# 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 + 8 * sidechain + 5 * n_ca_c + 10 * bad_peptide + 5 * bystroff + 20 * soft_clashes + 2 * backbone_clashes + 50 * break + 4 * pred_alpha2k + 5 * pred_alpha04 + 6 * pred_alpha06 + 50 * constraints + 5 * hbond_geom + 10 * hbond_geom_backbone + 50 * hbond_geom_beta + 100 * hbond_geom_beta_pair + 1 * missing_atoms ) 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 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 T0286.try7-opt2.pdb.gz 205 0.5726 1.7002 1.7446 3.0759 3.0752 3.4082 3.5552 -0.3261 -5.6977 0.4744 0.1504 -0.1385 0.4272 0.1268 0.0979 -0.0536 -0.0795 -0.0928 -0.6252 -0.5667 -0.4256 -0.0709 -0.0544 0.0000 124.4936 T0286.try7-opt2.repack-nonPC.pdb.gz 205 0.5734 1.7002 1.7446 3.1178 3.1216 3.4232 3.5587 -0.3542 -5.2796 0.4744 0.1504 -0.1385 0.2877 0.1268 0.0979 -0.0536 -0.0795 -0.0928 -0.4084 -0.5767 -0.4256 -0.0709 -0.0544 0.0000 137.5945 T0286.try7-opt1.pdb.gz 205 0.5793 1.7040 1.7471 3.1060 3.1557 3.4389 3.5668 -0.3720 -5.1628 0.4459 0.1391 -0.0939 0.5714 0.1415 0.0904 0.2221 0.2290 0.2379 -0.5474 -0.5217 -0.3999 -0.0642 -0.0457 0.0000 144.1054 T0286.try7-opt1-scwrl.pdb.gz 205 0.5860 1.7040 1.7471 3.1497 3.1980 3.4638 3.5725 -0.3966 -5.3183 0.4459 0.1391 -0.0939 0.7837 0.1415 0.0904 0.2221 0.2290 0.2379 -0.4643 -0.5225 -0.3999 -0.0642 -0.0457 0.0000 153.2126 T0286.try5-opt2.pdb.gz 205 0.5595 1.7357 1.7871 3.0044 3.0826 3.3525 3.5324 -0.4506 -5.2113 0.4573 0.1138 -0.1203 0.2583 0.0293 0.0642 0.1454 0.1348 0.1224 -0.0171 -0.5621 -0.4149 -0.0732 -0.0546 0.0000 154.3952 T0286.try7-opt2.gromacs0.pdb.gz 205 0.5744 1.7070 1.7638 3.1080 3.0928 3.4258 3.5607 -0.3211 -3.9297 0.5476 0.2415 -0.1001 0.1228 0.0683 0.0466 0.4530 0.4539 0.4662 -0.3423 -0.5596 -0.4086 -0.0659 -0.0472 0.0000 155.9927 T0286.try5-opt2.repack-nonPC.pdb.gz 205 0.5682 1.7357 1.7871 3.0929 3.1222 3.3610 3.5342 -0.4974 -5.1189 0.4573 0.1138 -0.1203 0.1952 0.0293 0.0642 0.1454 0.1348 0.1224 0.1182 -0.5917 -0.4149 -0.0732 -0.0546 0.0000 162.7831 T0286.try5-opt1.pdb.gz 205 0.5829 1.7423 1.7932 3.1133 3.1519 3.4093 3.5628 -0.4532 -5.0364 0.4519 0.0881 -0.1285 0.4123 0.0341 0.0492 0.3854 0.3637 0.3495 0.0236 -0.5221 -0.3895 -0.0691 -0.0512 0.0000 168.7383 T0286.try5-opt2.gromacs0.pdb.gz 205 0.5675 1.7420 1.8040 3.0414 3.0984 3.3585 3.5351 -0.4491 -4.0647 0.3515 0.2296 -0.1411 0.0846 0.0195 0.0324 0.6168 0.6259 0.6278 0.0994 -0.5653 -0.4000 -0.0708 -0.0531 0.0000 173.8246 T0286.try5-opt1-scwrl.pdb.gz 205 0.5850 1.7423 1.7932 3.1238 3.1810 3.4424 3.5623 -0.4489 -5.1482 0.4519 0.0881 -0.1285 0.5270 0.0341 0.0492 0.3854 0.3637 0.3495 0.0764 -0.5330 -0.3895 -0.0691 -0.0512 0.0000 173.9963 T0286.try4-opt2.pdb.gz 205 0.5766 