# 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 T0374.try2-opt2.pdb.gz 160 0.5645 1.6601 1.6369 2.9682 2.9877 3.2899 3.4628 -0.5514 -4.9750 0.3525 0.1300 -0.1333 0.1685 0.0625 0.0807 0.2287 0.1147 0.0965 -0.3318 -0.5558 -0.4893 -0.2489 -0.1941 0.0000 0.0000 0.0000 137.8702 T0374.try1-opt2.pdb.gz 160 0.5832 1.5944 1.6511 2.9854 3.0341 3.3885 3.5040 -0.5382 -5.1801 0.2696 0.1289 -0.1410 0.1995 0.0437 0.0720 0.1572 0.0511 0.0347 -0.3784 -0.5841 -0.5133 -0.2406 -0.1905 0.0000 0.0000 0.0000 138.9825 T0374.try2-opt2.repack-nonPC.pdb.gz 160 0.5682 1.6601 1.6369 3.0105 3.0507 3.3202 3.4717 -0.5276 -4.8800 0.3525 0.1300 -0.1333 0.0980 0.0625 0.0807 0.2287 0.1147 0.0965 -0.3298 -0.5681 -0.4893 -0.2489 -0.1941 0.0000 0.0000 0.0000 139.3915 T0374.try1-opt2.repack-nonPC.pdb.gz 160 0.5919 1.5944 1.6511 3.0468 3.0858 3.4129 3.5130 -0.4406 -4.9846 0.2696 0.1289 -0.1410 0.1172 0.0437 0.0720 0.1572 0.0511 0.0347 -0.3623 -0.5865 -0.5133 -0.2406 -0.1905 0.0000 0.0000 0.0000 141.1554 T0374.try2-opt2.gromacs0.pdb.gz 160 0.5656 1.6393 1.6655 3.0109 3.0072 3.2883 3.4643 -0.5531 -3.4271 0.3289 0.2481 -0.1578 0.0393 0.0437 0.0553 0.6399 0.5078 0.4846 -0.3259 -0.5571 -0.4792 -0.2472 -0.1959 0.0000 0.0000 0.0000 146.1644 T0374.try1-opt1.pdb.gz 160 0.6013 1.6185 1.6648 3.0736 3.0705 3.4159 3.5424 -0.4660 -4.7694 0.2700 0.1151 -0.1109 0.2442 0.0688 0.0599 0.1702 0.0628 0.0351 -0.3727 -0.5735 -0.5008 -0.2298 -0.1829 0.0000 0.0000 0.0000 146.2453 T0374.try2-opt1.pdb.gz 160 0.5707 1.6787 1.6458 3.0283 3.0664 3.4021 3.5211 -0.3791 -4.5485 0.3518 0.1097 -0.0798 0.2132 0.0750 0.0591 0.3608 0.2229 0.1850 -0.3402 -0.5317 -0.4758 -0.2376 -0.1840 0.0000 0.0000 0.0000 147.3350 T0374.try2-opt2.gromacs0.repack-nonPC.pdb.gz 160 0.5677 1.6393 1.6655 3.0217 3.0370 3.3209 3.4864 -0.4897 -3.4723 0.3289 0.2481 -0.1578 0.0361 0.0437 0.0553 0.6399 0.5078 0.4846 -0.3186 -0.5365 -0.4792 -0.2472 -0.1959 0.0000 0.0000 0.0000 147.5670 T0374.try1-opt2.gromacs0.pdb.gz 160 0.6018 1.6141 1.6531 3.0431 3.0447 3.3954 3.5021 -0.5386 -3.7650 0.3478 0.2638 -0.1389 0.0540 0.0500 0.0679 0.4674 0.2988 0.2568 -0.3763 -0.5732 -0.4918 -0.2331 -0.1858 0.0000 0.0000 0.0000 148.9706 T0374.try1-opt2.gromacs0.repack-nonPC.pdb.gz 160 0.5908 1.6141 1.6531 3.0822 3.0949 3.4208 3.5282 -0.5109 -3.6917 0.3478 0.2638 -0.1389 0.0395 0.0500 0.0679 0.4674 0.2988 0.2568 -0.3672 -0.5561 -0.4918 -0.2331 -0.1858 0.0000 0.0000 0.0000 151.2152 T0374.try2-opt1-scwrl.pdb.gz 160 0.5848 1.6787 1.6458 3.0891 3.1514 3.4455 3.5290 -0.4474 -4.8743 0.3518 0.1097 -0.0798 0.3539 0.0750 0.0591 0.3608 0.2229 0.1850 -0.3367 -0.5456 -0.4758 -0.2376 -0.1840 0.0000 0.0000 0.0000 151.8658 T0374.try1-opt1-scwrl.pdb.gz 160 0.6107 1.6185 1.6648 3.1406 3.1540 3.4515 3.5655 -0.4988 -5.0796 0.2700 0.1151 -0.1109 0.6347 0.0688 0.0599 0.1702 0.0628 0.0351 -0.3604 -0.5838 -0.5008 -0.2298 -0.1829 0.0000 0.0000 0.0000 155.9719