From: Cezary Czaplewski Date: Fri, 5 Oct 2012 12:38:01 +0000 (+0200) Subject: MULTCONF cx examples X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=6ae06e1476f4f0d7caba44ecbe0aacc9c1982c2f MULTCONF cx examples --- diff --git a/examples/unres/new/MULTCONF/cx/1bdd_cut.pdb b/examples/unres/new/MULTCONF/cx/1bdd_cut.pdb new file mode 100644 index 0000000..310a1ca --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/1bdd_cut.pdb @@ -0,0 +1,722 @@ +ATOM 146 N GLN A 10 -6.287 4.784 -0.630 1.00 1.00 N +ATOM 147 CA GLN A 10 -6.150 3.311 -0.830 1.00 1.00 C +ATOM 148 C GLN A 10 -6.128 2.904 -2.305 1.00 1.00 C +ATOM 149 O GLN A 10 -5.355 2.053 -2.695 1.00 1.00 O +ATOM 150 CB GLN A 10 -7.347 2.628 -0.161 1.00 1.00 C +ATOM 151 CG GLN A 10 -7.553 3.244 1.219 1.00 1.00 C +ATOM 152 CD GLN A 10 -8.544 4.408 1.127 1.00 1.00 C +ATOM 153 OE1 GLN A 10 -8.942 4.823 0.055 1.00 1.00 O +ATOM 154 NE2 GLN A 10 -8.960 4.971 2.228 1.00 1.00 N +ATOM 155 H GLN A 10 -6.930 5.134 0.022 1.00 0.00 H +ATOM 156 HA GLN A 10 -5.222 2.983 -0.369 1.00 0.00 H +ATOM 157 HB2 GLN A 10 -8.232 2.768 -0.762 1.00 0.00 H +ATOM 158 HB3 GLN A 10 -7.149 1.574 -0.061 1.00 0.00 H +ATOM 159 HG2 GLN A 10 -7.938 2.500 1.901 1.00 0.00 H +ATOM 160 HG3 GLN A 10 -6.613 3.610 1.586 1.00 0.00 H +ATOM 161 HE21 GLN A 10 -8.637 4.649 3.095 1.00 0.00 H +ATOM 162 HE22 GLN A 10 -9.598 5.713 2.189 1.00 0.00 H +ATOM 163 N GLN A 11 -6.961 3.507 -3.096 1.00 1.00 N +ATOM 164 CA GLN A 11 -6.983 3.138 -4.533 1.00 1.00 C +ATOM 165 C GLN A 11 -5.638 3.432 -5.198 1.00 1.00 C +ATOM 166 O GLN A 11 -4.866 2.524 -5.505 1.00 1.00 O +ATOM 167 CB GLN A 11 -8.082 3.963 -5.234 1.00 1.00 C +ATOM 168 CG GLN A 11 -9.414 3.792 -4.500 1.00 1.00 C +ATOM 169 CD GLN A 11 -9.971 2.395 -4.780 1.00 1.00 C +ATOM 170 OE1 GLN A 11 -9.443 1.401 -4.323 1.00 1.00 O +ATOM 171 NE2 GLN A 11 -11.032 2.277 -5.529 1.00 1.00 N +ATOM 172 H GLN A 11 -7.556 4.207 -2.756 1.00 0.00 H +ATOM 173 HA GLN A 11 -7.189 2.072 -4.617 1.00 0.00 H +ATOM 174 HB2 GLN A 11 -7.808 5.003 -5.234 1.00 0.00 H +ATOM 175 HB3 GLN A 11 -8.193 3.625 -6.251 1.00 0.00 H +ATOM 176 HG2 GLN A 11 -9.270 3.916 -3.440 1.00 0.00 H +ATOM 177 HG3 GLN A 11 -10.119 4.530 -4.852 1.00 0.00 H +ATOM 178 HE21 GLN A 11 -11.460 3.077 -5.900 1.00 0.00 H +ATOM 179 HE22 GLN A 11 -11.401 1.390 -5.718 1.00 0.00 H +ATOM 180 N ASN A 12 -5.378 4.692 -5.405 1.00 1.00 N +ATOM 181 CA ASN A 12 -4.096 5.075 -6.047 1.00 1.00 C +ATOM 182 C ASN A 12 -2.917 4.523 -5.257 1.00 1.00 C +ATOM 183 O ASN A 12 -1.958 4.034 -5.824 1.00 1.00 O +ATOM 184 CB ASN A 12 -4.004 6.612 -6.079 1.00 1.00 C +ATOM 185 CG ASN A 12 -4.330 7.174 -4.691 1.00 1.00 C +ATOM 186 OD1 ASN A 12 -5.380 7.744 -4.470 1.00 1.00 O +ATOM 187 ND2 ASN A 12 -3.458 7.038 -3.730 1.00 1.00 N +ATOM 188 H ASN A 12 -6.023 5.380 -5.135 1.00 0.00 H +ATOM 189 HA ASN A 12 -4.071 4.664 -7.056 1.00 0.00 H +ATOM 190 HB2 ASN A 12 -3.006 6.913 -6.361 1.00 0.00 H +ATOM 191 HB3 ASN A 12 -4.709 7.005 -6.797 1.00 0.00 H +ATOM 192 HD21 ASN A 12 -2.609 6.580 -3.900 1.00 0.00 H +ATOM 193 HD22 ASN A 12 -3.652 7.397 -2.839 1.00 0.00 H +ATOM 194 N ALA A 13 -3.011 4.609 -3.959 1.00 1.00 N +ATOM 195 CA ALA A 13 -1.909 4.093 -3.114 1.00 1.00 C +ATOM 196 C ALA A 13 -1.630 2.646 -3.451 1.00 1.00 C +ATOM 197 O ALA A 13 -0.536 2.302 -3.838 1.00 1.00 O +ATOM 198 CB ALA A 13 -2.334 4.169 -1.646 1.00 1.00 C +ATOM 199 H ALA A 13 -3.799 5.006 -3.552 1.00 0.00 H +ATOM 200 HA ALA A 13 -1.011 4.682 -3.294 1.00 0.00 H +ATOM 201 HB1 ALA A 13 -3.227 3.582 -1.493 1.00 0.00 H +ATOM 202 HB2 ALA A 13 -1.545 3.777 -1.025 1.00 0.00 H +ATOM 203 HB3 ALA A 13 -2.527 5.195 -1.374 1.00 0.00 H +ATOM 204 N PHE A 14 -2.640 1.823 -3.290 1.00 1.00 N +ATOM 205 CA PHE A 14 -2.476 0.381 -3.593 1.00 1.00 C +ATOM 206 C PHE A 14 -1.646 0.186 -4.847 1.00 1.00 C +ATOM 207 O PHE A 14 -0.504 -0.215 -4.783 1.00 1.00 O +ATOM 208 CB PHE A 14 -3.873 -0.212 -3.835 1.00 1.00 C +ATOM 209 CG PHE A 14 -3.745 -1.584 -4.513 1.00 1.00 C +ATOM 210 CD1 PHE A 14 -2.951 -2.580 -3.961 1.00 1.00 C +ATOM 211 CD2 PHE A 14 -4.435 -1.851 -5.682 1.00 1.00 C +ATOM 212 CE1 PHE A 14 -2.855 -3.815 -4.574 1.00 1.00 C +ATOM 213 CE2 PHE A 14 -4.334 -3.084 -6.291 1.00 1.00 C +ATOM 214 CZ PHE A 14 -3.545 -4.064 -5.736 1.00 1.00 C +ATOM 215 H PHE A 14 -3.505 2.163 -2.973 1.00 0.00 H +ATOM 216 HA PHE A 14 -1.985 -0.122 -2.755 1.00 0.00 H +ATOM 217 HB2 PHE A 14 -4.388 -0.325 -2.895 1.00 0.00 H +ATOM 218 HB3 PHE A 14 -4.441 0.448 -4.473 1.00 0.00 H +ATOM 219 HD1 PHE A 14 -2.401 -2.390 -3.051 1.00 0.00 H +ATOM 220 HD2 PHE A 14 -5.058 -1.090 -6.119 1.00 0.00 H +ATOM 221 HE1 PHE A 14 -2.243 -4.590 -4.134 1.00 0.00 H +ATOM 222 HE2 PHE A 14 -4.875 -3.280 -7.205 1.00 0.00 H +ATOM 223 HZ PHE A 14 -3.467 -5.031 -6.213 1.00 0.00 H +ATOM 224 N TYR A 15 -2.210 0.517 -5.966 1.00 1.00 N +ATOM 225 CA TYR A 15 -1.446 0.335 -7.222 1.00 1.00 C +ATOM 226 C TYR A 15 -0.012 0.864 -7.097 1.00 1.00 C +ATOM 227 O TYR A 15 0.857 0.485 -7.854 1.00 1.00 O +ATOM 228 CB TYR A 15 -2.149 1.106 -8.347 1.00 1.00 C +ATOM 229 CG TYR A 15 -3.544 0.521 -8.589 1.00 1.00 C +ATOM 230 CD1 TYR A 15 -3.694 -0.753 -9.100 1.00 1.00 C +ATOM 231 CD2 TYR A 15 -4.672 1.271 -8.322 1.00 1.00 C +ATOM 232 CE1 TYR A 15 -4.952 -1.266 -9.339 1.00 1.00 C +ATOM 233 CE2 TYR A 15 -5.928 0.758 -8.560 1.00 1.00 C +ATOM 234 CZ TYR A 15 -6.079 -0.514 -9.072 1.00 1.00 C +ATOM 235 OH TYR A 15 -7.339 -1.028 -9.313 1.00 1.00 O +ATOM 236 H TYR A 15 -3.123 0.900 -5.979 1.00 0.00 H +ATOM 237 HA TYR A 15 -1.408 -0.731 -7.441 1.00 0.00 H +ATOM 238 HB2 TYR A 15 -2.240 2.146 -8.071 1.00 0.00 H +ATOM 239 HB3 TYR A 15 -1.570 1.031 -9.256 1.00 0.00 H +ATOM 240 HD1 TYR A 15 -2.821 -1.352 -9.313 1.00 0.00 H +ATOM 241 HD2 TYR A 15 -4.570 2.268 -7.921 1.00 0.00 H +ATOM 242 HE1 TYR A 15 -5.056 -2.263 -9.741 1.00 0.00 H +ATOM 243 HE2 TYR A 15 -6.802 1.357 -8.348 1.00 0.00 H +ATOM 244 HH TYR A 15 -7.281 -1.985 -9.280 1.00 0.00 H +ATOM 245 N GLU A 16 0.205 1.726 -6.147 1.00 1.00 N +ATOM 246 CA GLU A 16 1.576 2.289 -5.964 1.00 1.00 C +ATOM 247 C GLU A 16 2.466 1.361 -5.124 1.00 1.00 C +ATOM 248 O GLU A 16 3.437 0.824 -5.620 1.00 1.00 O +ATOM 249 CB GLU A 16 1.445 3.643 -5.247 1.00 1.00 C +ATOM 250 CG GLU A 16 2.309 4.678 -5.969 1.00 1.00 C +ATOM 251 CD GLU A 16 3.773 4.231 -5.932 1.00 1.00 C +ATOM 252 OE1 GLU A 16 4.402 4.520 -4.927 1.00 1.00 O +ATOM 253 OE2 GLU A 16 4.177 3.623 -6.910 1.00 1.00 O +ATOM 254 H GLU A 16 -0.527 2.008 -5.566 1.00 0.00 H +ATOM 255 HA GLU A 16 2.033 2.417 -6.945 1.00 0.00 H +ATOM 256 HB2 GLU A 16 0.413 3.960 -5.259 1.00 0.00 H +ATOM 257 HB3 GLU A 16 1.773 3.546 -4.223 1.00 0.00 H +ATOM 258 HG2 GLU A 16 1.990 4.770 -6.996 1.00 0.00 H +ATOM 259 HG3 GLU A 16 2.216 5.637 -5.480 1.00 0.00 H +ATOM 260 N ILE A 17 2.121 1.198 -3.868 1.00 1.00 N +ATOM 261 CA ILE A 17 2.937 0.312 -2.977 1.00 1.00 C +ATOM 262 C ILE A 17 3.397 -0.946 -3.715 1.00 1.00 C +ATOM 263 O ILE A 17 4.408 -1.532 -3.382 1.00 1.00 O +ATOM 264 CB ILE A 17 2.056 -0.151 -1.798 1.00 1.00 C +ATOM 265 CG1 ILE A 17 0.766 0.645 -1.766 1.00 1.00 C +ATOM 266 CG2 ILE A 17 2.798 0.075 -0.464 1.00 1.00 C +ATOM 267 CD1 ILE A 17 -0.073 0.192 -0.573 1.00 1.00 C +ATOM 268 H ILE A 17 1.331 1.657 -3.513 1.00 0.00 H +ATOM 269 HA ILE A 17 3.803 0.865 -2.625 1.00 0.00 H +ATOM 270 HB ILE A 17 1.814 -1.207 -1.932 1.00 0.00 H +ATOM 271 HG12 ILE A 17 0.988 1.700 -1.680 1.00 0.00 H +ATOM 272 HG13 ILE A 17 0.223 0.471 -2.667 1.00 0.00 H +ATOM 273 HG21 ILE A 17 3.844 -0.173 -0.572 1.00 0.00 H +ATOM 274 HG22 ILE A 17 2.702 1.104 -0.167 1.00 0.00 H +ATOM 275 HG23 ILE A 17 2.366 -0.551 0.300 1.00 0.00 H +ATOM 276 HD11 ILE A 17 -0.074 -0.886 -0.516 1.00 0.00 H +ATOM 277 HD12 ILE A 17 0.338 0.592 0.330 1.00 0.00 H +ATOM 278 HD13 ILE A 17 -1.087 0.542 -0.687 1.00 0.00 H +ATOM 279 N LEU A 18 2.642 -1.330 -4.705 1.00 1.00 N +ATOM 280 CA LEU A 18 3.001 -2.554 -5.476 1.00 1.00 C +ATOM 281 C LEU A 18 4.083 -2.277 -6.505 1.00 1.00 C +ATOM 282 O LEU A 18 4.108 -2.876 -7.564 1.00 1.00 O +ATOM 283 CB LEU A 18 1.735 -3.034 -6.200 1.00 1.00 C +ATOM 284 CG LEU A 18 0.879 -3.889 -5.248 1.00 1.00 C +ATOM 285 CD1 LEU A 18 1.611 -5.223 -4.921 1.00 1.00 C +ATOM 286 CD2 LEU A 18 0.595 -3.084 -3.961 1.00 1.00 C +ATOM 287 H LEU A 18 1.831 -0.817 -4.940 1.00 0.00 H +ATOM 288 HA LEU A 18 3.362 -3.305 -4.789 1.00 0.00 H +ATOM 289 HB2 LEU A 18 1.169 -2.174 -6.519 1.00 0.00 H +ATOM 290 HB3 LEU A 18 2.001 -3.615 -7.067 1.00 0.00 H +ATOM 291 HG LEU A 18 -0.060 -4.115 -5.732 1.00 0.00 H +ATOM 292 HD11 LEU A 18 2.246 -5.503 -5.749 1.00 0.00 H +ATOM 293 HD12 LEU A 18 2.216 -5.125 -4.037 1.00 0.00 H +ATOM 294 HD13 LEU A 18 0.886 -6.001 -4.760 1.00 0.00 H +ATOM 295 HD21 LEU A 18 0.560 -2.054 -4.189 1.00 0.00 H +ATOM 296 HD22 LEU A 18 -0.354 -3.367 -3.562 1.00 0.00 H +ATOM 297 HD23 LEU A 18 1.364 -3.248 -3.224 1.00 0.00 H +ATOM 298 N HIS A 19 4.958 -1.382 -6.184 1.00 1.00 N +ATOM 299 CA HIS A 19 6.042 -1.069 -7.149 1.00 1.00 C +ATOM 300 C HIS A 19 7.362 -0.717 -6.457 1.00 1.00 C +ATOM 301 O HIS A 19 8.407 -0.864 -7.050 1.00 1.00 O +ATOM 302 CB HIS A 19 5.574 0.108 -8.012 1.00 1.00 C +ATOM 303 CG HIS A 19 4.561 -0.411 -9.014 1.00 1.00 C +ATOM 304 ND1 HIS A 19 4.704 -1.446 -9.691 1.00 1.00 N +ATOM 305 CD2 HIS A 19 3.320 0.083 -9.354 1.00 1.00 C +ATOM 306 CE1 HIS A 19 3.693 -1.663 -10.415 1.00 1.00 C +ATOM 307 NE2 HIS A 19 2.753 -0.736 -10.268 1.00 1.00 N +ATOM 308 H HIS A 19 4.885 -0.904 -5.334 1.00 0.00 H +ATOM 309 HA HIS A 19 6.214 -1.945 -7.772 1.00 0.00 H +ATOM 310 HB2 HIS A 19 5.105 0.846 -7.400 1.00 0.00 H +ATOM 311 HB3 HIS A 19 6.410 0.545 -8.533 1.00 0.00 H +ATOM 312 HD1 HIS A 19 5.500 -2.019 -9.665 1.00 0.00 H +ATOM 313 HD2 HIS A 19 2.870 0.971 -8.947 1.00 0.00 H +ATOM 314 HE1 HIS A 19 3.600 -2.505 -11.056 1.00 0.00 H +ATOM 315 N LEU A 20 7.292 -0.307 -5.204 1.00 1.00 N +ATOM 316 CA LEU A 20 8.542 0.060 -4.457 1.00 1.00 C +ATOM 317 C LEU A 20 9.718 -0.899 -4.835 1.00 1.00 C +ATOM 318 O LEU A 20 9.922 -1.931 -4.191 1.00 1.00 O +ATOM 319 CB LEU A 20 8.226 -0.095 -2.970 1.00 1.00 C +ATOM 320 CG LEU A 20 7.141 0.912 -2.580 1.00 1.00 C +ATOM 321 CD1 LEU A 20 6.533 0.481 -1.248 1.00 1.00 C +ATOM 322 CD2 LEU A 20 7.748 2.320 -2.425 1.00 1.00 C +ATOM 323 H LEU A 20 6.423 -0.242 -4.761 1.00 0.00 H +ATOM 324 HA LEU A 20 8.791 1.081 -4.682 1.00 0.00 H +ATOM 325 HB2 LEU A 20 7.867 -1.101 -2.777 1.00 0.00 H +ATOM 326 HB3 LEU A 20 9.107 0.088 -2.396 1.00 0.00 H +ATOM 327 HG LEU A 20 6.373 0.932 -3.339 1.00 0.00 H +ATOM 328 HD11 LEU A 20 7.313 0.388 -0.504 1.00 0.00 H +ATOM 329 HD12 LEU A 20 5.818 1.214 -0.921 1.00 0.00 H +ATOM 330 HD13 LEU A 20 6.039 -0.472 -1.364 1.00 0.00 H +ATOM 331 HD21 LEU A 20 8.772 2.324 -2.757 1.00 0.00 H +ATOM 332 HD22 LEU A 20 7.185 3.025 -3.017 1.00 0.00 H +ATOM 333 HD23 LEU A 20 7.712 2.620 -1.388 1.00 0.00 H +ATOM 334 N PRO A 21 10.542 -0.485 -5.822 1.00 1.00 N +ATOM 335 CA PRO A 21 11.663 -1.319 -6.298 1.00 1.00 C +ATOM 336 C PRO A 21 12.804 -1.508 -5.300 1.00 1.00 C +ATOM 337 O PRO A 21 13.750 -2.208 -5.608 1.00 1.00 O +ATOM 338 CB PRO A 21 12.217 -0.555 -7.518 1.00 1.00 C +ATOM 339 CG PRO A 21 11.562 0.857 -7.529 1.00 1.00 C +ATOM 340 CD PRO A 21 10.487 0.871 -6.445 1.00 1.00 C +ATOM 341 HA PRO A 21 11.287 -2.286 -6.603 1.00 0.00 H +ATOM 342 HB2 PRO A 21 13.291 -0.461 -7.437 1.00 0.00 H +ATOM 343 HB3 PRO A 21 11.970 -1.083 -8.427 1.00 0.00 H +ATOM 344 HG2 PRO A 21 12.305 1.613 -7.313 1.00 0.00 H +ATOM 345 HG3 PRO A 21 11.116 1.055 -8.490 1.00 0.00 H +ATOM 346 HD2 PRO A 21 10.725 1.625 -5.710 1.00 0.00 H +ATOM 347 HD3 PRO A 21 9.521 1.064 -6.876 1.00 0.00 H +ATOM 348 N ASN A 22 12.720 -0.918 -4.140 1.00 1.00 N +ATOM 349 CA ASN A 22 13.843 -1.100 -3.184 1.00 1.00 C +ATOM 350 C ASN A 22 13.633 -2.227 -2.160 1.00 1.00 C +ATOM 351 O ASN A 22 14.605 -2.697 -1.604 1.00 1.00 O +ATOM 352 CB ASN A 22 14.060 0.213 -2.451 1.00 1.00 C +ATOM 353 CG ASN A 22 14.964 1.108 -3.307 1.00 1.00 C +ATOM 354 OD1 ASN A 22 15.953 0.664 -3.858 1.00 1.00 O +ATOM 355 ND2 ASN A 22 14.661 2.370 -3.443 1.00 1.00 N +ATOM 356 H ASN A 22 11.951 -0.350 -3.911 1.00 0.00 H +ATOM 357 HA ASN A 22 14.735 -1.341 -3.754 1.00 0.00 H +ATOM 358 HB2 ASN A 22 13.114 0.710 -2.291 1.00 0.00 H +ATOM 359 HB3 ASN A 22 14.539 0.025 -1.502 1.00 0.00 H +ATOM 360 HD21 ASN A 22 13.863 2.733 -3.002 1.00 0.00 H +ATOM 361 HD22 ASN A 22 15.231 2.956 -3.983 1.00 0.00 H +ATOM 362 N LEU A 23 12.394 -2.659 -1.914 1.00 1.00 N +ATOM 363 CA LEU A 23 12.220 -3.773 -0.899 1.00 1.00 C +ATOM 364 C LEU A 23 11.641 -5.023 -1.523 1.00 1.00 C +ATOM 365 O LEU A 23 11.184 -5.016 -2.650 1.00 1.00 O +ATOM 366 CB LEU A 23 11.244 -3.382 0.244 1.00 1.00 C +ATOM 367 CG LEU A 23 11.181 -1.872 0.540 1.00 1.00 C +ATOM 368 CD1 LEU A 23 12.541 -1.190 0.431 1.00 1.00 C +ATOM 369 CD2 LEU A 23 10.193 -1.200 -0.413 1.00 1.00 C +ATOM 370 H LEU A 23 11.612 -2.278 -2.391 1.00 0.00 H +ATOM 371 HA LEU A 23 13.190 -4.034 -0.486 1.00 0.00 H +ATOM 372 HB2 LEU A 23 10.257 -3.722 -0.019 1.00 0.00 H +ATOM 373 HB3 LEU A 23 11.545 -3.895 1.144 1.00 0.00 H +ATOM 374 HG LEU A 23 10.833 -1.753 1.530 1.00 0.00 H +ATOM 375 HD11 LEU A 23 13.330 -1.914 0.414 1.00 0.00 H +ATOM 376 HD12 LEU A 23 12.572 -0.599 -0.461 1.00 0.00 H +ATOM 377 HD13 LEU A 23 12.682 -0.541 1.285 1.00 0.00 H +ATOM 378 HD21 LEU A 23 9.222 -1.670 -0.331 1.00 0.00 H +ATOM 379 HD22 LEU A 23 10.100 -0.153 -0.167 1.00 0.00 H +ATOM 380 HD23 LEU A 23 10.544 -1.294 -1.416 1.00 0.00 H +ATOM 381 N ASN A 24 11.672 -6.087 -0.759 1.00 1.00 N +ATOM 382 CA ASN A 24 11.123 -7.357 -1.260 1.00 1.00 C +ATOM 383 C ASN A 24 9.621 -7.369 -1.056 1.00 1.00 C +ATOM 384 O ASN A 24 9.093 -6.665 -0.200 1.00 1.00 O +ATOM 385 CB ASN A 24 11.733 -8.518 -0.478 1.00 1.00 C +ATOM 386 CG ASN A 24 11.749 -8.170 1.009 1.00 1.00 C +ATOM 387 OD1 ASN A 24 10.752 -8.278 1.694 1.00 1.00 O +ATOM 388 ND2 ASN A 24 12.858 -7.750 1.547 1.00 1.00 N +ATOM 389 H ASN A 24 12.062 -6.038 0.140 1.00 0.00 H +ATOM 390 HA ASN A 24 11.340 -7.442 -2.320 1.00 0.00 H +ATOM 391 HB2 ASN A 24 11.137 -9.407 -0.633 1.00 0.00 H +ATOM 392 HB3 ASN A 24 12.742 -8.699 -0.815 1.00 0.00 H +ATOM 393 HD21 ASN A 24 13.666 -7.664 1.000 1.00 0.00 H +ATOM 394 HD22 ASN A 24 12.882 -7.515 2.494 1.00 0.00 H +ATOM 395 N GLU A 25 8.955 -8.182 -1.800 1.00 1.00 N +ATOM 396 CA GLU A 25 7.496 -8.222 -1.648 1.00 1.00 C +ATOM 397 C GLU A 25 7.048 -9.099 -0.493 1.00 1.00 C +ATOM 398 O GLU A 25 5.937 -8.999 -0.061 1.00 1.00 O +ATOM 399 CB GLU A 25 6.880 -8.695 -2.955 1.00 1.00 C +ATOM 400 CG GLU A 25 6.551 -7.445 -3.774 1.00 1.00 C +ATOM 401 CD GLU A 25 6.328 -7.835 -5.239 1.00 1.00 C +ATOM 402 OE1 GLU A 25 7.308 -8.230 -5.847 1.00 1.00 O +ATOM 403 OE2 GLU A 25 5.191 -7.714 -5.665 1.00 1.00 O +ATOM 404 H GLU A 25 9.414 -8.770 -2.438 1.00 0.00 H +ATOM 405 HA GLU A 25 7.163 -7.214 -1.437 1.00 0.00 H +ATOM 406 HB2 GLU A 25 7.584 -9.314 -3.492 1.00 0.00 H +ATOM 407 HB3 GLU A 25 5.979 -9.256 -2.758 1.00 0.00 H +ATOM 408 HG2 GLU A 25 5.658 -6.976 -3.380 1.00 0.00 H +ATOM 409 HG3 GLU A 25 7.376 -6.741 -3.710 1.00 0.00 H +ATOM 410 N GLU A 26 7.897 -9.943 0.004 1.00 1.00 N +ATOM 411 CA GLU A 26 7.436 -10.775 1.140 1.00 1.00 C +ATOM 412 C GLU A 26 6.871 -9.843 2.213 1.00 1.00 C +ATOM 413 O GLU A 26 5.701 -9.899 2.556 1.00 1.00 O +ATOM 414 CB GLU A 26 8.640 -11.545 1.715 1.00 1.00 C +ATOM 415 CG GLU A 26 8.159 -12.501 2.816 1.00 1.00 C +ATOM 416 CD GLU A 26 8.365 -11.846 4.183 1.00 1.00 C +ATOM 417 OE1 GLU A 26 9.519 -11.598 4.498 1.00 1.00 O +ATOM 418 OE2 GLU A 26 7.357 -11.631 4.837 1.00 1.00 O +ATOM 419 H GLU A 26 8.804 -10.030 -0.358 1.00 0.00 H +ATOM 420 HA GLU A 26 6.650 -11.451 0.795 1.00 0.00 H +ATOM 421 HB2 GLU A 26 9.121 -12.109 0.929 1.00 0.00 H +ATOM 422 HB3 GLU A 26 9.351 -10.845 2.132 1.00 0.00 H +ATOM 423 HG2 GLU A 26 7.111 -12.720 2.682 1.00 0.00 H +ATOM 424 HG3 GLU A 26 8.723 -13.422 2.772 1.00 0.00 H +ATOM 425 N GLN A 27 7.718 -8.973 2.689 1.00 1.00 N +ATOM 426 CA GLN A 27 7.289 -8.009 3.731 1.00 1.00 C +ATOM 427 C GLN A 27 6.254 -7.036 3.162 1.00 1.00 C +ATOM 428 O GLN A 27 5.170 -6.847 3.731 1.00 1.00 O +ATOM 429 CB GLN A 27 8.541 -7.212 4.159 1.00 1.00 C +ATOM 430 CG GLN A 27 8.206 -6.253 5.313 1.00 1.00 C +ATOM 431 CD GLN A 27 8.500 -6.945 6.642 1.00 1.00 C +ATOM 432 OE1 GLN A 27 8.319 -8.137 6.786 1.00 1.00 O +ATOM 433 NE2 GLN A 27 8.956 -6.237 7.639 1.00 1.00 N +ATOM 434 H GLN A 27 8.639 -8.956 2.358 1.00 0.00 H +ATOM 435 HA GLN A 27 6.858 -8.550 4.570 1.00 0.00 H +ATOM 436 HB2 GLN A 27 9.310 -7.899 4.479 1.00 0.00 H +ATOM 437 HB3 GLN A 27 8.908 -6.645 3.319 1.00 0.00 H +ATOM 438 HG2 GLN A 27 8.816 -5.364 5.232 1.00 0.00 H +ATOM 439 HG3 GLN A 27 7.167 -5.973 5.281 1.00 0.00 H +ATOM 440 HE21 GLN A 27 9.105 -5.274 7.529 1.00 0.00 H +ATOM 441 HE22 GLN A 27 9.152 -6.668 8.497 1.00 0.00 H +ATOM 442 N ARG A 28 6.585 -6.432 2.050 1.00 1.00 N +ATOM 443 CA ARG A 28 5.626 -5.483 1.468 1.00 1.00 C +ATOM 444 C ARG A 28 4.319 -6.180 1.167 1.00 1.00 C +ATOM 445 O ARG A 28 3.287 -5.761 1.648 1.00 1.00 O +ATOM 446 CB ARG A 28 6.260 -4.845 0.203 1.00 1.00 C +ATOM 447 CG ARG A 28 5.282 -4.832 -0.984 1.00 1.00 C +ATOM 448 CD ARG A 28 5.844 -3.908 -2.065 1.00 1.00 C +ATOM 449 NE ARG A 28 5.181 -4.213 -3.362 1.00 1.00 N +ATOM 450 CZ ARG A 28 5.855 -4.082 -4.470 1.00 1.00 C +ATOM 451 NH1 ARG A 28 6.702 -3.096 -4.579 1.00 1.00 N +ATOM 452 NH2 ARG A 28 5.664 -4.944 -5.429 1.00 1.00 N +ATOM 453 H ARG A 28 7.456 -6.609 1.610 1.00 0.00 H +ATOM 454 HA ARG A 28 5.425 -4.739 2.217 1.00 0.00 H +ATOM 455 HB2 ARG A 28 6.554 -3.835 0.427 1.00 0.00 H +ATOM 456 HB3 ARG A 28 7.138 -5.395 -0.065 1.00 0.00 H +ATOM 457 HG2 ARG A 28 5.175 -5.829 -1.383 1.00 0.00 H +ATOM 458 HG3 ARG A 28 4.319 -4.466 -0.674 1.00 0.00 H +ATOM 459 HD2 ARG A 28 5.656 -2.879 -1.800 1.00 0.00 H +ATOM 460 HD3 ARG A 28 6.908 -4.064 -2.164 1.00 0.00 H +ATOM 461 HE ARG A 28 4.247 -4.507 -3.383 1.00 0.00 H +ATOM 462 HH11 ARG A 28 6.825 -2.457 -3.820 1.00 0.00 H +ATOM 463 HH12 ARG A 28 7.225 -2.978 -5.422 1.00 0.00 H +ATOM 464 HH21 ARG A 28 5.009 -5.688 -5.309 1.00 0.00 H +ATOM 465 HH22 ARG A 28 6.175 -4.860 -6.286 1.00 0.00 H +ATOM 466 N ASN A 29 4.358 -7.214 0.377 1.00 1.00 N +ATOM 467 CA ASN A 29 3.088 -7.920 0.088 1.00 1.00 C +ATOM 468 C ASN A 29 2.374 -8.155 1.399 1.00 1.00 C +ATOM 469 O ASN A 29 1.180 -8.306 1.442 1.00 1.00 O +ATOM 470 CB ASN A 29 3.388 -9.284 -0.557 1.00 1.00 C +ATOM 471 CG ASN A 29 2.084 -9.927 -1.022 1.00 1.00 C +ATOM 472 OD1 ASN A 29 1.106 -9.257 -1.289 1.00 1.00 O +ATOM 473 ND2 ASN A 29 2.030 -11.224 -1.127 1.00 1.00 N +ATOM 474 H ASN A 29 5.195 -7.497 -0.030 1.00 0.00 H +ATOM 475 HA ASN A 29 2.467 -7.302 -0.557 1.00 0.00 H +ATOM 476 HB2 ASN A 29 4.042 -9.157 -1.405 1.00 0.00 H +ATOM 477 HB3 ASN A 29 3.856 -9.935 0.167 1.00 0.00 H +ATOM 478 HD21 ASN A 29 2.819 -11.766 -0.910 1.00 0.00 H +ATOM 479 HD22 ASN A 29 1.204 -11.659 -1.422 1.00 0.00 H +ATOM 480 N GLY A 30 3.146 -8.172 2.460 1.00 1.00 N +ATOM 481 CA GLY A 30 2.553 -8.389 3.799 1.00 1.00 C +ATOM 482 C GLY A 30 1.512 -7.307 4.120 1.00 1.00 C +ATOM 483 O GLY A 30 0.330 -7.605 4.278 1.00 1.00 O +ATOM 484 H GLY A 30 4.119 -8.057 2.367 1.00 0.00 H +ATOM 485 HA2 GLY A 30 2.077 -9.358 3.824 1.00 0.00 H +ATOM 486 HA3 GLY A 30 3.336 -8.360 4.543 1.00 0.00 H +ATOM 487 N PHE A 31 1.933 -6.058 4.204 1.00 1.00 N +ATOM 488 CA PHE A 31 0.908 -5.040 4.525 1.00 1.00 C +ATOM 489 C PHE A 31 -0.300 -5.174 3.610 1.00 1.00 C +ATOM 490 O PHE A 31 -1.426 -5.391 4.049 1.00 1.00 O +ATOM 491 CB PHE A 31 1.425 -3.574 4.403 1.00 1.00 C +ATOM 492 CG PHE A 31 2.644 -3.351 3.530 1.00 1.00 C +ATOM 493 CD1 PHE A 31 2.506 -3.218 2.160 1.00 1.00 C +ATOM 494 CD2 PHE A 31 3.850 -3.002 4.112 1.00 1.00 C +ATOM 495 CE1 PHE A 31 3.536 -2.733 1.395 1.00 1.00 C +ATOM 496 CE2 PHE A 31 4.879 -2.514 3.342 1.00 1.00 C +ATOM 497 CZ PHE A 31 4.722 -2.380 1.979 1.00 1.00 C +ATOM 498 H PHE A 31 2.885 -5.817 4.057 1.00 0.00 H +ATOM 499 HA PHE A 31 0.568 -5.225 5.546 1.00 0.00 H +ATOM 500 HB2 PHE A 31 0.643 -2.988 3.978 1.00 0.00 H +ATOM 501 HB3 PHE A 31 1.648 -3.200 5.381 1.00 0.00 H +ATOM 502 HD1 PHE A 31 1.583 -3.474 1.692 1.00 0.00 H +ATOM 503 HD2 PHE A 31 3.985 -3.118 5.176 1.00 0.00 H +ATOM 504 HE1 PHE A 31 3.404 -2.618 0.334 1.00 0.00 H +ATOM 505 HE2 PHE A 31 5.796 -2.218 3.808 1.00 0.00 H +ATOM 506 HZ PHE A 31 5.530 -2.006 1.374 1.00 0.00 H +ATOM 507 N ILE A 32 -0.064 -5.080 2.366 1.00 1.00 N +ATOM 508 CA ILE A 32 -1.183 -5.190 1.445 1.00 1.00 C +ATOM 509 C ILE A 32 -1.834 -6.536 1.527 1.00 1.00 C +ATOM 510 O ILE A 32 -2.996 -6.656 1.211 1.00 1.00 O +ATOM 511 CB ILE A 32 -0.700 -4.940 0.039 1.00 1.00 C +ATOM 512 CG1 ILE A 32 0.528 -5.742 -0.236 1.00 1.00 C +ATOM 513 CG2 ILE A 32 -0.383 -3.438 -0.096 1.00 1.00 C +ATOM 514 CD1 ILE A 32 0.938 -5.532 -1.692 1.00 1.00 C +ATOM 515 H ILE A 32 0.844 -4.959 2.038 1.00 0.00 H +ATOM 516 HA ILE A 32 -1.924 -4.451 1.724 1.00 0.00 H +ATOM 517 HB ILE A 32 -1.457 -5.245 -0.653 1.00 0.00 H +ATOM 518 HG12 ILE A 32 1.326 -5.432 0.416 1.00 0.00 H +ATOM 519 HG13 ILE A 32 0.309 -6.782 -0.069 1.00 0.00 H +ATOM 520 HG21 ILE A 32 -0.509 -2.944 0.861 1.00 0.00 H +ATOM 521 HG22 ILE A 32 0.632 -3.305 -0.425 1.00 0.00 H +ATOM 522 HG23 ILE A 32 -1.052 -2.992 -0.808 1.00 0.00 H +ATOM 523 HD11 ILE A 32 0.180 -4.984 -2.198 1.00 0.00 H +ATOM 524 HD12 ILE A 32 1.863 -4.977 -1.733 1.00 0.00 H +ATOM 525 HD13 ILE A 32 1.066 -6.479 -2.182 1.00 0.00 H +ATOM 526 N GLN A 33 -1.112 -7.551 1.956 1.00 1.00 N +ATOM 527 CA GLN A 33 -1.794 -8.845 2.026 1.00 1.00 C +ATOM 528 C GLN A 33 -3.052 -8.618 2.807 1.00 1.00 C +ATOM 529 O GLN A 33 -4.049 -9.289 2.628 1.00 1.00 O +ATOM 530 CB GLN A 33 -0.937 -9.912 2.739 1.00 1.00 C +ATOM 531 CG GLN A 33 -1.740 -11.215 2.810 1.00 1.00 C +ATOM 532 CD GLN A 33 -0.816 -12.363 3.228 1.00 1.00 C +ATOM 533 OE1 GLN A 33 -1.099 -13.521 2.990 1.00 1.00 O +ATOM 534 NE2 GLN A 33 0.297 -12.087 3.850 1.00 1.00 N +ATOM 535 H GLN A 33 -0.178 -7.442 2.225 1.00 0.00 H +ATOM 536 HA GLN A 33 -2.050 -9.137 1.016 1.00 0.00 H +ATOM 537 HB2 GLN A 33 -0.028 -10.084 2.191 1.00 0.00 H +ATOM 538 HB3 GLN A 33 -0.697 -9.585 3.734 1.00 0.00 H +ATOM 539 HG2 GLN A 33 -2.534 -11.117 3.534 1.00 0.00 H +ATOM 540 HG3 GLN A 33 -2.165 -11.436 1.843 1.00 0.00 H +ATOM 541 HE21 GLN A 33 0.532 -11.157 4.043 1.00 0.00 H +ATOM 542 HE22 GLN A 33 0.898 -12.810 4.123 1.00 0.00 H +ATOM 543 N SER A 34 -2.968 -7.643 3.681 1.00 1.00 N +ATOM 544 CA SER A 34 -4.146 -7.304 4.498 1.00 1.00 C +ATOM 545 C SER A 34 -5.090 -6.405 3.683 1.00 1.00 C +ATOM 546 O SER A 34 -6.283 -6.429 3.880 1.00 1.00 O +ATOM 547 CB SER A 34 -3.689 -6.554 5.756 1.00 1.00 C +ATOM 548 OG SER A 34 -4.650 -6.912 6.738 1.00 1.00 O +ATOM 549 H SER A 34 -2.107 -7.162 3.810 1.00 0.00 H +ATOM 550 HA SER A 34 -4.670 -8.223 4.759 1.00 0.00 H +ATOM 551 HB2 SER A 34 -2.705 -6.878 6.061 1.00 0.00 H +ATOM 552 HB3 SER A 34 -3.705 -5.495 5.593 1.00 0.00 H +ATOM 553 HG SER A 34 -5.441 -6.390 6.581 1.00 0.00 H +ATOM 554 N LEU A 35 -4.531 -5.597 2.792 1.00 1.00 N +ATOM 555 CA LEU A 35 -5.396 -4.722 1.969 1.00 1.00 C +ATOM 556 C LEU A 35 -6.426 -5.569 1.230 1.00 1.00 C +ATOM 557 O LEU A 35 -7.615 -5.341 1.333 1.00 1.00 O +ATOM 558 CB LEU A 35 -4.488 -3.976 0.941 1.00 1.00 C +ATOM 559 CG LEU A 35 -5.349 -3.210 -0.094 1.00 1.00 C +ATOM 560 CD1 LEU A 35 -4.601 -1.952 -0.615 1.00 1.00 C +ATOM 561 CD2 LEU A 35 -5.659 -4.080 -1.341 1.00 1.00 C +ATOM 562 H LEU A 35 -3.560 -5.545 2.696 1.00 0.00 H +ATOM 563 HA LEU A 35 -5.913 -4.020 2.619 1.00 0.00 H +ATOM 564 HB2 LEU A 35 -3.875 -3.282 1.484 1.00 0.00 H +ATOM 565 HB3 LEU A 35 -3.859 -4.677 0.439 1.00 0.00 H +ATOM 566 HG LEU A 35 -6.255 -2.924 0.384 1.00 0.00 H +ATOM 567 HD11 LEU A 35 -3.865 -1.611 0.093 1.00 0.00 H +ATOM 568 HD12 LEU A 35 -4.109 -2.191 -1.538 1.00 0.00 H +ATOM 569 HD13 LEU A 35 -5.309 -1.158 -0.796 1.00 0.00 H +ATOM 570 HD21 LEU A 35 -4.776 -4.615 -1.650 1.00 0.00 H +ATOM 571 HD22 LEU A 35 -6.441 -4.775 -1.133 1.00 0.00 H +ATOM 572 HD23 LEU A 35 -5.977 -3.441 -2.154 1.00 0.00 H +ATOM 573 N LYS A 36 -5.949 -6.542 0.496 1.00 1.00 N +ATOM 574 CA LYS A 36 -6.884 -7.417 -0.262 1.00 1.00 C +ATOM 575 C LYS A 36 -7.700 -8.310 0.669 1.00 1.00 C +ATOM 576 O LYS A 36 -8.912 -8.351 0.578 1.00 1.00 O +ATOM 577 CB LYS A 36 -6.077 -8.310 -1.236 1.00 1.00 C +ATOM 578 CG LYS A 36 -4.698 -8.666 -0.645 1.00 1.00 C +ATOM 579 CD LYS A 36 -3.622 -7.793 -1.313 1.00 1.00 C +ATOM 580 CE LYS A 36 -3.331 -8.336 -2.720 1.00 1.00 C +ATOM 581 NZ LYS A 36 -3.180 -7.216 -3.693 1.00 1.00 N +ATOM 582 H LYS A 36 -4.983 -6.693 0.446 1.00 0.00 H +ATOM 583 HA LYS A 36 -7.575 -6.784 -0.815 1.00 0.00 H +ATOM 584 HB2 LYS A 36 -6.629 -9.219 -1.428 1.00 0.00 H +ATOM 585 HB3 LYS A 36 -5.942 -7.783 -2.169 1.00 0.00 H +ATOM 586 HG2 LYS A 36 -4.693 -8.503 0.420 1.00 0.00 H +ATOM 587 HG3 LYS A 36 -4.484 -9.707 -0.840 1.00 0.00 H +ATOM 588 HD2 LYS A 36 -3.967 -6.772 -1.371 1.00 0.00 H +ATOM 589 HD3 LYS A 36 -2.719 -7.818 -0.731 1.00 0.00 H +ATOM 590 HE2 LYS A 36 -2.417 -8.913 -2.702 1.00 0.00 H +ATOM 591 HE3 LYS A 36 -4.141 -8.974 -3.038 1.00 0.00 H +ATOM 592 HZ1 LYS A 36 -2.547 -6.492 -3.294 1.00 0.00 H +ATOM 593 HZ2 LYS A 36 -2.774 -7.579 -4.580 1.00 0.00 H +ATOM 594 HZ3 LYS A 36 -4.111 -6.796 -3.885 1.00 0.00 H +ATOM 595 N ASP A 37 -7.036 -9.009 1.546 1.00 1.00 N +ATOM 596 CA ASP A 37 -7.787 -9.895 2.475 1.00 1.00 C +ATOM 597 C ASP A 37 -8.765 -9.087 3.320 1.00 1.00 C +ATOM 598 O ASP A 37 -9.880 -9.504 3.560 1.00 1.00 O +ATOM 599 CB ASP A 37 -6.785 -10.581 3.410 1.00 1.00 C +ATOM 600 CG ASP A 37 -7.512 -11.658 4.215 1.00 1.00 C +ATOM 601 OD1 ASP A 37 -8.368 -11.267 4.993 1.00 1.00 O +ATOM 602 OD2 ASP A 37 -7.173 -12.812 4.007 1.00 1.00 O +ATOM 603 H ASP A 37 -6.054 -8.952 1.593 1.00 0.00 H +ATOM 604 HA ASP A 37 -8.342 -10.630 1.896 1.00 0.00 H +ATOM 605 HB2 ASP A 37 -5.996 -11.037 2.830 1.00 0.00 H +ATOM 606 HB3 ASP A 37 -6.359 -9.855 4.087 1.00 0.00 H +ATOM 607 N ASP A 38 -8.319 -7.945 3.748 1.00 1.00 N +ATOM 608 CA ASP A 38 -9.182 -7.070 4.582 1.00 1.00 C +ATOM 609 C ASP A 38 -8.991 -5.596 4.172 1.00 1.00 C +ATOM 610 O ASP A 38 -8.202 -4.890 4.767 1.00 1.00 O +ATOM 611 CB ASP A 38 -8.743 -7.233 6.049 1.00 1.00 C +ATOM 612 CG ASP A 38 -9.681 -8.221 6.748 1.00 1.00 C +ATOM 613 OD1 ASP A 38 -9.986 -9.221 6.116 1.00 1.00 O +ATOM 614 OD2 ASP A 38 -10.039 -7.919 7.876 1.00 1.00 O +ATOM 615 H ASP A 38 -7.416 -7.660 3.515 1.00 0.00 H +ATOM 616 HA ASP A 38 -10.218 -7.363 4.461 1.00 0.00 H +ATOM 617 HB2 ASP A 38 -7.731 -7.610 6.090 1.00 0.00 H +ATOM 618 HB3 ASP A 38 -8.790 -6.280 6.555 1.00 0.00 H +ATOM 619 N PRO A 39 -9.697 -5.169 3.131 1.00 1.00 N +ATOM 620 CA PRO A 39 -9.596 -3.784 2.647 1.00 1.00 C +ATOM 621 C PRO A 39 -10.219 -2.777 3.632 1.00 1.00 C +ATOM 622 O PRO A 39 -10.903 -1.854 3.241 1.00 1.00 O +ATOM 623 CB PRO A 39 -10.374 -3.785 1.304 1.00 1.00 C +ATOM 624 CG PRO A 39 -10.958 -5.213 1.105 1.00 1.00 C +ATOM 625 CD PRO A 39 -10.594 -6.036 2.347 1.00 1.00 C +ATOM 626 HA PRO A 39 -8.553 -3.533 2.487 1.00 0.00 H +ATOM 627 HB2 PRO A 39 -11.175 -3.066 1.330 1.00 0.00 H +ATOM 628 HB3 PRO A 39 -9.703 -3.548 0.493 1.00 0.00 H +ATOM 629 HG2 PRO A 39 -12.033 -5.161 0.999 1.00 0.00 H +ATOM 630 HG3 PRO A 39 -10.530 -5.668 0.224 1.00 0.00 H +ATOM 631 HD2 PRO A 39 -11.485 -6.261 2.915 1.00 0.00 H +ATOM 632 HD3 PRO A 39 -10.085 -6.946 2.068 1.00 0.00 H +ATOM 633 N SER A 40 -9.969 -2.975 4.895 1.00 1.00 N +ATOM 634 CA SER A 40 -10.532 -2.044 5.900 1.00 1.00 C +ATOM 635 C SER A 40 -9.559 -0.900 6.182 1.00 1.00 C +ATOM 636 O SER A 40 -9.885 0.256 5.990 1.00 1.00 O +ATOM 637 CB SER A 40 -10.769 -2.822 7.200 1.00 1.00 C +ATOM 638 OG SER A 40 -9.465 -3.175 7.634 1.00 1.00 O +ATOM 639 H SER A 40 -9.420 -3.727 5.177 1.00 0.00 H +ATOM 640 HA SER A 40 -11.464 -1.631 5.521 1.00 0.00 H +ATOM 641 HB2 SER A 40 -11.251 -2.199 7.938 1.00 0.00 H +ATOM 642 HB3 SER A 40 -11.354 -3.710 7.013 1.00 0.00 H +ATOM 643 HG SER A 40 -9.120 -2.451 8.161 1.00 0.00 H +ATOM 644 N GLN A 41 -8.377 -1.254 6.628 1.00 1.00 N +ATOM 645 CA GLN A 41 -7.350 -0.217 6.936 1.00 1.00 C +ATOM 646 C GLN A 41 -6.222 -0.235 5.900 1.00 1.00 C +ATOM 647 O GLN A 41 -5.097 0.138 6.187 1.00 1.00 O +ATOM 648 CB GLN A 41 -6.765 -0.535 8.319 1.00 1.00 C +ATOM 649 CG GLN A 41 -7.858 -0.373 9.376 1.00 1.00 C +ATOM 650 CD GLN A 41 -7.809 -1.554 10.348 1.00 1.00 C +ATOM 651 OE1 GLN A 41 -8.509 -2.534 10.186 1.00 1.00 O +ATOM 652 NE2 GLN A 41 -6.996 -1.503 11.368 1.00 1.00 N +ATOM 653 H GLN A 41 -8.168 -2.202 6.760 1.00 0.00 H +ATOM 654 HA GLN A 41 -7.818 0.764 6.931 1.00 0.00 H +ATOM 655 HB2 GLN A 41 -6.394 -1.549 8.333 1.00 0.00 H +ATOM 656 HB3 GLN A 41 -5.959 0.137 8.534 1.00 0.00 H +ATOM 657 HG2 GLN A 41 -7.702 0.546 9.923 1.00 0.00 H +ATOM 658 HG3 GLN A 41 -8.827 -0.346 8.897 1.00 0.00 H +ATOM 659 HE21 GLN A 41 -6.428 -0.714 11.504 1.00 0.00 H +ATOM 660 HE22 GLN A 41 -6.954 -2.252 11.999 1.00 0.00 H +ATOM 661 N SER A 42 -6.550 -0.667 4.715 1.00 1.00 N +ATOM 662 CA SER A 42 -5.527 -0.723 3.637 1.00 1.00 C +ATOM 663 C SER A 42 -4.725 0.569 3.556 1.00 1.00 C +ATOM 664 O SER A 42 -3.538 0.560 3.294 1.00 1.00 O +ATOM 665 CB SER A 42 -6.253 -0.883 2.318 1.00 1.00 C +ATOM 666 OG SER A 42 -7.014 0.308 2.212 1.00 1.00 O +ATOM 667 H SER A 42 -7.469 -0.955 4.533 1.00 0.00 H +ATOM 668 HA SER A 42 -4.862 -1.561 3.812 1.00 0.00 H +ATOM 669 HB2 SER A 42 -5.556 -0.942 1.517 1.00 0.00 H +ATOM 670 HB3 SER A 42 -6.892 -1.752 2.330 1.00 0.00 H +ATOM 671 HG SER A 42 -7.279 0.410 1.297 1.00 0.00 H +ATOM 672 N ALA A 43 -5.401 1.659 3.762 1.00 1.00 N +ATOM 673 CA ALA A 43 -4.719 2.974 3.703 1.00 1.00 C +ATOM 674 C ALA A 43 -3.609 3.076 4.744 1.00 1.00 C +ATOM 675 O ALA A 43 -2.473 3.406 4.433 1.00 1.00 O +ATOM 676 CB ALA A 43 -5.771 4.047 4.002 1.00 1.00 C +ATOM 677 H ALA A 43 -6.360 1.611 3.957 1.00 0.00 H +ATOM 678 HA ALA A 43 -4.296 3.113 2.712 1.00 0.00 H +ATOM 679 HB1 ALA A 43 -6.763 3.616 3.914 1.00 0.00 H +ATOM 680 HB2 ALA A 43 -5.635 4.420 5.003 1.00 0.00 H +ATOM 681 HB3 ALA A 43 -5.671 4.857 3.301 1.00 0.00 H +ATOM 682 N ASN A 44 -3.955 2.788 5.958 1.00 1.00 N +ATOM 683 CA ASN A 44 -2.954 2.862 7.042 1.00 1.00 C +ATOM 684 C ASN A 44 -1.696 2.052 6.717 1.00 1.00 C +ATOM 685 O ASN A 44 -0.592 2.543 6.872 1.00 1.00 O +ATOM 686 CB ASN A 44 -3.601 2.311 8.310 1.00 1.00 C +ATOM 687 CG ASN A 44 -2.527 2.086 9.375 1.00 1.00 C +ATOM 688 OD1 ASN A 44 -1.435 2.611 9.290 1.00 1.00 O +ATOM 689 ND2 ASN A 44 -2.796 1.314 10.393 1.00 1.00 N +ATOM 690 H ASN A 44 -4.876 2.519 6.156 1.00 0.00 H +ATOM 691 HA ASN A 44 -2.672 3.901 7.181 1.00 0.00 H +ATOM 692 HB2 ASN A 44 -4.333 3.016 8.681 1.00 0.00 H +ATOM 693 HB3 ASN A 44 -4.085 1.378 8.090 1.00 0.00 H +ATOM 694 HD21 ASN A 44 -3.675 0.888 10.465 1.00 0.00 H +ATOM 695 HD22 ASN A 44 -2.118 1.161 11.084 1.00 0.00 H +ATOM 696 N LEU A 45 -1.863 0.829 6.268 1.00 1.00 N +ATOM 697 CA LEU A 45 -0.654 0.038 5.955 1.00 1.00 C +ATOM 698 C LEU A 45 0.180 0.801 4.961 1.00 1.00 C +ATOM 699 O LEU A 45 1.387 0.876 5.074 1.00 1.00 O +ATOM 700 CB LEU A 45 -1.033 -1.298 5.305 1.00 1.00 C +ATOM 701 CG LEU A 45 -2.489 -1.635 5.533 1.00 1.00 C +ATOM 702 CD1 LEU A 45 -2.767 -3.010 4.938 1.00 1.00 C +ATOM 703 CD2 LEU A 45 -2.790 -1.683 7.029 1.00 1.00 C +ATOM 704 H LEU A 45 -2.756 0.457 6.128 1.00 0.00 H +ATOM 705 HA LEU A 45 -0.071 -0.114 6.862 1.00 0.00 H +ATOM 706 HB2 LEU A 45 -0.855 -1.235 4.252 1.00 0.00 H +ATOM 707 HB3 LEU A 45 -0.422 -2.078 5.727 1.00 0.00 H +ATOM 708 HG LEU A 45 -3.096 -0.907 5.048 1.00 0.00 H +ATOM 709 HD11 LEU A 45 -2.494 -3.023 3.891 1.00 0.00 H +ATOM 710 HD12 LEU A 45 -2.186 -3.748 5.464 1.00 0.00 H +ATOM 711 HD13 LEU A 45 -3.816 -3.246 5.036 1.00 0.00 H +ATOM 712 HD21 LEU A 45 -1.872 -1.818 7.578 1.00 0.00 H +ATOM 713 HD22 LEU A 45 -3.262 -0.768 7.340 1.00 0.00 H +ATOM 714 HD23 LEU A 45 -3.453 -2.512 7.237 1.00 0.00 H +ATOM 715 N LEU A 46 -0.487 1.364 3.992 1.00 1.00 N +ATOM 716 CA LEU A 46 0.240 2.128 2.973 1.00 1.00 C +ATOM 717 C LEU A 46 1.217 3.073 3.646 1.00 1.00 C +ATOM 718 O LEU A 46 2.347 3.173 3.238 1.00 1.00 O +ATOM 719 CB LEU A 46 -0.817 2.868 2.065 1.00 1.00 C +ATOM 720 CG LEU A 46 -0.773 4.415 2.184 1.00 1.00 C +ATOM 721 CD1 LEU A 46 0.345 4.973 1.291 1.00 1.00 C +ATOM 722 CD2 LEU A 46 -2.108 4.976 1.688 1.00 1.00 C +ATOM 723 H LEU A 46 -1.464 1.278 3.945 1.00 0.00 H +ATOM 724 HA LEU A 46 0.818 1.425 2.384 1.00 0.00 H +ATOM 725 HB2 LEU A 46 -0.638 2.597 1.035 1.00 0.00 H +ATOM 726 HB3 LEU A 46 -1.804 2.526 2.338 1.00 0.00 H +ATOM 727 HG LEU A 46 -0.631 4.724 3.197 1.00 0.00 H +ATOM 728 HD11 LEU A 46 1.286 4.522 1.546 1.00 0.00 H +ATOM 729 HD12 LEU A 46 0.123 4.760 0.259 1.00 0.00 H +ATOM 730 HD13 LEU A 46 0.416 6.040 1.423 1.00 0.00 H +ATOM 731 HD21 LEU A 46 -2.567 4.280 1.002 1.00 0.00 H +ATOM 732 HD22 LEU A 46 -2.770 5.136 2.528 1.00 0.00 H +ATOM 733 HD23 LEU A 46 -1.942 5.915 1.182 1.00 0.00 H +ATOM 734 N ALA A 47 0.785 3.722 4.683 1.00 1.00 N +ATOM 735 CA ALA A 47 1.709 4.648 5.372 1.00 1.00 C +ATOM 736 C ALA A 47 2.925 3.878 5.875 1.00 1.00 C +ATOM 737 O ALA A 47 4.057 4.316 5.734 1.00 1.00 O +ATOM 738 CB ALA A 47 0.973 5.268 6.570 1.00 1.00 C +ATOM 739 H ALA A 47 -0.145 3.609 4.996 1.00 0.00 H +ATOM 740 HA ALA A 47 2.035 5.416 4.671 1.00 0.00 H +ATOM 741 HB1 ALA A 47 -0.084 5.058 6.496 1.00 0.00 H +ATOM 742 HB2 ALA A 47 1.355 4.848 7.490 1.00 0.00 H +ATOM 743 HB3 ALA A 47 1.124 6.338 6.578 1.00 0.00 H +ATOM 744 N GLU A 48 2.665 2.727 6.432 1.00 1.00 N +ATOM 745 CA GLU A 48 3.775 1.896 6.960 1.00 1.00 C +ATOM 746 C GLU A 48 4.750 1.493 5.855 1.00 1.00 C +ATOM 747 O GLU A 48 5.926 1.324 6.104 1.00 1.00 O +ATOM 748 CB GLU A 48 3.171 0.620 7.573 1.00 1.00 C +ATOM 749 CG GLU A 48 3.867 0.314 8.903 1.00 1.00 C +ATOM 750 CD GLU A 48 3.258 1.185 10.005 1.00 1.00 C +ATOM 751 OE1 GLU A 48 3.294 2.392 9.825 1.00 1.00 O +ATOM 752 OE2 GLU A 48 2.791 0.595 10.965 1.00 1.00 O +ATOM 753 H GLU A 48 1.734 2.413 6.503 1.00 0.00 H +ATOM 754 HA GLU A 48 4.313 2.469 7.709 1.00 0.00 H +ATOM 755 HB2 GLU A 48 2.114 0.767 7.743 1.00 0.00 H +ATOM 756 HB3 GLU A 48 3.307 -0.208 6.894 1.00 0.00 H +ATOM 757 HG2 GLU A 48 3.729 -0.726 9.155 1.00 0.00 H +ATOM 758 HG3 GLU A 48 4.925 0.524 8.824 1.00 0.00 H +ATOM 759 N ALA A 49 4.252 1.344 4.654 1.00 1.00 N +ATOM 760 CA ALA A 49 5.165 0.952 3.545 1.00 1.00 C +ATOM 761 C ALA A 49 6.091 2.081 3.170 1.00 1.00 C +ATOM 762 O ALA A 49 7.290 1.976 3.335 1.00 1.00 O +ATOM 763 CB ALA A 49 4.348 0.602 2.304 1.00 1.00 C +ATOM 764 H ALA A 49 3.297 1.489 4.487 1.00 0.00 H +ATOM 765 HA ALA A 49 5.759 0.104 3.866 1.00 0.00 H +ATOM 766 HB1 ALA A 49 3.614 -0.142 2.547 1.00 0.00 H +ATOM 767 HB2 ALA A 49 3.856 1.483 1.939 1.00 0.00 H +ATOM 768 HB3 ALA A 49 5.008 0.223 1.533 1.00 0.00 H +ATOM 769 N LYS A 50 5.517 3.145 2.648 1.00 1.00 N +ATOM 770 CA LYS A 50 6.358 4.302 2.250 1.00 1.00 C +ATOM 771 C LYS A 50 7.417 4.533 3.311 1.00 1.00 C +ATOM 772 O LYS A 50 8.499 5.012 3.024 1.00 1.00 O +ATOM 773 CB LYS A 50 5.484 5.581 2.101 1.00 1.00 C +ATOM 774 CG LYS A 50 4.140 5.258 1.397 1.00 1.00 C +ATOM 775 CD LYS A 50 4.372 4.882 -0.081 1.00 1.00 C +ATOM 776 CE LYS A 50 3.722 3.512 -0.390 1.00 1.00 C +ATOM 777 NZ LYS A 50 3.610 3.319 -1.863 1.00 1.00 N +ATOM 778 H LYS A 50 4.549 3.168 2.529 1.00 0.00 H +ATOM 779 HA LYS A 50 6.861 4.060 1.317 1.00 0.00 H +ATOM 780 HB2 LYS A 50 5.286 5.994 3.079 1.00 0.00 H +ATOM 781 HB3 LYS A 50 6.023 6.315 1.519 1.00 0.00 H +ATOM 782 HG2 LYS A 50 3.657 4.459 1.899 1.00 0.00 H +ATOM 783 HG3 LYS A 50 3.500 6.128 1.443 1.00 0.00 H +ATOM 784 HD2 LYS A 50 3.931 5.636 -0.717 1.00 0.00 H +ATOM 785 HD3 LYS A 50 5.427 4.832 -0.283 1.00 0.00 H +ATOM 786 HE2 LYS A 50 4.329 2.720 0.023 1.00 0.00 H +ATOM 787 HE3 LYS A 50 2.729 3.458 0.044 1.00 0.00 H +ATOM 788 HZ1 LYS A 50 3.845 4.209 -2.348 1.00 0.00 H +ATOM 789 HZ2 LYS A 50 4.269 2.574 -2.167 1.00 0.00 H +ATOM 790 HZ3 LYS A 50 2.637 3.041 -2.102 1.00 0.00 H +ATOM 791 N LYS A 51 7.087 4.186 4.529 1.00 1.00 N +ATOM 792 CA LYS A 51 8.072 4.365 5.616 1.00 1.00 C +ATOM 793 C LYS A 51 9.168 3.312 5.476 1.00 1.00 C +ATOM 794 O LYS A 51 10.345 3.620 5.536 1.00 1.00 O +ATOM 795 CB LYS A 51 7.363 4.173 6.965 1.00 1.00 C +ATOM 796 CG LYS A 51 7.935 5.170 7.974 1.00 1.00 C +ATOM 797 CD LYS A 51 7.333 4.893 9.356 1.00 1.00 C +ATOM 798 CE LYS A 51 5.816 5.101 9.307 1.00 1.00 C +ATOM 799 NZ LYS A 51 5.307 5.500 10.647 1.00 1.00 N +ATOM 800 H LYS A 51 6.187 3.832 4.722 1.00 0.00 H +ATOM 801 HA LYS A 51 8.515 5.356 5.539 1.00 0.00 H +ATOM 802 HB2 LYS A 51 6.303 4.342 6.845 1.00 0.00 H +ATOM 803 HB3 LYS A 51 7.524 3.166 7.319 1.00 0.00 H +ATOM 804 HG2 LYS A 51 9.009 5.061 8.019 1.00 0.00 H +ATOM 805 HG3 LYS A 51 7.696 6.177 7.666 1.00 0.00 H +ATOM 806 HD2 LYS A 51 7.548 3.874 9.647 1.00 0.00 H +ATOM 807 HD3 LYS A 51 7.767 5.565 10.080 1.00 0.00 H +ATOM 808 HE2 LYS A 51 5.578 5.877 8.594 1.00 0.00 H +ATOM 809 HE3 LYS A 51 5.334 4.183 9.005 1.00 0.00 H +ATOM 810 HZ1 LYS A 51 6.103 5.804 11.245 1.00 0.00 H +ATOM 811 HZ2 LYS A 51 4.633 6.286 10.542 1.00 0.00 H +ATOM 812 HZ3 LYS A 51 4.830 4.690 11.092 1.00 0.00 H +ATOM 813 N LEU A 52 8.757 2.078 5.282 1.00 1.00 N +ATOM 814 CA LEU A 52 9.756 0.995 5.128 1.00 1.00 C +ATOM 815 C LEU A 52 10.587 1.251 3.867 1.00 1.00 C +ATOM 816 O LEU A 52 11.704 0.786 3.751 1.00 1.00 O +ATOM 817 CB LEU A 52 8.992 -0.388 5.059 1.00 1.00 C +ATOM 818 CG LEU A 52 9.424 -1.250 3.823 1.00 1.00 C +ATOM 819 CD1 LEU A 52 9.038 -2.722 4.044 1.00 1.00 C +ATOM 820 CD2 LEU A 52 8.712 -0.760 2.536 1.00 1.00 C +ATOM 821 H LEU A 52 7.798 1.876 5.241 1.00 0.00 H +ATOM 822 HA LEU A 52 10.424 1.022 5.991 1.00 0.00 H +ATOM 823 HB2 LEU A 52 9.204 -0.943 5.960 1.00 0.00 H +ATOM 824 HB3 LEU A 52 7.931 -0.203 5.023 1.00 0.00 H +ATOM 825 HG LEU A 52 10.488 -1.200 3.700 1.00 0.00 H +ATOM 826 HD11 LEU A 52 9.389 -3.059 5.005 1.00 0.00 H +ATOM 827 HD12 LEU A 52 7.974 -2.832 3.998 1.00 0.00 H +ATOM 828 HD13 LEU A 52 9.487 -3.333 3.270 1.00 0.00 H +ATOM 829 HD21 LEU A 52 7.779 -0.285 2.775 1.00 0.00 H +ATOM 830 HD22 LEU A 52 9.337 -0.063 2.014 1.00 0.00 H +ATOM 831 HD23 LEU A 52 8.517 -1.607 1.890 1.00 0.00 H +ATOM 832 N ASN A 53 10.032 2.005 2.953 1.00 1.00 N +ATOM 833 CA ASN A 53 10.771 2.299 1.706 1.00 1.00 C +ATOM 834 C ASN A 53 11.723 3.467 1.908 1.00 1.00 C +ATOM 835 O ASN A 53 12.920 3.308 1.818 1.00 1.00 O +ATOM 836 CB ASN A 53 9.755 2.676 0.627 1.00 1.00 C +ATOM 837 CG ASN A 53 10.457 2.734 -0.734 1.00 1.00 C +ATOM 838 OD1 ASN A 53 11.219 1.856 -1.087 1.00 1.00 O +ATOM 839 ND2 ASN A 53 10.236 3.750 -1.526 1.00 1.00 N +ATOM 840 H ASN A 53 9.132 2.368 3.086 1.00 0.00 H +ATOM 841 HA ASN A 53 11.343 1.419 1.411 1.00 0.00 H +ATOM 842 HB2 ASN A 53 8.968 1.938 0.594 1.00 0.00 H +ATOM 843 HB3 ASN A 53 9.329 3.639 0.854 1.00 0.00 H +ATOM 844 HD21 ASN A 53 9.628 4.468 -1.246 1.00 0.00 H +ATOM 845 HD22 ASN A 53 10.675 3.790 -2.410 1.00 0.00 H +ATOM 846 N ASP A 54 11.163 4.618 2.191 1.00 1.00 N +ATOM 847 CA ASP A 54 12.013 5.820 2.403 1.00 1.00 C +ATOM 848 C ASP A 54 13.271 5.474 3.186 1.00 1.00 C +ATOM 849 O ASP A 54 14.326 6.019 2.937 1.00 1.00 O +ATOM 850 CB ASP A 54 11.204 6.848 3.207 1.00 1.00 C +ATOM 851 CG ASP A 54 10.260 7.599 2.267 1.00 1.00 C +ATOM 852 OD1 ASP A 54 10.124 7.131 1.148 1.00 1.00 O +ATOM 853 OD2 ASP A 54 9.727 8.598 2.719 1.00 1.00 O +ATOM 854 H ASP A 54 10.191 4.684 2.268 1.00 0.00 H +ATOM 855 HA ASP A 54 12.299 6.225 1.435 1.00 0.00 H +ATOM 856 HB2 ASP A 54 10.625 6.343 3.967 1.00 0.00 H +ATOM 857 HB3 ASP A 54 11.873 7.552 3.677 1.00 0.00 H +ATOM 858 N ALA A 55 13.141 4.570 4.117 1.00 1.00 N +ATOM 859 CA ALA A 55 14.328 4.186 4.917 1.00 1.00 C +ATOM 860 C ALA A 55 15.280 3.314 4.105 1.00 1.00 C +ATOM 861 O ALA A 55 16.449 3.620 3.978 1.00 1.00 O +ATOM 862 CB ALA A 55 13.854 3.388 6.141 1.00 1.00 C +ATOM 863 H ALA A 55 12.265 4.152 4.291 1.00 0.00 H +ATOM 864 HA ALA A 55 14.852 5.088 5.225 1.00 0.00 H +ATOM 865 HB1 ALA A 55 12.776 3.385 6.179 1.00 0.00 H +ATOM 866 HB2 ALA A 55 14.211 2.370 6.071 1.00 0.00 H +ATOM 867 HB3 ALA A 55 14.243 3.840 7.041 1.00 0.00 H diff --git a/examples/unres/new/MULTCONF/cx/1bdd_eval.inp b/examples/unres/new/MULTCONF/cx/1bdd_eval.inp new file mode 100644 index 0000000..5df99a3 --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/1bdd_eval.inp @@ -0,0 +1,16 @@ +Protein A +SEED=-3059743 MULTCONF RESCALE_MODE=0 OVERLAP NOSEARCHSC PDBREF & +READ_CART +WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & +WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0 & +CUTOFF=7.00000 WCORR4=0.00000 +1bdd_cut.pdb +48 + D GLN GLN ASN ALA PHE TYR GLU ILE LEU HIS LEU PRO ASN LEU ASN GLU GLU GLN ARG + ASN GLY PHE ILE GLN SER LEU LYS ASP ASP PRO SER GLN SER ALA ASN LEU LEU ALA GLU + ALA LYS LYS LEU ASN ASP ALA D + 0 + 0 +md_MD000.cx diff --git a/examples/unres/new/MULTCONF/cx/1bdd_eval.intin b/examples/unres/new/MULTCONF/cx/1bdd_eval.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MULTCONF/cx/1bdd_eval.out_GB b/examples/unres/new/MULTCONF/cx/1bdd_eval.out_GB new file mode 100644 index 0000000..933663c --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/1bdd_eval.out_GB @@ -0,0 +1,694 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1bdd_eval.inp + Output file : 1bdd_eval.out_GB + + Sidechain potential file : + /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16- + 10-8k + SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm + Electrostatic potential file : + /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/czarek/UNRES/GIT/unres/PARAM/sccor_pdb_shelly.dat + Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm + Bending parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm + Rotamer parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm + Threading database : + /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 3.1 build 27 + compiled Fri Oct 5 13:10:24 2012 + compiled by czarek@piasek3 + OS name: Linux + OS release: 2.6.32-42-generic + OS version: #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012 + flags: + FC = ifort + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + CC = cc + CFLAGS = -DLINUX -DPGI -c + OPT = -O3 -ip -w + LIBS = -Lxdrf -lxdrf + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_si... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + ran_num 0.930227314089531 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 0 +Library routine used to diagonalize matrices. + +Energy-term weights (unscaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 SS_DEPTH -6.90133843152500 + HT 0.000000000000000E+000 +PDB data will be read from file 1bdd_cut.pdb + Nres: 47 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.037 1.374 0.684 -9.037 1.374 0.684 + 2 13 GLN -6.150 3.311 -0.830 -8.216 4.218 1.115 + 3 13 GLN -6.983 3.138 -4.533 -9.723 2.679 -5.065 + 4 14 ASN -4.096 5.075 -6.047 -3.933 6.803 -4.537 + 5 9 ALA -1.909 4.093 -3.114 -2.122 4.131 -2.380 + 6 3 PHE -2.476 0.381 -3.593 -3.527 -2.101 -4.773 + 7 8 TYR -1.446 0.335 -7.222 -4.423 0.048 -8.652 + 8 15 GLU 1.576 2.289 -5.964 2.947 3.831 -5.825 + 9 4 ILE 2.937 0.312 -2.977 1.368 0.298 -1.018 + 10 5 LEU 3.001 -2.554 -5.476 1.340 -3.917 -4.666 + 11 17 HIS 6.042 -1.069 -7.149 4.378 -0.733 -9.129 + 12 5 LEU 8.542 0.060 -4.457 7.366 1.162 -2.148 + 13 20 PRO 11.663 -1.319 -6.298 11.482 -0.037 -6.947 + 14 14 ASN 13.843 -1.100 -3.184 14.654 1.278 -3.318 + 15 5 LEU 12.220 -3.773 -0.899 11.439 -1.599 -0.070 + 16 14 ASN 11.123 -7.357 -1.260 12.109 -7.893 0.858 + 17 15 GLU 7.496 -8.222 -1.648 6.626 -8.024 -4.188 + 18 15 GLU 7.436 -10.775 1.140 8.246 -11.649 3.198 + 19 13 GLN 7.289 -8.009 3.731 8.509 -6.842 6.287 + 20 18 ARG 5.626 -5.483 1.468 5.802 -4.425 -2.402 + 21 14 ASN 3.088 -7.920 0.088 2.246 -10.148 -0.891 + 22 10 GLY 2.553 -8.389 3.799 2.553 -8.389 3.799 + 23 3 PHE 0.908 -5.040 4.525 3.059 -3.226 3.181 + 24 4 ILE -1.183 -5.190 1.445 0.232 -4.826 -0.514 + 25 13 GLN -1.794 -8.845 2.026 -0.582 -11.489 3.226 + 26 12 SER -4.146 -7.304 4.498 -4.162 -6.923 5.664 + 27 5 LEU -5.396 -4.722 1.969 -5.088 -3.248 -0.574 + 28 19 LYS -6.884 -7.417 -0.262 -4.632 -7.956 -1.645 + 29 16 ASP -7.787 -9.895 2.475 -7.525 -11.243 3.820 + 30 16 ASP -9.182 -7.070 4.582 -9.526 -7.933 6.274 + 31 20 PRO -9.596 -3.784 2.647 -10.380 -4.704 1.851 + 32 12 SER -10.532 -2.044 5.900 -10.255 -2.680 6.911 + 33 13 GLN -7.350 -0.217 6.936 -7.334 -1.210 10.005 + 34 12 SER -5.527 -0.723 3.637 -6.265 -0.433 2.722 + 35 9 ALA -4.719 2.974 3.703 -5.245 3.510 3.853 + 36 14 ASN -2.954 2.862 7.042 -2.729 1.890 9.423 + 37 5 LEU -0.654 0.038 5.955 -2.438 -2.064 5.937 + 38 5 LEU 0.240 2.128 2.973 -0.779 4.547 1.649 + 39 9 ALA 1.709 4.648 5.372 1.341 4.958 5.971 + 40 15 GLU 3.775 1.896 6.960 3.359 1.167 9.039 + 41 9 ALA 5.165 0.952 3.545 4.756 0.777 2.925 + 42 19 LYS 6.358 4.302 2.250 4.614 4.476 0.569 + 43 19 LYS 8.072 4.365 5.616 6.971 4.867 8.311 + 44 5 LEU 9.756 0.995 5.128 8.946 -1.391 3.595 + 45 14 ASN 10.771 2.299 1.706 10.392 3.082 -0.667 + 46 16 ASP 12.013 5.820 2.403 10.666 7.199 2.349 + 47 9 ALA 14.328 4.186 4.917 14.091 3.787 5.529 + 48 21 D 15.570 7.707 5.614 15.570 7.707 5.614 +nsup= 46 nstart_sup= 2 + ITEL + 1 21 0 + 2 13 1 + 3 13 1 + 4 14 1 + 5 9 1 + 6 3 1 + 7 8 1 + 8 15 1 + 9 4 1 + 10 5 1 + 11 17 1 + 12 5 2 + 13 20 1 + 14 14 1 + 15 5 1 + 16 14 1 + 17 15 1 + 18 15 1 + 19 13 1 + 20 18 1 + 21 14 1 + 22 10 1 + 23 3 1 + 24 4 1 + 25 13 1 + 26 12 1 + 27 5 1 + 28 19 1 + 29 16 1 + 30 16 2 + 31 20 1 + 32 12 1 + 33 13 1 + 34 12 1 + 35 9 1 + 36 14 1 + 37 5 1 + 38 5 1 + 39 9 1 + 40 15 1 + 41 9 1 + 42 19 1 + 43 19 1 + 44 5 1 + 45 14 1 + 46 16 1 + 47 9 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +GLN 2 -180.0 180.0 +GLN 3 -180.0 180.0 +ASN 4 -180.0 180.0 +ALA 5 -180.0 180.0 +PHE 6 -180.0 180.0 +TYR 7 -180.0 180.0 +GLU 8 -180.0 180.0 +ILE 9 -180.0 180.0 +LEU 10 -180.0 180.0 +HIS 11 -180.0 180.0 +LEU 12 -180.0 180.0 +PRO 13 -180.0 180.0 +ASN 14 -180.0 180.0 +LEU 15 -180.0 180.0 +ASN 16 -180.0 180.0 +GLU 17 -180.0 180.0 +GLU 18 -180.0 180.0 +GLN 19 -180.0 180.0 +ARG 20 -180.0 180.0 +ASN 21 -180.0 180.0 +GLY 22 -180.0 180.0 +PHE 23 -180.0 180.0 +ILE 24 -180.0 180.0 +GLN 25 -180.0 180.0 +SER 26 -180.0 180.0 +LEU 27 -180.0 180.0 +LYS 28 -180.0 180.0 +ASP 29 -180.0 180.0 +ASP 30 -180.0 180.0 +PRO 31 -180.0 180.0 +SER 32 -180.0 180.0 +GLN 33 -180.0 180.0 +SER 34 -180.0 180.0 +ALA 35 -180.0 180.0 +ASN 36 -180.0 180.0 +LEU 37 -180.0 180.0 +LEU 38 -180.0 180.0 +ALA 39 -180.0 180.0 +GLU 40 -180.0 180.0 +ALA 41 -180.0 180.0 +LYS 42 -180.0 180.0 +LYS 43 -180.0 180.0 +LEU 44 -180.0 180.0 +ASN 45 -180.0 180.0 +ASP 46 -180.0 180.0 +ALA 47 -180.0 180.0 +D 48 -180.0 180.0 +nsup= 46 + nsup= 46 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 47 + IZ_SC= 0 + Contact order: 0.319767441860465 + Shifting contacts: 2 2 + 1 ILE 9 ALA 5 + 2 LEU 10 PHE 6 + 3 LEU 12 ILE 9 + 4 LEU 15 LEU 12 + 5 ARG 20 LEU 10 + 6 ARG 20 LEU 12 + 7 ARG 20 GLU 17 + 8 PHE 23 ILE 9 + 9 ILE 24 PHE 6 + 10 ILE 24 ILE 9 + 11 ILE 24 LEU 10 + 12 ILE 24 ASN 21 + 13 GLN 25 ASN 21 + 14 GLN 25 GLY 22 + 15 LEU 27 PHE 6 + 16 LEU 27 ILE 24 + 17 LYS 28 ILE 24 + 18 ASP 30 SER 26 + 19 PRO 31 LEU 27 + 20 SER 34 GLN 2 + 21 SER 34 LEU 27 + 22 ALA 35 GLN 2 + 23 LEU 37 PHE 23 + 24 LEU 37 SER 26 + 25 LEU 37 SER 34 + 26 LEU 38 ALA 5 + 27 LEU 38 ILE 9 + 28 LEU 38 ALA 35 + 29 ALA 41 ILE 9 + 30 ALA 41 LEU 12 + 31 ALA 41 PHE 23 + 32 LYS 42 ILE 9 + 33 LYS 42 LEU 12 + 34 LYS 42 LEU 38 + 35 LYS 43 GLU 40 + 36 LEU 44 LEU 12 + 37 LEU 44 LEU 15 + 38 LEU 44 GLN 19 + 39 LEU 44 PHE 23 + 40 LEU 44 ALA 41 + 41 ASN 45 LEU 12 + 42 ASN 45 ASN 14 + 43 ASN 45 LEU 15 +intinname +md_MD000.cx + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +GLN 2 3.800 0.000 0.000 2.240 83.877 137.285 +GLN 3 3.800 101.476 0.000 2.240 155.120 -121.707 +ASN 4 3.800 101.476 -180.000 1.684 82.734 -67.773 +ALA 5 3.800 89.885 27.538 0.743 120.783 -69.451 +PHE 6 3.800 94.000 55.552 2.299 118.022 -19.522 +TYR 7 3.800 95.324 53.524 2.484 135.940 -141.564 +GLU 8 3.800 83.843 48.717 2.254 148.452 -4.024 +ILE 9 3.800 105.923 49.796 1.776 127.418 -97.070 +LEU 10 3.800 83.256 54.279 1.939 146.604 169.792 +HIS 11 3.800 90.477 74.743 2.113 132.470 -149.462 +LEU 12 3.800 109.216 44.506 1.939 161.587 -163.766 +PRO 13 3.800 94.965 137.220 1.345 97.711 -114.212 +ASN 14 3.800 92.986 -164.275 1.684 143.427 -132.439 +LEU 15 3.800 101.706 66.969 1.939 132.566 -140.953 +ASN 16 3.800 136.255 48.739 1.684 116.830 -106.071 +GLU 17 3.800 120.757 -103.050 2.254 147.419 -115.812 +GLU 18 3.800 95.442 -128.124 2.254 113.970 -23.641 +GLN 19 3.800 90.683 78.256 2.240 158.672 -40.055 +ARG 20 3.800 95.479 26.917 3.020 115.434 -48.146 +ASN 21 3.800 94.773 44.989 1.684 137.596 -36.070 +GLY 22 3.800 79.427 52.688 0.000 0.000 0.000 +PHE 23 3.800 98.019 70.706 2.299 97.742 -86.908 +ILE 24 3.800 92.838 42.055 1.776 119.493 -91.487 +GLN 25 3.800 90.149 40.581 2.240 138.086 -55.534 +SER 26 3.800 78.670 77.674 1.150 148.569 -62.492 +LEU 27 3.800 92.671 44.556 1.939 123.258 -35.348 +LYS 28 3.800 92.143 64.160 2.541 114.825 -103.608 +ASP 29 3.800 97.618 31.595 1.709 141.936 -31.396 +ASP 30 3.800 90.104 44.188 1.709 159.160 170.142 +PRO 31 3.800 113.440 12.176 1.345 107.106 -128.507 +SER 32 3.800 89.257 -173.525 1.150 101.671 -68.133 +GLN 33 3.800 104.245 101.098 2.240 131.979 -127.193 +SER 34 3.800 95.773 11.523 1.150 99.585 -71.961 +ALA 35 3.800 87.549 131.241 0.743 121.678 -72.755 +ASN 36 3.800 94.944 57.485 1.684 125.435 -37.673 +LEU 37 3.800 92.979 52.475 1.939 121.332 -109.635 +LEU 38 3.800 87.569 52.620 1.939 114.841 -46.690 +ALA 39 3.800 87.678 63.607 0.743 124.598 -72.408 +GLU 40 3.800 89.638 52.500 2.254 161.981 -132.404 +ALA 41 3.800 90.185 53.602 0.743 122.815 -67.567 +LYS 42 3.800 101.689 51.099 2.541 132.089 -153.524 +LYS 43 3.800 81.541 51.111 2.541 142.418 -76.175 +LEU 44 3.800 94.122 53.199 1.939 111.893 -51.952 +ASN 45 3.800 85.967 47.640 1.684 133.332 -31.438 +ASP 46 3.800 103.898 45.050 1.709 143.683 -113.815 +ALA 47 3.800 85.512 54.380 0.743 132.951 82.596 +D 48 3.800 85.512 -180.000 0.000 0.000 0.000 +Energy minimization of multiple conformations calculation. + +******************************************************************************** + + +Conformation # 1 + +Virtual-chain energies: + +EVDW= -3.253208E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 