1.7718 1.8076 3.1248 3.1601 3.4962 3.6566 0.3939 -4.1097 0.2288 0.1092 -0.0116 0.1799 0.0537 0.1310 0.6393 0.6405 0.6433 5.4733 -0.5087 -0.3793 -0.0822 -0.0598 0.0000 454.5460 T0286.try4-opt1.pdb.gz 205 0.5944 1.7715 1.8161 3.2177 3.2158 3.5757 3.7007 0.3978 -4.3318 0.2284 0.1100 -0.0063 0.2646 0.0537 0.1310 0.6109 0.6159 0.6202 5.4340 -0.4967 -0.3847 -0.0822 -0.0598 0.0000 456.4007 T0286.try4-opt2.gromacs0.pdb.gz 205 0.5815 1.7544 1.8220 3.1930 3.2079 3.5214 3.6640 0.3794 -3.0772 0.8885 0.2816 0.0236 0.0752 0.0537 0.0976 0.6617 0.6692 0.6698 5.4641 -0.5203 -0.3698 -0.0813 -0.0612 0.0000 466.5425 T0286.try4-opt1-scwrl.pdb.gz 205 0.5968 1.7715 1.8161 3.2487 3.2672 3.5948 3.7045 0.4224 -4.5542 0.2284 0.1100 -0.0063 0.5172 0.0537 0.1310 0.6109 0.6159 0.6202 5.5379 -0.4976 -0.3847 -0.0822 -0.0598 0.0000 466.7471 T0286.try4-opt2.repack-nonPC.pdb.gz 205 0.5803 1.7718 1.8076 3.2214 3.2427 3.5515 3.6919 0.4594 -3.8989 0.2288 0.1092 -0.0116 0.1507 0.0537 0.1310 0.6393 0.6405 0.6433 5.9421 -0.5051 -0.3793 -0.0822 -0.0598 0.0000 483.4045 T0286.try3-opt2.repack-nonPC.pdb.gz 205 0.5815 1.7811 1.8198 3.1272 3.1588 3.4733 3.5931 0.3045 -5.0463 0.3650 0.1267 -0.1292 0.2229 0.0244 0.0820 0.1836 0.2310 0.2112 7.5824 -0.5615 -0.4124 -0.0879 -0.0671 0.0000 542.4000 T0286.try3-opt2.pdb.gz 205 0.5813 1.7811 1.8198 3.0603 3.0977 3.4261 3.5777 0.3518 -5.2928 0.3650 0.1267 -0.1292 0.2876 0.0244 0.0820 0.1836 0.2310 0.2112 7.9589 -0.5251 -0.4124 -0.0879 -0.0671 0.0000 557.8100 T0286.try6-opt2.repack-nonPC.pdb.gz 205 0.5529 1.7326 1.7874 3.1432 3.0658 3.4151 3.5563 0.0804 -5.5028 0.2938 0.1126 -0.2097 0.1399 0.0195 0.0777 -0.0328 -0.0407 -0.0381 8.5916 -0.5918 -0.4512 -0.0943 -0.0634 0.0000 578.2582 T0286.try3-opt2.gromacs0.pdb.gz 205 0.5857 1.7957 1.8338 3.0954 3.1070 3.4564 3.5823 0.3539 -3.5769 0.6129 0.2572 -0.1070 0.0902 0.0488 0.0672 0.6166 0.7358 0.7407 8.0842 -0.5577 -0.3883 -0.0833 -0.0646 0.0000 585.2176 T0286.try6-opt2.pdb.gz 205 0.5469 1.7326 1.7874 3.0490 3.0500 3.4164 3.5672 0.0674 -6.0294 0.2938 0.1126 -0.2097 0.2374 0.0195 0.0777 -0.0328 -0.0407 -0.0381 8.8943 -0.6062 -0.4512 -0.0943 -0.0634 0.0000 589.2867 T0286.try6-opt1-scwrl.pdb.gz 205 0.5542 1.7257 1.7942 3.1267 3.1317 3.4613 3.6040 0.1148 -5.8398 0.2612 0.1119 -0.1933 0.3823 0.0244 0.0806 0.1143 0.1383 0.1520 8.9716 -0.5756 -0.4343 -0.0847 -0.0589 0.0000 605.3670 T0286.try6-opt2.gromacs0.pdb.gz 205 0.5493 1.7461 1.8043 3.0838 3.0858 3.4291 3.5683 0.0703 -4.4064 0.4600 0.2290 -0.1255 0.0608 0.0146 0.0462 0.4905 0.5736 0.5812 8.8752 -0.6136 -0.4377 -0.0854 -0.0601 0.0000 610.0006 T0286.try6-opt1.pdb.gz 205 0.5490 1.7257 1.7942 3.1045 3.1130 3.4741 3.6090 0.1437 -5.7075 0.2612 0.1119 -0.1933 