# 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.try8-opt2.pdb.gz 312 0.5672 1.7481 1.7980 3.2158 3.1673 3.4706 3.5780 0.4192 -4.4143 0.5056 0.1440 -0.1133 0.3433 0.0449 0.0776 0.4394 0.4955 0.4500 -0.0743 -0.4738 -0.3641 -0.1698 -0.1253 0.0000 0.0000 175.7718 T0289.try8-opt2.repack-nonPC.pdb.gz 312 0.5683 1.7481 1.7980 3.2620 3.1991 3.4972 3.5928 0.4254 -3.9318 0.5056 0.1440 -0.1133 0.2272 0.0449 0.0776 0.4394 0.4955 0.4500 -0.0706 -0.4870 -0.3641 -0.1698 -0.1253 0.0000 0.0000 177.6644 T0289.try8-opt2.gromacs0.pdb.gz 312 0.5709 1.7688 1.8020 3.2303 3.1769 3.4811 3.5795 0.4214 -2.9326 0.3331 0.2608 0.0107 0.0976 0.0128 0.0489 1.0987 1.2650 1.2204 -0.0560 -0.4868 -0.3584 -0.1702 -0.1235 0.0000 0.0000 183.1845 T0289.try8-opt1.pdb.gz 312 0.5803 1.7693 1.7978 3.2873 3.2312 3.5298 3.5963 0.4391 -4.1760 0.4377 0.1424 -0.0415 0.4683 0.0609 0.1056 0.6816 0.7777 0.7354 -0.0524 -0.4469 -0.3439 -0.1491 -0.1163 0.0000 0.0000 188.6780 T0289.try8-opt1-scwrl.pdb.gz 312 0.5820 1.7693 1.7978 3.3547 3.2747 3.5400 3.5984 0.4357 -4.3113 0.4377 0.1424 -0.0415 0.6473 0.0609 0.1056 0.6816 0.7777 0.7354 -0.0433 -0.4419 -0.3439 -0.1491 -0.1163 0.0000 0.0000 193.7603 T0289.try6-opt2.pdb.gz 312 0.5606 1.7678 1.8400 3.1424 3.0894 3.4208 3.5684 0.2793 -4.2647 0.4687 0.1643 -0.0851 0.1577 0.0705 0.1045 0.4303 0.4924 0.4516 2.5929 -0.5090 -0.3707 -0.1594 -0.1200 -0.8061 0.0000 197.8955 T0289.try6-opt1.pdb.gz 312 0.5619 1.7685 1.8360 3.1570 3.1024 3.4296 3.5742 0.2888 -3.9894 0.4665 0.1629 -0.0828 0.1671 0.0769 0.1061 0.4356 0.4983 0.4565 2.6123 -0.4992 -0.3639 -0.1592 -0.1228 -0.7869 0.0000 200.2760 T0289.try5-opt2.pdb.gz 312 0.5611 1.7700 1.8393 3.1700 3.1112 3.4333 3.5748 0.2932 -3.9272 0.4702 0.1592 -0.0871 0.1626 0.0673 0.1022 0.4504 0.5156 0.4733 2.6075 -0.4960 -0.3604 -0.1596 -0.1235 -0.7939 0.0000 200.7060 T0289.try6-opt2.repack-nonPC.pdb.gz 312 0.5701 1.7678 1.8400 3.2419 3.1529 3.4400 3.5807 0.2473 -4.0781 0.4687 0.1643 -0.0851 0.1625 0.0705 0.1045 0.4303 0.4924 0.4516 2.5943 -0.5184 -0.3707 -0.1594 -0.1200 -0.8061 0.0000 202.0810 T0289.try5-opt2.repack-nonPC.pdb.gz 312 0.5750 1.7700 1.8393 3.2524 3.1614 3.4513 3.5841 0.2619 -3.8220 0.4702 0.1592 -0.0871 0.1660 0.0673 0.1022 0.4504 0.5156 0.4733 2.6004 -0.4987 -0.3604 -0.1596 -0.1235 -0.7939 0.0000 203.9183 T0289.try5-opt1.pdb.gz 312 0.5679 1.7746 1.8418 3.1942 3.1302 3.4430 3.5806 0.3285 -3.8559 0.4603 0.1636 -0.0872 0.2071 0.0737 0.1097 0.4333 0.4948 0.4638 2.6928 -0.5008 -0.3564 -0.1576 -0.1215 -1.0431 0.0000 204.4116 T0289.try4-opt2.pdb.gz 312 0.5681 1.7748 1.8332 3.2092 3.1348 3.4614 3.5823 0.2918 -3.8565 0.4354 0.1527 -0.1019 0.2017 0.0929 0.1020 0.4424 0.5048 0.4728 2.7015 -0.4853 -0.3534 -0.1560 -0.1206 -1.0469 0.0000 204.5520 T0289.try4-opt2.repack-nonPC.pdb.gz 312 0.5735 