# 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 T0366.try1-opt2.pdb.gz 106 0.5717 1.5046 1.5398 3.1259 3.1307 3.4151 3.5456 -0.7820 -5.4828 0.3367 0.1036 -0.2730 0.0814 0.0189 0.0229 0.5119 0.5364 0.4535 -0.1601 -0.5482 -0.3901 -0.1908 -0.1286 0.0000 0.0000 0.0000 149.8085 T0366.try1-opt2.repack-nonPC.pdb.gz 106 0.5765 1.5046 1.5398 3.1730 3.2261 3.4244 3.5460 -0.7808 -5.2816 0.3367 0.1036 -0.2730 0.0787 0.0189 0.0229 0.5119 0.5364 0.4535 -0.1567 -0.5639 -0.3901 -0.1908 -0.1286 0.0000 0.0000 0.0000 153.5438 T0366.try1-opt2.gromacs0.pdb.gz 106 0.5744 1.5280 1.5388 3.1630 3.1554 3.4155 3.5442 -0.7826 -4.7348 0.2195 0.2122 -0.2553 0.0270 0.0094 0.0100 0.7852 0.8229 0.7118 -0.1607 -0.5545 -0.3757 -0.1813 -0.1232 0.0000 0.0000 0.0000 156.3274 T0366.try1-opt1.pdb.gz 106 0.5858 1.5473 1.5905 3.1685 3.2155 3.4800 3.6155 -0.7497 -5.2812 0.3479 0.1007 -0.2538 0.1253 0.0189 0.0178 0.5936 0.6115 0.5344 -0.1496 -0.5251 -0.3804 -0.1829 -0.1252 0.0000 0.0000 0.0000 157.4903 T0366.try1-opt2.gromacs0.repack-nonPC.pdb.gz 106 0.5817 1.5280 1.5388 3.1966 3.2145 3.4243 3.5476 -0.7775 -4.7809 0.2195 0.2122 -0.2553 0.0312 0.0094 0.0100 0.7852 0.8229 0.7118 -0.1545 -0.5768 -0.3757 -0.1813 -0.1232 0.0000 0.0000 0.0000 158.0875 T0366.try1-opt1-scwrl.pdb.gz 106 0.5902 1.5473 1.5905 3.2185 3.2536 3.4930 3.6205 -0.7222 -5.2219 0.3479 0.1007 -0.2538 0.1655 0.0189 0.0178 0.5936 0.6115 0.5344 -0.1485 -0.5536 -0.3804 -0.1829 -0.1252 0.0000 0.0000 0.0000 160.3115 tr366.gromacs0.repack-nonPC.pdb.gz 106 0.5441 1.6267 1.5746 3.3845 3.4718 3.7097 3.8602 0.3421 -3.3895 0.3347 0.2850 -0.3874 0.0107 0.0189 0.0733 0.8498 0.8383 0.7292 -0.0954 -0.4227 -0.2789 -0.1609 -0.0928 0.0000 0.0000 0.0000 191.2132 tr366.repack-nonPC.pdb.gz 106 0.5488 1.5990 1.5976 3.4120 3.4852 3.6821 3.8439 0.2968 -3.1013 0.5297 0.2606 -0.3836 0.0182 0.0660 0.0644 0.8141 0.8061 0.6954 -0.0898 -0.4086 -0.2813 -0.1603 -0.0934 0.0000 0.0000 0.0000 193.2186 tr366.gromacs0.pdb.gz 106 0.5799 1.6267 1.5746 3.4622 3.4715 3.7040 3.8541 0.4265 -1.5288 0.3347 0.2850 -0.3874 0.0219 0.0189 0.0733 0.8498 0.8383 0.7292 -0.0937 -0.4585 -0.2789 -0.1609 -0.0928 0.0000 0.0000 0.0000 202.3280 tr366.pdb.gz 106 0.5826 1.5990 1.5976 3.4820 3.4758 3.6959 3.8469 0.4201 -1.4445 0.5297 0.2606 -0.3836 0.0626 0.0660 0.0644 0.8141 0.8061 0.6954 -0.0901 -0.4546 -0.2813 -0.1603 -0.0934 0.0000 0.0000 0.0000 203.9982