# 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 T0383.try3-opt2.pdb.gz 127 0.5641 1.6403 1.7588 2.9413 2.9587 3.6806 3.9553 2.8854 -6.3574 0.2125 0.0832 -0.1792 0.0682 0.0079 0.0128 0.1807 0.1559 0.2232 -0.6694 -0.7785 -0.6116 -0.0618 -0.0559 0.0000 0.0000 0.0000 156.4767 T0383.try3-opt2.repack-nonPC.pdb.gz 127 0.5645 1.6403 1.7588 3.0079 3.0058 3.7108 3.9709 2.9678 -6.3563 0.2125 0.0832 -0.1792 0.0444 0.0079 0.0128 0.1807 0.1559 0.2232 -0.6688 -0.7465 -0.6116 -0.0618 -0.0559 0.0000 0.0000 0.0000 158.8155 T0383.try3-opt1.pdb.gz 127 0.5692 1.6461 1.7538 2.9942 3.0422 3.7495 4.0104 3.1679 -6.1570 0.2295 0.0807 -0.1579 0.0958 0.0079 0.0097 0.3502 0.2801 0.3519 -0.6373 -0.7180 -0.5941 -0.0605 -0.0543 0.0000 0.0000 0.0000 164.3270 T0383.try3-opt2.gromacs0.pdb.gz 127 0.5708 1.6541 1.7780 2.9930 2.9813 3.6886 3.9585 2.8801 -5.5963 0.1391 0.1918 -0.1424 0.0175 0.0079 0.0144 0.6629 0.5812 0.6577 -0.6465 -0.7655 -0.5983 -0.0577 -0.0531 0.0000 0.0000 0.0000 165.4649 T0383.try3-opt1-scwrl.pdb.gz 127 0.5746 1.6461 1.7538 3.1074 3.0457 3.7527 4.0351 3.2057 -6.4463 0.2295 0.0807 -0.1579 0.1497 0.0079 0.0097 0.3502 0.2801 0.3519 -0.6387 -0.7009 -0.5941 -0.0605 -0.0543 0.0000 0.0000 0.0000 166.1235 T0383.try3-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5788 1.6541 1.7780 3.0547 3.0264 3.7283 3.9912 2.9852 -5.8758 0.1391 0.1918 -0.1424 0.0160 0.0079 0.0144 0.6629 0.5812 0.6577 -0.6513 -0.7352 -0.5983 -0.0577 -0.0531 0.0000 0.0000 0.0000 167.0596 T0383.try1-opt2.pdb.gz 127 0.5371 1.6937 1.6413 3.0709 3.0369 3.6159 3.8022 4.2337 -4.6116 0.4333 0.1211 -0.1186 0.2427 0.1654 0.0406 0.5137 0.5364 0.5408 3.0516 -0.5231 -0.4529 -0.2658 -0.2488 0.0000 0.0000 0.0000 188.5713 T0383.try1-opt2.repack-nonPC.pdb.gz 127 0.5507 1.6937 1.6413 3.1603 3.0472 3.6446 3.8193 4.2574 -4.3037 0.4333 0.1211 -0.1186 0.1713 0.1654 0.0406 0.5137 0.5364 0.5408 3.0564 -0.5328 -0.4529 -0.2658 -0.2488 0.0000 0.0000 0.0000 190.9991 T0383.try1-opt2.gromacs0.pdb.gz 127 0.5473 1.7188 1.6419 3.1066 3.0651 3.6241 3.8044 4.2366 -3.3641 0.2726 0.2345 -0.0570 0.0614 0.0709 0.0373 0.8623 0.8660 0.8764 3.0579 -0.5226 -0.4369 -0.2559 -0.2355 0.0000 0.0000 0.0000 197.0703 T0383.try1-opt1-scwrl.pdb.gz 127 0.5476 1.7037 1.6529 3.1364 3.0956 3.6815 3.8312 4.2466 -4.4696 0.4007 0.1054 -0.0839 0.4232 0.2126 0.0346 0.5839 0.6074 0.6139 3.0249 -0.5219 -0.4318 -0.2534 -0.2355 0.0000 0.0000 0.0000 198.4382 T0383.try1-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5455 1.7188 1.6419 3.1585 3.0886 3.6517 3.8117 4.2946 -3.1903 0.2726 0.2345 -0.0570 0.0603 0.0709 0.0373 0.8623 0.8660 0.8764 3.0402 -0.5181 -0.4369 -0.2559 -0.2355 0.0000 0.0000 0.0000 199.5502 T0383.try2-opt2.pdb.gz 127 0.5649 1.7400 1.7068 3.0609 2.9786 3.6286 3.8532 4.6210 -3.9285 0.4987 0.1173 -0.0420 0.4246 0.2520 0.0399 0.5552 0.5709 0.5797 3.2515 -0.5352 -0.4277 -0.2626 -0.2461 0.0000 0.0000 0.0000 200.1660 T0383.try1-opt1.pdb.gz 127 0.5500 1.7037 1.6529 3.1402 3.0949 3.6824 3.8362 4.2567 -4.1895 0.4007 0.1054 -0.0839 0.4516 0.2126 0.0346 0.5839 0.6074 0.6139 3.0344 -0.5253 -0.4318 -0.2534 -0.2355 0.0000 0.0000 0.0000 200.6232 T0383.try2-opt2.repack-nonPC.pdb.gz 127 0.5623 1.7400 1.7068 3.1546 3.0477 3.6636 3.8514 4.6531 -3.7283 0.4987 0.1173 -0.0420 0.3617 0.2520 0.0399 0.5552 0.5709 0.5797 3.2482 -0.5521 -0.4277 -0.2626 -0.2461 0.0000 0.0000 0.0000 203.1214 T0383.try2-opt1.pdb.gz 127 0.5712 1.7418 1.7035 3.1323 3.0304 3.6718 3.8732 4.6660 -3.7126 0.4694 0.1131 -0.0282 0.5100 0.2520 0.0445 0.6598 0.7078 0.7018 3.2469 -0.5017 -0.4041 -0.2525 -0.2233 0.0000 0.0000 0.0000 209.9721 T0383.try2-opt1-scwrl.pdb.gz 127 0.5720 1.7418 1.7035 3.1663 3.0385 3.6759 3.8813 4.6657 -3.7825 0.4694 0.1131 -0.0282 0.5605 0.2520 0.0445 0.6598 0.7078 0.7018 3.2507 -0.5214 -0.4041 -0.2525 -0.2233 0.0000 0.0000 0.0000 211.3589 T0383.try2-opt2.gromacs0.pdb.gz 127 0.5720 1.7409 1.7154 3.1043 3.0086 3.6481 3.8622 4.6278 -1.9378 0.3611 0.2799 -0.0088 0.1012 0.1890 0.0758 0.9720 1.0090 1.0036 3.2637 -0.5316 -0.4143 -0.2590 -0.2419 0.0000 0.0000 0.0000 211.6078 T0383.try2-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5616 1.7409 1.7154 3.1543 3.0490 3.6810 3.8775 4.6716 -2.3132 0.3611 0.2799 -0.0088 0.1013 0.1890 0.0758 0.9720 1.0090 1.0036 3.2680 -0.5000 -0.4143 -0.2590 -0.2419 0.0000 0.0000 0.0000 211.9932