# 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 + 3 * sidechain + 5 * n_ca_c + 10 * bad_peptide + 5 * bystroff + 20 * soft_clashes + 2 * backbone_clashes + 80 * break + 2 * pred_alpha2k + 2 * pred_alpha04 + 2 * pred_alpha06 + 50 * 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 T0384.try3-opt2.pdb.gz 325 0.5341 1.7555 1.7563 3.0485 2.9472 3.2590 3.4782 0.1303 -4.1229 0.5138 0.1345 -0.0522 0.2542 0.1108 0.0726 0.1041 0.1511 0.1582 -0.4011 -0.6412 -0.4503 -0.1948 -0.1558 0.0000 0.0000 0.0000 146.9190 T0384.try3-opt2.repack-nonPC.pdb.gz 325 0.5511 1.7555 1.7563 3.1292 2.9948 3.2847 3.4954 0.1425 -3.9601 0.5138 0.1345 -0.0522 0.2091 0.1108 0.0726 0.1041 0.1511 0.1582 -0.3872 -0.6250 -0.4503 -0.1948 -0.1558 0.0000 0.0000 0.0000 150.1896 T0384.try3-opt1.pdb.gz 325 0.5425 1.7599 1.7512 3.0565 2.9705 3.2760 3.4831 0.1909 -4.1086 0.5392 0.1297 -0.0532 0.2393 0.0862 0.0676 0.1264 0.1794 0.1841 -0.3094 -0.6020 -0.4387 -0.1863 -0.1499 0.0000 0.0000 0.0000 153.4631 T0384.try3-opt2.gromacs0.pdb.gz 325 0.5392 1.7742 1.7957 3.0738 2.9694 3.2772 3.4806 0.1302 -2.5191 0.3518 0.2672 0.0425 0.0605 0.0462 0.0541 0.4896 0.5999 0.6065 -0.3645 -0.6461 -0.4485 -0.1927 -0.1528 0.0000 0.0000 0.0000 153.5154 T0384.try3-opt2.gromacs0.repack-nonPC.pdb.gz 325 0.5481 1.7742 1.7957 3.1178 2.9868 3.2866 3.4918 0.1208 -2.6166 0.3518 0.2672 0.0425 0.0563 0.0462 0.0541 0.4896 0.5999 0.6065 -0.3619 -0.6544 -0.4485 -0.1927 -0.1528 0.0000 0.0000 0.0000 154.5451 T0384.try2-opt2.pdb.gz 325 0.5462 1.7590 1.7464 3.0488 2.9766 3.2864 3.4845 0.1909 -4.4421 0.4698 0.1396 -0.0729 0.2367 0.0769 0.0943 0.1187 0.1663 0.1679 -0.2282 -0.5793 -0.4303 -0.1840 -0.1481 0.0000 0.0000 0.0000 158.8650 T0384.try2-opt2.repack-nonPC.pdb.gz 325 0.5551 1.7590 1.7464 3.1252 3.0210 3.3113 3.4968 0.1912 -4.4584 0.4698 0.1396 -0.0729 0.2183 0.0769 0.0943 0.1187 0.1663 0.1679 -0.2231 -0.5848 -0.4303 -0.1840 -0.1481 0.0000 0.0000 0.0000 161.2816 T0384.try1-opt2.repack-nonPC.pdb.gz 325 0.5603 1.7689 1.7693 3.1340 3.0306 3.3100 3.5089 0.0700 -4.0069 0.4872 0.1464 -0.0352 0.2208 0.0400 0.1182 0.1610 0.2300 0.2227 -0.2348 -0.6075 -0.4365 -0.1913 -0.1573 0.0000 0.0000 0.0000 163.4933 T0384.try1-opt2.pdb.gz 325 0.5583 1.7689 1.7693 3.1050 3.0010 3.3008 3.5076 0.0694 -4.3843 0.4872 0.1464 -0.0352 0.3611 0.0400 0.1182 0.1610 0.2300 0.2227 -0.2394 -0.5725 -0.4365 -0.1913 -0.1573 0.0000 0.0000 0.0000 163.9103 T0384.try2-opt1.pdb.gz 325 0.5510 1.7652 1.7483 3.1049 3.0012 3.2990 3.4922 0.1537 -4.4789 0.4613 0.1447 -0.0467 0.3257 0.0646 0.1033 0.1592 0.2132 0.2162 -0.2168 -0.5578 -0.4268 -0.1800 -0.1441 0.0000 0.0000 0.0000 164.5472 T0384.try3-opt1-scwrl.pdb.gz 325 0.5676 1.7599 1.7512 3.1893 3.0733 3.3391 3.5039 0.1532 -5.0407 0.5392 0.1297 -0.0532 0.6679 0.0862 0.0676 0.1264 0.1794 0.1841 -0.3023 -0.5714 -0.4387 -0.1863 -0.1499 0.0000 0.0000 0.0000 165.1436 T0384.try2-opt2.gromacs0.pdb.gz 325 0.5463 1.7728 1.7697 3.0837 2.9945 3.3023 3.4840 0.1896 -2.6518 0.5035 0.2592 0.0511 0.0678 0.0554 0.0598 0.4881 0.5957 0.6208 -0.2207 -0.5912 -0.4264 -0.1798 -0.1400 0.0000 0.0000 0.0000 165.2128 T0384.try1-opt2.gromacs0.pdb.gz 325 0.5602 1.7755 1.8035 3.1386 3.0164 3.3155 3.5053 0.0701 -2.7834 0.6160 0.2726 0.0121 0.0993 0.0369 0.0826 0.4920 0.6126 0.6438 -0.2356 -0.5887 -0.4388 -0.1902 -0.1539 0.0000 0.0000 0.0000 166.7765 T0384.try2-opt2.gromacs0.repack-nonPC.pdb.gz 325 0.5461 1.7728 1.7697 3.1275 3.0097 3.3328 3.4938 0.2120 -2.6557 0.5035 0.2592 0.0511 0.0651 0.0554 0.0598 0.4881 0.5957 0.6208 -0.2178 -0.5965 -0.4264 -0.1798 -0.1400 0.0000 0.0000 0.0000 166.7774 T0384.try1-opt2.gromacs0.repack-nonPC.pdb.gz 325 0.5650 1.7755 1.8035 3.1522 3.0399 3.3243 3.5038 0.0930 -2.6402 0.6160 0.2726 0.0121 0.0875 0.0369 0.0826 0.4920 0.6126 0.6438 -0.2368 -0.6060 -0.4388 -0.1902 -0.1539 0.0000 0.0000 0.0000 167.7459 T0384.try2-opt1-scwrl.pdb.gz 325 0.5697 1.7652 1.7483 3.2188 3.0958 3.3395 3.5015 0.1149 -5.0788 0.4613 0.1447 -0.0467 0.6531 0.0646 0.1033 0.1592 0.2132 0.2162 -0.2160 -0.5428 -0.4268 -0.1800 -0.1441 0.0000 0.0000 0.0000 173.8686 T0384.try1-opt1.pdb.gz 325 0.5639 1.7830 1.7793 3.1613 3.0773 3.3618 3.5291 0.0521 -3.8256 0.4082 0.1299 0.0124 0.4899 0.0123 0.1148 0.3536 0.4653 0.4998 -0.2140 -0.5612 -0.4297 -0.1853 -0.1490 0.0000 0.0000 0.0000 175.0156 T0384.try1-opt1-scwrl.pdb.gz 325 0.5721 1.7830 1.7793 3.2527 3.1191 3.3934 3.5362 0.0473 -4.1727 0.4082 0.1299 0.0124 0.7298 0.0123 0.1148 0.3536 0.4653 0.4998 -0.2162 -0.5633 -0.4297 -0.1853 -0.1490 0.0000 0.0000 0.0000 181.4811