1.7748 1.8332 3.2551 3.1605 3.4777 3.5859 0.2885 -3.8471 0.4354 0.1527 -0.1019 0.1928 0.0929 0.1020 0.4424 0.5048 0.4728 2.6948 -0.4876 -0.3534 -0.1560 -0.1206 -1.0469 0.0000 205.8833 T0289.try1-opt2.pdb.gz 312 0.5792 1.7754 1.8592 3.2147 3.1386 3.4057 3.5552 0.1384 -4.0130 0.4728 0.1415 -0.0835 0.5357 0.1346 0.1071 0.4154 0.4754 0.4571 2.3152 -0.4403 -0.3323 -0.1500 -0.1218 0.0000 0.0000 207.2656 T0289.try1-opt2.repack-nonPC.pdb.gz 312 0.5834 1.7754 1.8592 3.2698 3.1815 3.4348 3.5678 0.1126 -3.5866 0.4728 0.1415 -0.0835 0.3952 0.1346 0.1071 0.4154 0.4754 0.4571 2.3259 -0.4580 -0.3323 -0.1500 -0.1218 0.0000 0.0000 208.7985 T0289.try4-opt1.pdb.gz 312 0.5758 1.7860 1.8350 3.2661 3.1693 3.4879 3.5880 0.2683 -3.7437 0.4201 0.1539 -0.0881 0.2517 0.1250 0.1073 0.4298 0.4975 0.4642 2.7277 -0.4742 -0.3479 -0.1514 -0.1170 -1.0470 0.0000 209.4659 T0289.try2-opt2.pdb.gz 312 0.5737 1.7850 1.8403 3.2187 3.1600 3.4600 3.5930 0.2451 -4.3215 0.4047 0.1590 -0.0701 0.4372 0.1122 0.1187 0.4468 0.5049 0.4701 2.8314 -0.4753 -0.3470 -0.1491 -0.1151 -1.0240 0.0000 210.9567 T0289.try7-opt1.pdb 312 0.5867 1.7694 1.8302 3.2922 3.2402 3.4867 3.5812 0.3294 -4.2097 0.4135 0.1417 0.0091 0.4488 0.0321 0.1208 0.6873 0.7937 0.7464 2.2833 -0.4281 -0.3289 -0.1477 -0.1200 0.0000 0.0000 211.8861 T0289.try2-opt2.repack-nonPC.pdb.gz 312 0.5736 1.7850 1.8403 3.2793 3.1884 3.4968 3.5907 0.2557 -3.8139 0.4047 0.1590 -0.0701 0.2931 0.1122 0.1187 0.4468 0.5049 0.4701 2.8228 -0.4819 -0.3470 -0.1491 -0.1151 -1.0240 0.0000 212.5325 T0289.try6-opt2.gromacs0.pdb.gz 312 0.5647 1.7811 1.8388 3.1700 3.1105 3.4301 3.5706 0.2796 -2.1266 0.4469 0.2743 0.0307 0.0532 0.0577 0.0830 1.0975 1.2719 1.2051 2.6021 -0.4916 -0.3554 -0.1525 -0.1157 -0.9238 0.0000 213.5256 T0289.try3-opt2.repack-nonPC.pdb.gz 312 0.5662 1.7664 1.8115 3.2482 3.1860 3.4609 3.5563 0.2262 -3.9412 0.4199 0.1418 -0.1161 0.3307 0.1154 0.0945 0.4640 0.5572 0.5340 3.1893 -0.4781 -0.3328 -0.1522 -0.1133 -0.9902 0.0000 213.6220 T0289.try3-opt2.pdb.gz 312 0.5737 1.7664 1.8115 3.2039 3.1748 3.4707 3.5654 0.2737 -4.2587 0.4199 0.1418 -0.1161 0.4449 0.1154 0.0945 0.4640 0.5572 0.5340 3.1642 -0.4558 -0.3328 -0.1522 -0.1133 -0.9902 0.0000 213.6912 T0289.try7-opt1-scwrl.pdb 312 0.5811 1.7694 1.8302 3.2964 3.2604 3.4933 3.5841 0.3211 -4.2900 0.4135 0.1417 0.0091 0.5453 0.0321 0.1208 0.6873 0.7937 0.7464 2.2850 -0.4310 -0.3289 -0.1477 -0.1200 0.0000 0.0000 213.8959 T0289.try5-opt1-scwrl.pdb.gz 312 0.5787 1.7746 1.8418 3.3130 3.2113 3.4590 3.5866 0.3322 -4.8601 0.4603 0.1636 -0.0872 0.7124 0.0737 0.1097 0.4333 0.4948 0.4638 2.6828 -0.4465 -0.3564 -0.1576 -0.1215 0.0000 0.0000 214.0355 T0289.try6-opt1-scwrl.pdb.gz 312 0.5814 1.7685 1.8360 3.3527 3.1983 3.4538 3.5803 0.2879 -4.8866 0.4665 0.1629 -0.0828 0.7858 0.0769 