# 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 + 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 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 T0289.try1-opt2.pdb.gz 98 0.5805 1.6588 1.5857 3.0987 3.0787 3.5232 3.6836 -0.3911 -5.7018 0.2711 0.2127 -0.2800 0.1935 0.0306 0.1084 0.4839 0.3972 0.3960 -0.5725 -0.5775 -0.4601 -0.2174 -0.1738 0.0000 0.0000 147.4867 T0289.try1-opt2.repack-nonPC.pdb.gz 98 0.5837 1.6588 1.5857 3.1985 3.1422 3.5516 3.7024 -0.3684 -5.1722 0.2711 0.2127 -0.2800 0.1581 0.0306 0.1084 0.4839 0.3972 0.3960 -0.5709 -0.5489 -0.4601 -0.2174 -0.1738 0.0000 0.0000 152.9634 T0289.try6-opt2.pdb 98 0.5846 1.8281 1.7846 3.0501 3.1579 3.5696 3.7721 0.4269 -5.6108 0.1944 0.2059 -0.1345 0.1555 0.0102 0.1368 0.3505 0.3098 0.3057 -0.4492 -0.5550 -0.4512 -0.2117 -0.1567 0.0000 0.0000 157.1702 T0289.try1-opt1.pdb.gz 98 0.5917 1.6730 1.5803 3.1666 3.1530 3.6130 3.7292 -0.2366 -5.4538 0.2952 0.2095 -0.2248 0.2551 0.0408 0.1078 0.6264 0.5534 0.5526 -0.5677 -0.5652 -0.4321 -0.2075 -0.1659 0.0000 0.0000 157.4976 T0289.try6-opt2.pdb.gz 98 0.5561 1.7649 1.7097 3.1195 3.1277 3.4848 3.6728 -0.2146 -4.8519 0.3438 0.2137 -0.0470 0.2863 0.0204 0.1125 0.4862 0.5485 0.5495 -0.3042 -0.4899 -0.3649 -0.2405 -0.2003 0.0000 0.0000 158.0016 T0289.try1-opt1-scwrl.pdb.gz 98 0.5920 1.6730 1.5803 3.2185 3.1774 3.5979 3.7345 -0.2301 -5.5141 0.2952 0.2095 -0.2248 0.4332 0.0408 0.1078 0.6264 0.5534 0.5526 -0.5677 -0.5484 -0.4321 -0.2075 -0.1659 0.0000 0.0000 161.9239 T0289.try6-opt2.repack-nonPC.pdb.gz 98 0.6123 1.7649 1.7097 3.2451 3.2124 3.5216 3.7011 -0.0334 -4.1635 0.3438 0.2137 -0.0470 0.2127 0.0204 0.1125 0.4862 0.5485 0.5495 -0.2977 -0.4677 -0.3649 -0.2405 -0.2003 0.0000 0.0000 165.6221 T0289.try6-opt1.pdb 98 0.5911 1.8718 1.8076 3.1679 3.2183 3.6238 3.7868 0.4875 -5.6169 0.2093 0.1981 -0.0770 0.3276 0.0408 0.1163 0.6147 0.4882 0.4838 -0.4436 -0.5047 -0.4224 -0.1970 -0.1506 0.0000 0.0000 167.4984 T0289.try6-opt1-scwrl.pdb 98 0.5923 1.8718 1.8076 3.1708 3.2375 3.6433 3.7838 0.5130 -5.6893 0.2093 0.1981 -0.0770 0.3804 0.0408 0.1163 0.6147 0.4882 0.4838 -0.4437 -0.5048 -0.4224 -0.1970 -0.1506 0.0000 0.0000 168.9660 T0289.try6-opt1.pdb.gz 98 0.5639 1.7855 1.7437 3.1849 3.1995 3.5262 3.6965 -0.1829 -4.2245 0.3752 0.2081 -0.0512 0.4092 0.0102 0.0994 0.9022 0.9163 0.9173 -0.2971 -0.4815 -0.3462 -0.2297 -0.1926 0.0000 0.0000 170.5185 T0289.try1-opt2.gromacs0.pdb.gz 98 0.5821 1.6790 1.6077 3.1088 3.0950 3.5357 3.6983 -0.3865 -2.6511 0.2799 0.3007 -0.0856 