# cost function cost = # ( 15 * wet6.5(6.5, /log(length)) + 5 * near_backbone(9.65) + 5 * way_back(8.9) + 15 * dry5(5) + 30 * dry6.5(6.5) + 25 * dry8(8) + 5 * dry12(12) + 2 * phobic_fit + 5 * sidechain + 5 * n_ca_c + 10 * bad_peptide + 5 * bystroff + 40 * soft_clashes + 2 * backbone_clashes + 100 * break + 4 * pred_alpha2k + 2 * pred_alpha04 + 2 * pred_alpha06 + 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 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 T0355.try7-opt2.pdb.gz 288 0.5507 1.6916 1.7462 2.9863 3.0190 3.2655 3.4616 0.0166 -5.2578 0.4871 0.2104 -0.1540 0.0774 0.0521 0.0641 0.3563 0.4133 0.4129 -0.5444 -0.4296 -0.1413 -0.1213 0.0000 0.0000 0.0000 223.7543 T0355.try7-opt2.repack-nonPC.pdb.gz 288 0.5470 1.6916 1.7462 3.0124 3.0547 3.2981 3.4738 0.0437 -5.1929 0.4871 0.2104 -0.1540 0.0766 0.0521 0.0641 0.3563 0.4133 0.4129 -0.5538 -0.4296 -0.1413 -0.1213 0.0000 0.0000 0.0000 226.3333 T0355.try6-opt2.pdb.gz 288 0.5430 1.7070 1.7231 2.9824 3.0218 3.2789 3.4720 0.0619 -5.6361 0.2529 0.1848 -0.1794 0.1795 0.0764 0.1105 0.1622 0.2052 0.2361 -0.5720 -0.4477 -0.1409 -0.1208 0.0000 0.0000 0.0000 227.6291 T0355.try7-opt1.pdb.gz 288 0.5492 1.7063 1.7337 3.0267 3.0691 3.3213 3.4852 0.0705 -5.1285 0.6137 0.2309 -0.1329 0.0947 0.0694 0.0648 0.3798 0.4470 0.4461 -0.5269 -0.4280 -0.1370 -0.1181 0.0000 0.0000 0.0000 230.7198 T0355.try6-opt2.repack-nonPC.pdb.gz 288 0.5474 1.7070 1.7231 3.0172 3.0729 3.3237 3.4776 0.0526 -5.4110 0.2529 0.1848 -0.1794 0.1520 0.0764 0.1105 0.1622 0.2052 0.2361 -0.5858 -0.4477 -0.1409 -0.1208 0.0000 0.0000 0.0000 230.8360 T0355.try6-opt1.pdb.gz 288 0.5462 1.7075 1.7216 3.0010 3.0472 3.3053 3.4856 0.1347 -5.5480 0.2540 0.1864 -0.1666 0.2401 0.1042 0.1086 0.1830 0.2376 0.2643 -0.5625 -0.4411 -0.1399 -0.1195 0.0000 0.0000 0.0000 232.8972 T0355.try7-opt2.gromacs0.pdb.gz 288 0.5535 1.7045 1.7616 3.0138 3.0269 3.2772 3.4632 0.0144 -3.7290 0.3852 0.2852 -0.0588 0.0230 0.0069 0.0682 0.8389 0.8820 0.9149 -0.5365 -0.4167 -0.1381 -0.1188 0.0000 0.0000 0.0000 235.8295 T0355.try7-opt1-scwrl.pdb.gz 288 0.5570 1.7063 1.7337 3.0917 3.0679 3.3027 3.4907 0.0638 -5.5959 0.6137 0.2309 -0.1329 0.2791 0.0694 0.0648 0.3798 0.4470 0.4461 -0.5174 -0.4280 -0.1370 -0.1181 0.0000 0.0000 0.0000 236.4099 T0355.try7-opt2.gromacs0.repack-nonPC.pdb.gz 288 0.5505 1.7045 1.7616 3.0304 3.0520 3.2997 3.4730 0.0282 -3.8634 0.3852 0.2852 -0.0588 0.0258 0.0069 0.0682 0.8389 0.8820 0.9149 -0.5261 -0.4167 -0.1381 -0.1188 0.0000 0.0000 0.0000 236.9148 T0355.try3-opt2.pdb.gz 288 0.5406 1.6843 1.7173 3.0277 3.1103 3.3521 3.5161 0.2481 -5.6007 0.2461 0.1901 -0.1658 0.2388 0.0972 0.1191 0.2156 0.2612 0.2826 -0.5440 -0.4366 -0.1370 -0.1191 0.0000 0.0000 0.0000 237.7742 T0355.try6-opt1-scwrl.pdb.gz 288 0.5539 1.7075 1.7216 3.0507 3.0770 3.3292 3.4851 0.1328 -5.8168 0.2540 0.1864 -0.1666 0.3631 0.1042 0.1086 0.1830 0.2376 0.2643 -0.5362 -0.4411 -0.1399 -0.1195 0.0000 0.0000 0.0000 238.9523 T0355.try6-opt2.gromacs0.pdb.gz 288 0.5439 1.7002 1.7322 3.0392 3.0490 3.2928 3.4761 0.0618 -3.9179 0.4732 0.2719 -0.0846 0.0541 0.0833 0.0951 0.7340 0.8188 0.8417 -0.5580 -0.4317 -0.1360 -0.1170 0.0000 0.0000 0.0000 239.7615 T0355.try3-opt2.repack-nonPC.pdb.gz 288 0.5443 1.6843 1.7173 3.0717 3.1500 3.3856 3.5196 0.2194 -5.2465 0.2461 0.1901 -0.1658 0.1789 0.0972 0.1191 0.2156 0.2612 0.2826 -0.5613 -0.4366 -0.1370 -0.1191 0.0000 0.0000 0.0000 239.7680 T0355.try6-opt2.gromacs0.repack-nonPC.pdb.gz 288 0.5537 1.7002 1.7322 3.0492 3.0663 3.3218 3.4819 0.0566 -3.9874 0.4732 0.2719 -0.0846 0.0591 0.0833 0.0951 0.7340 0.8188 0.8417 -0.5491 -0.4317 -0.1360 -0.1170 0.0000 0.0000 0.0000 241.2176 T0355.try3-opt2.gromacs0.pdb.gz 288 0.5411 1.6781 1.7169 3.0762 3.1304 3.3546 3.5182 0.2482 -3.8541 0.7036 0.2811 -0.0773 0.0820 0.1076 0.1087 0.6832 0.7726 0.8076 -0.5415 -0.4233 -0.1337 -0.1159 0.0000 0.0000 0.0000 248.8226 T0355.try5-opt2.pdb.gz 288 0.5818 1.7235 1.7889 3.0788 3.0044 3.2818 3.4714 0.0974 -4.9876 0.5254 0.2151 -0.0828 0.2339 0.0521 0.1582 0.5816 0.2017 0.2817 -0.4684 -0.3883 -0.1124 -0.0869 0.0000 0.0000 0.0000 249.6637 T0355.try3-opt2.gromacs0.repack-nonPC.pdb.gz 288 0.5473 1.6781 1.7169 3.0823 3.1549 3.3784 3.5162 0.2288 -3.8178 0.7036 0.2811 -0.0773 0.0816 0.1076 0.1087 0.6832 0.7726 0.8076 -0.5341 -0.4233 -0.1337 -0.1159 0.0000 0.0000 0.0000 250.4840 T0355.try5-opt2.repack-nonPC.pdb.gz 288 0.5806 1.7235 1.7889 3.1224 3.0569 3.2984 