2.900810E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -2.191232E+01 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -4.008024E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.184913E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -4.252223E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 2.264276E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 1.581575E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -2.426477E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.197555E+01 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 3.253962E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 1.013208E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 1.754744E+01 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 5.591859E+01 (total) +RMS deviation from the reference structure: 34.215 + % of native contacts: 0.000 + % of nonnative contacts: 100.000 + contact order: 0.062 + +Conformation # 2 + +Virtual-chain energies: + +EVDW= -3.481515E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 3.907319E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -3.680870E+01 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -4.807180E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.803081E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -4.480402E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 2.605071E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 1.874298E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -7.137877E-01 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -2.022075E+01 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 3.171149E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 1.259869E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 1.608069E+01 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 6.813580E+01 (total) +RMS deviation from the reference structure: 32.388 + % of native contacts: 2.326 + % of nonnative contacts: 66.667 + contact order: 0.062 + +Conformation # 3 + +Virtual-chain energies: + +EVDW= -3.725585E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 4.664504E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -6.942854E+01 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -4.350303E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.719945E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -4.447392E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 2.263989E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 1.955516E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -3.015047E-01 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -4.212351E+01 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 1.823118E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 2.069594E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 8.523562E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 4.356167E+01 (total) +RMS deviation from the reference structure: 31.083 + % of native contacts: 6.977 + % of nonnative contacts: 66.667 + contact order: 0.074 + +Conformation # 4 + +Virtual-chain energies: + +EVDW= -4.318520E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 6.341665E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -9.735016E+01 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -5.162878E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.111781E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -4.973018E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 2.095055E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 2.113701E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 3.239435E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -6.062727E+01 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 1.996398E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 2.066576E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 6.702662E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 2.494041E+01 (total) +RMS deviation from the reference structure: 29.913 + % of native contacts: 6.977 + % of nonnative contacts: 70.000 + contact order: 0.075 + +Conformation # 5 + +Virtual-chain energies: + +EVDW= -4.042124E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 7.174810E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -1.251031E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -6.888276E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.783351E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -5.118840E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 2.596542E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.028344E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -7.718723E-02 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -9.191072E+01 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 1.113984E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 3.079616E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 2.783046E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 3.666005E+01 (total) +RMS deviation from the reference structure: 28.263 + % of native contacts: 6.977 + % of nonnative contacts: 72.727 + contact order: 0.085 + +Conformation # 6 + +Virtual-chain energies: + +EVDW= -4.734951E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 7.822068E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -1.484954E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -4.907379E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.394986E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -5.030192E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 2.388861E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.513130E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 3.642654E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.005814E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 3.373310E+00 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 3.391546E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -2.179298E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 2.726966E+01 (total) +RMS deviation from the reference structure: 25.819 + % of native contacts: 4.651 + % of nonnative contacts: 84.615 + contact order: 0.083 + +Conformation # 7 + +Virtual-chain energies: + +EVDW= -4.368868E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 9.426931E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -1.687458E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -4.399521E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.436284E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -4.668550E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 2.349882E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.376076E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 1.840087E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.177204E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 5.928677E+00 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 3.421397E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -2.061792E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 3.041838E+01 (total) +RMS deviation from the reference structure: 25.241 + % of native contacts: 9.302 + % of nonnative contacts: 73.333 + contact order: 0.078 + +Conformation # 8 + +Virtual-chain energies: + +EVDW= -4.426654E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 8.108160E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -1.431627E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -5.979472E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.730722E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -4.686778E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 1.710069E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.396003E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 6.740311E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -9.679002E+01 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -1.223358E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 3.205186E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -2.054576E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 2.838204E+01 (total) +RMS deviation from the reference structure: 24.310 + % of native contacts: 9.302 + % of nonnative contacts: 80.000 + contact order: 0.079 + +Conformation # 9 + +Virtual-chain energies: + +EVDW= -4.933891E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 9.640769E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -1.692719E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -6.911860E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.873835E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -4.192264E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 2.154436E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.295169E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 2.593444E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.203727E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 4.115043E+00 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 3.595787E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 2.609833E-01 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 2.867451E+01 (total) +RMS deviation from the reference structure: 22.054 + % of native contacts: 6.977 + % of nonnative contacts: 86.957 + contact order: 0.088 + +Conformation # 10 + +Virtual-chain energies: + +EVDW= -5.552595E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 1.081618E+02 WEIGHT= 1.233150D+00 (SC-p) +EES= -2.138562E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -7.179714E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.689643E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -4.894548E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 1.918976E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.691038E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 4.442311E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.504083E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -4.376016E+00 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 4.440375E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -9.758673E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -3.984037E+00 (total) +RMS deviation from the reference structure: 18.458 + % of native contacts: 9.302 + % of nonnative contacts: 82.609 + contact order: 0.084 + + +***** Computation time: 0 hours 0 minutes 0 seconds ***** diff --git a/examples/unres/new/MULTCONF/cx/1bdd_eval.out_GB000 b/examples/unres/new/MULTCONF/cx/1bdd_eval.out_GB000 new file mode 100644 index 0000000..175f1eb --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/1bdd_eval.out_GB000 @@ -0,0 +1,704 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1bdd_eval.inp + Output file : 1bdd_eval.out_GB000 + + Sidechain potential file : + /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16- + 10-8k + SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm + Electrostatic potential file : + /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/czarek/UNRES/GIT/unres/PARAM/sccor_pdb_shelly.dat + Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm + Bending parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm + Rotamer parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm + Threading database : + /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 3.1 build 28 + compiled Fri Oct 5 14:23:25 2012 + compiled by czarek@piasek3 + OS name: Linux + OS release: 2.6.32-42-generic + OS version: #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -O3 -ip -w + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed(4)= 0 0 -46 + -45086 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 0 +Library routine used to diagonalize matrices. + +Energy-term weights (unscaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 SS_DEPTH -6.90133843152500 + HT 0.000000000000000E+000 +PDB data will be read from file 1bdd_cut.pdb + Nres: 47 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.037 1.374 0.684 -9.037 1.374 0.684 + 2 13 GLN -6.150 3.311 -0.830 -8.216 4.218 1.115 + 3 13 GLN -6.983 3.138 -4.533 -9.723 2.679 -5.065 + 4 14 ASN -4.096 5.075 -6.047 -3.933 6.803 -4.537 + 5 9 ALA -1.909 4.093 -3.114 -2.122 4.131 -2.380 + 6 3 PHE -2.476 0.381 -3.593 -3.527 -2.101 -4.773 + 7 8 TYR -1.446 0.335 -7.222 -4.423 0.048 -8.652 + 8 15 GLU 1.576 2.289 -5.964 2.947 3.831 -5.825 + 9 4 ILE 2.937 0.312 -2.977 1.368 0.298 -1.018 + 10 5 LEU 3.001 -2.554 -5.476 1.340 -3.917 -4.666 + 11 17 HIS 6.042 -1.069 -7.149 4.378 -0.733 -9.129 + 12 5 LEU 8.542 0.060 -4.457 7.366 1.162 -2.148 + 13 20 PRO 11.663 -1.319 -6.298 11.482 -0.037 -6.947 + 14 14 ASN 13.843 -1.100 -3.184 14.654 1.278 -3.318 + 15 5 LEU 12.220 -3.773 -0.899 11.439 -1.599 -0.070 + 16 14 ASN 11.123 -7.357 -1.260 12.109 -7.893 0.858 + 17 15 GLU 7.496 -8.222 -1.648 6.626 -8.024 -4.188 + 18 15 GLU 7.436 -10.775 1.140 8.246 -11.649 3.198 + 19 13 GLN 7.289 -8.009 3.731 8.509 -6.842 6.287 + 20 18 ARG 5.626 -5.483 1.468 5.802 -4.425 -2.402 + 21 14 ASN 3.088 -7.920 0.088 2.246 -10.148 -0.891 + 22 10 GLY 2.553 -8.389 3.799 2.553 -8.389 3.799 + 23 3 PHE 0.908 -5.040 4.525 3.059 -3.226 3.181 + 24 4 ILE -1.183 -5.190 1.445 0.232 -4.826 -0.514 + 25 13 GLN -1.794 -8.845 2.026 -0.582 -11.489 3.226 + 26 12 SER -4.146 -7.304 4.498 -4.162 -6.923 5.664 + 27 5 LEU -5.396 -4.722 1.969 -5.088 -3.248 -0.574 + 28 19 LYS -6.884 -7.417 -0.262 -4.632 -7.956 -1.645 + 29 16 ASP -7.787 -9.895 2.475 -7.525 -11.243 3.820 + 30 16 ASP -9.182 -7.070 4.582 -9.526 -7.933 6.274 + 31 20 PRO -9.596 -3.784 2.647 -10.380 -4.704 1.851 + 32 12 SER -10.532 -2.044 5.900 -10.255 -2.680 6.911 + 33 13 GLN -7.350 -0.217 6.936 -7.334 -1.210 10.005 + 34 12 SER -5.527 -0.723 3.637 -6.265 -0.433 2.722 + 35 9 ALA -4.719 2.974 3.703 -5.245 3.510 3.853 + 36 14 ASN -2.954 2.862 7.042 -2.729 1.890 9.423 + 37 5 LEU -0.654 0.038 5.955 -2.438 -2.064 5.937 + 38 5 LEU 0.240 2.128 2.973 -0.779 4.547 1.649 + 39 9 ALA 1.709 4.648 5.372 1.341 4.958 5.971 + 40 15 GLU 3.775 1.896 6.960 3.359 1.167 9.039 + 41 9 ALA 5.165 0.952 3.545 4.756 0.777 2.925 + 42 19 LYS 6.358 4.302 2.250 4.614 4.476 0.569 + 43 19 LYS 8.072 4.365 5.616 6.971 4.867 8.311 + 44 5 LEU 9.756 0.995 5.128 8.946 -1.391 3.595 + 45 14 ASN 10.771 2.299 1.706 10.392 3.082 -0.667 + 46 16 ASP 12.013 5.820 2.403 10.666 7.199 2.349 + 47 9 ALA 14.328 4.186 4.917 14.091 3.787 5.529 + 48 21 D 15.570 7.707 5.614 15.570 7.707 5.614 +nsup= 46 nstart_sup= 2 + ITEL + 1 21 0 + 2 13 1 + 3 13 1 + 4 14 1 + 5 9 1 + 6 3 1 + 7 8 1 + 8 15 1 + 9 4 1 + 10 5 1 + 11 17 1 + 12 5 2 + 13 20 1 + 14 14 1 + 15 5 1 + 16 14 1 + 17 15 1 + 18 15 1 + 19 13 1 + 20 18 1 + 21 14 1 + 22 10 1 + 23 3 1 + 24 4 1 + 25 13 1 + 26 12 1 + 27 5 1 + 28 19 1 + 29 16 1 + 30 16 2 + 31 20 1 + 32 12 1 + 33 13 1 + 34 12 1 + 35 9 1 + 36 14 1 + 37 5 1 + 38 5 1 + 39 9 1 + 40 15 1 + 41 9 1 + 42 19 1 + 43 19 1 + 44 5 1 + 45 14 1 + 46 16 1 + 47 9 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +GLN 2 -180.0 180.0 +GLN 3 -180.0 180.0 +ASN 4 -180.0 180.0 +ALA 5 -180.0 180.0 +PHE 6 -180.0 180.0 +TYR 7 -180.0 180.0 +GLU 8 -180.0 180.0 +ILE 9 -180.0 180.0 +LEU 10 -180.0 180.0 +HIS 11 -180.0 180.0 +LEU 12 -180.0 180.0 +PRO 13 -180.0 180.0 +ASN 14 -180.0 180.0 +LEU 15 -180.0 180.0 +ASN 16 -180.0 180.0 +GLU 17 -180.0 180.0 +GLU 18 -180.0 180.0 +GLN 19 -180.0 180.0 +ARG 20 -180.0 180.0 +ASN 21 -180.0 180.0 +GLY 22 -180.0 180.0 +PHE 23 -180.0 180.0 +ILE 24 -180.0 180.0 +GLN 25 -180.0 180.0 +SER 26 -180.0 180.0 +LEU 27 -180.0 180.0 +LYS 28 -180.0 180.0 +ASP 29 -180.0 180.0 +ASP 30 -180.0 180.0 +PRO 31 -180.0 180.0 +SER 32 -180.0 180.0 +GLN 33 -180.0 180.0 +SER 34 -180.0 180.0 +ALA 35 -180.0 180.0 +ASN 36 -180.0 180.0 +LEU 37 -180.0 180.0 +LEU 38 -180.0 180.0 +ALA 39 -180.0 180.0 +GLU 40 -180.0 180.0 +ALA 41 -180.0 180.0 +LYS 42 -180.0 180.0 +LYS 43 -180.0 180.0 +LEU 44 -180.0 180.0 +ASN 45 -180.0 180.0 +ASP 46 -180.0 180.0 +ALA 47 -180.0 180.0 +D 48 -180.0 180.0 +nsup= 46 + nsup= 46 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 47 + IZ_SC= 0 + Contact order: 0.319767441860465 + Shifting contacts: 2 2 + 1 ILE 9 ALA 5 + 2 LEU 10 PHE 6 + 3 LEU 12 ILE 9 + 4 LEU 15 LEU 12 + 5 ARG 20 LEU 10 + 6 ARG 20 LEU 12 + 7 ARG 20 GLU 17 + 8 PHE 23 ILE 9 + 9 ILE 24 PHE 6 + 10 ILE 24 ILE 9 + 11 ILE 24 LEU 10 + 12 ILE 24 ASN 21 + 13 GLN 25 ASN 21 + 14 GLN 25 GLY 22 + 15 LEU 27 PHE 6 + 16 LEU 27 ILE 24 + 17 LYS 28 ILE 24 + 18 ASP 30 SER 26 + 19 PRO 31 LEU 27 + 20 SER 34 GLN 2 + 21 SER 34 LEU 27 + 22 ALA 35 GLN 2 + 23 LEU 37 PHE 23 + 24 LEU 37 SER 26 + 25 LEU 37 SER 34 + 26 LEU 38 ALA 5 + 27 LEU 38 ILE 9 + 28 LEU 38 ALA 35 + 29 ALA 41 ILE 9 + 30 ALA 41 LEU 12 + 31 ALA 41 PHE 23 + 32 LYS 42 ILE 9 + 33 LYS 42 LEU 12 + 34 LYS 42 LEU 38 + 35 LYS 43 GLU 40 + 36 LEU 44 LEU 12 + 37 LEU 44 LEU 15 + 38 LEU 44 GLN 19 + 39 LEU 44 PHE 23 + 40 LEU 44 ALA 41 + 41 ASN 45 LEU 12 + 42 ASN 45 ASN 14 + 43 ASN 45 LEU 15 +intinname +md_MD000.cx + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +GLN 2 3.800 0.000 0.000 2.240 83.877 137.285 +GLN 3 3.800 101.476 0.000 2.240 155.120 -121.707 +ASN 4 3.800 101.476 -180.000 1.684 82.734 -67.773 +ALA 5 3.800 89.885 27.538 0.743 120.783 -69.451 +PHE 6 3.800 94.000 55.552 2.299 118.022 -19.522 +TYR 7 3.800 95.324 53.524 2.484 135.940 -141.564 +GLU 8 3.800 83.843 48.717 2.254 148.452 -4.024 +ILE 9 3.800 105.923 49.796 1.776 127.418 -97.070 +LEU 10 3.800 83.256 54.279 1.939 146.604 169.792 +HIS 11 3.800 90.477 74.743 2.113 132.470 -149.462 +LEU 12 3.800 109.216 44.506 1.939 161.587 -163.766 +PRO 13 3.800 94.965 137.220 1.345 97.711 -114.212 +ASN 14 3.800 92.986 -164.275 1.684 143.427 -132.439 +LEU 15 3.800 101.706 66.969 1.939 132.566 -140.953 +ASN 16 3.800 136.255 48.739 1.684 116.830 -106.071 +GLU 17 3.800 120.757 -103.050 2.254 147.419 -115.812 +GLU 18 3.800 95.442 -128.124 2.254 113.970 -23.641 +GLN 19 3.800 90.683 78.256 2.240 158.672 -40.055 +ARG 20 3.800 95.479 26.917 3.020 115.434 -48.146 +ASN 21 3.800 94.773 44.989 1.684 137.596 -36.070 +GLY 22 3.800 79.427 52.688 0.000 0.000 0.000 +PHE 23 3.800 98.019 70.706 2.299 97.742 -86.908 +ILE 24 3.800 92.838 42.055 1.776 119.493 -91.487 +GLN 25 3.800 90.149 40.581 2.240 138.086 -55.534 +SER 26 3.800 78.670 77.674 1.150 148.569 -62.492 +LEU 27 3.800 92.671 44.556 1.939 123.258 -35.348 +LYS 28 3.800 92.143 64.160 2.541 114.825 -103.608 +ASP 29 3.800 97.618 31.595 1.709 141.936 -31.396 +ASP 30 3.800 90.104 44.188 1.709 159.160 170.142 +PRO 31 3.800 113.440 12.176 1.345 107.106 -128.507 +SER 32 3.800 89.257 -173.525 1.150 101.671 -68.133 +GLN 33 3.800 104.245 101.098 2.240 131.979 -127.193 +SER 34 3.800 95.773 11.523 1.150 99.585 -71.961 +ALA 35 3.800 87.549 131.241 0.743 121.678 -72.755 +ASN 36 3.800 94.944 57.485 1.684 125.435 -37.673 +LEU 37 3.800 92.979 52.475 1.939 121.332 -109.635 +LEU 38 3.800 87.569 52.620 1.939 114.841 -46.690 +ALA 39 3.800 87.678 63.607 0.743 124.598 -72.408 +GLU 40 3.800 89.638 52.500 2.254 161.981 -132.404 +ALA 41 3.800 90.185 53.602 0.743 122.815 -67.567 +LYS 42 3.800 101.689 51.099 2.541 132.089 -153.524 +LYS 43 3.800 81.541 51.111 2.541 142.418 -76.175 +LEU 44 3.800 94.122 53.199 1.939 111.893 -51.952 +ASN 45 3.800 85.967 47.640 1.684 133.332 -31.438 +ASP 46 3.800 103.898 45.050 1.709 143.683 -113.815 +ALA 47 3.800 85.512 54.380 0.743 132.951 82.596 +D 48 3.800 85.512 -180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Energy minimization of multiple conformations calculation. + +******************************************************************************** + + +Conformation # 1 + +Virtual-chain energies: + +EVDW= -3.253208E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 2.900810E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -2.191232E+01 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -4.008024E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.184913E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -4.252223E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 2.264276E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 1.581575E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -2.426477E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.197555E+01 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 3.253962E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 1.013208E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 1.754744E+01 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 5.591859E+01 (total) +RMS deviation from the reference structure: 34.215 + % of native contacts: 0.000 + % of nonnative contacts: 100.000 + contact order: 0.062 + +Conformation # 2 + +Virtual-chain energies: + +EVDW= -3.481515E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 3.907319E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -3.680870E+01 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -4.807180E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.803081E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -4.480402E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 2.605071E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 1.874298E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -7.137877E-01 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -2.022075E+01 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 3.171149E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 1.259869E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 1.608069E+01 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 6.813580E+01 (total) +RMS deviation from the reference structure: 32.388 + % of native contacts: 2.326 + % of nonnative contacts: 66.667 + contact order: 0.062 + +Conformation # 3 + +Virtual-chain energies: + +EVDW= -3.725585E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 4.664504E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -6.942854E+01 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -4.350303E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.719945E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -4.447392E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 2.263989E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 1.955516E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -3.015047E-01 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -4.212351E+01 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 1.823118E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 2.069594E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 8.523562E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 4.356167E+01 (total) +RMS deviation from the reference structure: 31.083 + % of native contacts: 6.977 + % of nonnative contacts: 66.667 + contact order: 0.074 + +Conformation # 4 + +Virtual-chain energies: + +EVDW= -4.318520E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 6.341665E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -9.735016E+01 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -5.162878E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.111781E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -4.973018E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 2.095055E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 2.113701E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 3.239435E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -6.062727E+01 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 1.996398E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 2.066576E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 6.702662E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 2.494041E+01 (total) +RMS deviation from the reference structure: 29.913 + % of native contacts: 6.977 + % of nonnative contacts: 70.000 + contact order: 0.075 + +Conformation # 5 + +Virtual-chain energies: + +EVDW= -4.042124E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 7.174810E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -1.251031E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -6.888276E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.783351E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -5.118840E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 2.596542E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.028344E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -7.718723E-02 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -9.191072E+01 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 1.113984E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 3.079616E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 2.783046E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 3.666005E+01 (total) +RMS deviation from the reference structure: 28.263 + % of native contacts: 6.977 + % of nonnative contacts: 72.727 + contact order: 0.085 + +Conformation # 6 + +Virtual-chain energies: + +EVDW= -4.734951E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 