# 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 T0347.try3-opt2.pdb.gz 205 0.5472 1.5872 1.6555 2.9895 3.0473 3.4464 3.6628 1.5644 -5.4994 0.2483 0.1808 -0.1479 0.1979 0.0488 0.1107 -0.0283 -0.0741 -0.0809 0.0000 -0.5992 -0.4955 -0.0890 -0.0603 0.0000 0.0000 0.0000 168.9529 T0347.try2-opt2.pdb.gz 205 0.5471 1.6640 1.7194 2.9845 3.0412 3.4452 3.6724 2.0590 -5.6286 0.2738 0.1683 -0.1626 0.2238 0.0488 0.0866 0.0219 -0.0141 -0.0192 0.0000 -0.6250 -0.5090 -0.0848 -0.0529 0.0000 0.0000 0.0000 170.1063 T0347.try3-opt2.repack-nonPC.pdb.gz 205 0.5434 1.5872 1.6555 3.0999 3.1171 3.5167 3.6786 1.5762 -5.3623 0.2483 0.1808 -0.1479 0.1527 0.0488 0.1107 -0.0283 -0.0741 -0.0809 0.0000 -0.6079 -0.4955 -0.0890 -0.0603 0.0000 0.0000 0.0000 172.8444 T0347.try2-opt1.pdb.gz 205 0.5503 1.6782 1.7271 3.0038 3.0723 3.4661 3.6840 2.2546 -5.5507 0.3014 0.1687 -0.1456 0.2795 0.0585 0.0878 0.0215 -0.0087 -0.0207 0.0000 -0.6310 -0.5081 -0.0849 -0.0512 0.0000 0.0000 0.0000 173.8954 T0347.try2-opt2.repack-nonPC.pdb.gz 205 0.5427 1.6640 1.7194 3.0900 3.1228 3.5308 3.7045 2.1722 -5.3969 0.2738 0.1683 -0.1626 0.1656 0.0488 0.0866 0.0219 -0.0141 -0.0192 0.0000 -0.6184 -0.5090 -0.0848 -0.0529 0.0000 0.0000 0.0000 174.9546 T0347.try3-opt1.pdb.gz 205 0.5160 1.6132 1.6686 3.0231 3.0778 3.5344 3.7389 3.0034 -5.4000 0.2499 0.1742 -0.1325 0.1934 0.0488 0.0991 0.0835 0.0491 0.0341 0.0000 -0.6021 -0.4878 -0.0889 -0.0586 0.0000 0.0000 0.0000 175.1547 T0347.try1-opt2.pdb.gz 205 0.5573 1.6787 1.7478 3.0430 3.1256 3.5027 3.6941 1.5034 -5.2728 0.2276 0.1815 -0.0967 0.1924 0.0293 0.0876 0.2496 0.2525 0.2245 0.0000 -0.5398 -0.4281 -0.0778 -0.0599 0.0000 0.0000 0.0000 176.6543 T0347.try1-opt2.repack-nonPC.pdb.gz 205 0.5675 1.6787 1.7478 3.1294 3.1595 3.5539 3.7046 1.5808 -4.8370 0.2276 0.1815 -0.0967 0.1546 0.0293 0.0876 0.2496 0.2525 0.2245 0.0000 -0.5295 -0.4281 -0.0778 -0.0599 0.0000 0.0000 0.0000 181.2307 T0347.try3-opt2.gromacs0.pdb.gz 205 0.5497 1.6028 1.6740 3.0338 3.0693 3.4629 3.6628 1.5643 -3.8251 0.5277 0.2637 -0.0997 0.0747 0.0293 0.0727 0.5536 0.5087 0.4847 0.0000 -0.5849 -0.4784 -0.0842 -0.0561 0.0000 0.0000 0.0000 181.3191 T0347.try2-opt1-scwrl.pdb.gz 205 0.5694 1.6782 1.7271 3.1298 3.1527 3.5408 3.7167 2.3598 -5.8473 0.3014 0.1687 -0.1456 0.4508 0.0585 0.0878 0.0215 -0.0087 -0.0207 0.0000 -0.5640 -0.5081 -0.0849 -0.0512 0.0000 