3.4729 0.1387 -4.7338 0.5254 0.2151 -0.0828 0.1654 0.0521 0.1582 0.5816 0.2017 0.2817 -0.4566 -0.3883 -0.1124 -0.0869 0.0000 0.0000 0.0000 250.9669 T0355.try3-opt1.pdb.gz 288 0.5444 1.6861 1.7073 3.0989 3.1558 3.3987 3.5296 0.3082 -5.4223 0.2379 0.2010 -0.1242 0.3728 0.1146 0.1352 0.3979 0.4458 0.4461 -0.5286 -0.4225 -0.1304 -0.1134 0.0000 0.0000 0.0000 252.2990 T0355.try3-opt1-scwrl.pdb.gz 288 0.5493 1.6861 1.7073 3.1099 3.1634 3.3951 3.5298 0.3079 -5.5124 0.2379 0.2010 -0.1242 0.3993 0.1146 0.1352 0.3979 0.4458 0.4461 -0.5102 -0.4225 -0.1304 -0.1134 0.0000 0.0000 0.0000 253.3730 T0355.try5-opt1.pdb.gz 288 0.5800 1.7193 1.7901 3.0932 3.0532 3.3261 3.4931 0.1876 -4.9920 0.5021 0.2310 -0.0838 0.3115 0.0694 0.1891 0.6410 0.2051 0.2886 -0.4548 -0.3993 -0.1156 -0.0868 0.0000 0.0000 0.0000 259.0105 T0355.try2-opt2.repack-nonPC.pdb.gz 288 0.5750 1.7188 1.7909 3.1292 3.1079 3.3335 3.4906 0.2249 -4.8678 0.4406 0.2369 -0.0906 0.2650 0.0903 0.2062 0.6338 0.2033 0.2857 -0.4665 -0.4020 -0.1153 -0.0871 0.0000 0.0000 0.0000 261.4530 T0355.try5-opt2.gromacs0.pdb.gz 288 0.5811 1.7373 1.7885 3.1029 3.0357 3.2969 3.4762 0.0978 -2.9690 1.0261 0.3281 -0.0138 0.0609 0.0417 0.1424 1.2255 0.6734 0.7535 -0.4728 -0.3826 -0.1099 -0.0821 0.0000 0.0000 0.0000 262.0785 T0355.try2-opt2.pdb.gz 288 0.5775 1.7188 1.7909 3.0786 3.0669 3.3221 3.4924 0.1910 -5.1648 0.4406 0.2369 -0.0906 0.3830 0.0903 0.2062 0.6338 0.2033 0.2857 -0.4633 -0.4020 -0.1153 -0.0871 0.0000 0.0000 0.0000 262.4097 T0355.try5-opt2.gromacs0.repack-nonPC.pdb.gz 288 0.5849 1.7373 1.7885 3.1299 3.0812 3.3015 3.4673 0.1167 -2.9790 1.0261 0.3281 -0.0138 0.0679 0.0417 0.1424 1.2255 0.6734 0.7535 -0.4628 -0.3826 -0.1099 -0.0821 0.0000 0.0000 0.0000 264.2919 T0355.try5-opt1-scwrl.pdb.gz 288 0.5790 1.7193 1.7901 3.1657 3.0993 3.3319 3.4880 0.1833 -5.6017 0.5021 0.2310 -0.0838 0.6137 0.0694 0.1891 0.6410 0.2051 0.2886 -0.4594 -0.3993 -0.1156 -0.0868 0.0000 0.0000 0.0000 270.5912 T0355.try2-opt2.gromacs0.pdb.gz 288 0.5771 1.7443 1.7822 3.1140 3.0854 3.3275 3.4953 0.1924 -2.7848 1.3117 0.3524 -0.0133 0.0869 0.0486 0.1641 1.2647 0.7060 0.7677 -0.4459 -0.3767 -0.1086 -0.0814 0.0000 0.0000 0.0000 271.1224 T0355.try2-opt2.gromacs0.repack-nonPC.pdb.gz 