7.822068E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -1.484954E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -4.907379E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.394986E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -5.030192E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 2.388861E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.513130E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 3.642654E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.005814E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 3.373310E+00 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 3.391546E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -2.179298E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 2.726966E+01 (total) +RMS deviation from the reference structure: 25.819 + % of native contacts: 4.651 + % of nonnative contacts: 84.615 + contact order: 0.083 + +Conformation # 7 + +Virtual-chain energies: + +EVDW= -4.368868E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 9.426931E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -1.687458E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -4.399521E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.436284E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -4.668550E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 2.349882E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.376076E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 1.840087E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.177204E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 5.928677E+00 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 3.421397E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -2.061792E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 3.041838E+01 (total) +RMS deviation from the reference structure: 25.241 + % of native contacts: 9.302 + % of nonnative contacts: 73.333 + contact order: 0.078 + +Conformation # 8 + +Virtual-chain energies: + +EVDW= -4.426654E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 8.108160E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -1.431627E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -5.979472E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.730722E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -4.686778E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 1.710069E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.396003E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 6.740311E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -9.679002E+01 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -1.223358E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 3.205186E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -2.054576E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 2.838204E+01 (total) +RMS deviation from the reference structure: 24.310 + % of native contacts: 9.302 + % of nonnative contacts: 80.000 + contact order: 0.079 + +Conformation # 9 + +Virtual-chain energies: + +EVDW= -4.933891E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 9.640769E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -1.692719E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -6.911860E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.873835E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -4.192264E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 2.154436E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.295169E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 2.593444E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.203727E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 4.115043E+00 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 3.595787E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 2.609833E-01 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 2.867451E+01 (total) +RMS deviation from the reference structure: 22.054 + % of native contacts: 6.977 + % of nonnative contacts: 86.957 + contact order: 0.088 + +Conformation # 10 + +Virtual-chain energies: + +EVDW= -5.552595E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 1.081618E+02 WEIGHT= 1.233150D+00 (SC-p) +EES= -2.138562E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -7.179714E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.689643E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -4.894548E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 1.918976E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.691038E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 4.442311E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.504083E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -4.376016E+00 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 4.440375E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -9.758673E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -3.984037E+00 (total) +RMS deviation from the reference structure: 18.458 + % of native contacts: 9.302 + % of nonnative contacts: 82.609 + contact order: 0.084 +CG processor 0 is finishing work. + Total wall clock time 0.515625000000000 sec diff --git a/examples/unres/new/MULTCONF/cx/1bdd_eval_GB.int b/examples/unres/new/MULTCONF/cx/1bdd_eval_GB.int new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MULTCONF/cx/1bdd_eval_GB.mol2 b/examples/unres/new/MULTCONF/cx/1bdd_eval_GB.mol2 new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MULTCONF/cx/1bdd_eval_GB.pdb b/examples/unres/new/MULTCONF/cx/1bdd_eval_GB.pdb new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MULTCONF/cx/1bdd_eval_GB.stat b/examples/unres/new/MULTCONF/cx/1bdd_eval_GB.stat new file mode 100644 index 0000000..6e3904f --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/1bdd_eval_GB.stat @@ -0,0 +1,13 @@ +# WSC WSCP WELEC WANG WSCLOC WTOR WTORD WCORR WCORR5 WCORR6 WEL_LOC WTURN3 WTURN4 WTURN6 SCAL14 WSTRAIN WBOND WVDWPP WSCCOR +# 1.0000E+00 1.2331E+00 8.4476E-01 6.2954E-01 1.0554E-01 1.8432E+00 1.2657E+00 1.9212E-01 0.0000E+00 0.0000E+00 3.7357E-01 1.4032E+00 6.4673E-01 0.0000E+00 0.0000E+00 4.0000E-01 1.0000E+00 1.0000E+00 2.3173E-01 0.0000E+00 +# EVDW SC-SC EVDW2 SC-p EES p-p EBE bend ESC SCloc ETORS ETORSD ECORR4 ECORR5 ECORR6 EELLO ETURN3 ETURN4 ETURN6 UCONST EVDW2_14 EHPB ESTR EVDWPP ESCCOR ETOT total RMSD nat.contact nnt.contact + 1 -32.532 29.008 -21.912 -42.522 226.428 15.816 -2.426 -11.976 0.000 0.000 32.540 10.132 17.547 0.000 0.000 0.000 0.000 21.849 -40.080 0.000 55.919 34.215 0.000 1.000 0.062 + 2 -34.815 39.073 -36.809 -44.804 260.507 18.743 -0.714 -20.221 0.000 0.000 31.711 12.599 16.081 0.000 0.000 0.000 0.000 28.031 -48.072 0.000 68.136 32.388 0.023 0.667 0.062 + 3 -37.256 46.645 -69.429 -44.474 226.399 19.555 -0.302 -42.124 0.000 0.000 18.231 20.696 8.524 0.000 0.000 0.000 0.000 27.199 -43.503 0.000 43.562 31.083 0.070 0.667 0.074 + 4 -43.185 63.417 -97.350 -49.730 209.506 21.137 3.239 -60.627 0.000 0.000 19.964 20.666 6.703 0.000 0.000 0.000 0.000 21.118 -51.629 0.000 24.940 29.913 0.070 0.700 0.075 + 5 -40.421 71.748 -125.103 -51.188 259.654 30.283 -0.077 -91.911 0.000 0.000 11.140 30.796 2.783 0.000 0.000 0.000 0.000 27.834 -68.883 0.000 36.660 28.263 0.070 0.727 0.085 + 6 -47.350 78.221 -148.495 -50.302 238.886 35.131 3.643 -100.581 0.000 0.000 3.373 33.915 -2.179 0.000 0.000 0.000 0.000 23.950 -49.074 0.000 27.270 25.819 0.047 0.846 0.083 + 7 -43.689 94.269 -168.746 -46.686 234.988 33.761 1.840 -117.720 0.000 0.000 5.929 34.214 -2.062 0.000 0.000 0.000 0.000 24.363 -43.995 0.000 30.418 25.241 0.093 0.733 0.078 + 8 -44.267 81.082 -143.163 -46.868 171.007 33.960 6.740 -96.790 0.000 0.000 -12.234 32.052 -2.055 0.000 0.000 0.000 0.000 27.307 -59.795 0.000 28.382 24.310 0.093 0.800 0.079 + 9 -49.339 96.408 -169.272 -41.923 215.444 32.952 2.593 -120.373 0.000 0.000 4.115 35.958 0.261 0.000 0.000 0.000 0.000 28.738 -69.119 0.000 28.675 22.054 0.070 0.870 0.088 + 10 -55.526 108.162 -213.856 -48.945 191.898 36.910 4.442 -150.408 0.000 0.000 -4.376 44.404 -9.759 0.000 0.000 0.000 0.000 26.896 -71.797 0.000 -3.984 18.458 0.093 0.826 0.084 diff --git a/examples/unres/new/MULTCONF/cx/1bdd_eval_GB000.int b/examples/unres/new/MULTCONF/cx/1bdd_eval_GB000.int new file mode 100644 index 0000000..3363e73 --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/1bdd_eval_GB000.int @@ -0,0 +1,250 @@ + 1 55.919 0 + 122.6394 124.4863 119.6909 91.6004 95.0190 97.0106 86.6207 90.6896 + 89.6327 100.5455 117.3691 117.1132 112.1323 150.9030 110.1815 143.6938 + 92.9235 86.5526 125.1806 120.5143 123.4876 127.4495 117.2266 134.0340 + 140.1830 130.1637 115.7381 103.8033 135.2842 105.1106 89.5169 89.6748 + 124.3363 138.1546 116.5078 135.2705 123.3425 119.9349 99.2696 128.0687 + 130.7669 129.3622 129.4246 132.2825 141.2497 105.5677 + -130.4611 -128.3057 -159.4133 150.3043 137.9735 -145.4120 163.7893 67.3159 + 128.0986 -80.9544 -86.2734 -163.8519 -164.7622 -160.6358 158.5862 163.0901 + 154.3661 25.4163 -178.3246 -141.8341 167.6198 164.7506 -168.4463 -175.7776 + -171.5204 -173.6261 160.9872 167.4932 -145.5451 153.6385 75.6706 108.6155 + -94.8822 -169.3033 -161.8338 -159.9005 145.7253 159.9018 145.3863 -143.9095 + -140.5912 174.4502 -178.1834 169.9129 -171.5337 + 153.3425 141.0234 142.6909 121.5649 159.8881 168.9564 133.2027 121.2790 + 116.1691 62.2984 133.0306 89.2163 139.3744 160.5641 134.1356 92.0765 + 108.5007 91.9041 168.2017 159.5856 180.0000 146.7358 159.8851 157.0566 + 156.6457 128.8658 148.6479 149.2431 132.1724 123.3724 125.4596 88.6438 + 127.4606 133.5941 145.3197 151.4006 138.2276 116.2972 158.7083 137.8788 + 139.5417 156.6252 115.0911 165.1278 113.3178 128.2312 + -23.0955 -179.0682 173.2288 -129.5637 134.4113 -113.8344 -61.4353 -73.9370 + -83.3214 -92.3794 -141.8689 -75.7194 -98.0364 -135.6166 -32.4670 -76.0633 + -31.4065 -51.7004 75.1414 15.7789 180.0000 -41.8215 155.6467 -111.6541 + -59.4360 139.7677 147.1885 -18.5922 -85.0087 -89.4257 -26.8059 -105.2206 + -40.3191 -40.2723 22.0702 -164.0988 -113.4561 -48.9464 153.6515 -52.0185 + -121.4215 113.3703 -87.5919 85.0512 -100.9468 -57.5738 + 2 68.136 0 + 128.6337 76.1788 128.3558 106.3172 124.3748 94.6443 85.9676 92.7122 + 83.5741 118.1998 110.9527 127.7189 98.0512 112.5442 110.5427 128.3079 + 135.6838 90.0492 92.5278 98.4793 105.8918 135.0792 121.3955 128.8062 + 137.5276 103.2653 128.6767 120.2391 120.4118 97.3952 93.9364 106.0182 + 113.3161 107.8445 94.1339 89.7136 88.6587 87.0388 120.2712 115.2194 + 116.5686 139.8550 103.4824 107.7212 136.7763 115.1260 + 156.9742 126.7063 125.2901 -120.8582 -97.9298 149.2834 63.9766 76.4198 + 102.5521 -131.5106 -97.2766 173.1075 -175.4186 168.7644 123.2073 -165.2903 + -95.5397 -167.4341 86.6312 156.1055 176.9559 172.1200 177.4413 174.4974 + 172.9054 -148.7667 -118.3162 -164.6057 -157.2479 173.5733 123.6200 143.5458 + -68.4697 -175.0896 40.8457 156.3338 99.4007 -131.5440 -142.6472 160.0548 + 170.4317 163.6847 171.8295 171.1452 -113.2094 + 137.5829 119.9647 115.3247 160.5892 129.6182 156.9900 143.3194 139.3806 + 169.9839 121.6146 160.1226 113.1233 158.2427 146.8552 96.5888 162.8195 + 157.3524 132.0199 104.0206 142.4598 180.0000 176.1538 154.3773 135.3102 + 130.0435 115.8433 165.1991 109.3475 152.9372 116.4095 129.5916 104.4968 + 90.5184 133.6861 129.8997 135.9185 151.7894 136.9746 142.5464 108.3254 + 138.9152 147.1675 147.2333 122.6995 147.8322 128.5898 + -74.4655 -109.1584 -76.2894 -42.0346 114.3827 52.9884 18.7350 -67.6678 + 82.2800 -66.9695 -43.9334 -109.6826 -133.8662 172.5287 -98.2201 -153.5875 + -110.1251 -61.0012 30.6171 -137.2117 180.0000 -177.8591 84.4551 -112.8944 + -158.3012 -128.1792 151.5240 -73.7583 -91.3717 -153.3602 19.5086 -33.9835 + -133.9099 -162.7250 -1.1028 138.3562 -37.3153 -101.6091 -68.3102 147.8790 + 80.1377 -70.4101 -44.3068 -90.4582 129.7568 -16.8930 + 3 43.562 0 + 96.4716 86.0595 83.1363 93.3008 83.4230 114.9373 89.2795 87.3185 + 92.4276 94.5647 120.0799 114.0891 115.3380 110.9724 131.8111 113.8279 + 122.3741 97.7161 105.5502 115.9199 127.4626 127.6346 131.9991 108.9936 + 102.3953 119.0098 113.7253 130.9879 146.8636 120.6952 128.1249 126.8166 + 108.7645 87.2019 94.7215 98.4140 95.0764 110.5129 115.1242 131.7938 + 137.9160 137.9702 132.2325 122.2381 110.8744 84.4063 + -148.9486 105.0460 53.9397 64.8658 -97.1878 170.3778 91.8814 120.6084 + -1.0359 -90.1977 -95.6223 175.7197 -164.4552 -176.4592 -176.1080 -167.3718 + -176.2255 101.1477 175.9559 -49.3481 -158.8164 -171.2673 172.4766 170.0504 + 164.5729 169.1392 146.7599 163.9798 -54.1494 -135.3129 -168.0810 -176.7261 + 179.8771 45.0632 47.8240 68.6540 125.6184 169.1241 -175.8431 -168.1616 + 156.3617 -149.5092 -162.7633 -132.0468 -165.5617 + 136.0721 122.7152 111.6472 115.5602 144.5706 142.0505 112.6446 139.0909 + 109.9646 154.2353 162.9696 116.0249 108.5576 146.1308 116.0107 128.4101 + 135.9674 160.6136 123.4781 140.9886 180.0000 173.7310 148.5047 133.4451 + 118.9441 123.1934 104.2280 135.5197 84.1053 87.6171 153.1345 127.2384 + 130.3842 152.7092 67.7711 141.1889 132.6992 141.0957 149.9040 130.2376 + 100.1162 140.5448 172.6439 158.3796 99.5319 137.5546 + 81.5527 -60.2163 -64.2797 -129.2864 -102.0988 132.5088 -98.9351 -43.0554 + -69.9571 -115.0655 -172.3233 -131.7948 -84.3004 -18.1164 -50.6914 132.0989 + 19.5298 -5.7498 73.7984 -166.2025 180.0000 55.9590 -112.6166 107.7227 + -176.3560 -49.4116 -113.3987 -115.8187 -87.2901 -95.8524 -83.2720 161.0223 + -179.5065 -112.5512 -106.3212 -145.6684 -118.5910 -60.0758 22.5195 -64.5803 + 117.5245 -102.1925 93.6956 -46.8842 -70.7031 -59.2559 + 4 24.940 0 + 106.1749 82.6853 80.6192 92.6760 91.1548 91.4274 88.3511 89.5171 + 86.5492 102.5414 119.0434 113.1760 104.0957 106.2441 134.2852 136.5709 + 127.8936 109.4553 129.8400 126.6372 113.5172 105.5693 102.5679 92.2263 + 87.9389 97.8654 118.0004 117.0008 104.8619 112.9811 134.2550 145.5179 + 115.8707 119.1716 88.6343 92.8392 69.0616 99.5136 91.8912 89.4508 + 92.2605 93.8482 94.5371 109.0949 112.1168 136.7842 + -129.4898 72.2835 75.6932 88.7761 -86.4943 111.7246 55.0119 68.2192 + 23.2040 -109.1045 -85.2010 -144.5987 -177.3207 -173.1873 -112.7603 -173.2481 + -165.4011 167.2661 -162.8574 -173.9358 69.6239 -178.8628 -177.5689 145.3502 + 119.8387 -173.4398 -172.9185 -151.0294 -75.9205 -146.9587 -153.2204 -170.1637 + 173.0245 -171.8582 88.8915 124.2618 -64.4818 161.2970 51.1322 137.3798 + 72.0440 86.3047 174.0426 159.1659 147.4509 + 116.2914 142.3395 140.5547 126.5746 123.1660 115.8136 110.2957 112.3055 + 133.1870 125.5354 139.6672 87.4567 130.5440 146.5777 122.7585 144.7094 + 132.4743 147.2017 89.2912 122.2530 180.0000 152.8194 159.9840 158.3336 + 100.8601 147.5159 106.8700 78.2614 138.9622 125.3379 152.9483 157.4877 + 130.0089 123.0319 154.3101 121.5949 132.5031 146.1773 122.1711 118.4245 + 113.0576 111.6635 127.9873 111.1309 111.8879 165.9862 + -70.4875 70.4683 -120.8603 -78.9457 -53.6816 -78.0510 -29.9672 -91.7289 + -140.2254 146.3381 -117.8863 -90.6975 -145.2292 -131.4365 -91.5331 86.3039 + -136.8561 61.1223 -104.8215 -112.8049 180.0000 122.1173 -115.6664 141.3912 + 162.3212 -41.9242 -78.7588 -76.7084 -28.8099 -151.4462 -25.5439 -65.9043 + -128.1822 -69.7078 -50.4555 -157.9750 -104.3976 11.4973 108.0914 9.5878 + -73.0285 -62.3529 -39.0670 -100.4047 -43.0790 -113.0163 + 5 36.660 0 + 105.4324 84.5518 82.8588 88.4116 115.4984 90.1887 92.8366 95.3127 + 90.7107 107.4069 102.7046 103.1249 127.9556 113.1251 106.7530 110.2991 + 103.2990 122.5267 108.1760 117.6107 135.1826 119.5446 115.5273 107.1983 + 127.6534 99.7128 125.0325 122.5040 116.2282 134.1472 119.8474 132.8422 + 125.9945 131.1539 94.7503 96.4457 101.7199 93.6745 90.7120 92.8476 + 96.7269 87.0946 84.3502 107.3446 100.1143 113.2031 + -153.0082 124.4810 62.6473 91.6504 -61.0981 76.8614 18.5873 79.8819 + 2.8568 -93.9698 -60.4236 -163.5549 -179.0321 173.7258 -31.4667 -154.3322 + -178.3360 100.5868 88.5481 155.4438 150.3564 177.5292 172.9318 173.0870 + 176.0659 -178.9315 -147.6360 -179.1365 -42.2342 179.9069 -179.3202 176.2100 + -159.2277 -110.7794 61.7279 85.6824 -50.4100 84.4880 30.8233 56.3506 + 44.3726 84.6029 163.6821 171.0345 -145.5213 + 124.6634 122.4768 113.3818 136.6574 129.7026 135.2336 151.6847 131.4863 + 140.4138 144.7963 128.8400 80.4589 147.2623 143.6021 112.6822 125.7328 + 106.1616 124.0880 114.2866 110.0691 180.0000 165.5607 119.1775 135.3653 + 159.1941 144.4069 71.0553 107.5093 128.4365 127.0611 103.7699 127.7013 + 131.1532 148.4308 122.3633 144.6670 146.4427 128.3008 93.4133 158.3525 + 173.0027 126.8181 148.3457 117.3073 150.3692 119.6135 + -93.7282 -110.5706 -159.9040 -76.2396 62.4845 -98.6154 93.7132 -109.3124 + 165.5337 159.1740 -67.4736 -62.8674 76.5935 114.0876 94.1117 -10.8755 + 84.4174 -67.7726 -137.1551 -68.1199 180.0000 116.9088 -99.5747 173.2354 + -129.5667 107.1372 -79.2312 -78.4960 -146.5245 -116.3088 -18.2810 -131.1445 + 36.1803 -29.6381 149.0290 -106.0975 -3.4152 -33.0430 -122.8804 -90.3890 + -152.3282 -85.1878 -145.5688 -81.8182 159.9383 -109.6976 + 6 27.270 0 + 109.6317 90.2535 94.6603 91.3621 117.2077 86.6623 91.1358 89.8367 + 94.1095 128.1870 91.0952 88.4271 111.7142 111.0279 126.9804 147.5102 + 114.5111 95.3871 83.0887 89.2326 133.6382 137.4967 145.5389 124.9241 + 115.2224 113.6915 101.3450 113.8297 115.8347 111.9491 130.6479 104.9507 + 134.4480 116.7086 98.0237 92.3764 121.1045 81.1274 88.3473 88.6508 + 89.8936 85.8221 97.0528 92.0407 105.8921 142.9282 + 150.8942 89.9544 67.9003 173.9470 -85.3661 72.3488 28.2036 98.0443 + 2.8111 -49.6116 -48.1456 -179.4765 163.0413 -146.2980 -99.1042 -143.5300 + -178.0205 78.1951 56.6575 143.0893 -172.2437 -156.9336 169.9327 105.6139 + 177.2816 -135.5798 -167.9596 -127.1098 -84.9946 147.6853 136.4325 -11.4671 + -169.2570 172.6699 81.9853 108.3972 -72.6962 75.9860 49.6122 57.7685 + 40.9681 63.6277 46.4255 88.9520 71.3777 + 144.3018 120.7375 127.1469 130.4524 109.3980 109.7272 125.1567 133.3161 + 157.6629 140.9131 162.4377 86.4338 97.4464 114.7263 103.7219 156.9419 + 123.8657 164.4923 136.7378 120.6093 180.0000 138.4381 133.4831 133.7722 + 83.7651 157.3976 140.3272 156.7616 161.6625 123.1100 131.9468 120.4565 + 114.7249 102.8440 155.9503 149.0347 144.4695 116.6313 108.8637 59.2559 + 128.5779 151.6089 125.4775 88.3368 113.7603 114.0656 + -5.2415 -152.6664 -3.6633 -83.1413 -98.8282 -48.6331 -0.5055 -96.7591 + 122.8130 -161.2524 143.8095 -78.4057 -89.6768 -99.2138 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166.5449 + 160.6323 171.3129 155.3020 -167.2307 -74.4216 -143.4575 -161.3564 -173.0479 + 66.1767 68.4529 63.7186 30.6981 -115.5129 160.7101 53.6887 59.9430 + 55.2632 45.1293 56.2198 58.5602 105.6624 + 166.7812 141.8357 128.3892 148.0198 152.1837 155.9420 160.1961 139.7741 + 169.7712 130.0350 171.7595 110.6482 149.4855 126.2238 129.9655 114.0910 + 104.2962 149.8946 147.2576 133.8652 180.0000 151.2070 161.4924 132.4101 + 145.4312 133.9773 102.8411 143.4948 107.0253 142.2053 160.8609 153.2597 + 138.8066 132.7061 113.6375 130.9234 106.9098 135.9622 101.5500 121.2996 + 156.4727 129.0748 137.4625 146.6753 153.7870 142.4391 + 150.7054 -79.8277 -78.0969 -49.4420 -120.6704 -151.8123 -126.0775 20.7050 + -125.8232 -89.7566 -59.3749 -105.6899 -8.1187 172.1907 -120.3304 -108.4656 + 85.2697 75.3624 11.0534 -137.3736 180.0000 -113.8333 -92.6564 -92.7883 + 161.8141 -89.8399 -105.4981 -177.8906 -67.1573 -156.0408 -144.1864 -124.8308 + -163.2585 -112.3924 -33.1858 19.8692 -79.2021 -99.1350 -38.2936 -79.0953 + 55.5358 -96.7059 -132.9679 -21.5621 -111.1074 -106.4046 diff --git a/examples/unres/new/MULTCONF/cx/1bdd_eval_GB000.mol2 b/examples/unres/new/MULTCONF/cx/1bdd_eval_GB000.mol2 new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MULTCONF/cx/1bdd_eval_GB000.pdb b/examples/unres/new/MULTCONF/cx/1bdd_eval_GB000.pdb new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MULTCONF/cx/1bdd_eval_GB000.stat b/examples/unres/new/MULTCONF/cx/1bdd_eval_GB000.stat new file mode 100644 index 0000000..43caef5 --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/1bdd_eval_GB000.stat @@ -0,0 +1,12 @@ +# WSC WSCP WELEC WANG WSCLOC WTOR WTORD WCORR WCORR5 WCORR6 WEL_LOC WTURN3 WTURN4 WTURN6 SCAL14 WSTRAIN WBOND WVDWPP WSCCOR +# EVDW SC-SC EVDW2 SC-p EES p-p EBE bend ESC SCloc ETORS ETORSD ECORR4 ECORR5 ECORR6 EELLO ETURN3 ETURN4 ETURN6 UCONST EVDW2_14 EHPB ESTR EVDWPP ESCCOR ETOT total RMSD nat.contact nnt.contact cont.order + 1 -32.532 29.008 -21.912 -42.522 226.428 15.816 -2.426 -11.976 0.000 0.000 32.540 10.132 17.547 0.000 0.000 0.000 0.000 21.849 -40.080 0.000 55.919 34.215 0.000 1.000 0.062 + 2 -34.815 39.073 -36.809 -44.804 260.507 18.743 -0.714 -20.221 0.000 0.000 31.711 12.599 16.081 0.000 0.000 0.000 0.000 28.031 -48.072 0.000 68.136 32.388 0.023 0.667 0.062 + 3 -37.256 46.645 -69.429 -44.474 226.399 19.555 -0.302 -42.124 0.000 0.000 18.231 20.696 8.524 0.000 0.000 0.000 0.000 27.199 -43.503 0.000 43.562 31.083 0.070 0.667 0.074 + 4 -43.185 63.417 -97.350 -49.730 209.506 21.137 3.239 -60.627 0.000 0.000 19.964 20.666 6.703 0.000 0.000 0.000 0.000 21.118 -51.629 0.000 24.940 29.913 0.070 0.700 0.075 + 5 -40.421 71.748 -125.103 -51.188 259.654 30.283 -0.077 -91.911 0.000 0.000 11.140 30.796 2.783 0.000 0.000 0.000 0.000 27.834 -68.883 0.000 36.660 28.263 0.070 0.727 0.085 + 6 -47.350 78.221 -148.495 -50.302 238.886 35.131 3.643 -100.581 0.000 0.000 3.373 33.915 -2.179 0.000 0.000 0.000 0.000 23.950 -49.074 0.000 27.270 25.819 0.047 0.846 0.083 + 7 -43.689 94.269 -168.746 -46.686 234.988 33.761 1.840 -117.720 0.000 0.000 5.929 34.214 -2.062 0.000 0.000 0.000 0.000 24.363 -43.995 0.000 30.418 25.241 0.093 0.733 0.078 + 8 -44.267 81.082 -143.163 -46.868 171.007 33.960 6.740 -96.790 0.000 0.000 -12.234 32.052 -2.055 0.000 0.000 0.000 0.000 27.307 -59.795 0.000 28.382 24.310 0.093 0.800 0.079 + 9 -49.339 96.408 -169.272 -41.923 215.444 32.952 2.593 -120.373 0.000 0.000 4.115 35.958 0.261 0.000 0.000 0.000 0.000 28.738 -69.119 0.000 28.675 22.054 0.070 0.870 0.088 + 10 -55.526 108.162 -213.856 -48.945 191.898 36.910 4.442 -150.408 0.000 0.000 -4.376 44.404 -9.759 0.000 0.000 0.000 0.000 26.896 -71.797 0.000 -3.984 18.458 0.093 0.826 0.084 diff --git a/examples/unres/new/MULTCONF/cx/1bdd_min.inp b/examples/unres/new/MULTCONF/cx/1bdd_min.inp new file mode 100644 index 0000000..7b28359 --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/1bdd_min.inp @@ -0,0 +1,17 @@ +Protein A +SEED=-3059743 MULTCONF RESCALE_MODE=0 OVERLAP NOSEARCHSC PDBREF & +READ_CART MINIMIZE +MAXMIN=2000 MAXFUN=3000 +WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & +WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0 & +CUTOFF=7.00000 WCORR4=0.00000 +1bdd_cut.pdb +48 + D GLN GLN ASN ALA PHE TYR GLU ILE LEU HIS LEU PRO ASN LEU ASN GLU GLU GLN ARG + ASN GLY PHE ILE GLN SER LEU LYS ASP ASP PRO SER GLN SER ALA ASN LEU LEU ALA GLU + ALA LYS LYS LEU ASN ASP ALA D + 0 + 0 +md_MD000.cx diff --git a/examples/unres/new/MULTCONF/cx/1bdd_min.intin b/examples/unres/new/MULTCONF/cx/1bdd_min.intin new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MULTCONF/cx/1bdd_min.out_GB b/examples/unres/new/MULTCONF/cx/1bdd_min.out_GB new file mode 100644 index 0000000..7575861 --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/1bdd_min.out_GB @@ -0,0 +1,700 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1bdd_min.inp + Output file : 1bdd_min.out_GB + + Sidechain potential file : + /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16- + 10-8k + SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm + Electrostatic potential file : + /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/czarek/UNRES/GIT/unres/PARAM/sccor_pdb_shelly.dat + Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm + Bending parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm + Rotamer parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm + Threading database : + /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 3.1 build 27 + compiled Fri Oct 5 13:10:24 2012 + compiled by czarek@piasek3 + OS name: Linux + OS release: 2.6.32-42-generic + OS version: #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012 + flags: + FC = ifort + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + CC = cc + CFLAGS = -DLINUX -DPGI -c + OPT = -O3 -ip -w + LIBS = -Lxdrf -lxdrf + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_si... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + ran_num 0.930227314089531 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 0 +Library routine used to diagonalize matrices. + +******************************************************************************** + Options in energy minimization: +******************************************************************************** +MaxMin: 2000 MaxFun: 3000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04 + +Energy-term weights (unscaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 SS_DEPTH -6.90133843152500 + HT 0.000000000000000E+000 +PDB data will be read from file 1bdd_cut.pdb + Nres: 47 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.037 1.374 0.684 -9.037 1.374 0.684 + 2 13 GLN -6.150 3.311 -0.830 -8.216 4.218 1.115 + 3 13 GLN -6.983 3.138 -4.533 -9.723 2.679 -5.065 + 4 14 ASN -4.096 5.075 -6.047 -3.933 6.803 -4.537 + 5 9 ALA -1.909 4.093 -3.114 -2.122 4.131 -2.380 + 6 3 PHE -2.476 0.381 -3.593 -3.527 -2.101 -4.773 + 7 8 TYR -1.446 0.335 -7.222 -4.423 0.048 -8.652 + 8 15 GLU 1.576 2.289 -5.964 2.947 3.831 -5.825 + 9 4 ILE 2.937 0.312 -2.977 1.368 0.298 -1.018 + 10 5 LEU 3.001 -2.554 -5.476 1.340 -3.917 -4.666 + 11 17 HIS 6.042 -1.069 -7.149 4.378 -0.733 -9.129 + 12 5 LEU 8.542 0.060 -4.457 7.366 1.162 -2.148 + 13 20 PRO 11.663 -1.319 -6.298 11.482 -0.037 -6.947 + 14 14 ASN 13.843 -1.100 -3.184 14.654 1.278 -3.318 + 15 5 LEU 12.220 -3.773 -0.899 11.439 -1.599 -0.070 + 16 14 ASN 11.123 -7.357 -1.260 12.109 -7.893 0.858 + 17 15 GLU 7.496 -8.222 -1.648 6.626 -8.024 -4.188 + 18 15 GLU 7.436 -10.775 1.140 8.246 -11.649 3.198 + 19 13 GLN 7.289 -8.009 3.731 8.509 -6.842 6.287 + 20 18 ARG 5.626 -5.483 1.468 5.802 -4.425 -2.402 + 21 14 ASN 3.088 -7.920 0.088 2.246 -10.148 -0.891 + 22 10 GLY 2.553 -8.389 3.799 2.553 -8.389 3.799 + 23 3 PHE 0.908 -5.040 4.525 3.059 -3.226 3.181 + 24 4 ILE -1.183 -5.190 1.445 0.232 -4.826 -0.514 + 25 13 GLN -1.794 -8.845 2.026 -0.582 -11.489 3.226 + 26 12 SER -4.146 -7.304 4.498 -4.162 -6.923 5.664 + 27 5 LEU -5.396 -4.722 1.969 -5.088 -3.248 -0.574 + 28 19 LYS -6.884 -7.417 -0.262 -4.632 -7.956 -1.645 + 29 16 ASP -7.787 -9.895 2.475 -7.525 -11.243 3.820 + 30 16 ASP -9.182 -7.070 4.582 -9.526 -7.933 6.274 + 31 20 PRO -9.596 -3.784 2.647 -10.380 -4.704 1.851 + 32 12 SER -10.532 -2.044 5.900 -10.255 -2.680 6.911 + 33 13 GLN -7.350 -0.217 6.936 -7.334 -1.210 10.005 + 34 12 SER -5.527 -0.723 3.637 -6.265 -0.433 2.722 + 35 9 ALA -4.719 2.974 3.703 -5.245 3.510 3.853 + 36 14 ASN -2.954 2.862 7.042 -2.729 1.890 9.423 + 37 5 LEU -0.654 0.038 5.955 -2.438 -2.064 5.937 + 38 5 LEU 0.240 2.128 2.973 -0.779 4.547 1.649 + 39 9 ALA 1.709 4.648 5.372 1.341 4.958 5.971 + 40 15 GLU 3.775 1.896 6.960 3.359 1.167 9.039 + 41 9 ALA 5.165 0.952 3.545 4.756 0.777 2.925 + 42 19 LYS 6.358 4.302 2.250 4.614 4.476 0.569 + 43 19 LYS 8.072 4.365 5.616 6.971 4.867 8.311 + 44 5 LEU 9.756 0.995 5.128 8.946 -1.391 3.595 + 45 14 ASN 10.771 2.299 1.706 10.392 3.082 -0.667 + 46 16 ASP 12.013 5.820 2.403 10.666 7.199 2.349 + 47 9 ALA 14.328 4.186 4.917 14.091 3.787 5.529 + 48 21 D 15.570 7.707 5.614 15.570 7.707 5.614 +nsup= 46 nstart_sup= 2 + ITEL + 1 21 0 + 2 13 1 + 3 13 1 + 4 14 1 + 5 9 1 + 6 3 1 + 7 8 1 + 8 15 1 + 9 4 1 + 10 5 1 + 11 17 1 + 12 5 2 + 13 20 1 + 14 14 1 + 15 5 1 + 16 14 1 + 17 15 1 + 18 15 1 + 19 13 1 + 20 18 1 + 21 14 1 + 22 10 1 + 23 3 1 + 24 4 1 + 25 13 1 + 26 12 1 + 27 5 1 + 28 19 1 + 29 16 1 + 30 16 2 + 31 20 1 + 32 12 1 + 33 13 1 + 34 12 1 + 35 9 1 + 36 14 1 + 37 5 1 + 38 5 1 + 39 9 1 + 40 15 1 + 41 9 1 + 42 19 1 + 43 19 1 + 44 5 1 + 45 14 1 + 46 16 1 + 47 9 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +GLN 2 -180.0 180.0 +GLN 3 -180.0 180.0 +ASN 4 -180.0 180.0 +ALA 5 -180.0 180.0 +PHE 6 -180.0 180.0 +TYR 7 -180.0 180.0 +GLU 8 -180.0 180.0 +ILE 9 -180.0 180.0 +LEU 10 -180.0 180.0 +HIS 11 -180.0 180.0 +LEU 12 -180.0 180.0 +PRO 13 -180.0 180.0 +ASN 14 -180.0 180.0 +LEU 15 -180.0 180.0 +ASN 16 -180.0 180.0 +GLU 17 -180.0 180.0 +GLU 18 -180.0 180.0 +GLN 19 -180.0 180.0 +ARG 20 -180.0 180.0 +ASN 21 -180.0 180.0 +GLY 22 -180.0 180.0 +PHE 23 -180.0 180.0 +ILE 24 -180.0 180.0 +GLN 25 -180.0 180.0 +SER 26 -180.0 180.0 +LEU 27 -180.0 180.0 +LYS 28 -180.0 180.0 +ASP 29 -180.0 180.0 +ASP 30 -180.0 180.0 +PRO 31 -180.0 180.0 +SER 32 -180.0 180.0 +GLN 33 -180.0 180.0 +SER 34 -180.0 180.0 +ALA 35 -180.0 180.0 +ASN 36 -180.0 180.0 +LEU 37 -180.0 180.0 +LEU 38 -180.0 180.0 +ALA 39 -180.0 180.0 +GLU 40 -180.0 180.0 +ALA 41 -180.0 180.0 +LYS 42 -180.0 180.0 +LYS 43 -180.0 180.0 +LEU 44 -180.0 180.0 +ASN 45 -180.0 180.0 +ASP 46 -180.0 180.0 +ALA 47 -180.0 180.0 +D 48 -180.0 180.0 +nsup= 46 + nsup= 46 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 47 + IZ_SC= 0 + Contact order: 0.319767441860465 + Shifting contacts: 2 2 + 1 ILE 9 ALA 5 + 2 LEU 10 PHE 6 + 3 LEU 12 ILE 9 + 4 LEU 15 LEU 12 + 5 ARG 20 LEU 10 + 6 ARG 20 LEU 12 + 7 ARG 20 GLU 17 + 8 PHE 23 ILE 9 + 9 ILE 24 PHE 6 + 10 ILE 24 ILE 9 + 11 ILE 24 LEU 10 + 12 ILE 24 ASN 21 + 13 GLN 25 ASN 21 + 14 GLN 25 GLY 22 + 15 LEU 27 PHE 6 + 16 LEU 27 ILE 24 + 17 LYS 28 ILE 24 + 18 ASP 30 SER 26 + 19 PRO 31 LEU 27 + 20 SER 34 GLN 2 + 21 SER 34 LEU 27 + 22 ALA 35 GLN 2 + 23 LEU 37 PHE 23 + 24 LEU 37 SER 26 + 25 LEU 37 SER 34 + 26 LEU 38 ALA 5 + 27 LEU 38 ILE 9 + 28 LEU 38 ALA 35 + 29 ALA 41 ILE 9 + 30 ALA 41 LEU 12 + 31 ALA 41 PHE 23 + 32 LYS 42 ILE 9 + 33 LYS 42 LEU 12 + 34 LYS 42 LEU 38 + 35 LYS 43 GLU 40 + 36 LEU 44 LEU 12 + 37 LEU 44 LEU 15 + 38 LEU 44 GLN 19 + 39 LEU 44 PHE 23 + 40 LEU 44 ALA 41 + 41 ASN 45 LEU 12 + 42 ASN 45 ASN 14 + 43 ASN 45 LEU 15 +intinname +md_MD000.cx + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +GLN 2 3.800 0.000 0.000 2.240 83.877 137.285 +GLN 3 3.800 101.476 0.000 2.240 155.120 -121.707 +ASN 4 3.800 101.476 -180.000 1.684 82.734 -67.773 +ALA 5 3.800 89.885 27.538 0.743 120.783 -69.451 +PHE 6 3.800 94.000 55.552 2.299 118.022 -19.522 +TYR 7 3.800 95.324 53.524 2.484 135.940 -141.564 +GLU 8 3.800 83.843 48.717 2.254 148.452 -4.024 +ILE 9 3.800 105.923 49.796 1.776 127.418 -97.070 +LEU 10 3.800 83.256 54.279 1.939 146.604 169.792 +HIS 11 3.800 90.477 74.743 2.113 132.470 -149.462 +LEU 12 3.800 109.216 44.506 1.939 161.587 -163.766 +PRO 13 3.800 94.965 137.220 1.345 97.711 -114.212 +ASN 14 3.800 92.986 -164.275 1.684 143.427 -132.439 +LEU 15 3.800 101.706 66.969 1.939 132.566 -140.953 +ASN 16 3.800 136.255 48.739 1.684 116.830 -106.071 +GLU 17 3.800 120.757 -103.050 2.254 147.419 -115.812 +GLU 18 3.800 95.442 -128.124 2.254 113.970 -23.641 +GLN 19 3.800 90.683 78.256 2.240 158.672 -40.055 +ARG 20 3.800 95.479 26.917 3.020 115.434 -48.146 +ASN 21 3.800 94.773 44.989 1.684 137.596 -36.070 +GLY 22 3.800 79.427 52.688 0.000 0.000 0.000 +PHE 23 3.800 98.019 70.706 2.299 97.742 -86.908 +ILE 24 3.800 92.838 42.055 1.776 119.493 -91.487 +GLN 25 3.800 90.149 40.581 2.240 138.086 -55.534 +SER 26 3.800 78.670 77.674 1.150 148.569 -62.492 +LEU 27 3.800 92.671 44.556 1.939 123.258 -35.348 +LYS 28 3.800 92.143 64.160 2.541 114.825 -103.608 +ASP 29 3.800 97.618 31.595 1.709 141.936 -31.396 +ASP 30 3.800 90.104 44.188 1.709 159.160 170.142 +PRO 31 3.800 113.440 12.176 1.345 107.106 -128.507 +SER 32 3.800 89.257 -173.525 1.150 101.671 -68.133 +GLN 33 3.800 104.245 101.098 2.240 131.979 -127.193 +SER 34 3.800 95.773 11.523 1.150 99.585 -71.961 +ALA 35 3.800 87.549 131.241 0.743 121.678 -72.755 +ASN 36 3.800 94.944 57.485 1.684 125.435 -37.673 +LEU 37 3.800 92.979 52.475 1.939 121.332 -109.635 +LEU 38 3.800 87.569 52.620 1.939 114.841 -46.690 +ALA 39 3.800 87.678 63.607 0.743 124.598 -72.408 +GLU 40 3.800 89.638 52.500 2.254 161.981 -132.404 +ALA 41 3.800 90.185 53.602 0.743 122.815 -67.567 +LYS 42 3.800 101.689 51.099 2.541 132.089 -153.524 +LYS 43 3.800 81.541 51.111 2.541 142.418 -76.175 +LEU 44 3.800 94.122 53.199 1.939 111.893 -51.952 +ASN 45 3.800 85.967 47.640 1.684 133.332 -31.438 +ASP 46 3.800 103.898 45.050 1.709 143.683 -113.815 +ALA 47 3.800 85.512 54.380 0.743 132.951 82.596 +D 48 3.800 85.512 -180.000 0.000 0.000 0.000 +Energy minimization of multiple conformations calculation. + +Conformations will be energy-minimized. +******************************************************************************** + + +Conformation # 1 + +Virtual-chain energies: + +EVDW= -5.224223E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 5.351218E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -9.041212E+01 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -3.923528E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.184913E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -5.577983E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 6.938279E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 1.280195E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -3.038645E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -6.010220E+01 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 2.989323E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 2.276187E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 1.303275E+01 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -1.792688E+01 (total) +RMS deviation from the reference structure: 18.705 + % of native contacts: 4.651 + % of nonnative contacts: 83.333 + contact order: 0.080 + +Conformation # 2 + +Virtual-chain energies: + +EVDW= -4.586792E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 4.994540E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -7.899393E+01 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -4.815620E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.803081E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -5.970106E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 6.328723E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 1.731244E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -3.500993E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -4.954399E+01 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 2.177463E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 2.398887E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 5.723185E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -1.584381E+00 (total) +RMS deviation from the reference structure: 18.759 + % of native contacts: 4.651 + % of nonnative contacts: 81.818 + contact order: 0.072 + +Conformation # 3 + +Virtual-chain energies: + +EVDW= -5.194107E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 6.059440E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -9.893084E+01 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -4.439304E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.719945E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -5.983031E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 7.321569E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 1.571468E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -3.334572E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -6.346859E+01 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 1.615058E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 2.441094E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 2.400313E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -1.942766E+01 (total) +RMS deviation from the reference structure: 20.962 + % of native contacts: 4.651 + % of nonnative contacts: 86.667 + contact order: 0.103 + +Conformation # 4 + +Virtual-chain energies: + +EVDW= -5.918181E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 8.875677E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -1.683327E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -5.480981E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.111781E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -6.915075E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 6.318681E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 2.895233E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -1.293396E-01 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.170057E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 4.177868E+00 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 3.540876E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 3.604252E-01 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -3.817847E+01 (total) +RMS deviation from the reference structure: 23.204 + % of native contacts: 11.628 + % of nonnative contacts: 72.222 + contact order: 0.084 + +Conformation # 5 + +Virtual-chain energies: + +EVDW= -7.098695E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 1.014260E+02 WEIGHT= 1.233150D+00 (SC-p) +EES= -1.873813E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -6.324913E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.783351E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -6.465304E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 7.257436E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.035927E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 1.634553E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.301893E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 6.638349E+00 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 3.844540E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -7.518201E-01 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -3.511574E+01 (total) +RMS deviation from the reference structure: 16.651 + % of native contacts: 6.977 + % of nonnative contacts: 90.323 + contact order: 0.199 + +Conformation # 6 + +Virtual-chain energies: + +EVDW= -6.606122E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 1.051414E+02 WEIGHT= 1.233150D+00 (SC-p) +EES= -2.046434E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -6.518235E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.394986E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -6.992809E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 7.576179E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.408108E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -1.415589E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.412685E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 4.639588E+00 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 4.235978E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -1.033256E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -4.207198E+01 (total) +RMS deviation from the reference structure: 16.549 + % of native contacts: 9.302 + % of nonnative contacts: 86.667 + contact order: 0.101 + +Conformation # 7 + +Virtual-chain energies: + +EVDW= -7.515732E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 1.332402E+02 WEIGHT= 1.233150D+00 (SC-p) +EES= -2.753406E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -3.258228E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.436284E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -7.076361E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 1.037466E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 4.138164E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 6.879020E-02 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -2.009257E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -2.358324E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 5.073347E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -8.469036E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -6.557365E+01 (total) +RMS deviation from the reference structure: 17.312 + % of native contacts: 11.628 + % of nonnative contacts: 83.871 + contact order: 0.136 + +Conformation # 8 + +Virtual-chain energies: + +EVDW= -6.954019E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 1.297018E+02 WEIGHT= 1.233150D+00 (SC-p) +EES= -2.465121E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -3.835460E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.730722E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -6.489665E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 7.000650E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.310546E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -1.736925E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.761673E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -2.091112E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 4.194652E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -4.329673E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -5.966561E+01 (total) +RMS deviation from the reference structure: 15.161 + % of native contacts: 11.628 + % of nonnative contacts: 86.486 + contact order: 0.148 + +Conformation # 9 + +Virtual-chain energies: + +EVDW= -6.798292E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 1.529037E+02 WEIGHT= 1.233150D+00 (SC-p) +EES= -2.910010E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -5.818312E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.873835E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -6.510312E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 9.155967E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.896820E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -3.945421E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -2.108181E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -2.661377E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 5.193373E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -7.249458E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -5.674903E+01 (total) +RMS deviation from the reference structure: 12.780 + % of native contacts: 6.977 + % of nonnative contacts: 90.909 + contact order: 0.099 + +Conformation # 10 + +Virtual-chain energies: + +EVDW= -7.573399E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 1.378628E+02 WEIGHT= 1.233150D+00 (SC-p) +EES= -2.837885E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -4.614900E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.689643E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -7.290963E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 8.321503E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 4.271138E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -1.213188E-01 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -2.035424E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -2.147140E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 5.362293E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -9.227715E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -6.565416E+01 (total) +RMS deviation from the reference structure: 15.337 + % of native contacts: 13.953 + % of nonnative contacts: 84.615 + contact order: 0.099 + + +***** Computation time: 0 hours 0 minutes 12 seconds ***** diff --git a/examples/unres/new/MULTCONF/cx/1bdd_min.out_GB000 b/examples/unres/new/MULTCONF/cx/1bdd_min.out_GB000 new file mode 100644 index 0000000..15ae0e8 --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/1bdd_min.out_GB000 @@ -0,0 +1,730 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1bdd_min.inp + Output file : 1bdd_min.out_GB000 + + Sidechain potential file : + /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16- + 10-8k + SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm + Electrostatic potential file : + /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/czarek/UNRES/GIT/unres/PARAM/sccor_pdb_shelly.dat + Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm + Bending parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm + Rotamer parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm + Threading database : + /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 3.1 build 28 + compiled Fri Oct 5 14:23:25 2012 + compiled by czarek@piasek3 + OS name: Linux + OS release: 2.6.32-42-generic + OS version: #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -O3 -ip -w + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed(4)= 0 0 -46 + -45086 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 0 +Library routine used to diagonalize matrices. + +******************************************************************************** + Options in energy minimization: +******************************************************************************** +MaxMin: 2000 MaxFun: 3000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04 + +Energy-term weights (unscaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 SS_DEPTH -6.90133843152500 + HT 0.000000000000000E+000 +PDB data will be read from file 1bdd_cut.pdb + Nres: 47 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.037 1.374 0.684 -9.037 1.374 0.684 + 2 13 GLN -6.150 3.311 -0.830 -8.216 4.218 1.115 + 3 13 GLN -6.983 3.138 -4.533 -9.723 2.679 -5.065 + 4 14 ASN -4.096 5.075 -6.047 -3.933 6.803 -4.537 + 5 9 ALA -1.909 4.093 -3.114 -2.122 4.131 -2.380 + 6 3 PHE -2.476 0.381 -3.593 -3.527 -2.101 -4.773 + 7 8 TYR -1.446 0.335 -7.222 -4.423 0.048 -8.652 + 8 15 GLU 1.576 2.289 -5.964 2.947 3.831 -5.825 + 9 4 ILE 2.937 0.312 -2.977 1.368 0.298 -1.018 + 10 5 LEU 3.001 -2.554 -5.476 1.340 -3.917 -4.666 + 11 17 HIS 6.042 -1.069 -7.149 4.378 -0.733 -9.129 + 12 5 LEU 8.542 0.060 -4.457 7.366 1.162 -2.148 + 13 20 PRO 11.663 -1.319 -6.298 11.482 -0.037 -6.947 + 14 14 ASN 13.843 -1.100 -3.184 14.654 1.278 -3.318 + 15 5 LEU 12.220 -3.773 -0.899 11.439 -1.599 -0.070 + 16 14 ASN 11.123 -7.357 -1.260 12.109 -7.893 0.858 + 17 15 GLU 7.496 -8.222 -1.648 6.626 -8.024 -4.188 + 18 15 GLU 7.436 -10.775 1.140 8.246 -11.649 3.198 + 19 13 GLN 7.289 -8.009 3.731 8.509 -6.842 6.287 + 20 18 ARG 5.626 -5.483 1.468 5.802 -4.425 -2.402 + 21 14 ASN 3.088 -7.920 0.088 2.246 -10.148 -0.891 + 22 10 GLY 2.553 -8.389 3.799 2.553 -8.389 3.799 + 23 3 PHE 0.908 -5.040 4.525 3.059 -3.226 3.181 + 24 4 ILE -1.183 -5.190 1.445 0.232 -4.826 -0.514 + 25 13 GLN -1.794 -8.845 2.026 -0.582 -11.489 3.226 + 26 12 SER -4.146 -7.304 4.498 -4.162 -6.923 5.664 + 27 5 LEU -5.396 -4.722 1.969 -5.088 -3.248 -0.574 + 28 19 LYS -6.884 -7.417 -0.262 -4.632 -7.956 -1.645 + 29 16 ASP -7.787 -9.895 2.475 -7.525 -11.243 3.820 + 30 16 ASP -9.182 -7.070 4.582 -9.526 -7.933 6.274 + 31 20 PRO -9.596 -3.784 2.647 -10.380 -4.704 1.851 + 32 12 SER -10.532 -2.044 5.900 -10.255 -2.680 6.911 + 33 13 GLN -7.350 -0.217 6.936 -7.334 -1.210 10.005 + 34 12 SER -5.527 -0.723 3.637 -6.265 -0.433 2.722 + 35 9 ALA -4.719 2.974 3.703 -5.245 3.510 3.853 + 36 14 ASN -2.954 2.862 7.042 -2.729 1.890 9.423 + 37 5 LEU -0.654 0.038 5.955 -2.438 -2.064 5.937 + 38 5 LEU 0.240 2.128 2.973 -0.779 4.547 1.649 + 39 9 ALA 1.709 4.648 5.372 1.341 4.958 5.971 + 40 15 GLU 3.775 1.896 6.960 3.359 1.167 9.039 + 41 9 ALA 5.165 0.952 3.545 4.756 0.777 2.925 + 42 19 LYS 6.358 4.302 2.250 4.614 4.476 0.569 + 43 19 LYS 8.072 4.365 5.616 6.971 4.867 8.311 + 44 5 LEU 9.756 0.995 5.128 8.946 -1.391 3.595 + 45 14 ASN 10.771 2.299 1.706 10.392 3.082 -0.667 + 46 16 ASP 12.013 5.820 2.403 10.666 7.199 2.349 + 47 9 ALA 14.328 4.186 4.917 14.091 3.787 5.529 + 48 21 D 15.570 7.707 5.614 15.570 7.707 5.614 +nsup= 46 nstart_sup= 2 + ITEL + 1 21 0 + 2 13 1 + 3 13 1 + 4 14 1 + 5 9 1 + 6 3 1 + 7 8 1 + 8 15 1 + 9 4 1 + 10 5 1 + 11 17 1 + 12 5 2 + 13 20 1 + 14 14 1 + 15 5 1 + 16 14 1 + 17 15 1 + 18 15 1 + 19 13 1 + 20 18 1 + 21 14 1 + 22 10 1 + 23 3 1 + 24 4 1 + 25 13 1 + 26 12 1 + 27 5 1 + 28 19 1 + 29 16 1 + 30 16 2 + 31 20 1 + 32 12 1 + 33 13 1 + 34 12 1 + 35 9 1 + 36 14 1 + 37 5 1 + 38 5 1 + 39 9 1 + 40 15 1 + 41 9 1 + 42 19 1 + 43 19 1 + 44 5 1 + 45 14 1 + 46 16 1 + 47 9 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +GLN 2 -180.0 180.0 +GLN 3 -180.0 180.0 +ASN 4 -180.0 180.0 +ALA 5 -180.0 180.0 +PHE 6 -180.0 180.0 +TYR 7 -180.0 180.0 +GLU 8 -180.0 180.0 +ILE 9 -180.0 180.0 +LEU 10 -180.0 180.0 +HIS 11 -180.0 180.0 +LEU 12 -180.0 180.0 +PRO 13 -180.0 180.0 +ASN 14 -180.0 180.0 +LEU 15 -180.0 180.0 +ASN 16 -180.0 180.0 +GLU 17 -180.0 180.0 +GLU 18 -180.0 180.0 +GLN 19 -180.0 180.0 +ARG 20 -180.0 180.0 +ASN 21 -180.0 180.0 +GLY 22 -180.0 180.0 +PHE 23 -180.0 180.0 +ILE 24 -180.0 180.0 +GLN 25 -180.0 180.0 +SER 26 -180.0 180.0 +LEU 27 -180.0 180.0 +LYS 28 -180.0 180.0 +ASP 29 -180.0 180.0 +ASP 30 -180.0 180.0 +PRO 31 -180.0 180.0 +SER 32 -180.0 180.0 +GLN 33 -180.0 180.0 +SER 34 -180.0 180.0 +ALA 35 -180.0 180.0 +ASN 36 -180.0 180.0 +LEU 37 -180.0 180.0 +LEU 38 -180.0 180.0 +ALA 39 -180.0 180.0 +GLU 40 -180.0 180.0 +ALA 41 -180.0 180.0 +LYS 42 -180.0 180.0 +LYS 43 -180.0 180.0 +LEU 44 -180.0 180.0 +ASN 45 -180.0 180.0 +ASP 46 -180.0 180.0 +ALA 47 -180.0 180.0 +D 48 -180.0 180.0 +nsup= 46 + nsup= 46 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 47 + IZ_SC= 0 + Contact order: 0.319767441860465 + Shifting contacts: 2 2 + 1 ILE 9 ALA 5 + 2 LEU 10 PHE 6 + 3 LEU 12 ILE 9 + 4 LEU 15 LEU 12 + 5 ARG 20 LEU 10 + 6 ARG 20 LEU 12 + 7 ARG 20 GLU 17 + 8 PHE 23 ILE 9 + 9 ILE 24 PHE 6 + 10 ILE 24 ILE 9 + 11 ILE 24 LEU 10 + 12 ILE 24 ASN 21 + 13 GLN 25 ASN 21 + 14 GLN 25 GLY 22 + 15 LEU 27 PHE 6 + 16 LEU 27 ILE 24 + 17 LYS 28 ILE 24 + 18 ASP 30 SER 26 + 19 PRO 31 LEU 27 + 20 SER 34 GLN 2 + 21 SER 34 LEU 27 + 22 ALA 35 GLN 2 + 23 LEU 37 PHE 23 + 24 LEU 37 SER 26 + 25 LEU 37 SER 34 + 26 LEU 38 ALA 5 + 27 LEU 38 ILE 9 + 28 LEU 38 ALA 35 + 29 ALA 41 ILE 9 + 30 ALA 41 LEU 12 + 31 ALA 41 PHE 23 + 32 LYS 42 ILE 9 + 33 LYS 42 LEU 12 + 34 LYS 42 LEU 38 + 35 LYS 43 GLU 40 + 36 LEU 44 LEU 12 + 37 LEU 44 LEU 15 + 38 LEU 44 GLN 19 + 39 LEU 44 PHE 23 + 40 LEU 44 ALA 41 + 41 ASN 45 LEU 12 + 42 ASN 45 ASN 14 + 43 ASN 45 LEU 15 +intinname +md_MD000.cx + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +GLN 2 3.800 0.000 0.000 2.240 83.877 137.285 +GLN 3 3.800 101.476 0.000 2.240 155.120 -121.707 +ASN 4 3.800 