X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fdock%2F2WFU_B.pdb;fp=ctest%2Fdock%2F2WFU_B.pdb;h=83df2b5863b05a1f27ad62b9061fee2d05ca7a71;hb=c844b7d5a2e7835de404e9fd038218924794d709;hp=0000000000000000000000000000000000000000;hpb=86a7a0fff3fb6d1c18791c4d2723ee3173d2cf65;p=unres.git diff --git a/ctest/dock/2WFU_B.pdb b/ctest/dock/2WFU_B.pdb new file mode 100644 index 0000000..83df2b5 --- /dev/null +++ b/ctest/dock/2WFU_B.pdb @@ -0,0 +1,173 @@ +ATOM 163 N ASN B 1 7.777 -9.125 21.533 1.00 33.02 N +ATOM 164 CA ASN B 1 7.394 -7.701 21.494 1.00 32.93 C +ATOM 165 C ASN B 1 8.165 -6.972 20.418 1.00 32.33 C +ATOM 166 O ASN B 1 8.826 -5.961 20.667 1.00 32.66 O +ATOM 167 CB ASN B 1 7.627 -6.995 22.843 1.00 34.21 C +ATOM 168 CG ASN B 1 6.898 -5.663 22.919 1.00 35.43 C +ATOM 169 OD1 ASN B 1 6.894 -4.997 23.955 1.00 39.65 O +ATOM 170 ND2 ASN B 1 6.249 -5.277 21.811 1.00 34.80 N +ATOM 171 N SER B 2 8.077 -7.464 19.197 1.00 31.35 N +ATOM 172 CA SER B 2 8.918 -6.884 18.179 1.00 30.61 C +ATOM 173 C SER B 2 8.236 -6.894 16.849 1.00 28.89 C +ATOM 174 O SER B 2 7.254 -7.611 16.627 1.00 29.38 O +ATOM 175 CB SER B 2 10.252 -7.634 18.097 1.00 30.61 C +ATOM 176 OG SER B 2 10.103 -8.762 17.271 1.00 33.42 O +ATOM 177 N LEU B 3 8.738 -6.068 15.952 1.00 26.72 N +ATOM 178 CA LEU B 3 8.265 -6.161 14.580 1.00 25.18 C +ATOM 179 C LEU B 3 9.430 -6.045 13.615 1.00 24.27 C +ATOM 180 O LEU B 3 10.429 -5.380 13.873 1.00 24.05 O +ATOM 181 CB LEU B 3 7.174 -5.139 14.284 1.00 25.73 C +ATOM 182 CG LEU B 3 7.627 -3.682 14.188 1.00 23.35 C +ATOM 183 CD1 LEU B 3 7.962 -3.282 12.724 1.00 27.40 C +ATOM 184 CD2 LEU B 3 6.522 -2.803 14.735 1.00 26.91 C +ATOM 185 N ARG B 4 9.286 -6.694 12.477 1.00 23.24 N +ATOM 186 CA ARG B 4 10.292 -6.606 11.476 1.00 23.81 C +ATOM 187 C ARG B 4 9.587 -6.562 10.140 1.00 23.82 C +ATOM 188 O ARG B 4 8.791 -7.452 9.836 1.00 23.19 O +ATOM 189 CB ARG B 4 11.181 -7.837 11.555 1.00 23.89 C +ATOM 190 CG ARG B 4 12.356 -7.683 10.679 1.00 29.24 C +ATOM 191 CD ARG B 4 13.449 -8.499 11.250 1.00 33.23 C +ATOM 192 NE ARG B 4 14.623 -8.240 10.478 1.00 33.66 N +ATOM 193 CZ ARG B 4 15.799 -8.768 10.720 1.00 33.11 C +ATOM 194 NH1 ARG B 4 15.939 -9.618 11.724 1.00 36.61 N +ATOM 195 NH2 ARG B 4 16.807 -8.472 9.917 1.00 30.33 N +ATOM 196 N ALA B 5 9.851 -5.514 9.370 1.00 22.74 N +ATOM 197 CA ALA B 5 9.252 -5.359 8.056 1.00 24.42 C +ATOM 198 C ALA B 5 10.204 -4.684 7.073 1.00 25.45 C +ATOM 199 O ALA B 5 10.924 -3.742 