288 0.5732 1.7443 1.7822 3.1389 3.1084 3.3408 3.4887 0.2251 -2.8156 1.3117 0.3524 -0.0133 0.0760 0.0486 0.1641 1.2647 0.7060 0.7677 -0.4550 -0.3767 -0.1086 -0.0814 0.0000 0.0000 0.0000 271.8599 T0355.try2-opt1.pdb.gz 288 0.5716 1.7344 1.7786 3.1456 3.1382 3.3565 3.5112 0.3522 -5.2710 0.4225 0.2478 -0.0459 0.6384 0.1111 0.2247 0.7553 0.3477 0.4179 -0.4547 -0.3868 -0.1091 -0.0810 0.0000 0.0000 0.0000 280.7297 T0355.try4-opt1.pdb 288 0.5846 1.7615 1.8450 3.1008 3.0743 3.3298 3.5067 -0.3345 -5.4131 0.4689 0.2992 -0.0541 0.5479 0.2674 0.2869 0.2517 0.1431 0.1869 -0.4592 -0.3552 -0.0751 -0.0425 0.0000 0.0000 0.0000 282.6020 T0355.try2-opt1-scwrl.pdb.gz 288 0.5709 1.7344 1.7786 3.1967 3.1523 3.3578 3.5161 0.3576 -5.4762 0.4225 0.2478 -0.0459 0.6886 0.1111 0.2247 0.7553 0.3477 0.4179 -0.4386 -0.3868 -0.1091 -0.0810 0.0000 0.0000 0.0000 283.0426 T0355.try4-opt1-scwrl.pdb 288 0.5806 1.7615 1.8450 3.1343 3.1105 3.3467 3.5088 -0.3334 -5.7378 0.4689 0.2992 -0.0541 0.6113 0.2674 0.2869 0.2517 0.1431 0.1869 -0.4670 -0.3552 -0.0751 -0.0425 0.0000 0.0000 0.0000 285.4340 T0355.try1-opt2.repack-nonPC.pdb.gz 288 0.5682 1.8062 1.8776 3.1091 3.0570 3.3233 3.4991 -0.3753 -5.0315 0.3504 0.3472 -0.0412 0.5172 0.2257 0.4180 0.3071 0.1921 0.2241 -0.4717 -0.3611 -0.0790 -0.0458 0.0000 0.0000 0.0000 295.4759 T0355.try1-opt2.pdb.gz 288 0.5804 1.8062 1.8776 3.0657 3.0513 3.3256 3.5034 -0.3784 -5.6436 0.3504 0.3472 -0.0412 0.6274 0.2257 0.4180 0.3071 0.1921 0.2241 -0.4634 -0.3611 -0.0790 -0.0458 0.0000 0.0000 0.0000 296.2990 T0355.try1-opt2.gromacs0.pdb.gz 288 0.5825 1.8348 1.8954 3.1590 3.1355 3.3689 3.5161 -0.3763 -2.0015 1.5588 0.4304 0.0642 0.2163 0.2569 0.2784 1.4840 0.8513 0.9314 -0.4492 -0.3224 -0.0698 -0.0391 0.0000 0.0000 0.0000 305.9427 T0355.try1-opt1-scwrl.pdb.gz 288 0.5878 1.8016 1.8732 3.1486 3.1623 3.3495 3.5035 -0.3760 -5.2558 0.2854 0.3307 0.0400 0.8845 0.2326 0.4116 0.9635 0.4385 0.5084 -0.4746 -0.3601 -0.0751 -0.0454 0.0000 0.0000 0.0000 316.9334 T0355.try1-opt1.pdb.gz 288 0.5821 1.8016 1.8732 3.1576 3.1325 3.3256 3.4986 -0.3546 -5.1579 0.2854 0.3307 0.0400 0.9747 0.2326 0.4116 0.9635 0.4385 0.5084 -0.4758 -0.3601 -0.0751 -0.0454 0.0000 0.0000 0.0000 319.6032