# 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 T0315.try1-opt2.pdb.gz 257 0.5242 1.6032 1.6301 2.9801 2.8734 3.0852 3.3188 -0.7083 -5.0521 0.4887 0.1247 -0.2222 0.1168 0.0039 0.0584 0.1508 0.2037 0.1912 -0.0893 -0.6380 -0.4921 -0.1332 -0.1031 0.0000 0.0000 0.0000 145.3541 T0315.try1-opt2.repack-nonPC.pdb.gz 257 0.5151 1.6032 1.6301 3.0197 2.9262 3.1110 3.3313 -0.6956 -4.6592 0.4887 0.1247 -0.2222 0.0615 0.0039 0.0584 0.1508 0.2037 0.1912 -0.0403 -0.6458 -0.4921 -0.1332 -0.1031 0.0000 0.0000 0.0000 148.6511 T0315.try1-opt2.gromacs0.pdb.gz 257 0.5252 1.6246 1.6487 3.0040 2.9023 3.0966 3.3211 -0.7076 -3.7709 0.3155 0.2186 -0.1918 0.0250 0.0039 0.0365 0.4328 0.4936 0.4748 -0.0962 -0.6400 -0.4774 -0.1329 -0.1023 0.0000 0.0000 0.0000 152.2610 T0315.try1-opt1.pdb.gz 257 0.5262 1.6102 1.6310 2.9763 2.9238 3.1238 3.3387 -0.7116 -4.7036 0.5356 0.1161 -0.2143 0.2129 0.0078 0.0535 0.2576 0.3146 0.3035 -0.0261 -0.6005 -0.4631 -0.1183 -0.0990 0.0000 0.0000 0.0000 153.5816 T0315.try1-opt1-scwrl.pdb.gz 257 0.5369 1.6102 1.6310 3.0220 2.9992 3.1680 3.3490 -0.7402 -4.9313 0.5356 0.1161 -0.2143 0.3384 0.0078 0.0535 0.2576 0.3146 0.3035 -0.0229 -0.5842 -0.4631 -0.1183 -0.0990 0.0000 0.0000 0.0000 158.0770