0.3276 0.0244 0.0806 0.1143 0.1383 0.1520 9.3056 -0.5723 -0.4343 -0.0847 -0.0589 0.0000 621.5421 T0286.try3-opt1.pdb.gz 205 0.5901 1.7787 1.7994 3.1405 3.1949 3.5217 3.6209 0.4780 -4.9276 0.2942 0.1025 -0.0887 0.3664 0.0537 0.0592 0.4035 0.4493 0.4367 9.8172 -0.5403 -0.4001 -0.0845 -0.0604 0.0000 663.0316 T0286.try3-opt1-scwrl.pdb.gz 205 0.5928 1.7787 1.7994 3.2087 3.2172 3.5513 3.6342 0.4399 -5.1994 0.2942 0.1025 -0.0887 0.4897 0.0537 0.0592 0.4035 0.4493 0.4367 9.8373 -0.5398 -0.4001 -0.0845 -0.0604 0.0000 666.2779 T0286.try2-opt2.pdb.gz 205 0.5641 1.7822 1.8091 3.0456 3.0674 3.4441 3.6056 0.2109 -5.4056 0.3026 0.1184 -0.1153 0.2377 0.0244 0.0665 0.1602 0.1504 0.1606 12.0743 -0.6025 -0.4228 -0.0915 -0.0595 0.0000 758.8764 T0286.try2-opt2.repack-nonPC.pdb.gz 205 0.5671 1.7822 1.8091 3.1195 3.1097 3.4654 3.6290 0.2393 -5.2383 0.3026 0.1184 -0.1153 0.1349 0.0244 0.0665 0.1602 0.1504 0.1606 12.2119 -0.6004 -0.4228 -0.0915 -0.0595 0.0000 767.5409 T0286.try2-opt2.gromacs0.pdb.gz 205 0.5649 1.7894 1.8107 3.0891 3.0878 3.4550 3.6104 0.2120 -3.9517 0.2549 0.2329 -0.1131 0.0572 0.0195 0.0388 0.6304 0.7183 0.7447 12.1321 -0.5961 -0.3988 -0.0861 -0.0573 0.0000 779.5970 T0286.try2-opt1-scwrl.pdb.gz 205 0.5790 1.8015 1.8169 3.1556 3.1469 3.5322 3.6825 0.3741 -5.4466 0.3012 0.0967 -0.1234 0.4482 0.0341 0.0591 0.4119 0.4495 0.4615 13.6506 -0.5254 -0.4080 -0.0851 -0.0558 0.0000 852.1131 T0286.try2-opt1.pdb.gz 205 0.5711 1.8015 1.8169 3.1010 3.1129 3.4868 3.6446 0.3221 -5.0538 0.3012 0.0967 -0.1234 0.3587 0.0341 0.0591 0.4119 0.4495 0.4615 13.7200 -0.5347 -0.4080 -0.0851 -0.0558 0.0000 854.2936 T0286.try1-opt2.pdb.gz 205 0.5772 1.7250 1.7960 3.0550 3.1226 3.4995 3.6553 0.3613 -5.4953 0.3347 0.0828 -0.1420 0.2425 0.0244 0.0330 0.1624 0.1865 0.1704 15.9195 -0.5539 -0.4120 -0.0869 -0.0601 0.0000 951.7457 T0286.try1-opt2.repack-nonPC.pdb.gz 205 0.5746 1.7250 1.7960 3.1370 3.1574 3.5233 3.6532 0.3866 -5.2444 0.3347 0.0828 -0.1420 0.1462 0.0244 0.0330 0.1624 0.1865 0.1704 16.1238 -0.5519 -0.4120 -0.0869 -0.0601 0.0000 964.3330 T0286.try1-opt1.pdb.gz 205 0.5792 1.7304 1.7845 3.1067 3.1731 3.5450 3.6829 0.4188 -5.2519 0.3607 0.0706 -0.0791 0.3253 0.0341 0.0250 0.3431 0.3778 0.3619 16.1558 -0.5392 -0.4045 -0.0809 -0.0567 0.0000 973.4436 T0286.try1-opt2.gromacs0.pdb.gz 205 0.5814 1.7340 1.8123 3.0906 3.1503 3.5060 3.6592 0.3626 -4.1516 0.2299 0.2206 -0.1280 0.0584 0.0195 0.0328 0.6167 0.6960 0.7042 16.0096 -0.5601 -0.4009 -0.0803 -0.0562 0.0000 973.9873 T0286.try1-opt1-scwrl.pdb.gz 205 0.5804 1.7304 1.7845 3.1455 3.2035 3.5627 3.6907 0.4137 -5.3817 0.3607 0.0706 -0.0791 0.4449 0.0341 0.0250 0.3431 0.3778 0.3619 16.5910 -0.5220 -0.4045 -0.0809 -0.0567 0.0000 998.1444