101.476 -180.000 1.684 82.734 -67.773 +ALA 5 3.800 89.885 27.538 0.743 120.783 -69.451 +PHE 6 3.800 94.000 55.552 2.299 118.022 -19.522 +TYR 7 3.800 95.324 53.524 2.484 135.940 -141.564 +GLU 8 3.800 83.843 48.717 2.254 148.452 -4.024 +ILE 9 3.800 105.923 49.796 1.776 127.418 -97.070 +LEU 10 3.800 83.256 54.279 1.939 146.604 169.792 +HIS 11 3.800 90.477 74.743 2.113 132.470 -149.462 +LEU 12 3.800 109.216 44.506 1.939 161.587 -163.766 +PRO 13 3.800 94.965 137.220 1.345 97.711 -114.212 +ASN 14 3.800 92.986 -164.275 1.684 143.427 -132.439 +LEU 15 3.800 101.706 66.969 1.939 132.566 -140.953 +ASN 16 3.800 136.255 48.739 1.684 116.830 -106.071 +GLU 17 3.800 120.757 -103.050 2.254 147.419 -115.812 +GLU 18 3.800 95.442 -128.124 2.254 113.970 -23.641 +GLN 19 3.800 90.683 78.256 2.240 158.672 -40.055 +ARG 20 3.800 95.479 26.917 3.020 115.434 -48.146 +ASN 21 3.800 94.773 44.989 1.684 137.596 -36.070 +GLY 22 3.800 79.427 52.688 0.000 0.000 0.000 +PHE 23 3.800 98.019 70.706 2.299 97.742 -86.908 +ILE 24 3.800 92.838 42.055 1.776 119.493 -91.487 +GLN 25 3.800 90.149 40.581 2.240 138.086 -55.534 +SER 26 3.800 78.670 77.674 1.150 148.569 -62.492 +LEU 27 3.800 92.671 44.556 1.939 123.258 -35.348 +LYS 28 3.800 92.143 64.160 2.541 114.825 -103.608 +ASP 29 3.800 97.618 31.595 1.709 141.936 -31.396 +ASP 30 3.800 90.104 44.188 1.709 159.160 170.142 +PRO 31 3.800 113.440 12.176 1.345 107.106 -128.507 +SER 32 3.800 89.257 -173.525 1.150 101.671 -68.133 +GLN 33 3.800 104.245 101.098 2.240 131.979 -127.193 +SER 34 3.800 95.773 11.523 1.150 99.585 -71.961 +ALA 35 3.800 87.549 131.241 0.743 121.678 -72.755 +ASN 36 3.800 94.944 57.485 1.684 125.435 -37.673 +LEU 37 3.800 92.979 52.475 1.939 121.332 -109.635 +LEU 38 3.800 87.569 52.620 1.939 114.841 -46.690 +ALA 39 3.800 87.678 63.607 0.743 124.598 -72.408 +GLU 40 3.800 89.638 52.500 2.254 161.981 -132.404 +ALA 41 3.800 90.185 53.602 0.743 122.815 -67.567 +LYS 42 3.800 101.689 51.099 2.541 132.089 -153.524 +LYS 43 3.800 81.541 51.111 2.541 142.418 -76.175 +LEU 44 3.800 94.122 53.199 1.939 111.893 -51.952 +ASN 45 3.800 85.967 47.640 1.684 133.332 -31.438 +ASP 46 3.800 103.898 45.050 1.709 143.683 -113.815 +ALA 47 3.800 85.512 54.380 0.743 132.951 82.596 +D 48 3.800 85.512 -180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Energy minimization of multiple conformations calculation. + +Conformations will be energy-minimized. +******************************************************************************** + + Conformation # 1 read + Conformation # 2 read + Conformation # 3 read + + + Conformation # 1 sumsl return code 4 + +Virtual-chain energies: + +EVDW= -5.200020E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 5.382812E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -9.051640E+01 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -3.933489E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.719945E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -5.617561E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 6.616652E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 1.278487E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -2.982522E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -6.034089E+01 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 2.980379E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 2.279056E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 1.256796E+01 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -1.294475E+01 (total) +RMS deviation from the reference structure: 20.503 + % of native contacts: 4.651 + % of nonnative contacts: 81.818 + contact order: 0.081 + Conformation # 2 read + + + Conformation # 2 sumsl return code 4 + +Virtual-chain energies: + +EVDW= -4.709865E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 5.067107E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -8.183840E+01 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -4.739622E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.111781E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -6.036566E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 6.450288E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 1.740473E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -3.803420E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -5.093517E+01 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 2.100369E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 2.460787E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 5.949763E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -1.110295E+01 (total) +RMS deviation from the reference structure: 24.044 + % of native contacts: 4.651 + % of nonnative contacts: 80.000 + contact order: 0.073 + Conformation # 3 read + + + Conformation # 3 sumsl return code 4 + +Virtual-chain energies: + +EVDW= -5.034909E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 6.039621E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -1.043641E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -4.012926E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.783351E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -6.247051E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 7.838515E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 1.601340E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -1.730831E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -6.528590E+01 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 1.825626E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 2.653023E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 8.924281E-01 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -1.714771E+01 (total) +RMS deviation from the reference structure: 21.448 + % of native contacts: 4.651 + % of nonnative contacts: 84.615 + contact order: 0.075 + Conformation # 4 read + + + Conformation # 4 sumsl return code 4 + +Virtual-chain energies: + +EVDW= -6.051707E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 9.170494E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -1.774109E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -5.258324E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.394986E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -6.996552E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 6.225026E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 2.963424E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 7.059767E-01 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.229442E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 4.113012E+00 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 3.705125E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -1.518936E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -3.857249E+01 (total) +RMS deviation from the reference structure: 23.989 + % of native contacts: 13.953 + % of nonnative contacts: 66.667 + contact order: 0.082 + Conformation # 5 read + + + Conformation # 6 sumsl return code 4 + +Virtual-chain energies: + +EVDW= -6.706387E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 1.115173E+02 WEIGHT= 1.233150D+00 (SC-p) +EES= -2.232404E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -4.866624E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.436284E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -6.845930E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 5.567890E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.517857E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 2.530889E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.533736E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 3.847153E-01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 4.513962E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -6.027827E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -4.410338E+01 (total) +RMS deviation from the reference structure: 12.775 + % of native contacts: 11.628 + % of nonnative contacts: 82.759 + contact order: 0.101 + Conformation # 7 read + + + Conformation # 5 sumsl return code 4 + +Virtual-chain energies: + +EVDW= -7.323949E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 1.064672E+02 WEIGHT= 1.233150D+00 (SC-p) +EES= -1.951396E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -6.504940E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.730722E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -6.622381E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 6.377009E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.149517E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -1.958740E-02 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.354743E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -2.969743E+00 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 3.991640E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -3.701896E-01 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -4.286100E+01 (total) +RMS deviation from the reference structure: 16.609 + % of native contacts: 6.977 + % of nonnative contacts: 91.892 + contact order: 0.180 + Conformation # 6 read + + + Conformation # 8 sumsl return code 4 + +Virtual-chain energies: + +EVDW= -6.179422E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 1.072542E+02 WEIGHT= 1.233150D+00 (SC-p) +EES= -2.172140E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -3.952552E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.873835E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -6.842443E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 6.066715E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.177008E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 9.034592E-01 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -1.519665E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 2.140252E+00 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 4.214706E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -4.050481E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -4.229439E+01 (total) +RMS deviation from the reference structure: 17.793 + % of native contacts: 9.302 + % of nonnative contacts: 84.615 + contact order: 0.078 + Conformation # 9 read + + + Conformation # 9 sumsl return code 4 + +Virtual-chain energies: + +EVDW= -6.949774E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 1.546383E+02 WEIGHT= 1.233150D+00 (SC-p) +EES= -2.962907E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -5.276828E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.689643E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -6.366493E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 8.398022E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.837517E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -4.156992E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -2.152127E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -2.648898E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 5.197163E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -6.919512E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -6.296703E+01 (total) +RMS deviation from the reference structure: 16.159 + % of native contacts: 6.977 + % of nonnative contacts: 91.892 + contact order: 0.093 + + + Conformation # 7 sumsl return code 4 + +Virtual-chain energies: + +EVDW= -7.408088E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 1.401190E+02 WEIGHT= 1.233150D+00 (SC-p) +EES= -2.817248E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -2.331942E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.689643E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -7.043307E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 8.409414E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 3.923238E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 2.003876E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -2.089939E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -3.284257E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 4.762617E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -4.331165E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -6.679917E+01 (total) +RMS deviation from the reference structure: 17.050 + % of native contacts: 6.977 + % of nonnative contacts: 89.286 + contact order: 0.133 + + + Conformation # 10 sumsl return code 4 + +Virtual-chain energies: + +EVDW= -7.463711E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 1.443611E+02 WEIGHT= 1.233150D+00 (SC-p) +EES= -2.950478E+02 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -4.307326E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 2.689643E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -7.330197E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 8.895181E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 4.337141E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= -1.358943E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -2.130080E+02 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -2.100642E+01 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 5.511070E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= -1.010069E+01 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -6.545580E+01 (total) +RMS deviation from the reference structure: 15.712 + % of native contacts: 11.628 + % of nonnative contacts: 87.500 + contact order: 0.104 +CG processor 0 is finishing work. + Total wall clock time 3.62500000000000 sec diff --git a/examples/unres/new/MULTCONF/cx/1bdd_min.out_GB001 b/examples/unres/new/MULTCONF/cx/1bdd_min.out_GB001 new file mode 100644 index 0000000..d4b9b32 --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/1bdd_min.out_GB001 @@ -0,0 +1,291 @@ +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + MPI: node= 1 iseed(4)= 0 0 -93 + -24637 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 0 +Library routine used to diagonalize matrices. + +******************************************************************************** + Options in energy minimization: +******************************************************************************** +MaxMin: 2000 MaxFun: 3000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04 + +Energy-term weights (unscaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 SS_DEPTH -6.90133843152500 + HT 0.000000000000000E+000 +PDB data will be read from file 1bdd_cut.pdb + Nres: 47 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.037 1.374 0.684 -9.037 1.374 0.684 + 2 13 GLN -6.150 3.311 -0.830 -8.216 4.218 1.115 + 3 13 GLN -6.983 3.138 -4.533 -9.723 2.679 -5.065 + 4 14 ASN -4.096 5.075 -6.047 -3.933 6.803 -4.537 + 5 9 ALA -1.909 4.093 -3.114 -2.122 4.131 -2.380 + 6 3 PHE -2.476 0.381 -3.593 -3.527 -2.101 -4.773 + 7 8 TYR -1.446 0.335 -7.222 -4.423 0.048 -8.652 + 8 15 GLU 1.576 2.289 -5.964 2.947 3.831 -5.825 + 9 4 ILE 2.937 0.312 -2.977 1.368 0.298 -1.018 + 10 5 LEU 3.001 -2.554 -5.476 1.340 -3.917 -4.666 + 11 17 HIS 6.042 -1.069 -7.149 4.378 -0.733 -9.129 + 12 5 LEU 8.542 0.060 -4.457 7.366 1.162 -2.148 + 13 20 PRO 11.663 -1.319 -6.298 11.482 -0.037 -6.947 + 14 14 ASN 13.843 -1.100 -3.184 14.654 1.278 -3.318 + 15 5 LEU 12.220 -3.773 -0.899 11.439 -1.599 -0.070 + 16 14 ASN 11.123 -7.357 -1.260 12.109 -7.893 0.858 + 17 15 GLU 7.496 -8.222 -1.648 6.626 -8.024 -4.188 + 18 15 GLU 7.436 -10.775 1.140 8.246 -11.649 3.198 + 19 13 GLN 7.289 -8.009 3.731 8.509 -6.842 6.287 + 20 18 ARG 5.626 -5.483 1.468 5.802 -4.425 -2.402 + 21 14 ASN 3.088 -7.920 0.088 2.246 -10.148 -0.891 + 22 10 GLY 2.553 -8.389 3.799 2.553 -8.389 3.799 + 23 3 PHE 0.908 -5.040 4.525 3.059 -3.226 3.181 + 24 4 ILE -1.183 -5.190 1.445 0.232 -4.826 -0.514 + 25 13 GLN -1.794 -8.845 2.026 -0.582 -11.489 3.226 + 26 12 SER -4.146 -7.304 4.498 -4.162 -6.923 5.664 + 27 5 LEU -5.396 -4.722 1.969 -5.088 -3.248 -0.574 + 28 19 LYS -6.884 -7.417 -0.262 -4.632 -7.956 -1.645 + 29 16 ASP -7.787 -9.895 2.475 -7.525 -11.243 3.820 + 30 16 ASP -9.182 -7.070 4.582 -9.526 -7.933 6.274 + 31 20 PRO -9.596 -3.784 2.647 -10.380 -4.704 1.851 + 32 12 SER -10.532 -2.044 5.900 -10.255 -2.680 6.911 + 33 13 GLN -7.350 -0.217 6.936 -7.334 -1.210 10.005 + 34 12 SER -5.527 -0.723 3.637 -6.265 -0.433 2.722 + 35 9 ALA -4.719 2.974 3.703 -5.245 3.510 3.853 + 36 14 ASN -2.954 2.862 7.042 -2.729 1.890 9.423 + 37 5 LEU -0.654 0.038 5.955 -2.438 -2.064 5.937 + 38 5 LEU 0.240 2.128 2.973 -0.779 4.547 1.649 + 39 9 ALA 1.709 4.648 5.372 1.341 4.958 5.971 + 40 15 GLU 3.775 1.896 6.960 3.359 1.167 9.039 + 41 9 ALA 5.165 0.952 3.545 4.756 0.777 2.925 + 42 19 LYS 6.358 4.302 2.250 4.614 4.476 0.569 + 43 19 LYS 8.072 4.365 5.616 6.971 4.867 8.311 + 44 5 LEU 9.756 0.995 5.128 8.946 -1.391 3.595 + 45 14 ASN 10.771 2.299 1.706 10.392 3.082 -0.667 + 46 16 ASP 12.013 5.820 2.403 10.666 7.199 2.349 + 47 9 ALA 14.328 4.186 4.917 14.091 3.787 5.529 + 48 21 D 15.570 7.707 5.614 15.570 7.707 5.614 +nsup= 46 nstart_sup= 2 + ITEL + 1 21 0 + 2 13 1 + 3 13 1 + 4 14 1 + 5 9 1 + 6 3 1 + 7 8 1 + 8 15 1 + 9 4 1 + 10 5 1 + 11 17 1 + 12 5 2 + 13 20 1 + 14 14 1 + 15 5 1 + 16 14 1 + 17 15 1 + 18 15 1 + 19 13 1 + 20 18 1 + 21 14 1 + 22 10 1 + 23 3 1 + 24 4 1 + 25 13 1 + 26 12 1 + 27 5 1 + 28 19 1 + 29 16 1 + 30 16 2 + 31 20 1 + 32 12 1 + 33 13 1 + 34 12 1 + 35 9 1 + 36 14 1 + 37 5 1 + 38 5 1 + 39 9 1 + 40 15 1 + 41 9 1 + 42 19 1 + 43 19 1 + 44 5 1 + 45 14 1 + 46 16 1 + 47 9 0 + ns= 0 iss: +nsup= 46 + nsup= 46 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 47 + IZ_SC= 0 + Contact order: 0.319767441860465 + Shifting contacts: 2 2 + 1 ILE 9 ALA 5 + 2 LEU 10 PHE 6 + 3 LEU 12 ILE 9 + 4 LEU 15 LEU 12 + 5 ARG 20 LEU 10 + 6 ARG 20 LEU 12 + 7 ARG 20 GLU 17 + 8 PHE 23 ILE 9 + 9 ILE 24 PHE 6 + 10 ILE 24 ILE 9 + 11 ILE 24 LEU 10 + 12 ILE 24 ASN 21 + 13 GLN 25 ASN 21 + 14 GLN 25 GLY 22 + 15 LEU 27 PHE 6 + 16 LEU 27 ILE 24 + 17 LYS 28 ILE 24 + 18 ASP 30 SER 26 + 19 PRO 31 LEU 27 + 20 SER 34 GLN 2 + 21 SER 34 LEU 27 + 22 ALA 35 GLN 2 + 23 LEU 37 PHE 23 + 24 LEU 37 SER 26 + 25 LEU 37 SER 34 + 26 LEU 38 ALA 5 + 27 LEU 38 ILE 9 + 28 LEU 38 ALA 35 + 29 ALA 41 ILE 9 + 30 ALA 41 LEU 12 + 31 ALA 41 PHE 23 + 32 LYS 42 ILE 9 + 33 LYS 42 LEU 12 + 34 LYS 42 LEU 38 + 35 LYS 43 GLU 40 + 36 LEU 44 LEU 12 + 37 LEU 44 LEU 15 + 38 LEU 44 GLN 19 + 39 LEU 44 PHE 23 + 40 LEU 44 ALA 41 + 41 ASN 45 LEU 12 + 42 ASN 45 ASN 14 + 43 ASN 45 LEU 15 +intinname +md_MD000.cx + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +GLN 2 3.800 0.000 0.000 2.240 83.877 137.285 +GLN 3 3.800 101.476 0.000 2.240 155.120 -121.707 +ASN 4 3.800 101.476 -180.000 1.684 82.734 -67.773 +ALA 5 3.800 89.885 27.538 0.743 120.783 -69.451 +PHE 6 3.800 94.000 55.552 2.299 118.022 -19.522 +TYR 7 3.800 95.324 53.524 2.484 135.940 -141.564 +GLU 8 3.800 83.843 48.717 2.254 148.452 -4.024 +ILE 9 3.800 105.923 49.796 1.776 127.418 -97.070 +LEU 10 3.800 83.256 54.279 1.939 146.604 169.792 +HIS 11 3.800 90.477 74.743 2.113 132.470 -149.462 +LEU 12 3.800 109.216 44.506 1.939 161.587 -163.766 +PRO 13 3.800 94.965 137.220 1.345 97.711 -114.212 +ASN 14 3.800 92.986 -164.275 1.684 143.427 -132.439 +LEU 15 3.800 101.706 66.969 1.939 132.566 -140.953 +ASN 16 3.800 136.255 48.739 1.684 116.830 -106.071 +GLU 17 3.800 120.757 -103.050 2.254 147.419 -115.812 +GLU 18 3.800 95.442 -128.124 2.254 113.970 -23.641 +GLN 19 3.800 90.683 78.256 2.240 158.672 -40.055 +ARG 20 3.800 95.479 26.917 3.020 115.434 -48.146 +ASN 21 3.800 94.773 44.989 1.684 137.596 -36.070 +GLY 22 3.800 79.427 52.688 0.000 0.000 0.000 +PHE 23 3.800 98.019 70.706 2.299 97.742 -86.908 +ILE 24 3.800 92.838 42.055 1.776 119.493 -91.487 +GLN 25 3.800 90.149 40.581 2.240 138.086 -55.534 +SER 26 3.800 78.670 77.674 1.150 148.569 -62.492 +LEU 27 3.800 92.671 44.556 1.939 123.258 -35.348 +LYS 28 3.800 92.143 64.160 2.541 114.825 -103.608 +ASP 29 3.800 97.618 31.595 1.709 141.936 -31.396 +ASP 30 3.800 90.104 44.188 1.709 159.160 170.142 +PRO 31 3.800 113.440 12.176 1.345 107.106 -128.507 +SER 32 3.800 89.257 -173.525 1.150 101.671 -68.133 +GLN 33 3.800 104.245 101.098 2.240 131.979 -127.193 +SER 34 3.800 95.773 11.523 1.150 99.585 -71.961 +ALA 35 3.800 87.549 131.241 0.743 121.678 -72.755 +ASN 36 3.800 94.944 57.485 1.684 125.435 -37.673 +LEU 37 3.800 92.979 52.475 1.939 121.332 -109.635 +LEU 38 3.800 87.569 52.620 1.939 114.841 -46.690 +ALA 39 3.800 87.678 63.607 0.743 124.598 -72.408 +GLU 40 3.800 89.638 52.500 2.254 161.981 -132.404 +ALA 41 3.800 90.185 53.602 0.743 122.815 -67.567 +LYS 42 3.800 101.689 51.099 2.541 132.089 -153.524 +LYS 43 3.800 81.541 51.111 2.541 142.418 -76.175 +LEU 44 3.800 94.122 53.199 1.939 111.893 -51.952 +ASN 45 3.800 85.967 47.640 1.684 133.332 -31.438 +ASP 46 3.800 103.898 45.050 1.709 143.683 -113.815 +ALA 47 3.800 85.512 54.380 0.743 132.951 82.596 +D 48 3.800 85.512 -180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 1: end reading molecular data. +******************************************************************************** + + +Energy minimization of multiple conformations calculation. + +Conformations will be energy-minimized. +******************************************************************************** + +CG processor 1 is finishing work. + Total wall clock time 3.62109375000000 sec diff --git a/examples/unres/new/MULTCONF/cx/1bdd_min.out_GB002 b/examples/unres/new/MULTCONF/cx/1bdd_min.out_GB002 new file mode 100644 index 0000000..8366713 --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/1bdd_min.out_GB002 @@ -0,0 +1,291 @@ +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + MPI: node= 2 iseed(4)= 0 0 -140 + -4188 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 0 +Library routine used to diagonalize matrices. + +******************************************************************************** + Options in energy minimization: +******************************************************************************** +MaxMin: 2000 MaxFun: 3000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04 + +Energy-term weights (unscaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 SS_DEPTH -6.90133843152500 + HT 0.000000000000000E+000 +PDB data will be read from file 1bdd_cut.pdb + Nres: 47 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.037 1.374 0.684 -9.037 1.374 0.684 + 2 13 GLN -6.150 3.311 -0.830 -8.216 4.218 1.115 + 3 13 GLN -6.983 3.138 -4.533 -9.723 2.679 -5.065 + 4 14 ASN -4.096 5.075 -6.047 -3.933 6.803 -4.537 + 5 9 ALA -1.909 4.093 -3.114 -2.122 4.131 -2.380 + 6 3 PHE -2.476 0.381 -3.593 -3.527 -2.101 -4.773 + 7 8 TYR -1.446 0.335 -7.222 -4.423 0.048 -8.652 + 8 15 GLU 1.576 2.289 -5.964 2.947 3.831 -5.825 + 9 4 ILE 2.937 0.312 -2.977 1.368 0.298 -1.018 + 10 5 LEU 3.001 -2.554 -5.476 1.340 -3.917 -4.666 + 11 17 HIS 6.042 -1.069 -7.149 4.378 -0.733 -9.129 + 12 5 LEU 8.542 0.060 -4.457 7.366 1.162 -2.148 + 13 20 PRO 11.663 -1.319 -6.298 11.482 -0.037 -6.947 + 14 14 ASN 13.843 -1.100 -3.184 14.654 1.278 -3.318 + 15 5 LEU 12.220 -3.773 -0.899 11.439 -1.599 -0.070 + 16 14 ASN 11.123 -7.357 -1.260 12.109 -7.893 0.858 + 17 15 GLU 7.496 -8.222 -1.648 6.626 -8.024 -4.188 + 18 15 GLU 7.436 -10.775 1.140 8.246 -11.649 3.198 + 19 13 GLN 7.289 -8.009 3.731 8.509 -6.842 6.287 + 20 18 ARG 5.626 -5.483 1.468 5.802 -4.425 -2.402 + 21 14 ASN 3.088 -7.920 0.088 2.246 -10.148 -0.891 + 22 10 GLY 2.553 -8.389 3.799 2.553 -8.389 3.799 + 23 3 PHE 0.908 -5.040 4.525 3.059 -3.226 3.181 + 24 4 ILE -1.183 -5.190 1.445 0.232 -4.826 -0.514 + 25 13 GLN -1.794 -8.845 2.026 -0.582 -11.489 3.226 + 26 12 SER -4.146 -7.304 4.498 -4.162 -6.923 5.664 + 27 5 LEU -5.396 -4.722 1.969 -5.088 -3.248 -0.574 + 28 19 LYS -6.884 -7.417 -0.262 -4.632 -7.956 -1.645 + 29 16 ASP -7.787 -9.895 2.475 -7.525 -11.243 3.820 + 30 16 ASP -9.182 -7.070 4.582 -9.526 -7.933 6.274 + 31 20 PRO -9.596 -3.784 2.647 -10.380 -4.704 1.851 + 32 12 SER -10.532 -2.044 5.900 -10.255 -2.680 6.911 + 33 13 GLN -7.350 -0.217 6.936 -7.334 -1.210 10.005 + 34 12 SER -5.527 -0.723 3.637 -6.265 -0.433 2.722 + 35 9 ALA -4.719 2.974 3.703 -5.245 3.510 3.853 + 36 14 ASN -2.954 2.862 7.042 -2.729 1.890 9.423 + 37 5 LEU -0.654 0.038 5.955 -2.438 -2.064 5.937 + 38 5 LEU 0.240 2.128 2.973 -0.779 4.547 1.649 + 39 9 ALA 1.709 4.648 5.372 1.341 4.958 5.971 + 40 15 GLU 3.775 1.896 6.960 3.359 1.167 9.039 + 41 9 ALA 5.165 0.952 3.545 4.756 0.777 2.925 + 42 19 LYS 6.358 4.302 2.250 4.614 4.476 0.569 + 43 19 LYS 8.072 4.365 5.616 6.971 4.867 8.311 + 44 5 LEU 9.756 0.995 5.128 8.946 -1.391 3.595 + 45 14 ASN 10.771 2.299 1.706 10.392 3.082 -0.667 + 46 16 ASP 12.013 5.820 2.403 10.666 7.199 2.349 + 47 9 ALA 14.328 4.186 4.917 14.091 3.787 5.529 + 48 21 D 15.570 7.707 5.614 15.570 7.707 5.614 +nsup= 46 nstart_sup= 2 + ITEL + 1 21 0 + 2 13 1 + 3 13 1 + 4 14 1 + 5 9 1 + 6 3 1 + 7 8 1 + 8 15 1 + 9 4 1 + 10 5 1 + 11 17 1 + 12 5 2 + 13 20 1 + 14 14 1 + 15 5 1 + 16 14 1 + 17 15 1 + 18 15 1 + 19 13 1 + 20 18 1 + 21 14 1 + 22 10 1 + 23 3 1 + 24 4 1 + 25 13 1 + 26 12 1 + 27 5 1 + 28 19 1 + 29 16 1 + 30 16 2 + 31 20 1 + 32 12 1 + 33 13 1 + 34 12 