--- /dev/null
+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
--- /dev/null
+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
--- /dev/null
+--------------------------------------------------------------------------------
+ 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 *****
--- /dev/null
+--------------------------------------------------------------------------------
+ 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
--- /dev/null
+# 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
--- /dev/null
+ 1 55.919 0
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+ 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
--- /dev/null
+# 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
--- /dev/null
+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
--- /dev/null
+--------------------------------------------------------------------------------
+ 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 *****
--- /dev/null
+--------------------------------------------------------------------------------
+ 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
--- /dev/null
+********************************************************************************
+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
--- /dev/null
+********************************************************************************
+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
--- /dev/null
+********************************************************************************
+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
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+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
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+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
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+SER 26 3.800 78.670 77.674 1.150 148.569 -62.492
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+ASP 30 3.800 90.104 44.188 1.709 159.160 170.142
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+LYS 43 3.800 81.541 51.111 2.541 142.418 -76.175
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+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
--- /dev/null
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--- /dev/null
+# 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
--- /dev/null
+#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
+
--- /dev/null
+#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
+
--- /dev/null
+#!/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 $*
--- /dev/null
+#!/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 $*
--- /dev/null
+#!/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 $*
--- /dev/null
+#!/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 $*
--- /dev/null
+--------------------------------------------------------------------------------
+ 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 *****
--- /dev/null
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+ 88.8646 89.0221 89.0484 89.7334 90.8935 91.3823 123.2748 114.4932
+ 92.0879 104.6848 120.8119 118.5585 92.0690 91.0133 90.7316 91.1014
+ 93.1446 94.5348 91.8386 90.6431 92.4143 93.0301 118.8589 92.7098
+ 149.4208 118.5800 113.7280 120.4682 118.8206 103.3346 91.6983 91.7631
+ 92.2409 123.4107 117.2883 129.9743 117.2225 115.6320 122.5372 92.8851
+ 91.6979
+ 78.6998 80.0011 77.2842 43.2490 52.0366 47.4362 47.0349 44.4771
+ 51.8857 47.0771 62.4862 35.0368 63.3828 15.2231 -104.3371 172.8195
+ 175.1080 97.7399 -176.3461 38.8619 54.0927 52.4411 49.5131 49.8290
+ 43.8825 52.2943 51.5954 42.0514 57.2163 -98.2979 175.8137 178.3732
+ 69.6945 -86.0961 -141.8733 -100.9336 45.5112 41.1677 57.1275 42.5687
+ 38.0472 38.1698 47.3127 53.4763 47.1610 54.3682 -80.6989 178.2277
+ -164.6569 -166.8583 -175.5447 -168.7130 -178.4380 -157.3017 89.2018 -64.8438
+ 118.2824 169.3777 -179.9125 -176.3933 -174.0060 -176.0176 -146.5245 75.1403
+ 116.4499 147.5765 123.0553 142.9630 149.9791 108.6494 125.9021 129.1495
+ 133.5981 128.7397 146.3431 136.8291 130.6335 130.5608 140.6695 115.0095
+ 171.0706 115.2118 108.3458 134.0637 0.0000 133.2966 131.6056 134.9494
+ 128.0205 131.0015 161.1608 121.7807 116.8210 133.1866 0.0000 176.4390
+ 100.4973 107.1731 167.9100 161.0099 137.9326 116.0120 130.1811 120.4947
+ 113.7624 126.7256 141.5241 148.8646 116.4468 122.3138 132.8538 0.0000
+ 124.6787 171.6700 127.3254 120.1759 107.4677 127.0256 129.4101 128.3954
+ 98.6068 151.4756 146.9374 150.2208 122.5018 150.9200 133.3018 122.0761
+ 128.3012
+ -8.2604 -179.5526 -14.7290 -97.5570 -76.7074 -126.4788 -74.8187 -126.7397
+ -120.7800 -76.9413 -27.4601 -30.1755 -123.8033 -133.3778 -107.6270 41.8432
+ 155.9108 -77.0956 -78.7021 36.4186 0.0000 -17.0346 -76.1643 -102.7788
+ -74.7294 -77.0119 -149.4067 -130.8800 -116.0052 -129.3631 0.0000 161.1826
+ -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
--- /dev/null
+# 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
--- /dev/null
+#!/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 $*
projects / unres.git / commitdiff