0.0517 0.0510 0.1145 1.4831 1.3784 1.3749 -0.5776 -0.5466 -0.4187 -0.1946 -0.1444 0.0000 0.0000 173.6425 T0289.try6-opt1-scwrl.pdb.gz 98 0.5961 1.7855 1.7437 3.2484 3.2746 3.5779 3.7307 0.0649 -4.5511 0.3752 0.2081 -0.0512 0.4793 0.0102 0.0994 0.9022 0.9163 0.9173 -0.2991 -0.4211 -0.3462 -0.2297 -0.1926 0.0000 0.0000 174.9492 T0289.try3-opt2.pdb.gz 98 0.6117 1.7267 1.7122 3.1179 3.1590 3.6450 3.8552 0.2133 -5.0821 0.4483 0.1779 -0.1999 0.3547 0.2143 0.0830 0.6201 0.5850 0.5834 0.1339 -0.3987 -0.3044 -0.2045 -0.1380 0.0000 0.0000 175.8325 T0289.try2-opt2.pdb.gz 98 0.5855 1.7457 1.7296 3.1323 3.1212 3.6458 3.9129 1.2869 -4.8958 0.3974 0.1932 -0.2643 0.4025 0.2245 0.1310 0.2659 0.2350 0.2341 0.1058 -0.4048 -0.3183 -0.1844 -0.1431 0.0000 0.0000 179.3518 T0289.try3-opt2.repack-nonPC.pdb.gz 98 0.5950 1.7267 1.7122 3.1734 3.2150 3.6885 3.8752 0.3225 -4.7793 0.4483 0.1779 -0.1999 0.3393 0.2143 0.0830 0.6201 0.5850 0.5834 0.1353 -0.4182 -0.3044 -0.2045 -0.1380 0.0000 0.0000 179.6281 T0289.try5-opt2.pdb.gz 98 0.5406 1.6519 1.7531 3.1116 3.1974 3.5974 3.7933 0.8290 -4.2346 0.5263 0.2625 -0.1224 0.4437 0.0612 0.2228 0.4930 0.4339 0.4335 1.5411 -0.4033 -0.3556 -0.3224 -0.2890 0.0000 0.0000 181.4876 T0289.try2-opt2.repack-nonPC.pdb.gz 98 0.5963 1.7457 1.7296 3.2173 3.1952 3.6885 3.9205 1.3000 -4.9186 0.3974 0.1932 -0.2643 0.3854 0.2245 0.1310 0.2659 0.2350 0.2341 0.1089 -0.3776 -0.3183 -0.1844 -0.1431 0.0000 0.0000 182.6849 T0289.try6-opt2.gromacs0.pdb.gz 98 0.5653 1.7659 1.6683 3.1435 3.1557 3.5025 3.6810 -0.2052 -1.5992 0.5576 0.3178 0.2066 0.0467 0.0306 0.1175 1.5962 1.5703 1.5720 -0.2217 -0.4789 -0.3387 -0.2240 -0.1775 0.0000 0.0000 184.8529 T0289.try5-opt2.repack-nonPC.pdb.gz 98 0.5656 1.6519 1.7531 3.1694 3.3317 3.6637 3.7982 0.8500 -4.1021 0.5263 0.2625 -0.1224 0.3268 0.0612 0.2228 0.4930 0.4339 0.4335 1.5589 -0.3939 -0.3556 -0.3224 -0.2890 0.0000 0.0000 185.0259 T0289.try3-opt1.pdb.gz 98 0.6154 1.7353 1.7222 3.2030 3.2302 3.6987 3.8850 0.3271 -4.5592 0.4436 0.1715 -0.1148 0.4346 0.2041 0.0631 1.0918 1.0547 1.0534 0.1628 -0.3884 -0.2931 -0.1954 -0.1346 0.0000 0.0000 187.4756 T0289.try3-opt1-scwrl.pdb.gz 98 0.6114 1.7353 1.7222 3.2057 3.2253 3.7209 3.8904 0.3916 -4.7827 0.4436 0.1715 -0.1148 0.6537 0.2041 0.0631 1.0918 1.0547 1.0534 0.1583 -0.3690 -0.2931 -0.1954 -0.1346 0.0000 0.0000 191.1625 T0289.try3-opt2.gromacs0.pdb.gz 98 0.6098 1.7567 1.7527 3.1446 3.2008 3.6653 3.8583 0.2213 -2.9135 0.5682 0.3039 -0.1784 0.0569 0.0714 0.0871 1.4438 1.4147 1.4137 