7.441 1.00 23.37 O +ATOM 200 CB ALA B 5 7.949 -4.606 8.162 1.00 25.02 C +ATOM 201 N CYS B 6 10.214 -5.193 5.834 1.00 25.89 N +ATOM 202 CA CYS B 6 11.090 -4.713 4.783 1.00 27.91 C +ATOM 203 C CYS B 6 10.248 -4.437 3.532 1.00 29.07 C +ATOM 204 O CYS B 6 9.114 -4.955 3.389 1.00 30.54 O +ATOM 205 CB CYS B 6 12.216 -5.728 4.469 1.00 27.14 C +ATOM 206 SG CYS B 6 13.453 -6.025 5.744 1.00 29.35 S +ATOM 207 N GLY B 7 10.766 -3.581 2.658 1.00 30.07 N +ATOM 208 CA GLY B 7 10.084 -3.274 1.405 1.00 29.90 C +ATOM 209 C GLY B 7 8.703 -2.668 1.624 1.00 29.69 C +ATOM 210 O GLY B 7 8.519 -1.915 2.585 1.00 29.52 O +ATOM 211 N PRO B 8 7.738 -2.980 0.729 1.00 28.92 N +ATOM 212 CA PRO B 8 6.397 -2.394 0.712 1.00 27.64 C +ATOM 213 C PRO B 8 5.624 -2.549 2.038 1.00 26.51 C +ATOM 214 O PRO B 8 4.876 -1.659 2.404 1.00 25.63 O +ATOM 215 CB PRO B 8 5.691 -3.188 -0.374 1.00 29.36 C +ATOM 216 CG PRO B 8 6.778 -3.579 -1.307 1.00 29.26 C +ATOM 217 CD PRO B 8 7.936 -3.911 -0.410 1.00 30.42 C +ATOM 218 N ALA B 9 5.801 -3.678 2.718 1.00 24.26 N +ATOM 219 CA ALA B 9 5.135 -3.901 4.015 1.00 23.27 C +ATOM 220 C ALA B 9 5.565 -2.853 5.028 1.00 21.89 C +ATOM 221 O ALA B 9 4.763 -2.404 5.844 1.00 21.62 O +ATOM 222 CB ALA B 9 5.473 -5.300 4.543 1.00 22.17 C +ATOM 223 N LEU B 10 6.837 -2.471 4.983 1.00 22.23 N +ATOM 224 CA LEU B 10 7.341 -1.520 5.957 1.00 22.40 C +ATOM 225 C LEU B 10 6.732 -0.170 5.629 1.00 23.35 C +ATOM 226 O LEU B 10 6.280 0.544 6.509 1.00 22.50 O +ATOM 227 CB LEU B 10 8.867 -1.482 5.967 1.00 21.92 C +ATOM 228 CG LEU B 10 9.447 -0.374 6.867 1.00 21.79 C +ATOM 229 CD1 LEU B 10 9.135 -0.654 8.337 1.00 22.63 C +ATOM 230 CD2 LEU B 10 10.956 -0.255 6.666 1.00 21.99 C +ATOM 231 N MET B 11 6.670 0.154 4.347 1.00 23.15 N +ATOM 232 CA MET B 11 6.064 1.417 3.971 1.00 24.74 C +ATOM 233 C MET B 11 4.566 1.418 4.323 1.00 23.95 C +ATOM 234 O MET B 11 4.071 2.422 4.814 1.00 22.80 O +ATOM 235 CB MET B 11 6.348 1.756 2.496 1.00 25.08 C +ATOM 236 CG MET B 11 7.871 1.889 2.178 1.00 30.95 C +ATOM 237 SD MET B 11 8.800 3.187 3.075 1.00 42.86 S +ATOM 238 CE MET B 11 9.806 2.229 4.203 1.00 36.96 C +ATOM 239 N ASP B 12 3.873 0.280 4.155 1.00 23.76 N +ATOM 240 CA ASP B 12 2.424 0.208 4.497 1.00 23.79 C +ATOM 241 C ASP B 12 2.182 0.380 6.015 1.00 24.03 C +ATOM 242 O ASP B 12 1.204 1.034 6.459 1.00 24.81 O +ATOM 243 CB ASP B 12 1.833 -1.150 4.100 1.00 23.87 C +ATOM 244 CG ASP B 12 1.706 -1.360 2.574 1.00 27.76 C +ATOM 245 OD1 ASP B 12 1.520 -0.421 1.801 1.00 28.65 O +ATOM 246 OD2 ASP B 12 1.771 -2.522 2.159 1.00 30.65 O +ATOM 247 N MET B 13 3.088 -0.194 6.800 0.50 22.32 N +ATOM 248 CA MET B 13 3.030 -0.068 8.253 0.50 22.27 C +ATOM 249 C MET B 13 3.290 1.367 8.715 1.00 23.91 C +ATOM 250 O MET B 13 2.554 1.890 9.547 1.00 24.64 O +ATOM 251 CB MET B 13 3.982 -1.066 8.911 0.50 22.09 C +ATOM 252 CG MET B 13 3.381 -2.492 8.962 0.50 23.66 C +ATOM 253 SD MET B 13 1.782 -2.604 9.828 0.50 34.49 S +ATOM 254 CE MET B 13 1.906 -1.416 11.168 0.50 27.34 C +ATOM 255 N LEU B 14 4.299 2.021 8.142 1.00 24.10 N +ATOM 256 CA LEU B 14 4.531 3.441 8.452 1.00 25.59 C +ATOM 257 C LEU B 14 3.335 4.292 8.062 1.00 25.96 C +ATOM 258 O LEU B 14 2.984 5.235 8.759 1.00 26.04 O +ATOM 259 CB LEU B 14 5.752 3.959 7.713 1.00 25.58 C +ATOM 260 CG LEU B 14 7.108 3.706 8.366 1.00 26.83 C +ATOM 261 CD1 LEU B 14 8.211 3.994 7.344 1.00 27.29 C +ATOM 262 CD2 LEU B 14 7.281 4.557 9.636 1.00 27.12 C +ATOM 263 N ARG B 15 2.708 3.961 6.942 1.00 26.18 N +ATOM 264 CA ARG B 15 1.557 4.706 6.490 1.00 26.93 C +ATOM 265 C ARG B 15 0.434 4.695 7.543 1.00 26.95 C +ATOM 266 O ARG B 15 -0.108 5.745 7.860 1.00 27.66 O +ATOM 267 CB ARG B 15 1.084 4.207 5.119 1.00 27.18 C +ATOM 268 CG ARG B 15 -0.082 4.997 4.551 1.00 30.65 C +ATOM 269 CD ARG B 15 -0.087 4.946 3.031 1.00 34.85 C +ATOM 270 NE ARG B 15 -0.395 3.614 2.535 1.00 36.65 N +ATOM 271 CZ ARG B 15 -0.360 3.252 1.250 1.00 38.61 C +ATOM 272 NH1 ARG B 15 -0.011 4.112 0.301 1.00 38.36 N +ATOM 273 NH2 ARG B 15 -0.663 2.010 0.918 1.00 39.33 N +ATOM 274 N VAL B 16 0.098 3.534 8.097 1.00 25.17 N +ATOM 275 CA VAL B 16 -0.976 3.478 9.087 1.00 25.70 C +ATOM 276 C VAL B 16 -0.523 3.865 10.514 1.00 25.06 C +ATOM 277 O VAL B 16 -1.345 4.291 11.316 1.00 25.34 O +ATOM 278 CB VAL B 16 -1.707 2.097 9.086 1.00 25.20 C +ATOM 279 CG1 VAL B 16 -2.364 1.882 7.739 1.00 24.24 C +ATOM 280 CG2 VAL B 16 -0.765 0.931 9.457 1.00 26.54 C +ATOM 281 N ALA B 17 0.757 3.651 10.846 1.00 25.74 N +ATOM 282 CA ALA B 17 1.270 4.027 12.181 1.00 26.71 C +ATOM 283 C ALA B 17 1.463 5.546 12.314 1.00 27.40 C +ATOM 284 O ALA B 17 1.537 6.073 13.439 1.00 26.17 O +ATOM 285 CB ALA B 17 2.582 3.342 12.477 1.00 26.10 C +ATOM 286 N CYS B 18 1.604 6.241 11.182 1.00 27.75 N +ATOM 287 CA CYS B 18 2.018 7.653 11.246 1.00 30.16 C +ATOM 288 C CYS B 18 0.874 8.545 10.800 1.00 32.63 C +ATOM 289 O CYS B 18 0.453 8.457 9.663 1.00 33.66 O +ATOM 290 CB CYS B 18 3.251 7.928 10.375 1.00 29.69 C +ATOM 291 SG CYS B 18 4.706 6.903 10.750 1.00 27.57 S +ATOM 292 N PRO B 19 0.384 9.417 11.692 1.00 35.61 N +ATOM 293 CA PRO B 19 -0.756 10.280 11.313 1.00 36.79 C +ATOM 294 C PRO B 19 -0.335 11.358 10.311 1.00 38.57 C +ATOM 295 O PRO B 19 -1.008 11.547 9.284 1.00 38.86 O +ATOM 296 CB PRO B 19 -1.209 10.893 12.643 1.00 37.04 C +ATOM 297 CG PRO B 19 -0.356 10.252 13.725 1.00 36.65 C +ATOM 298 CD PRO B 19 0.863 9.687 13.059 1.00 35.75 C +ATOM 299 N ASN B 20 0.773 12.040 10.608 1.00 40.17 N +ATOM 300 CA ASN B 20 1.302 13.135 9.777 1.00 41.84 C +ATOM 301 C ASN B 20 2.319 12.659 8.727 1.00 42.49 C +ATOM 302 O ASN B 20 2.981 13.474 8.075 1.00 43.37 O +ATOM 303 CB ASN B 20 1.953 14.224 10.653 1.00 41.95 C +ATOM 304 CG ASN B 20 1.022 14.760 11.730 1.00 42.67 C +ATOM 305 OD1 ASN B 20 -0.061 15.279 11.439 1.00 43.67 O +ATOM 306 ND2 ASN B 20 1.448 14.641 12.986 1.00 44.42 N +ATOM 307 N GLY B 21 2.448 11.345 8.579 1.00 43.01 N +ATOM 308 CA GLY B 21 3.307 10.759 7.547 1.00 43.59 C +ATOM 309 C GLY B 21 4.765 10.573 7.935 1.00 43.93 C +ATOM 310 O GLY B 21 5.116 10.609 9.110 1.00 43.44 O +ATOM 311 N PHE B 22 5.605 10.381 6.920 1.00 44.41 N +ATOM 312 CA PHE B 22 7.020 10.035 7.072 1.00 45.10 C +ATOM 313 C PHE B 22 7.719 10.326 5.744 1.00 45.44 C +ATOM 314 O PHE B 22 7.081 10.277 4.695 1.00 45.70 O +ATOM 315 CB PHE B 22 7.167 8.548 7.432 1.00 44.91 C +ATOM 316 CG PHE B 22 6.626 7.609 6.377 1.00 45.86 C +ATOM 317 CD1 PHE B 22 5.262 7.313 6.316 1.00 45.83 C +ATOM 318 CD2 PHE B 22 7.485 7.020 5.447 1.00 45.83 C +ATOM 319 CE1 PHE B 22 4.765 6.449 5.343 1.00 46.40 C +ATOM 320 CE2 PHE B 22 6.996 6.157 4.469 1.00 46.08 C +ATOM 321 CZ PHE B 22 5.636 5.867 4.415 1.00 45.74 C +ATOM 322 N ASN B 23 9.019 10.613 5.767 1.00 46.04 N +ATOM 323 CA ASN B 23 9.707 11.001 4.522 1.00 46.82 C +ATOM 324 C ASN B 23 11.159 10.546 4.310 1.00 47.22 C +ATOM 325 O ASN B 23 11.711 10.741 3.221 1.00 47.50 O +ATOM 326 CB ASN B 23 9.582 12.511 4.281 1.00 46.85 C +ATOM 327 CG ASN B 23 8.570 12.851 3.193 1.00 47.41 C +ATOM 328 OD1 ASN B 23 7.402 12.460 3.263 1.00 47.41 O +ATOM 329 ND2 ASN B 23 9.016 13.596 2.185 1.00 48.44 N +ATOM 330 N SER B 24 11.769 9.963 5.341 1.00 47.58 N +ATOM 331 CA SER B 24 13.164 9.502 5.297 1.00 47.77 C +ATOM 332 C SER B 24 14.119 10.465 4.589 1.00 47.92 C +ATOM 333 O SER B 24 14.379 11.569 5.069 1.00 48.09 O +ATOM 334 CB SER B 24 13.253 8.110 4.659 1.00 47.93 C +ATOM 335 OG SER B 24 12.414 7.184 5.333 1.00 48.18 O