1 + 35 9 1 + 36 14 1 + 37 5 1 + 38 5 1 + 39 9 1 + 40 15 1 + 41 9 1 + 42 19 1 + 43 19 1 + 44 5 1 + 45 14 1 + 46 16 1 + 47 9 0 + ns= 0 iss: +nsup= 46 + nsup= 46 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 47 + IZ_SC= 0 + Contact order: 0.319767441860465 + Shifting contacts: 2 2 + 1 ILE 9 ALA 5 + 2 LEU 10 PHE 6 + 3 LEU 12 ILE 9 + 4 LEU 15 LEU 12 + 5 ARG 20 LEU 10 + 6 ARG 20 LEU 12 + 7 ARG 20 GLU 17 + 8 PHE 23 ILE 9 + 9 ILE 24 PHE 6 + 10 ILE 24 ILE 9 + 11 ILE 24 LEU 10 + 12 ILE 24 ASN 21 + 13 GLN 25 ASN 21 + 14 GLN 25 GLY 22 + 15 LEU 27 PHE 6 + 16 LEU 27 ILE 24 + 17 LYS 28 ILE 24 + 18 ASP 30 SER 26 + 19 PRO 31 LEU 27 + 20 SER 34 GLN 2 + 21 SER 34 LEU 27 + 22 ALA 35 GLN 2 + 23 LEU 37 PHE 23 + 24 LEU 37 SER 26 + 25 LEU 37 SER 34 + 26 LEU 38 ALA 5 + 27 LEU 38 ILE 9 + 28 LEU 38 ALA 35 + 29 ALA 41 ILE 9 + 30 ALA 41 LEU 12 + 31 ALA 41 PHE 23 + 32 LYS 42 ILE 9 + 33 LYS 42 LEU 12 + 34 LYS 42 LEU 38 + 35 LYS 43 GLU 40 + 36 LEU 44 LEU 12 + 37 LEU 44 LEU 15 + 38 LEU 44 GLN 19 + 39 LEU 44 PHE 23 + 40 LEU 44 ALA 41 + 41 ASN 45 LEU 12 + 42 ASN 45 ASN 14 + 43 ASN 45 LEU 15 +intinname +md_MD000.cx + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +GLN 2 3.800 0.000 0.000 2.240 83.877 137.285 +GLN 3 3.800 101.476 0.000 2.240 155.120 -121.707 +ASN 4 3.800 101.476 -180.000 1.684 82.734 -67.773 +ALA 5 3.800 89.885 27.538 0.743 120.783 -69.451 +PHE 6 3.800 94.000 55.552 2.299 118.022 -19.522 +TYR 7 3.800 95.324 53.524 2.484 135.940 -141.564 +GLU 8 3.800 83.843 48.717 2.254 148.452 -4.024 +ILE 9 3.800 105.923 49.796 1.776 127.418 -97.070 +LEU 10 3.800 83.256 54.279 1.939 146.604 169.792 +HIS 11 3.800 90.477 74.743 2.113 132.470 -149.462 +LEU 12 3.800 109.216 44.506 1.939 161.587 -163.766 +PRO 13 3.800 94.965 137.220 1.345 97.711 -114.212 +ASN 14 3.800 92.986 -164.275 1.684 143.427 -132.439 +LEU 15 3.800 101.706 66.969 1.939 132.566 -140.953 +ASN 16 3.800 136.255 48.739 1.684 116.830 -106.071 +GLU 17 3.800 120.757 -103.050 2.254 147.419 -115.812 +GLU 18 3.800 95.442 -128.124 2.254 113.970 -23.641 +GLN 19 3.800 90.683 78.256 2.240 158.672 -40.055 +ARG 20 3.800 95.479 26.917 3.020 115.434 -48.146 +ASN 21 3.800 94.773 44.989 1.684 137.596 -36.070 +GLY 22 3.800 79.427 52.688 0.000 0.000 0.000 +PHE 23 3.800 98.019 70.706 2.299 97.742 -86.908 +ILE 24 3.800 92.838 42.055 1.776 119.493 -91.487 +GLN 25 3.800 90.149 40.581 2.240 138.086 -55.534 +SER 26 3.800 78.670 77.674 1.150 148.569 -62.492 +LEU 27 3.800 92.671 44.556 1.939 123.258 -35.348 +LYS 28 3.800 92.143 64.160 2.541 114.825 -103.608 +ASP 29 3.800 97.618 31.595 1.709 141.936 -31.396 +ASP 30 3.800 90.104 44.188 1.709 159.160 170.142 +PRO 31 3.800 113.440 12.176 1.345 107.106 -128.507 +SER 32 3.800 89.257 -173.525 1.150 101.671 -68.133 +GLN 33 3.800 104.245 101.098 2.240 131.979 -127.193 +SER 34 3.800 95.773 11.523 1.150 99.585 -71.961 +ALA 35 3.800 87.549 131.241 0.743 121.678 -72.755 +ASN 36 3.800 94.944 57.485 1.684 125.435 -37.673 +LEU 37 3.800 92.979 52.475 1.939 121.332 -109.635 +LEU 38 3.800 87.569 52.620 1.939 114.841 -46.690 +ALA 39 3.800 87.678 63.607 0.743 124.598 -72.408 +GLU 40 3.800 89.638 52.500 2.254 161.981 -132.404 +ALA 41 3.800 90.185 53.602 0.743 122.815 -67.567 +LYS 42 3.800 101.689 51.099 2.541 132.089 -153.524 +LYS 43 3.800 81.541 51.111 2.541 142.418 -76.175 +LEU 44 3.800 94.122 53.199 1.939 111.893 -51.952 +ASN 45 3.800 85.967 47.640 1.684 133.332 -31.438 +ASP 46 3.800 103.898 45.050 1.709 143.683 -113.815 +ALA 47 3.800 85.512 54.380 0.743 132.951 82.596 +D 48 3.800 85.512 -180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 2: end reading molecular data. +******************************************************************************** + + +Energy minimization of multiple conformations calculation. + +Conformations will be energy-minimized. +******************************************************************************** + +CG processor 2 is finishing work. + Total wall clock time 3.62500000000000 sec diff --git a/examples/unres/new/MULTCONF/cx/1bdd_min.out_GB003 b/examples/unres/new/MULTCONF/cx/1bdd_min.out_GB003 new file mode 100644 index 0000000..3c4a055 --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/1bdd_min.out_GB003 @@ -0,0 +1,291 @@ +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + MPI: node= 3 iseed(4)= 0 0 -186 + -49275 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 0 +Library routine used to diagonalize matrices. + +******************************************************************************** + Options in energy minimization: +******************************************************************************** +MaxMin: 2000 MaxFun: 3000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04 + +Energy-term weights (unscaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 SS_DEPTH -6.90133843152500 + HT 0.000000000000000E+000 +PDB data will be read from file 1bdd_cut.pdb + Nres: 47 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.037 1.374 0.684 -9.037 1.374 0.684 + 2 13 GLN -6.150 3.311 -0.830 -8.216 4.218 1.115 + 3 13 GLN -6.983 3.138 -4.533 -9.723 2.679 -5.065 + 4 14 ASN -4.096 5.075 -6.047 -3.933 6.803 -4.537 + 5 9 ALA -1.909 4.093 -3.114 -2.122 4.131 -2.380 + 6 3 PHE -2.476 0.381 -3.593 -3.527 -2.101 -4.773 + 7 8 TYR -1.446 0.335 -7.222 -4.423 0.048 -8.652 + 8 15 GLU 1.576 2.289 -5.964 2.947 3.831 -5.825 + 9 4 ILE 2.937 0.312 -2.977 1.368 0.298 -1.018 + 10 5 LEU 3.001 -2.554 -5.476 1.340 -3.917 -4.666 + 11 17 HIS 6.042 -1.069 -7.149 4.378 -0.733 -9.129 + 12 5 LEU 8.542 0.060 -4.457 7.366 1.162 -2.148 + 13 20 PRO 11.663 -1.319 -6.298 11.482 -0.037 -6.947 + 14 14 ASN 13.843 -1.100 -3.184 14.654 1.278 -3.318 + 15 5 LEU 12.220 -3.773 -0.899 11.439 -1.599 -0.070 + 16 14 ASN 11.123 -7.357 -1.260 12.109 -7.893 0.858 + 17 15 GLU 7.496 -8.222 -1.648 6.626 -8.024 -4.188 + 18 15 GLU 7.436 -10.775 1.140 8.246 -11.649 3.198 + 19 13 GLN 7.289 -8.009 3.731 8.509 -6.842 6.287 + 20 18 ARG 5.626 -5.483 1.468 5.802 -4.425 -2.402 + 21 14 ASN 3.088 -7.920 0.088 2.246 -10.148 -0.891 + 22 10 GLY 2.553 -8.389 3.799 2.553 -8.389 3.799 + 23 3 PHE 0.908 -5.040 4.525 3.059 -3.226 3.181 + 24 4 ILE -1.183 -5.190 1.445 0.232 -4.826 -0.514 + 25 13 GLN -1.794 -8.845 2.026 -0.582 -11.489 3.226 + 26 12 SER -4.146 -7.304 4.498 -4.162 -6.923 5.664 + 27 5 LEU -5.396 -4.722 1.969 -5.088 -3.248 -0.574 + 28 19 LYS -6.884 -7.417 -0.262 -4.632 -7.956 -1.645 + 29 16 ASP -7.787 -9.895 2.475 -7.525 -11.243 3.820 + 30 16 ASP -9.182 -7.070 4.582 -9.526 -7.933 6.274 + 31 20 PRO -9.596 -3.784 2.647 -10.380 -4.704 1.851 + 32 12 SER -10.532 -2.044 5.900 -10.255 -2.680 6.911 + 33 13 GLN -7.350 -0.217 6.936 -7.334 -1.210 10.005 + 34 12 SER -5.527 -0.723 3.637 -6.265 -0.433 2.722 + 35 9 ALA -4.719 2.974 3.703 -5.245 3.510 3.853 + 36 14 ASN -2.954 2.862 7.042 -2.729 1.890 9.423 + 37 5 LEU -0.654 0.038 5.955 -2.438 -2.064 5.937 + 38 5 LEU 0.240 2.128 2.973 -0.779 4.547 1.649 + 39 9 ALA 1.709 4.648 5.372 1.341 4.958 5.971 + 40 15 GLU 3.775 1.896 6.960 3.359 1.167 9.039 + 41 9 ALA 5.165 0.952 3.545 4.756 0.777 2.925 + 42 19 LYS 6.358 4.302 2.250 4.614 4.476 0.569 + 43 19 LYS 8.072 4.365 5.616 6.971 4.867 8.311 + 44 5 LEU 9.756 0.995 5.128 8.946 -1.391 3.595 + 45 14 ASN 10.771 2.299 1.706 10.392 3.082 -0.667 + 46 16 ASP 12.013 5.820 2.403 10.666 7.199 2.349 + 47 9 ALA 14.328 4.186 4.917 14.091 3.787 5.529 + 48 21 D 15.570 7.707 5.614 15.570 7.707 5.614 +nsup= 46 nstart_sup= 2 + ITEL + 1 21 0 + 2 13 1 + 3 13 1 + 4 14 1 + 5 9 1 + 6 3 1 + 7 8 1 + 8 15 1 + 9 4 1 + 10 5 1 + 11 17 1 + 12 5 2 + 13 20 1 + 14 14 1 + 15 5 1 + 16 14 1 + 17 15 1 + 18 15 1 + 19 13 1 + 20 18 1 + 21 14 1 + 22 10 1 + 23 3 1 + 24 4 1 + 25 13 1 + 26 12 1 + 27 5 1 + 28 19 1 + 29 16 1 + 30 16 2 + 31 20 1 + 32 12 1 + 33 13 1 + 34 12 1 + 35 9 1 + 36 14 1 + 37 5 1 + 38 5 1 + 39 9 1 + 40 15 1 + 41 9 1 + 42 19 1 + 43 19 1 + 44 5 1 + 45 14 1 + 46 16 1 + 47 9 0 + ns= 0 iss: +nsup= 46 + nsup= 46 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 47 + IZ_SC= 0 + Contact order: 0.319767441860465 + Shifting contacts: 2 2 + 1 ILE 9 ALA 5 + 2 LEU 10 PHE 6 + 3 LEU 12 ILE 9 + 4 LEU 15 LEU 12 + 5 ARG 20 LEU 10 + 6 ARG 20 LEU 12 + 7 ARG 20 GLU 17 + 8 PHE 23 ILE 9 + 9 ILE 24 PHE 6 + 10 ILE 24 ILE 9 + 11 ILE 24 LEU 10 + 12 ILE 24 ASN 21 + 13 GLN 25 ASN 21 + 14 GLN 25 GLY 22 + 15 LEU 27 PHE 6 + 16 LEU 27 ILE 24 + 17 LYS 28 ILE 24 + 18 ASP 30 SER 26 + 19 PRO 31 LEU 27 + 20 SER 34 GLN 2 + 21 SER 34 LEU 27 + 22 ALA 35 GLN 2 + 23 LEU 37 PHE 23 + 24 LEU 37 SER 26 + 25 LEU 37 SER 34 + 26 LEU 38 ALA 5 + 27 LEU 38 ILE 9 + 28 LEU 38 ALA 35 + 29 ALA 41 ILE 9 + 30 ALA 41 LEU 12 + 31 ALA 41 PHE 23 + 32 LYS 42 ILE 9 + 33 LYS 42 LEU 12 + 34 LYS 42 LEU 38 + 35 LYS 43 GLU 40 + 36 LEU 44 LEU 12 + 37 LEU 44 LEU 15 + 38 LEU 44 GLN 19 + 39 LEU 44 PHE 23 + 40 LEU 44 ALA 41 + 41 ASN 45 LEU 12 + 42 ASN 45 ASN 14 + 43 ASN 45 LEU 15 +intinname +md_MD000.cx + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +GLN 2 3.800 0.000 0.000 2.240 83.877 137.285 +GLN 3 3.800 101.476 0.000 2.240 155.120 -121.707 +ASN 4 3.800 101.476 -180.000 1.684 82.734 -67.773 +ALA 5 3.800 89.885 27.538 0.743 120.783 -69.451 +PHE 6 3.800 94.000 55.552 2.299 118.022 -19.522 +TYR 7 3.800 95.324 53.524 2.484 135.940 -141.564 +GLU 8 3.800 83.843 48.717 2.254 148.452 -4.024 +ILE 9 3.800 105.923 49.796 1.776 127.418 -97.070 +LEU 10 3.800 83.256 54.279 1.939 146.604 169.792 +HIS 11 3.800 90.477 74.743 2.113 132.470 -149.462 +LEU 12 3.800 109.216 44.506 1.939 161.587 -163.766 +PRO 13 3.800 94.965 137.220 1.345 97.711 -114.212 +ASN 14 3.800 92.986 -164.275 1.684 143.427 -132.439 +LEU 15 3.800 101.706 66.969 1.939 132.566 -140.953 +ASN 16 3.800 136.255 48.739 1.684 116.830 -106.071 +GLU 17 3.800 120.757 -103.050 2.254 147.419 -115.812 +GLU 18 3.800 95.442 -128.124 2.254 113.970 -23.641 +GLN 19 3.800 90.683 78.256 2.240 158.672 -40.055 +ARG 20 3.800 95.479 26.917 3.020 115.434 -48.146 +ASN 21 3.800 94.773 44.989 1.684 137.596 -36.070 +GLY 22 3.800 79.427 52.688 0.000 0.000 0.000 +PHE 23 3.800 98.019 70.706 2.299 97.742 -86.908 +ILE 24 3.800 92.838 42.055 1.776 119.493 -91.487 +GLN 25 3.800 90.149 40.581 2.240 138.086 -55.534 +SER 26 3.800 78.670 77.674 1.150 148.569 -62.492 +LEU 27 3.800 92.671 44.556 1.939 123.258 -35.348 +LYS 28 3.800 92.143 64.160 2.541 114.825 -103.608 +ASP 29 3.800 97.618 31.595 1.709 141.936 -31.396 +ASP 30 3.800 90.104 44.188 1.709 159.160 170.142 +PRO 31 3.800 113.440 12.176 1.345 107.106 -128.507 +SER 32 3.800 89.257 -173.525 1.150 101.671 -68.133 +GLN 33 3.800 104.245 101.098 2.240 131.979 -127.193 +SER 34 3.800 95.773 11.523 1.150 99.585 -71.961 +ALA 35 3.800 87.549 131.241 0.743 121.678 -72.755 +ASN 36 3.800 94.944 57.485 1.684 125.435 -37.673 +LEU 37 3.800 92.979 52.475 1.939 121.332 -109.635 +LEU 38 3.800 87.569 52.620 1.939 114.841 -46.690 +ALA 39 3.800 87.678 63.607 0.743 124.598 -72.408 +GLU 40 3.800 89.638 52.500 2.254 161.981 -132.404 +ALA 41 3.800 90.185 53.602 0.743 122.815 -67.567 +LYS 42 3.800 101.689 51.099 2.541 132.089 -153.524 +LYS 43 3.800 81.541 51.111 2.541 142.418 -76.175 +LEU 44 3.800 94.122 53.199 1.939 111.893 -51.952 +ASN 45 3.800 85.967 47.640 1.684 133.332 -31.438 +ASP 46 3.800 103.898 45.050 1.709 143.683 -113.815 +ALA 47 3.800 85.512 54.380 0.743 132.951 82.596 +D 48 3.800 85.512 -180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 3: end reading molecular data. +******************************************************************************** + + +Energy minimization of multiple conformations calculation. + +Conformations will be energy-minimized. +******************************************************************************** + +CG processor 3 is finishing work. + Total wall clock time 3.62500000000000 sec diff --git a/examples/unres/new/MULTCONF/cx/1bdd_min_GB.int b/examples/unres/new/MULTCONF/cx/1bdd_min_GB.int new file mode 100644 index 0000000..d9473ef --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/1bdd_min_GB.int @@ -0,0 +1,250 @@ +***** -17.927 0 + 126.0980 125.1671 117.7147 92.0041 91.0317 90.2606 91.6001 90.7489 + 90.4064 96.1071 91.9054 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a/examples/unres/new/MULTCONF/cx/1bdd_min_GB000.mol2 b/examples/unres/new/MULTCONF/cx/1bdd_min_GB000.mol2 new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MULTCONF/cx/1bdd_min_GB000.pdb b/examples/unres/new/MULTCONF/cx/1bdd_min_GB000.pdb new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MULTCONF/cx/1bdd_min_GB000.stat b/examples/unres/new/MULTCONF/cx/1bdd_min_GB000.stat new file mode 100644 index 0000000..a1cbc9b --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/1bdd_min_GB000.stat @@ -0,0 +1,12 @@ +# WSC WSCP WELEC WANG WSCLOC WTOR WTORD WCORR WCORR5 WCORR6 WEL_LOC WTURN3 WTURN4 WTURN6 SCAL14 WSTRAIN WBOND WVDWPP WSCCOR +# EVDW SC-SC EVDW2 SC-p EES p-p EBE bend ESC SCloc ETORS ETORSD ECORR4 ECORR5 ECORR6 EELLO ETURN3 ETURN4 ETURN6 UCONST EVDW2_14 EHPB ESTR EVDWPP ESCCOR ETOT total RMSD nat.contact nnt.contact cont.order + 1 -52.000 53.828 -90.516 -56.176 66.167 12.785 -2.983 -60.341 0.000 0.000 29.804 22.791 12.568 0.000 0.000 0.000 0.000 27.199 -39.335 0.000 -12.945 20.503 0.047 0.818 0.081 + 2 -47.099 50.671 -81.838 -60.366 64.503 17.405 -3.803 -50.935 0.000 0.000 21.004 24.608 5.950 0.000 0.000 0.000 0.000 21.118 -47.396 0.000 -11.103 24.044 0.047 0.800 0.073 + 3 -50.349 60.396 -104.364 -62.471 78.385 16.013 -1.731 -65.286 0.000 0.000 18.256 26.530 0.892 0.000 0.000 0.000 0.000 27.834 -40.129 0.000 -17.148 21.448 0.047 0.846 0.075 + 4 -60.517 91.705 -177.411 -69.966 62.250 29.634 0.706 -122.944 0.000 0.000 4.113 37.051 -1.519 0.000 0.000 0.000 0.000 23.950 -52.583 0.000 -38.572 23.989 0.140 0.667 0.082 + 6 -67.064 111.517 -223.240 -68.459 55.679 35.179 2.531 -153.374 0.000 0.000 0.385 45.140 -6.028 0.000 0.000 0.000 0.000 24.363 -48.666 0.000 -44.103 12.775 0.116 0.828 0.101 + 5 -73.239 106.467 -195.140 -66.224 63.770 31.495 -0.020 -135.474 0.000 0.000 -2.970 39.916 -0.370 0.000 0.000 0.000 0.000 27.307 -65.049 0.000 -42.861 16.609 0.070 0.919 0.180 + 8 -61.794 107.254 -217.214 -68.424 60.667 31.770 0.903 -151.966 0.000 0.000 2.140 42.147 -4.050 0.000 0.000 0.000 0.000 28.738 -39.526 0.000 -42.294 17.793 0.093 0.846 0.078 + 9 -69.498 154.638 -296.291 -63.665 83.980 38.375 -4.157 -215.213 0.000 0.000 -26.489 51.972 -6.920 0.000 0.000 0.000 0.000 26.896 -52.768 0.000 -62.967 16.159 0.070 0.919 0.093 + 7 -74.081 140.119 -281.725 -70.433 84.094 39.232 2.004 -208.994 0.000 0.000 -32.843 47.626 -4.331 0.000 0.000 0.000 0.000 26.896 -23.319 0.000 -66.799 17.050 0.070 0.893 0.133 + 10 -74.637 144.361 -295.048 -73.302 88.952 43.371 -1.359 -213.008 0.000 0.000 -21.006 55.111 -10.101 0.000 0.000 0.000 0.000 26.896 -43.073 0.000 -65.456 15.712 0.116 0.875 0.104 diff --git a/examples/unres/new/MULTCONF/cx/md_MD000.cx b/examples/unres/new/MULTCONF/cx/md_MD000.cx new file mode 100644 index 0000000..aff0094 Binary files /dev/null and b/examples/unres/new/MULTCONF/cx/md_MD000.cx differ diff --git a/examples/unres/new/MULTCONF/cx/start_eval.pbs b/examples/unres/new/MULTCONF/cx/start_eval.pbs new file mode 100755 index 0000000..482738d --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/start_eval.pbs @@ -0,0 +1,11 @@ +#PBS -N unres_multconf +#PBS -q special +#PBS -l nodes=1:ppn=1:q9400 + +set NPROCS=`cat $PBS_NODEFILE | wc -l` + +cd $PBS_O_WORKDIR + +/users/local/mpich-1.2.7p1_intel-10.1_em64_ssh/bin/mpirun -machinefile $PBS_NODEFILE -np $NPROCS \ +-p4wd $PBS_O_WORKDIR $PBS_O_WORKDIR/unres_eval.csh + diff --git a/examples/unres/new/MULTCONF/cx/start_min.pbs b/examples/unres/new/MULTCONF/cx/start_min.pbs new file mode 100755 index 0000000..821a420 --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/start_min.pbs @@ -0,0 +1,11 @@ +#PBS -N unres_multconf +#PBS -q special +#PBS -l nodes=1:ppn=4:q9400 + +set NPROCS=`cat $PBS_NODEFILE | wc -l` + +cd $PBS_O_WORKDIR + +/users/local/mpich-1.2.7p1_intel-10.1_em64_ssh/bin/mpirun -machinefile $PBS_NODEFILE -np $NPROCS \ +-p4wd $PBS_O_WORKDIR $PBS_O_WORKDIR/unres_min.csh + diff --git a/examples/unres/new/MULTCONF/cx/unres_eval.csh b/examples/unres/new/MULTCONF/cx/unres_eval.csh new file mode 100755 index 0000000..0f7add1 --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/unres_eval.csh @@ -0,0 +1,24 @@ +#!/bin/csh +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1bdd_eval +setenv OUT1FILE NO +#----------------------------------------------------------------------------- +setenv UNRES_BIN /users/czarek/UNRES/GIT/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe +#----------------------------------------------------------------------------- +setenv DD /users/czarek/UNRES/GIT/unres/PARAM +setenv BONDPAR $DD/bond.parm +setenv THETPAR $DD/thetaml.5parm +setenv ROTPAR $DD/scgauss.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +setenv SCCORPAR $DD/sccor_pdb_shelly.dat +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +setenv PRINT_PARM NO +#----------------------------------------------------------------------------- + +$UNRES_BIN $* diff --git a/examples/unres/new/MULTCONF/cx/unres_eval_serial.csh b/examples/unres/new/MULTCONF/cx/unres_eval_serial.csh new file mode 100755 index 0000000..48ee3c7 --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/unres_eval_serial.csh @@ -0,0 +1,24 @@ +#!/bin/csh +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1bdd_eval +setenv OUT1FILE NO +#----------------------------------------------------------------------------- +setenv UNRES_BIN /users/czarek/UNRES/GIT/unres/bin/unres/MD/unres_ifort_single_GAB.exe +#----------------------------------------------------------------------------- +setenv DD /users/czarek/UNRES/GIT/unres/PARAM +setenv BONDPAR $DD/bond.parm +setenv THETPAR $DD/thetaml.5parm +setenv ROTPAR $DD/scgauss.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +setenv SCCORPAR $DD/sccor_pdb_shelly.dat +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +setenv PRINT_PARM NO +#----------------------------------------------------------------------------- + +$UNRES_BIN $* diff --git a/examples/unres/new/MULTCONF/cx/unres_min.csh b/examples/unres/new/MULTCONF/cx/unres_min.csh new file mode 100755 index 0000000..14a3f81 --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/unres_min.csh @@ -0,0 +1,24 @@ +#!/bin/csh +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1bdd_min +setenv OUT1FILE NO +#----------------------------------------------------------------------------- +setenv UNRES_BIN /users/czarek/UNRES/GIT/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe +#----------------------------------------------------------------------------- +setenv DD /users/czarek/UNRES/GIT/unres/PARAM +setenv BONDPAR $DD/bond.parm +setenv THETPAR $DD/thetaml.5parm +setenv ROTPAR $DD/scgauss.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +setenv SCCORPAR $DD/sccor_pdb_shelly.dat +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +setenv PRINT_PARM NO +#----------------------------------------------------------------------------- + +$UNRES_BIN $* diff --git a/examples/unres/new/MULTCONF/cx/unres_min_serial.csh b/examples/unres/new/MULTCONF/cx/unres_min_serial.csh new file mode 100755 index 0000000..de91ab4 --- /dev/null +++ b/examples/unres/new/MULTCONF/cx/unres_min_serial.csh @@ -0,0 +1,24 @@ +#!/bin/csh +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1bdd_min +setenv OUT1FILE NO +#----------------------------------------------------------------------------- +setenv UNRES_BIN /users/czarek/UNRES/GIT/unres/bin/unres/MD/unres_ifort_single_GAB.exe +#----------------------------------------------------------------------------- +setenv DD /users/czarek/UNRES/GIT/unres/PARAM +setenv BONDPAR $DD/bond.parm +setenv THETPAR $DD/thetaml.5parm +setenv ROTPAR $DD/scgauss.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +setenv SCCORPAR $DD/sccor_pdb_shelly.dat +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +setenv PRINT_PARM NO +#----------------------------------------------------------------------------- + +$UNRES_BIN $* diff --git a/examples/unres/new/MULTCONF/int/1aoy_min.out_GB b/examples/unres/new/MULTCONF/int/1aoy_min.out_GB new file mode 100644 index 0000000..aba79df --- /dev/null +++ b/examples/unres/new/MULTCONF/int/1aoy_min.out_GB @@ -0,0 +1,805 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1aoy_min.inp + Output file : 1aoy_min.out_GB + + Sidechain potential file : + /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16- + 10-8k + SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm + Electrostatic potential file : + /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/czarek/UNRES/GIT/unres/PARAM/sccor_pdb_shelly.dat + Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm + Bending parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm + Rotamer parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm + Threading database : + /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 3.1 build 27 + compiled Fri Oct 5 13:10:24 2012 + compiled by czarek@piasek3 + OS name: Linux + OS release: 2.6.32-42-generic + OS version: #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012 + flags: + FC = ifort + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + CC = cc + CFLAGS = -DLINUX -DPGI -c + OPT = -O3 -ip -w + LIBS = -Lxdrf -lxdrf + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_si... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + ran_num 0.930227314089531 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 0 +Library routine used to diagonalize matrices. + +******************************************************************************** + Options in energy minimization: +******************************************************************************** +MaxMin: 2000 MaxFun: 3000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04 + +Energy-term weights (unscaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 SS_DEPTH -7.39571661678271 + HT 0.000000000000000E+000 +PDB data will be read from file native.pdb + Nres: 66 +Backbone and SC coordinates as read from the PDB + 1 21 D -16.309 1.688 -2.582 -16.309 1.688 -2.582 + 2 13 GLN -14.237 -0.233 0.024 -13.329 -2.478 -1.370 + 3 15 GLU -13.142 3.240 1.229 -15.062 5.248 0.948 + 4 15 GLU -11.070 1.319 3.835 -11.736 1.182 6.069 + 5 5 LEU -8.746 -0.695 1.565 -8.382 -2.246 0.216 + 6 6 VAL -7.565 2.726 0.297 -8.204 3.623 -0.690 + 7 19 LYS -6.781 4.350 3.703 -8.097 3.632 6.171 + 8 9 ALA -5.100 1.133 4.800 -5.457 0.459 4.842 + 9 3 PHE -3.074 0.840 1.534 -2.216 0.062 -1.209 + 10 19 LYS -1.718 4.432 1.598 -2.926 6.261 0.150 + 11 9 ALA -1.008 4.156 5.359 -1.530 4.006 5.894 + 12 5 LEU 0.932 0.838 5.078 -0.091 -0.942 5.176 + 13 5 LEU 3.201 2.333 2.390 2.359 2.035 0.462 + 14 19 LYS 3.722 5.651 4.228 2.011 8.138 3.572 + 15 15 GLU 4.889 3.695 7.339 3.014 2.255 8.839 + 16 15 GLU 7.952 2.536 5.280 9.227 5.009 4.955 + 17 19 LYS 8.107 -1.170 6.208 6.887 -3.146 8.081 + 18 3 PHE 6.988 -3.256 3.193 4.409 -3.311 4.506 + 19 12 SER 9.713 -4.027 0.642 10.555 -4.936 0.987 + 20 12 SER 7.481 -5.760 -1.956 7.823 -6.965 -1.668 + 21 13 GLN 3.881 -6.254 -3.192 3.908 -6.241 -6.014 + 22 10 GLY 3.381 -9.715 -1.630 3.381 -9.715 -1.630 + 23 15 GLU 4.541 -8.211 1.698 7.003 -7.296 2.662 + 24 4 ILE 1.687 -5.642 1.826 1.369 -3.998 0.782 + 25 6 VAL -0.672 -8.266 0.268 -0.625 -9.096 -0.962 + 26 9 ALA -0.311 -10.449 3.388 0.314 -10.853 3.556 + 27 9 ALA -0.285 -7.406 5.737 0.146 -6.785 5.638 + 28 5 LEU -3.787 -6.236 4.693 -3.728 -4.706 3.209 + 29 13 GLN -5.111 -9.810 5.218 -4.750 -11.659 3.241 + 30 15 GLU -4.063 -9.457 8.886 -1.800 -10.677 9.444 + 31 13 GLN -5.556 -5.922 9.050 -4.273 -3.666 8.295 + 32 10 GLY -9.043 -7.028 7.983 -9.043 -7.028 7.983 + 33 3 PHE -9.236 -7.443 4.186 -8.648 -4.530 4.349 + 34 16 ASP -10.085 -10.878 2.746 -10.576 -11.938 4.336 + 35 14 ASN -10.366 -9.355 -0.749 -11.669 -8.620 -2.061 + 36 4 ILE -6.666 -8.815 -1.521 -5.735 -7.527 -0.740 + 37 14 ASN -4.112 -10.531 -3.790 -5.331 -10.719 -5.404 + 38 13 GLN -0.839 -9.851 -5.697 1.438 -11.095 -6.768 + 39 12 SER -2.831 -8.353 -8.619 -3.400 -8.824 -9.661 + 40 19 LYS -4.847 -6.064 -6.268 -7.573 -6.010 -5.771 + 41 6 VAL -1.629 -4.811 -4.621 -0.876 -5.364 -3.479 + 42 12 SER 0.308 -4.380 -7.908 0.239 -5.402 -8.672 + 43 18 ARG -2.731 -2.580 -9.403 -6.011 -4.224 -10.572 + 44 2 MET -3.067 -0.279 -6.357 -4.807 -0.653 -4.435 + 45 5 LEU 0.702 0.517 -6.486 2.219 -0.659 -5.555 + 46 11 THR 0.427 1.623 -10.137 0.605 0.736 -11.300 + 47 19 LYS -3.011 3.276 -9.570 -5.552 3.837 -8.502 + 48 3 PHE -2.009 5.280 -6.459 -3.886 4.123 -4.435 + 49 10 GLY 1.542 5.816 -7.773 1.542 5.816 -7.773 + 50 9 ALA 3.792 4.575 -4.952 3.646 3.966 -4.515 + 51 6 VAL 7.622 4.751 -5.047 7.847 6.219 -5.021 + 52 18 ARG 10.428 2.424 -3.849 11.262 -0.883 -4.920 + 53 11 THR 12.904 4.377 -1.669 12.091 5.585 -1.446 + 54 18 ARG 15.633 3.865 0.946 18.657 5.665 0.476 + 55 14 ASN 14.264 4.252 4.509 13.957 2.420 5.346 + 56 9 ALA 16.059 5.178 7.773 15.732 5.188 8.463 + 57 19 LYS 18.245 2.019 7.568 17.066 1.010 9.995 + 58 2 MET 18.831 2.221 3.772 21.357 2.292 4.155 + 59 15 GLU 16.237 -0.535 3.103 15.774 -2.269 5.202 + 60 2 MET 14.551 -0.156 -0.310 15.668 0.539 -1.836 + 61 6 VAL 10.872 -0.175 0.734 10.898 -0.113 2.210 + 62 8 TYR 7.591 1.054 -0.763 6.627 -0.936 -3.346 + 63 1 CYS 6.468 4.552 0.283 7.523 5.455 0.202 + 64 5 LEU 4.018 7.228 -0.855 1.922 7.134 -0.884 + 65 20 PRO 5.035 10.521 -2.593 4.654 9.728 -3.703 + 66 9 ALA 2.971 13.760 -2.518 3.081 14.361 -2.973 + 67 21 D 3.988 17.053 -4.256 3.988 17.053 -4.256 +nsup= 65 nstart_sup= 2 + ITEL + 1 21 0 + 2 13 1 + 3 15 1 + 4 15 1 + 5 5 1 + 6 6 1 + 7 19 1 + 8 9 1 + 9 3 1 + 10 19 1 + 11 9 1 + 12 5 1 + 13 5 1 + 14 19 1 + 15 15 1 + 16 15 1 + 17 19 1 + 18 3 1 + 19 12 1 + 20 12 1 + 21 13 1 + 22 10 1 + 23 15 1 + 24 4 1 + 25 6 1 + 26 9 1 + 27 9 1 + 28 5 1 + 29 13 1 + 30 15 1 + 31 13 1 + 32 10 1 + 33 3 1 + 34 16 1 + 35 14 1 + 36 4 1 + 37 14 1 + 38 13 1 + 39 12 1 + 40 19 1 + 41 6 1 + 42 12 1 + 43 18 1 + 44 2 1 + 45 5 1 + 46 11 1 + 47 19 1 + 48 3 1 + 49 10 1 + 50 9 1 + 51 6 1 + 52 18 1 + 53 11 1 + 54 18 1 + 55 14 1 + 56 9 1 + 57 19 1 + 58 2 1 + 59 15 1 + 60 2 1 + 61 6 1 + 62 8 1 + 63 1 1 + 64 5 2 + 65 20 1 + 66 9 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +GLN 2 -180.0 180.0 +GLU 3 -180.0 180.0 +GLU 4 -180.0 180.0 +LEU 5 -180.0 180.0 +VAL 6 -180.0 180.0 +LYS 7 -180.0 180.0 +ALA 8 -180.0 180.0 +PHE 9 -180.0 180.0 +LYS 10 -180.0 180.0 +ALA 11 -180.0 180.0 +LEU 12 -180.0 180.0 +LEU 13 -180.0 180.0 +LYS 14 -180.0 180.0 +GLU 15 -180.0 180.0 +GLU 16 -180.0 180.0 +LYS 17 -180.0 180.0 +PHE 18 -180.0 180.0 +SER 19 -180.0 180.0 +SER 20 -180.0 180.0 +GLN 21 -180.0 180.0 +GLY 22 -180.0 180.0 +GLU 23 -180.0 180.0 +ILE 24 -180.0 180.0 +VAL 25 -180.0 180.0 +ALA 26 -180.0 180.0 +ALA 27 -180.0 180.0 +LEU 28 -180.0 180.0 +GLN 29 -180.0 180.0 +GLU 30 -180.0 180.0 +GLN 31 -180.0 180.0 +GLY 32 -180.0 180.0 +PHE 33 -180.0 180.0 +ASP 34 -180.0 180.0 +ASN 35 -180.0 180.0 +ILE 36 -180.0 180.0 +ASN 37 -180.0 180.0 +GLN 38 -180.0 180.0 +SER 39 -180.0 180.0 +LYS 40 -180.0 180.0 +VAL 41 -180.0 180.0 +SER 42 -180.0 180.0 +ARG 43 -180.0 180.0 +MET 44 -180.0 180.0 +LEU 45 -180.0 180.0 +THR 46 -180.0 180.0 +LYS 47 -180.0 180.0 +PHE 48 -180.0 180.0 +GLY 49 -180.0 180.0 +ALA 50 -180.0 180.0 +VAL 51 -180.0 180.0 +ARG 52 -180.0 180.0 +THR 53 -180.0 180.0 +ARG 54 -180.0 180.0 +ASN 55 -180.0 180.0 +ALA 56 -180.0 180.0 +LYS 57 -180.0 180.0 +MET 58 -180.0 180.0 +GLU 59 -180.0 180.0 +MET 60 -180.0 180.0 +VAL 61 -180.0 180.0 +TYR 62 -180.0 180.0 +CYS 63 -180.0 180.0 +LEU 64 -180.0 180.0 +PRO 65 -180.0 180.0 +ALA 66 -180.0 180.0 +D 67 -180.0 180.0 +nsup= 65 + nsup= 65 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 66 + IZ_SC= 0 + Contact order: 0.253316749585406 + Shifting contacts: 2 2 + 1 LEU 5 GLN 2 + 2 LYS 7 GLU 4 + 3 ALA 8 LEU 5 + 4 ALA 11 ALA 8 + 5 LEU 12 ALA 8 + 6 LEU 13 PHE 9 + 7 GLU 15 LEU 12 + 8 PHE 18 LEU 12 + 9 GLU 23 PHE 18 + 10 GLU 23 SER 19 + 11 GLU 23 SER 20 + 12 ILE 24 PHE 9 + 13 ILE 24 LEU 12 + 14 ILE 24 LEU 13 + 15 ILE 24 PHE 18 + 16 VAL 25 GLY 22 + 17 ALA 27 LEU 12 + 18 ALA 27 PHE 18 + 19 ALA 27 ILE 24 + 20 LEU 28 LEU 5 + 21 LEU 28 ALA 8 + 22 LEU 28 LEU 12 + 23 LEU 28 ILE 24 + 24 GLN 29 ALA 26 + 25 GLN 31 LEU 12 + 26 GLN 31 LEU 28 + 27 PHE 33 LEU 5 + 28 PHE 33 ALA 8 + 29 PHE 33 LEU 28 + 30 ILE 36 LEU 5 + 31 ILE 36 VAL 25 + 32 ILE 36 LEU 28 + 33 ILE 36 GLN 29 + 34 GLN 38 GLN 21 + 35 LYS 40 ILE 36 + 36 LYS 40 ASN 37 + 37 VAL 41 PHE 9 + 38 VAL 41 GLN 21 + 39 VAL 41 ILE 24 + 40 VAL 41 VAL 25 + 41 VAL 41 ILE 36 + 42 SER 42 GLN 21 + 43 SER 42 SER 39 + 44 MET 44 LEU 5 + 45 MET 44 PHE 9 + 46 LEU 45 PHE 9 + 47 LEU 45 LEU 13 + 48 LEU 45 GLN 21 + 49 LEU 45 VAL 41 + 50 LEU 45 SER 42 + 51 PHE 48 VAL 6 + 52 PHE 48 PHE 9 + 53 PHE 48 LYS 10 + 54 PHE 48 MET 44 + 55 ALA 50 LEU 13 + 56 ALA 50 LEU 45 + 57 ASN 55 GLU 16 + 58 GLU 59 ASN 55 + 59 MET 60 ARG 52 + 60 VAL 61 SER 19 + 61 VAL 61 ASN 55 + 62 TYR 62 LEU 45 + 63 TYR 62 ARG 52 + 64 CYS 63 LEU 13 + 65 CYS 63 GLU 16 + 66 CYS 63 VAL 51 + 67 CYS 63 THR 53 + 68 LEU 64 LYS 10 + 69 LEU 64 LEU 13 + 70 LEU 64 LYS 14 + 71 LEU 64 ALA 50 + 72 PRO 65 VAL 51 +intinname +1aoy_csa_GB000.int + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +GLN 2 3.800 0.000 0.000 2.240 134.341 -124.887 +GLU 3 3.800 85.088 0.000 2.254 145.984 -119.712 +GLU 4 3.800 85.088 -180.000 2.254 165.761 -119.383 +LEU 5 3.800 100.862 61.029 1.939 150.012 -43.998 +VAL 6 3.800 85.042 60.101 1.410 143.527 -76.712 +LYS 7 3.800 98.415 51.719 2.541 102.244 -53.662 +ALA 8 3.800 89.333 43.772 0.743 124.673 -73.856 +PHE 9 3.800 93.002 47.600 2.299 145.839 -17.616 +LYS 10 3.800 95.761 50.088 2.541 145.353 -103.968 +ALA 11 3.800 90.825 42.865 0.743 126.329 -72.874 +LEU 12 3.800 94.796 50.779 1.939 145.616 -102.635 +LEU 13 3.800 90.765 52.347 1.939 135.062 -104.680 +LYS 14 3.800 94.712 44.257 2.541 153.069 -110.877 +GLU 15 3.800 89.364 54.034 2.254 143.083 -101.827 +GLU 16 3.800 87.833 65.911 2.254 143.650 -140.617 +LYS 17 3.800 101.146 -136.156 2.541 132.944 -50.123 +PHE 18 3.800 108.949 108.066 2.299 142.643 176.338 +SER 19 3.800 115.328 84.879 1.150 120.744 -81.597 +SER 20 3.800 97.388 -174.849 1.150 122.149 -92.963 +GLN 21 3.800 145.229 19.035 2.240 122.899 -94.618 +GLY 22 3.800 96.167 -102.179 0.000 0.000 0.000 +GLU 23 3.800 87.708 52.129 2.254 144.881 -71.230 +ILE 24 3.800 93.813 60.495 1.776 129.903 -67.944 +VAL 25 3.800 89.196 36.496 1.410 137.929 -68.865 +ALA 26 3.800 90.061 64.876 0.743 127.392 -75.856 +ALA 27 3.800 92.711 37.778 0.743 125.959 -73.533 +LEU 28 3.800 93.953 60.852 1.939 144.428 -118.273 +GLN 29 3.800 89.639 49.049 2.240 146.235 -107.818 +GLU 30 3.800 87.187 61.120 2.254 145.032 -115.829 +GLN 31 3.800 91.109 44.322 2.240 149.438 -92.025 +GLY 32 3.800 94.394 56.746 0.000 0.000 0.000 +PHE 33 3.800 110.834 -80.743 2.299 139.568 176.940 +ASP 34 3.800 118.883 119.108 1.709 145.744 -151.055 +ASN 35 3.800 90.156 171.891 1.684 165.457 -24.707 +ILE 36 3.800 99.786 74.292 1.776 171.076 -2.676 +ASN 37 3.800 134.742 106.179 1.684 111.842 -90.686 +GLN 38 3.800 141.528 154.314 2.240 141.482 -55.701 +SER 39 3.800 90.276 -83.188 1.150 149.270 -72.325 +LYS 40 3.800 92.229 49.958 2.541 169.764 -115.140 +VAL 41 3.800 90.983 50.412 1.410 143.767 -77.293 +SER 42 3.800 95.311 43.548 1.150 110.306 -77.022 +ARG 43 3.800 89.235 46.977 3.020 137.190 -80.014 +MET 44 3.800 92.375 48.901 2.142 153.603 -103.522 +LEU 45 3.800 90.668 48.245 1.939 148.604 -94.635 +THR 46 3.800 91.224 54.604 1.393 139.687 -84.515 +LYS 47 3.800 92.734 37.794 2.541 125.280 -22.637 +PHE 48 3.800 96.336 49.291 2.299 139.267 -136.897 +GLY 49 3.800 92.128 34.111 0.000 0.000 0.000 +ALA 50 3.800 104.355 -126.423 0.743 149.390 -68.581 +VAL 51 3.800 123.753 -177.197 1.410 150.382 -108.385 +ARG 52 3.800 134.004 -142.309 3.020 169.545 -60.351 +THR 53 3.800 109.931 -128.122 1.393 146.483 -104.053 +ARG 54 3.800 141.590 160.792 3.020 137.298 -86.171 +ASN 55 3.800 111.584 -96.038 1.684 109.666 -76.240 +ALA 56 3.800 130.331 -155.911 0.743 128.684 -76.112 +LYS 57 3.800 91.279 -62.702 2.541 133.320 -146.864 +MET 58 3.800 95.511 40.432 2.142 121.009 -125.157 +GLU 59 3.800 91.794 -102.279 2.254 170.731 -151.508 +MET 60 3.800 112.439 150.822 2.142 160.522 122.577 +VAL 61 3.800 100.366 -126.173 1.410 150.183 -98.626 +TYR 62 3.800 136.018 157.820 2.484 163.623 129.853 +CYS 63 3.800 116.166 -93.286 1.237 121.668 -77.637 +LEU 64 3.800 138.758 163.693 1.939 167.831 30.516 +PRO 65 3.800 124.430 -106.601 1.345 99.123 -107.923 +ALA 66 3.800 124.679 -154.465 0.743 64.215 12.653 +D 67 3.800 124.679 -180.000 0.000 0.000 0.000 +Energy minimization of multiple conformations calculation. + +Conformations will be energy-minimized. +******************************************************************************** + + +Conformation # 1 + +Virtual-chain energies: + +EVDW= -1.950773E+02 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 2.200117E+02 WEIGHT= 1.593040D+00 (SC-p) +EES= -4.821837E+02 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -7.897914E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.285237E+02 WEIGHT= 1.138730D+00 (bending) +ESC= 1.024069E+02 WEIGHT= 1.625800D-01 (SC local) +ETORS= 6.991759E+01 WEIGHT= 1.985990D+00 (torsional) +ETORSD= 6.977420E-01 WEIGHT= 1.570690D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -3.747139E+02 WEIGHT= 4.288700D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -1.478824E+01 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 9.770645E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= -3.893185E+00 WEIGHT= 6.623000D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -2.578713E+02 (total) +RMS deviation from the reference structure: 8.345 + % of native contacts: 36.111 + % of nonnative contacts: 72.340 + contact order: 0.223 + +Conformation # 2 + +Virtual-chain energies: + +EVDW= -1.889289E+02 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 2.223562E+02 WEIGHT= 1.593040D+00 (SC-p) +EES= -4.861046E+02 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -5.984500E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.188381E+02 WEIGHT= 1.138730D+00 (bending) +ESC= 1.036628E+02 WEIGHT= 1.625800D-01 (SC local) +ETORS= 6.883954E+01 WEIGHT= 1.985990D+00 (torsional) +ETORSD= -9.350037E-01 WEIGHT= 1.570690D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -3.816954E+02 WEIGHT= 4.288700D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -1.398784E+01 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 9.556710E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= -4.591700E+00 WEIGHT= 6.623000D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -2.468579E+02 (total) +RMS deviation from the reference structure: 8.613 + % of native contacts: 37.500 + % of nonnative contacts: 70.330 + contact order: 0.205 + +Conformation # 3 + +Virtual-chain energies: + +EVDW= -2.025253E+02 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 2.207973E+02 WEIGHT= 1.593040D+00 (SC-p) +EES= -4.772412E+02 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -5.871014E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.275416E+02 WEIGHT= 1.138730D+00 (bending) +ESC= 9.900208E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 6.889256E+01 WEIGHT= 1.985990D+00 (torsional) +ETORSD= 9.879286E-01 WEIGHT= 1.570690D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -3.702046E+02 WEIGHT= 4.288700D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -1.673449E+01 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 9.559172E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= -3.025979E+00 WEIGHT= 6.623000D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -2.632421E+02 (total) +RMS deviation from the reference structure: 9.586 + % of native contacts: 38.889 + % of nonnative contacts: 71.429 + contact order: 0.201 + +Conformation # 4 + +Virtual-chain energies: + +EVDW= -1.804030E+02 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 2.086844E+02 WEIGHT= 1.593040D+00 (SC-p) +EES= -4.545210E+02 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -5.537011E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.151040E+02 WEIGHT= 1.138730D+00 (bending) +ESC= 7.566593E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 6.393008E+01 WEIGHT= 1.985990D+00 (torsional) +ETORSD= -1.326052E+00 WEIGHT= 1.570690D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -3.560582E+02 WEIGHT= 4.288700D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -2.086509E+01 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 8.992008E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= 1.609667E+00 WEIGHT= 6.623000D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -2.401945E+02 (total) +RMS deviation from the reference structure: 3.509 + % of native contacts: 41.667 + % of nonnative contacts: 66.292 + contact order: 0.169 + +Conformation # 5 + +Virtual-chain energies: + +EVDW= -1.985736E+02 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 2.142956E+02 WEIGHT= 1.593040D+00 (SC-p) +EES= -4.610600E+02 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -6.559657E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.217429E+02 WEIGHT= 1.138730D+00 (bending) +ESC= 1.228255E+02 WEIGHT= 1.625800D-01 (SC local) +ETORS= 6.663723E+01 WEIGHT= 1.985990D+00 (torsional) +ETORSD= 3.828575E-02 WEIGHT= 1.570690D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -3.572910E+02 WEIGHT= 4.288700D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -1.125987E+01 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 9.185228E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= 7.938046E-01 WEIGHT= 6.623000D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -2.503191E+02 (total) +RMS deviation from the reference structure: 7.896 + % of native contacts: 44.444 + % of nonnative contacts: 66.667 + contact order: 0.210 + +Conformation # 6 + +Virtual-chain energies: + +EVDW= -1.855299E+02 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 2.047763E+02 WEIGHT= 1.593040D+00 (SC-p) +EES= -4.458969E+02 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -6.717730E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.202097E+02 WEIGHT= 1.138730D+00 (bending) +ESC= 1.099791E+02 WEIGHT= 1.625800D-01 (SC local) +ETORS= 6.516009E+01 WEIGHT= 1.985990D+00 (torsional) +ETORSD= 1.395942E+00 WEIGHT= 1.570690D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -3.441824E+02 WEIGHT= 4.288700D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -4.663775E+00 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 9.203145E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= -1.302866E+00 WEIGHT= 6.623000D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -2.327219E+02 (total) +RMS deviation from the reference structure: 7.979 + % of native contacts: 40.278 + % of nonnative contacts: 69.149 + contact order: 0.172 + +Conformation # 7 + +Virtual-chain energies: + +EVDW= -1.966566E+02 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 2.181452E+02 WEIGHT= 1.593040D+00 (SC-p) +EES= -4.698446E+02 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -6.333920E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.275573E+02 WEIGHT= 1.138730D+00 (bending) +ESC= 9.554613E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 6.902895E+01 WEIGHT= 1.985990D+00 (torsional) +ETORSD= 1.461315E+00 WEIGHT= 1.570690D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -3.629247E+02 WEIGHT= 4.288700D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -1.918248E+01 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 9.282399E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= -3.870744E+00 WEIGHT= 6.623000D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -2.568281E+02 (total) +RMS deviation from the reference structure: 9.462 + % of native contacts: 41.667 + % of nonnative contacts: 67.742 + contact order: 0.217 + +Conformation # 8 + +Virtual-chain energies: + +EVDW= -1.823739E+02 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 2.177241E+02 WEIGHT= 1.593040D+00 (SC-p) +EES= -4.926537E+02 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -3.432142E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.178125E+02 WEIGHT= 1.138730D+00 (bending) +ESC= 1.100625E+02 WEIGHT= 1.625800D-01 (SC local) +ETORS= 7.071645E+01 WEIGHT= 1.985990D+00 (torsional) +ETORSD= -1.844992E+00 WEIGHT= 1.570690D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -3.849932E+02 WEIGHT= 4.288700D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -2.252925E+01 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 9.859874E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= -4.987017E+00 WEIGHT= 6.623000D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -2.405763E+02 (total) +RMS deviation from the reference structure: 9.817 + % of native contacts: 41.667 + % of nonnative contacts: 68.421 + contact order: 0.218 + +Conformation # 9 + +Virtual-chain energies: + +EVDW= -2.018807E+02 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 2.104872E+02 WEIGHT= 1.593040D+00 (SC-p) +EES= -4.445275E+02 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -6.527583E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.249306E+02 WEIGHT= 1.138730D+00 (bending) +ESC= 9.977502E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 6.640798E+01 WEIGHT= 1.985990D+00 (torsional) +ETORSD= 1.105203E+00 WEIGHT= 1.570690D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -3.491038E+02 WEIGHT= 4.288700D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -2.939423E+01 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 8.843816E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= -2.998692E+00 WEIGHT= 6.623000D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -2.628230E+02 (total) +RMS deviation from the reference structure: 3.563 + % of native contacts: 61.111 + % of nonnative contacts: 55.556 + contact order: 0.226 + +Conformation # 10 + +Virtual-chain energies: + +EVDW= -1.909247E+02 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 2.114043E+02 WEIGHT= 1.593040D+00 (SC-p) +EES= -4.483226E+02 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -7.708663E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.191096E+02 WEIGHT= 1.138730D+00 (bending) +ESC= 1.025618E+02 WEIGHT= 1.625800D-01 (SC local) +ETORS= 6.364075E+01 WEIGHT= 1.985990D+00 (torsional) +ETORSD= -2.470530E+00 WEIGHT= 1.570690D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -3.518511E+02 WEIGHT= 4.288700D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -1.502765E+01 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 9.078856E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= 3.929675E+00 WEIGHT= 6.623000D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -2.449490E+02 (total) +RMS deviation from the reference structure: 9.263 + % of native contacts: 44.444 + % of nonnative contacts: 64.835 + contact order: 0.200 + + +***** Computation time: 0 hours 0 minutes 45 seconds ***** diff --git a/examples/unres/new/MULTCONF/int/1aoy_min_GB.int b/examples/unres/new/MULTCONF/int/1aoy_min_GB.int new file mode 100644 index 0000000..1b2f1b4 --- /dev/null +++ b/examples/unres/new/MULTCONF/int/1aoy_min_GB.int @@ -0,0 +1,360 @@ +***** -257.871 0 + 91.7754 91.4989 90.0059 89.8563 89.0649 87.9270 89.9925 90.7450 + 90.1784 90.3342 90.1048 89.7438 91.0887 98.1371 91.3542 91.2197 + 92.2713 91.8802 91.3990 92.3109 93.4903 89.4640 90.3615 90.5452 + 91.1436 91.0292 90.7792 90.9475 91.9954 91.8393 94.6726 92.1683 + 92.2730 95.1097 127.2990 118.1113 91.1450 91.1530 90.2442 89.3422 + 88.7436 89.9639 89.9844 90.1776 92.1432 91.5773 106.8059 113.8256 + 129.0521 126.0274 110.5451 126.3053 122.2013 116.4699 92.3474 123.1218 + 92.5187 124.7438 124.5690 121.5036 119.2216 126.6586 135.0686 92.9842 + 91.6971 + 115.3936 62.4916 47.6990 53.2164 47.2544 51.3718 47.6553 44.2543 + 43.6748 48.0672 49.1500 52.2310 68.7475 -144.7274 77.4291 38.7031 + 75.2324 99.5103 -161.9756 34.3198 52.9339 56.5575 42.2377 50.0499 + 42.3431 45.0090 48.0980 45.2805 87.1830 -59.4744 101.6413 70.6155 + 28.9820 82.6478 -123.3719 -100.2696 56.3831 40.6504 54.7912 45.5103 + 48.9522 42.5072 48.4423 43.6783 55.5284 33.0923 -85.3622 -165.4292 + -167.4261 -162.4224 -173.7185 -170.6337 -159.9289 -78.2072 82.4118 -114.0174 + 118.9273 -107.4442 -177.1239 -170.6015 179.0072 -175.2343 -141.5787 81.7881 + 121.2656 159.4520 121.4847 160.6031 142.4341 111.7086 126.6296 136.2199 + 130.2601 128.5094 139.2407 148.7138 130.3254 122.3374 151.8784 121.8992 + 162.3105 119.3301 107.1298 118.1219 0.0000 141.4168 129.2358 124.5565 + 128.1971 132.4907 130.3083 125.4129 119.4836 132.7291 0.0000 128.1870 + 96.1982 102.0007 160.4591 109.3568 135.9245 117.9152 149.9838 120.7010 + 114.5001 120.0771 122.8575 135.8812 109.7465 126.0477 115.6479 0.0000 + 136.6178 131.7077 136.1579 136.2684 119.2009 146.2852 129.4579 147.6861 + 88.2515 130.7431 164.1632 171.3260 163.3938 175.4821 176.4661 123.6105 + 128.0005 + -25.7778 170.5249 29.1578 -145.2840 -75.7901 -125.5892 -75.1095 -92.3071 + -119.9276 -76.6006 -139.4483 162.8783 -117.7466 -71.5962 -62.6548 -54.2094 + -170.9039 -74.2901 -76.2360 -15.0903 0.0000 13.3224 -75.2925 -115.0279 + -75.1254 -77.5102 -142.0581 -163.5870 -111.2260 -73.7980 0.0000 -129.2576 + -82.4370 -87.5978 -135.9819 -84.1650 12.1405 -76.5034 -55.0686 -117.6916 + -74.5892 -146.8931 -48.4788 -112.1291 -104.9792 -67.9908 -89.2083 0.0000 + -86.0127 -123.9848 138.6143 -106.8731 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-85.1822 -78.9639 -145.4665 -44.0890 -85.4568 -78.2132 -76.4020 -96.5700 + -76.1624 -152.7366 -105.8325 -81.5555 -107.6011 -74.2737 -118.7600 0.0000 + -110.8683 -74.4626 48.9179 -146.4877 35.0830 -137.4033 -76.4132 -67.8666 + 16.8553 -141.1774 -51.0063 -112.3271 -94.3158 -74.9166 -83.0356 -143.1683 + -76.1551 diff --git a/examples/unres/new/MULTCONF/int/1aoy_min_GB.mol2 b/examples/unres/new/MULTCONF/int/1aoy_min_GB.mol2 new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MULTCONF/int/1aoy_min_GB.pdb b/examples/unres/new/MULTCONF/int/1aoy_min_GB.pdb new file mode 100644 index 0000000..e69de29 diff --git a/examples/unres/new/MULTCONF/int/1aoy_min_GB.stat b/examples/unres/new/MULTCONF/int/1aoy_min_GB.stat new file mode 100644 index 0000000..271bb36 --- /dev/null +++ b/examples/unres/new/MULTCONF/int/1aoy_min_GB.stat @@ -0,0 +1,13 @@ +# WSC WSCP WELEC WANG WSCLOC WTOR WTORD WCORR WCORR5 WCORR6 WEL_LOC WTURN3 WTURN4 WTURN6 SCAL14 WSTRAIN WBOND WVDWPP WSCCOR +# 1.3528E+00 1.5930E+00 7.1534E-01 1.1387E+00 1.6258E-01 1.9860E+00 1.5707E+00 4.2887E-01 0.0000E+00 0.0000E+00 1.6036E-01 1.6872E+00 6.6230E-01 0.0000E+00 0.0000E+00 4.0000E-01 1.0000E+00 1.0000E+00 1.1371E-01 0.0000E+00 +# EVDW SC-SC EVDW2 SC-p EES p-p EBE bend ESC SCloc ETORS ETORSD ECORR4 ECORR5 ECORR6 EELLO ETURN3 ETURN4 ETURN6 UCONST EVDW2_14 EHPB ESTR EVDWPP ESCCOR ETOT total RMSD nat.contact nnt.contact + 1 -195.077 220.012 -482.184 -128.524 102.407 69.918 0.698 -374.714 0.000 0.000 -14.788 97.706 -3.893 0.000 0.000 0.000 0.000 0.000 -78.979 0.000 -257.871 8.345 0.361 0.723 0.223 + 2 -188.929 222.356 -486.105 -118.838 103.663 68.840 -0.935 -381.695 0.000 0.000 -13.988 95.567 -4.592 0.000 0.000 0.000 0.000 0.000 -59.845 0.000 -246.858 8.613 0.375 0.703 0.205 + 3 -202.525 220.797 -477.241 -127.542 99.002 68.893 0.988 -370.205 0.000 0.000 -16.734 95.592 -3.026 0.000 0.000 0.000 0.000 0.000 -58.710 0.000 -263.242 9.586 0.389 0.714 0.201 + 4 -180.403 208.684 -454.521 -115.104 75.666 63.930 -1.326 -356.058 0.000 0.000 -20.865 89.920 1.610 0.000 0.000 0.000 0.000 0.000 -55.370 0.000 -240.194 3.509 0.417 0.663 0.169 + 5 -198.574 214.296 -461.060 -121.743 122.825 66.637 0.038 -357.291 0.000 0.000 -11.260 91.852 0.794 0.000 0.000 0.000 0.000 0.000 -65.597 0.000 -250.319 7.896 0.444 0.667 0.210 + 6 -185.530 204.776 -445.897 -120.210 109.979 65.160 1.396 -344.182 0.000 0.000 -4.664 92.031 -1.303 0.000 0.000 0.000 0.000 0.000 -67.177 0.000 -232.722 7.979 0.403 0.691 0.172 + 7 -196.657 218.145 -469.845 -127.557 95.546 69.029 1.461 -362.925 0.000 0.000 -19.182 92.824 -3.871 0.000 0.000 0.000 0.000 0.000 -63.339 0.000 -256.828 9.462 0.417 0.677 0.217 + 8 -182.374 217.724 -492.654 -117.813 110.063 70.716 -1.845 -384.993 0.000 0.000 -22.529 98.599 -4.987 0.000 0.000 0.000 0.000 0.000 -34.321 0.000 -240.576 9.817 0.417 0.684 0.218 + 9 -201.881 210.487 -444.528 -124.931 99.775 66.408 1.105 -349.104 0.000 0.000 -29.394 88.438 -2.999 0.000 0.000 0.000 0.000 0.000 -65.276 0.000 -262.823 3.563 0.611 0.556 0.226 + 10 -190.925 211.404 -448.323 -119.110 102.562 63.641 -2.471 -351.851 0.000 0.000 -15.028 90.789 3.930 0.000 0.000 0.000 0.000 0.000 -77.087 0.000 -244.949 9.263 0.444 0.648 0.200 diff --git a/examples/unres/new/MULTCONF/int/unres_min_serial.csh b/examples/unres/new/MULTCONF/int/unres_min_serial.csh new file mode 100755 index 0000000..a6e4690 --- /dev/null +++ b/examples/unres/new/MULTCONF/int/unres_min_serial.csh @@ -0,0 +1,24 @@ +#!/bin/csh +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1aoy_min +setenv OUT1FILE NO +#----------------------------------------------------------------------------- +setenv UNRES_BIN /users/czarek/UNRES/GIT/unres/bin/unres/MD/unres_ifort_single_GAB.exe +#----------------------------------------------------------------------------- +setenv DD /users/czarek/UNRES/GIT/unres/PARAM +setenv BONDPAR $DD/bond.parm +setenv THETPAR $DD/thetaml.5parm +setenv ROTPAR $DD/scgauss.parm +setenv TORPAR $DD/torsion_631Gdp.parm +setenv TORDPAR $DD/torsion_double_631Gdp.parm +setenv ELEPAR $DD/electr_631Gdp.parm +setenv SIDEPAR $DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +setenv SCCORPAR $DD/sccor_pdb_shelly.dat +setenv SCPPAR $DD/scp.parm +setenv PATTERN $DD/patterns.cart +setenv PRINT_PARM NO +#----------------------------------------------------------------------------- + +$UNRES_BIN $*