# cost function cost = # ( 15 * wet6.5(6.5, /log(length)) + 5 * near_backbone(9.65) + 5 * way_back(8.9) + 15 * dry5(5) + 20 * dry6.5(6.5) + 15 * dry8(8) + 5 * dry12(12) + 2 * phobic_fit + 5 * sidechain + 5 * n_ca_c + 10 * bad_peptide + 5 * bystroff + 40 * soft_clashes + 2 * backbone_clashes + 100 * break + 2 * pred_alpha2k + 2 * pred_alpha04 + 2 * pred_alpha06 + 10 * constraints + 5 * hbond_geom + 10 * hbond_geom_backbone + 50 * hbond_geom_beta + 100 * hbond_geom_beta_pair + 1 * missing_atoms + 0.5 * maybe_metal ) name length wet6.5 near_backbone way_back dry5 dry6.5 dry8 dry12 phobic_fit sidechain n_ca_c bad_peptide bystroff soft_clashes backbone_clashes break pred_alpha2k pred_alpha04 pred_alpha06 constraints hbond_geom hbond_geom_backbone hbond_geom_beta hbond_geom_beta_pair missing_atoms maybe_metal cost 10S 5N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N T0342.try2-opt2.pdb.gz 188 0.5466 1.6039 1.6856 3.0738 3.1863 3.5367 3.7136 0.6711 -4.7920 0.3354 0.1509 -0.0551 0.1552 0.0691 0.0311 0.3426 0.3641 0.3645 0.2757 -0.5527 -0.4101 -0.1508 -0.1224 0.0000 0.0000 174.1013 T0342.try1-opt2.pdb.gz 188 0.5518 1.5585 1.6183 3.0501 3.0443 3.4411 3.6225 -0.0337 -4.9703 0.3372 0.1833 -0.0991 0.2178 0.0745 0.1427 0.3409 0.3887 0.3533 -0.2304 -0.5461 -0.4022 -0.1463 -0.0988 0.0000 -1.0471 177.1538 T0342.try2-opt2.repack-nonPC.pdb.gz 188 0.5422 1.6039 1.6856 3.1690 3.2605 3.5639 3.7233 0.7470 -4.5053 0.3354 0.1509 -0.0551 0.1261 0.0691 0.0311 0.3426 0.3641 0.3645 0.2869 -0.5358 -0.4101 -0.1508 -0.1224 0.0000 0.0000 178.0185 T0342.try1-opt2.repack-nonPC.pdb.gz 188 0.5528 1.5585 1.6183 3.1174 3.1023 3.4736 3.6382 0.0402 -4.8728 0.3372 0.1833 -0.0991 0.1695 0.0745 0.1427 0.3409 0.3887 0.3533 -0.2434 -0.5341 -0.4022 -0.1463 -0.0988 0.0000 -1.0471 178.5384 T0342.try2-opt2.gromacs0.pdb.gz 188 0.5485 1.6121 1.6807 3.1001 3.2024 3.5559 3.7184 0.6732 -3.4015 0.2680 0.2312 -0.0280 0.0343 0.0266 0.0385 0.8016 0.9127 0.8675 0.2814 -0.5481 -0.3941 -0.1419 -0.1151 0.0000 0.0000 182.9796 T0342.try2-opt1.pdb.gz 188 0.5674 1.6277 1.6915 3.1460 3.2541 3.5935 3.7389 0.7321 -4.2587 0.2787 0.1585 -0.0604 0.1875 0.0479 0.0522 0.5712 0.6709 0.6396 0.3632 -0.5368 -0.3934 -0.1361 -0.1066 0.0000 0.0000 188.9550 T0342.try1-opt1.pdb.gz 188 0.5633 1.5703 1.6248 3.0993 3.1102 3.4712 3.6373 0.0528 -4.3671 0.3503 0.1784 -0.0675 0.3231 0.0691 0.1311 0.5795 0.6250 0.5615 -0.2084 -0.5113 -0.3793 -0.1406 -0.0958 0.0000 -1.0470 188.9836 T0342.try1-opt2.gromacs0.pdb.gz 188 0.5539 1.5766 1.6025 3.0933 3.0697 3.4472 3.6282 -0.0428 -2.8863 0.9951 0.3199 -0.1115 0.1170 0.1702 0.1313 0.8255 0.9239 0.8423 -0.2438 -0.5324 -0.3660 -0.1269 -0.0952 0.0000 -1.0399 193.1431 T0342.try2-opt1-scwrl.pdb.gz 188 0.5642 1.6277 1.6915 3.1641 3.3574 3.5889 3.7317 0.8093 -4.7117 0.2787 0.1585 -0.0604 0.3842 0.0479 0.0522 0.5712 0.6709 0.6396 0.3660 -0.5337 -0.3934 -0.1361 -0.1066 0.0000 0.0000 196.9379 T0342.try1-opt1-scwrl.pdb.gz 188 0.5653 1.5703 1.6248 3.1260 3.2191 3.5164 3.6482 0.0659 -4.9802 0.3503 0.1784 -0.0675 0.5868 0.0691 0.1311 0.5795 0.6250 0.5615 -0.2208 -0.4990 -0.3793 -0.1406 -0.0958 0.0000 -1.0225 199.7825