0.0000 0.0000 181.4538 T0347.try3-opt1-scwrl.pdb.gz 205 0.5365 1.6132 1.6686 3.1300 3.1871 3.6136 3.7672 3.1189 -5.7762 0.2499 0.1742 -0.1325 0.3474 0.0488 0.0991 0.0835 0.0491 0.0341 0.0000 -0.5596 -0.4878 -0.0889 -0.0586 0.0000 0.0000 0.0000 182.2222 T0347.try2-opt2.gromacs0.pdb.gz 205 0.5477 1.6870 1.7347 3.0302 3.0565 3.4632 3.6688 2.0601 -3.8682 0.4877 0.2681 -0.1340 0.0478 0.0293 0.0687 0.5491 0.5460 0.5133 0.0000 -0.6124 -0.4916 -0.0796 -0.0485 0.0000 0.0000 0.0000 182.2813 T0347.try3-opt2.gromacs0.repack-nonPC.pdb.gz 205 0.5512 1.6028 1.6740 3.1014 3.1211 3.5123 3.6786 1.6184 -3.9150 0.5277 0.2637 -0.0997 0.0546 0.0293 0.0727 0.5536 0.5087 0.4847 0.0000 -0.5746 -0.4784 -0.0842 -0.0561 0.0000 0.0000 0.0000 183.5194 T0347.try2-opt2.gromacs0.repack-nonPC.pdb.gz 205 0.5520 1.6870 1.7347 3.1285 3.1275 3.5028 3.6782 2.1275 -4.1336 0.4877 0.2681 -0.1340 0.0412 0.0293 0.0687 0.5491 0.5460 0.5133 0.0000 -0.6129 -0.4916 -0.0796 -0.0485 0.0000 0.0000 0.0000 184.5572 T0347.try1-opt1.pdb.gz 205 0.5651 1.7006 1.7420 3.0988 3.1699 3.5485 3.7157 1.5673 -5.0736 0.2221 0.1902 -0.0128 0.3049 0.0293 0.0974 0.5182 0.4932 0.4586 0.0000 -0.4994 -0.4072 -0.0692 -0.0531 0.0000 0.0000 0.0000 186.7218 T0347.chimera-renum.pdb.gz 205 0.5476 1.6782 1.7116 3.1122 3.1112 3.4369 3.6703 2.2674 -5.4644 0.2285 0.1688 -0.1432 0.8559 0.2293 0.1046 0.0559 0.0230 0.0027 0.0000 -0.6352 -0.5153 -0.0892 -0.0556 0.0000 0.0000 0.0000 187.9283 T0347.try1-opt1-scwrl.pdb.gz 205 0.5653 1.7006 1.7420 3.1397 3.1767 3.5619 3.7206 1.5704 -5.0721 0.2221 0.1902 -0.0128 0.3402 0.0293 0.0974 0.5182 0.4932 0.4586 0.0000 -0.4923 -0.4072 -0.0692 -0.0531 0.0000 0.0000 0.0000 188.4542 T0347.try1-opt2.gromacs0.pdb.gz 205 0.5600 1.6995 1.7525 3.0695 3.1345 3.5079 3.6988 1.5030 -3.7024 0.5767 0.2710 -0.0219 0.0547 0.0098 0.0579 0.8916 0.8948 0.8290 0.0000 -0.5191 -0.4057 -0.0726 -0.0556 0.0000 0.0000 0.0000 188.8848 T0347.chimera2-renum.pdb.gz 205 0.5980 1.7067 1.7447 4.0174 3.8218 4.1681 3.7848 0.1368 -5.6549 0.2290 0.1781 -0.1549 1.6336 0.1610 0.1465 0.0221 -0.0088 -0.0322 0.0000 -0.6497 -0.5153 -0.0892 -0.0556 0.0000 0.0000 0.0000 240.3854 chimera-1-2.pdb.gz 205 0.8146 2.8170 2.6467 7.7472 8.6203 8.3730 6.3383 -0.6106 -5.6358 0.2402 0.1701 -0.1466 5.9002 2.1659 0.1098 0.0123 -0.0152 -0.0368 0.0000 -0.6492 -0.5119 -0.0912 -0.0556 0.0000 0.0000 0.0000 567.4768