# cost function cost = # ( 15 * wet6.5(6.5, /log(length)) + 5 * near_backbone(9.65) + 5 * way_back(8.9) + 20 * dry5(5) + 30 * dry6.5(6.5) + 20 * dry8(8) + 8.5 * dry12(12) + 2 * phobic_fit + 5 * sidechain + 5 * n_ca_c + 10 * bad_peptide + 5 * bystroff + 20 * soft_clashes + 2 * backbone_clashes + 50 * 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 + 1 * maybe_ssbond ) 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 maybe_ssbond 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 10N T0356.try1-opt2.pdb 186 0.5712 1.7118 1.7832 3.0801 3.1479 3.6147 3.7922 2.1012 -5.1069 0.2890 0.0955 0.0196 0.2121 0.0323 0.0154 0.4100 0.3513 0.3670 -0.1568 -0.5674 -0.4816 -0.1196 -0.0970 0.0000 0.0000 0.0000 250.2024 T0356.try1-opt2.repack-nonPC.pdb.gz 186 0.5714 1.7118 1.7832 3.1287 3.2024 3.6633 3.8280 2.2149 -4.5143 0.2890 0.0955 0.0196 0.1463 0.0323 0.0154 0.4100 0.3513 0.3670 -0.1582 -0.5430 -0.4816 -0.1196 -0.0970 0.0000 0.0000 0.0000 256.0725 T0356.try1-opt2.gromacs0.pdb.gz 186 0.5710 1.7268 1.7922 3.1216 3.1749 3.6217 3.7982 2.1036 -4.1351 0.1983 0.2149 0.0610 0.0656 0.0215 0.0084 0.7061 0.6637 0.6580 -0.1567 -0.5638 -0.4638 -0.1165 -0.0944 0.0000 0.0000 0.0000 257.0711 T0356.try1-opt1.pdb.gz 186 0.5687 1.7136 1.7925 3.1432 3.2203 3.6887 3.8378 2.2520 -4.9429 0.2756 0.0914 0.0290 0.2754 0.0323 0.0082 0.5272 0.4654 0.4685 -0.1556 -0.5607 -0.4734 -0.1180 -0.0961 0.0000 0.0000 0.0000 258.4577 T0356.try1-opt2.gromacs0.repack-nonPC.pdb.gz 186 0.5736 1.7268 1.7922 3.1549 3.2055 3.6445 3.8256 2.2489 -3.8483 0.1983 0.2149 0.0610 0.0585 0.0215 0.0084 0.7061 0.6637 0.6580 -0.1581 -0.5648 -0.4638 -0.1165 -0.0944 0.0000 0.0000 0.0000 260.9446 T0356.try1-opt1-scwrl.pdb.gz 186 0.5690 1.7136 1.7925 3.2123 3.2427 3.7021 3.8430 2.2949 -5.1515 0.2756 0.0914 0.0290 0.3555 0.0323 0.0082 0.5272 0.4654 0.4685 -0.1559 -0.5563 -0.4734 -0.1180 -0.0961 0.0000 0.0000 0.0000 261.4916 T0356.try2-opt1.pdb 186 0.5784 1.7487 1.7835 3.1317 3.1005 3.5753 3.7033 1.3995 -4.7784 0.3709 0.1467 -0.0043 0.3778 0.0806 0.0482 0.4841 0.5420 0.5229 -0.1145 -0.4520 -0.3659 -0.0933 -0.0601 0.0000 0.0000 0.0000 262.6635 T0356.try2-opt1-scwrl.pdb 186 0.5783 1.7487 1.7835 3.2377 3.1345 3.6035 3.7077 1.3945 -5.1163 0.3709 0.1467 -0.0043 0.4747 0.0806 0.0482 0.4841 0.5420 0.5229 -0.1139 -0.4540 -0.3659 -0.0933 -0.0601 0.0000 0.0000 0.0000 266.6364 1wqa_ChaniAOnly.pdb 102 0.2763 1.1868 1.0169 3.7030 4.3309 3.5473 3.4148 10.4337 0.0798 0.2696 7.9102 -0.0020 0.2588 0.3817 0.0000 0.0000 0.0000 0.0000 11.8254 -0.0376 0.0000 0.0000 0.0000 700.0000 0.0000 0.0000 1244.8363 1x7v.pdb.gz 81 0.1980 0.9052 0.7611 2.7831 3.5812 2.9752 2.7541 10.1833 -0.0264 0.2646 8.6892 -0.0053 0.4341 0.5108 0.0000 0.0000 0.0000 0.0000 15.4596 -0.0191 -0.0044 -0.0044 0.0000 826.0000 0.0000 0.0000 1355.6724 1vk8.pdb.gz 92 0.2557 1.1956 0.9235 3.1169 3.9185 3.2003 2.9835 14.5601 -0.7169 0.2389 7.9614 -0.0048 0.2984 0.3871 0.0000 0.0000 0.0000 0.0000 31.1841 -0.0353 -0.0093 -0.0046 0.0000 765.0000 0.0000 0.0000 1473.0936