# 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 + 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 T0330.try2-opt2.pdb.gz 233 0.5453 1.6976 1.7072 2.9901 2.9855 3.2495 3.4304 0.6008 -5.6948 0.2796 0.1789 -0.1171 0.2826 0.0644 0.0914 0.0681 0.1242 0.1099 -0.2295 -0.6074 -0.4687 -0.1146 -0.0838 0.0000 0.0000 0.0000 157.8183 T0330.try2-opt2.repack-nonPC.pdb.gz 233 0.5572 1.6976 1.7072 3.0178 2.9964 3.2621 3.4329 0.6018 -5.1671 0.2796 0.1789 -0.1171 0.1947 0.0644 0.0914 0.0681 0.1242 0.1099 -0.2324 -0.6294 -0.4687 -0.1146 -0.0838 0.0000 0.0000 0.0000 159.5737 T0330.try1-opt2.pdb.gz 233 0.5759 1.7425 1.7973 2.9710 3.0269 3.3285 3.5174 0.4797 -5.1231 0.3448 0.1506 0.0220 0.1888 0.0429 0.1114 0.1734 0.2036 0.1955 -0.1523 -0.5966 -0.4669 -0.1100 -0.0894 0.0000 0.0000 0.0000 164.6091 T0330.try2-opt2.gromacs0.pdb.gz 233 0.5433 1.7038 1.6831 3.0460 3.0109 3.2662 3.4356 0.5987 -3.9798 0.3819 0.2656 -0.0725 0.0745 0.0429 0.0478 0.4123 0.5098 0.4801 -0.2386 -0.6128 -0.4514 -0.1100 -0.0823 0.0000 0.0000 0.0000 165.7377 T0330.try1-opt2.repack-nonPC.pdb.gz 233 0.5668 1.7425 1.7973 2.9943 3.0686 3.3401 3.5180 0.5106 -4.6370 0.3448 0.1506 0.0220 0.1157 0.0429 0.1114 0.1734 0.2036 0.1955 -0.1539 -0.5965 -0.4669 -0.1100 -0.0894 0.0000 0.0000 0.0000 166.8452 T0330.try2-opt1-scwrl.pdb.gz 233 0.5599 1.7338 1.7264 3.1106 3.0371 3.3007 3.4477 0.5657 -5.5826 0.2410 0.1934 -0.1056 0.3529 0.0558 0.1022 0.1246 0.1827 0.1538 -0.1237 -0.5773 -0.4447 -0.1012 -0.0747 0.0000 0.0000 0.0000 167.7863 T0330.try2-opt1.pdb.gz 233 0.5577 1.7338 1.7264 3.0688 3.0344 3.3053 3.4477 0.5754 -5.5529 0.2410 0.1934 -0.1056 0.3783 0.0558 0.1022 0.1246 0.1827 0.1538 -0.1253 -0.5784 -0.4447 -0.1012 -0.0747 0.0000 0.0000 0.0000 167.7979 T0330.try1-opt2.gromacs0.pdb.gz 233 0.5795 1.7651 1.8018 3.0038 3.0397 3.3438 3.5205 0.4771 -3.5976 0.3289 0.2573 0.0604 0.0415 0.0215 0.0717 0.7337 0.8163 0.7785 -0.1576 -0.5935 -0.4468 -0.1066 -0.0860 0.0000 0.0000 0.0000 173.7990 T0330.try1-opt1.pdb.gz 233 0.5759 1.7488 1.7997 3.0496 3.0625 3.3441 3.5331 0.5369 -4.8230 0.3282 0.1414 0.0261 0.2931 0.0558 0.1263 0.3901 0.4462 0.4119 -0.0993 -0.5936 -0.4597 -0.1041 -0.0838 0.0000 0.0000 0.0000 173.9855 T0330.try1-opt1-scwrl.pdb.gz 233 0.5795 1.7488 1.7997 3.0531 3.0887 3.3540 3.5301 0.4989 -4.8562 0.3282 0.1414 0.0261 0.3942 0.0558 0.1263 0.3901 0.4462 0.4119 -0.0975 -0.5974 -0.4597 -0.1041 -0.0838 0.0000 0.0000 0.0000 176.5267 T0330.try3-opt1.pdb 233 0.5526 1.6606 1.7209 3.1503 3.1452 3.4154 3.6467 1.0327 -5.2843 0.3282 0.1602 -0.0812 0.3490 0.0815 0.1355 0.2548 0.2548 0.2480 -0.0445 -0.5133 -0.4029 -0.0928 -0.0786 0.0000 0.0000 0.0000 179.1927 T0330.try3-opt1-scwrl.pdb 233 0.5539 1.6606 1.7209 3.1704 3.1653 3.4244 3.6532 1.0279 -5.4018 0.3282 0.1602 -0.0812 0.4444 0.0815 0.1355 0.2548 0.2548 0.2480 -0.0426 -0.5088 -0.4029 -0.0928 -0.0786 0.0000 0.0000 0.0000 181.4308