0.1061 0.4356 0.4983 0.4565 2.6133 -0.4644 -0.3639 -0.1592 -0.1228 0.0000 0.0000 214.2808 T0289.try5-opt2.gromacs0.pdb.gz 312 0.5646 1.7893 1.8441 3.1935 3.1361 3.4487 3.5782 0.2922 -2.0509 0.4579 0.2704 0.0291 0.0569 0.0481 0.0805 1.0898 1.2648 1.1975 2.6094 -0.4855 -0.3499 -0.1549 -0.1205 -0.8991 0.0000 214.6422 T0289.try4-opt1-scwrl.pdb.gz 312 0.5769 1.7860 1.8350 3.3095 3.2189 3.4780 3.5875 0.2676 -4.7357 0.4201 0.1539 -0.0881 0.7195 0.1250 0.1073 0.4298 0.4975 0.4642 2.7141 -0.4495 -0.3479 -0.1514 -0.1170 0.0000 0.0000 215.8780 T0289.try4-opt2.gromacs0.pdb.gz 312 0.5706 1.7799 1.8399 3.2184 3.1449 3.4763 3.5877 0.2932 -2.1051 0.5342 0.2826 0.0020 0.0513 0.0353 0.0863 1.0762 1.2481 1.1837 2.7298 -0.4806 -0.3422 -0.1470 -0.1141 -1.0207 0.0000 218.1117 T0289.try1-opt2.gromacs0.pdb.gz 312 0.5802 1.7697 1.8738 3.2438 3.1488 3.4274 3.5579 0.1458 -2.2830 0.6080 0.3091 0.0041 0.1176 0.1154 0.1095 1.0951 1.2833 1.2406 2.3916 -0.4568 -0.3225 -0.1439 -0.1006 0.0000 0.0000 219.2261 T0289.try1-opt1.pdb.gz 312 0.5855 1.8061 1.8660 3.3263 3.2504 3.4956 3.5985 0.3256 -3.7075 0.4240 0.1249 -0.0171 0.6033 0.1795 0.0956 0.7233 0.8481 0.8132 2.4494 -0.4240 -0.3269 -0.1485 -0.1164 0.0000 0.0000 219.8864 T0289.try2-opt2.gromacs0.pdb.gz 312 0.5753 1.7872 1.8519 3.2270 3.1780 3.4708 3.5979 0.2480 -2.3634 0.6264 0.2990 0.0153 0.1033 0.0641 0.0862 1.1003 1.2725 1.2043 2.8459 -0.4822 -0.3344 -0.1412 -0.1027 -0.9850 0.0000 222.2660 T0289.try3-opt2.gromacs0.pdb.gz 312 0.5733 1.7923 1.8094 3.2437 3.1902 3.4766 3.5670 0.2758 -2.6653 0.4296 0.2827 -0.0111 0.1058 0.0577 0.0667 1.0805 1.2732 1.2345 3.2525 -0.4523 -0.3147 -0.1402 -0.1080 -1.0337 0.0000 222.7336 T0289.try2-opt1.pdb.gz 312 0.5766 1.8001 1.8532 3.2913 3.2275 3.4934 3.6136 0.3215 -3.8722 0.4187 0.1294 0.0219 0.5959 0.1154 0.1001 0.8154 0.9233 0.8544 2.8390 -0.4644 -0.3339 -0.1371 -0.1075 0.0000 0.0000 223.5438 T0289.try1-opt1-scwrl.pdb.gz 312 0.5901 1.8061 1.8660 3.3179 3.2749 3.5069 3.5971 0.2978 -3.9853 0.4240 0.1249 -0.0171 0.8635 0.1795 0.0956 0.7233 0.8481 0.8132 2.4391 -0.4187 -0.3269 -0.1485 -0.1164 0.0000 0.0000 224.1647 T0289.try2-opt1-scwrl.pdb.gz 312 0.5831 1.8001 1.8532 3.2888 3.2526 3.5183 3.6063 0.2959 -4.1955 0.4187 0.1294 0.0219 0.7892 0.1154 0.1001 0.8154 0.9233 0.8544 2.8586 -0.4454 -0.3339 -0.1371 -0.1075 0.0000 0.0000 226.9311 T0289.try3-opt1.pdb.gz 312 0.5805 1.7783 1.8223 3.2944 3.2598 3.5259 3.5817 0.3207 -3.7588 0.4146 0.1243 -0.0434 0.5813 0.0673 0.1017 0.8052 0.9516 0.9189 3.1846 -0.4492 -0.3339 -0.1429 -0.1077 -0.9561 0.0000 227.1335 T0289.try3-opt1-scwrl.pdb.gz 312 0.5796 1.7783 1.8223 3.2952 3.2712 3.5113 3.5721 0.3345 -4.1669 0.4146 0.1243 -0.0434 0.7735 0.0673 0.1017 0.8052 0.9516 0.9189 3.1912 -0.4386 -0.3339 -0.1429 -0.1077 0.0000 0.0000 229.5225