.09 -48.60 65.48 9.97 -48.06 65.50 9.53 3 0 13.57 -999 ? OXT ACY B 301 >TYR~B 250 -46.07 70.46 6.72 -47.89 72.42 7.48 -46.98 71.44 7.10 3 0 13.59 -999 ? OXT ACY B 301 >GLY~B 251 -42.85 66.04 4.11 -42.81 66.78 4.48 -42.83 66.41 4.29 1 0 17.75 -999 ? OXT ACY B 301 >VAL.B 252 -40.14 68.59 5.06 -40.24 70.68 5.78 -40.19 69.64 5.42 3 0 15.95 -999 ? OXT ACY B 301 >LYS.B 253 -36.69 67.04 5.51 -31.59 65.33 4.81 -34.14 66.19 5.16 2 0 21.52 -999 ? O ACY B 301 >ALA^B 254 -35.66 67.64 9.16 -36.85 67.84 10.15 -36.26 67.74 9.66 2 0 13.79 -999 ? OXT ACY B 301 >LEU^B 255 -31.04 67.39 10.19 -30.31 67.10 8.16 -30.68 67.25 9.18 3 0 18.23 -999 ? O ACY B 301 >SER~B 256 -32.10 65.84 14.43 -32.86 64.64 16.38 -32.48 65.24 15.40 2 0 13.81 -999 ? O ACY B 301 >ILE~B 257 -28.23 67.52 17.05 -26.90 67.66 16.46 -27.56 67.59 16.75 3 0 16.80 -999 ? O ACY B 301 >GLN~B 258 -30.72 64.23 21.55 -29.20 62.76 22.08 -29.96 63.49 21.81 2 0 16.82 -999 ? O ACY B 301 >ALA~B 259 -30.98 61.21 16.39 -32.07 61.27 15.27 -31.52 61.24 15.83 2 0 16.88 -999 ? O ACY B 301 >LEU~B 260 -26.90 62.95 14.31 -25.21 62.92 12.88 -26.05 62.94 13.59 3 0 20.98 -999 ? O ACY B 301 >ALA~B 261 -25.96 61.29 18.36 -26.18 62.21 19.56 -26.07 61.75 18.96 2 0 19.74 -999 ? O ACY B 301 >GLN~B 262 -29.99 56.60 19.54 -29.30 55.87 21.43 -29.64 56.24 20.49 2 0 21.52 -999 ? O ACY B 301 >ALA~B 263 -26.85 56.54 15.90 -27.14 57.09 14.50 -26.99 56.81 15.20 2 0 23.20 -999 ? O ACY B 301 >LEU~B 264 -22.54 58.37 16.25 -22.57 58.71 14.08 -22.56 58.54 15.16 3 0 25.51 -999 ? O ACY B 301