0.1227 -0.3945 -0.2664 -0.1762 -0.1286 0.0000 0.0000 192.1167 T0289.try2-opt1.pdb.gz 98 0.6125 1.7544 1.7445 3.1860 3.2070 3.6950 3.9412 1.5420 -4.5072 0.4129 0.1814 -0.2499 0.4147 0.1429 0.1551 0.6052 0.5531 0.5516 0.1716 -0.3987 -0.2896 -0.1592 -0.1342 0.0000 0.0000 192.1244 T0289.try2-opt1-scwrl.pdb.gz 98 0.5920 1.7544 1.7445 3.2599 3.2759 3.7295 3.9376 1.5281 -4.9323 0.4129 0.1814 -0.2499 0.6088 0.1429 0.1551 0.6052 0.5531 0.5516 0.1701 -0.3854 -0.2896 -0.1592 -0.1342 0.0000 0.0000 196.5805 T0289.try2-opt2.gromacs0.pdb.gz 98 0.5946 1.7147 1.7061 3.1725 3.1787 3.6670 3.9177 1.2935 -2.6426 0.5064 0.3036 -0.1599 0.2631 0.2143 0.1050 1.1996 1.1452 1.1439 0.1439 -0.3920 -0.2935 -0.1722 -0.1387 0.0000 0.0000 197.9067 T0289.try4-opt2.pdb.gz 98 0.5243 1.5403 1.5702 3.2336 3.2932 3.6618 3.7112 0.2341 -4.9009 0.8043 0.2603 -0.1450 0.3733 0.1429 0.2394 0.5250 0.4693 0.4713 0.6871 -0.2529 -0.1622 -0.0887 -0.0912 0.0000 0.0000 206.2056 T0289.try5-opt2.gromacs0.pdb.gz 98 0.5504 1.7261 1.7282 3.1505 3.2298 3.6270 3.8020 0.8299 -0.2315 0.7426 0.3588 -0.0586 0.1068 0.0816 0.1305 2.1604 2.0436 2.0459 1.5775 -0.3896 -0.3298 -0.3118 -0.2816 0.0000 0.0000 206.4096 T0289.try4-opt2.repack-nonPC.pdb.gz 98 0.5309 1.5403 1.5702 3.2273 3.3455 3.7158 3.7192 0.2556 -4.5528 0.8043 0.2603 -0.1450 0.3012 0.1429 0.2394 0.5250 0.4693 0.4713 0.6777 -0.2480 -0.1622 -0.0887 -0.0912 0.0000 0.0000 208.3785 T0289.try4-opt1.pdb.gz 98 0.5273 1.5625 1.5996 3.3035 3.3323 3.6949 3.7403 0.3826 -4.3966 0.7518 0.2664 -0.1678 0.6537 0.1939 0.2454 0.7198 0.6277 0.6299 0.6781 -0.2382 -0.1525 -0.0793 -0.0749 0.0000 0.0000 220.7030 T0289.try5-opt1.pdb.gz 98 0.5627 1.7151 1.7694 3.1513 3.1980 3.6614 3.8452 1.2308 -3.8847 0.6199 0.2461 -0.1778 0.5445 0.0714 0.3778 0.9976 0.9074 0.9070 3.5257 -0.4592 -0.3666 -0.3221 -0.2641 0.0000 0.0000 221.2744 T0289.try4-opt1-scwrl.pdb.gz 98 0.5432 1.5625 1.5996 3.3039 3.3558 3.6969 3.7468 0.3467 -4.8635 0.7518 0.2664 -0.1678 0.8407 0.1939 0.2454 0.7198 0.6277 0.6299 0.6697 -0.2150 -0.1525 -0.0793 -0.0749 0.0000 0.0000 222.8444 T0289.try5-opt1-scwrl.pdb.gz 98 0.6031 1.7151 1.7694 3.1676 3.3657 3.7146 3.8583 1.2225 -4.4689 0.6199 0.2461 -0.1778 0.6614 0.0714 0.3778 0.9976 0.9074 0.9070 3.5077 -0.4151 -0.3666 -0.3221 -0.2641 0.0000 0.0000 225.7838 T0289.try4-opt2.gromacs0.pdb.gz 98 0.5294 1.6074 1.5882 3.3071 3.3524 3.6795 3.7208 0.2369 -1.4632 1.2412 0.3461 -0.1304 0.1712 0.1735 0.1438 1.6153 1.5653 1.5699 0.6520 -0.2237 -0.1375 -0.0661 -0.0500 0.0000 0.0000 232.7189