# 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 + 20 * 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 T0296.try2-opt2.pdb.gz 445 0.5310 1.7921 1.8311 3.1433 3.1637 3.5246 3.6254 1.6523 -5.3277 0.4779 0.2170 -0.1305 0.2762 0.0876 0.0672 0.4375 0.4843 0.4877 -0.3158 -0.4134 -0.2929 -0.0552 -0.0404 0.0000 0.0000 0.0000 181.8393 T0296.try5-opt2.pdb.gz 445 0.5376 1.8468 1.9029 3.1676 3.1725 3.4966 3.6614 2.0027 -5.2507 0.4605 0.2251 -0.1418 0.2529 0.0989 0.0738 0.5188 0.5346 0.5388 -0.4279 -0.3836 -0.2771 -0.0507 -0.0391 0.0000 0.0000 0.0000 182.5647 T0296.try2-opt2.repack-nonPC.pdb.gz 445 0.5261 1.7921 1.8311 3.1685 3.1701 3.5415 3.6307 1.6587 -4.7963 0.4779 0.2170 -0.1305 0.1759 0.0876 0.0672 0.4375 0.4843 0.4877 -0.3123 -0.4031 -0.2929 -0.0552 -0.0404 0.0000 0.0000 0.0000 183.3358 T0296.try5-opt2.repack-nonPC.pdb.gz 445 0.5269 1.8468 1.9029 3.1953 3.1734 3.5100 3.6694 2.0219 -4.7056 0.4605 0.2251 -0.1418 0.1696 0.0989 0.0738 0.5188 0.5346 0.5388 -0.4201 -0.3892 -0.2771 -0.0507 -0.0391 0.0000 0.0000 0.0000 184.3039 T0296.try7-opt2.pdb.gz 445 0.5375 1.8206 1.8646 3.1656 3.2008 3.4882 3.5815 1.3561 -5.3412 0.4856 0.2361 -0.1129 0.2288 0.0899 0.0892 0.4497 0.4855 0.4892 -0.1552 -0.3526 -0.2442 -0.0514 -0.0401 0.0000 0.0000 0.0000 186.6315 T0296.try7-opt2.repack-nonPC.pdb.gz 445 0.5396 1.8206 1.8646 3.1746 3.2112 3.4939 3.5893 1.3866 -4.6996 0.4856 0.2361 -0.1129 0.1402 0.0899 0.0892 0.4497 0.4855 0.4892 -0.1538 -0.3527 -0.2442 -0.0514 -0.0401 0.0000 0.0000 0.0000 188.6557 T0296.try3-opt2.pdb.gz 445 0.5405 1.8449 1.8823 3.1848 3.1914 3.4807 3.5554 1.2575 -4.8951 0.5515 0.2325 -0.1727 0.2867 0.0764 0.0736 0.6106 0.6310 0.6297 -0.1102 -0.3709 -0.2567 -0.0565 -0.0415 0.0000 0.0000 0.0000 190.2973 T0296.try5-opt2.gromacs0.pdb.gz 445 0.5360 1.8623 1.9188 3.1684 3.1906 3.5023 3.6601 2.0060 -3.6125 0.2814 0.2737 -0.1242 0.0564 0.0562 0.0712 1.0919 1.1126 1.1125 -0.4086 -0.3976 -0.2729 -0.0483 -0.0371 0.0000 0.0000 0.0000 191.0045 T0296.try2-opt2.gromacs0.pdb.gz 445 0.5290 1.7995 1.8390 3.1692 3.1796 3.5204 3.6253 1.6559 -3.4863 0.3989 0.2655 -0.1364 0.0676 0.0404 0.0504 1.1286 1.1524 1.1466 -0.3125 -0.4151 -0.2804 -0.0506 -0.0366 0.0000 0.0000 0.0000 191.5294 T0296.try3-opt2.repack-nonPC.pdb.gz 445 0.5464 1.8449 1.8823 3.2236 3.2246 3.5068 3.5710 1.3094 -4.3945 0.5515 0.2325 -0.1727 0.1541 0.0764 0.0736 0.6106 0.6310 0.6297 -0.1125 -0.3733 -0.2567 -0.0565 -0.0415 0.0000 0.0000 0.0000 191.9979 T0296.try2-opt1-scwrl.pdb.gz 445 0.5359 1.8100 1.8457 3.2524 3.2370 3.5905 3.6606 2.1240 -4.9862 0.4785 0.2252 -0.1249 0.3148 0.1034 0.0538 0.7658 0.7735 0.7672 -0.3019 -0.3881 -0.2741 -0.0478 -0.0348 0.0000 0.0000 0.0000 192.5587 T0296.try5-opt1-scwrl.pdb.gz 445 0.5371 1.8459 1.9040 3.2445 3.2250 3.5620 3.6897 2.5023 -4.8921 0.4831 0.2310 -0.1113 0.3038 0.0966 0.0650 0.7134 0.7542 0.7602 -0.4060 -0.3573 -0.2583 -0.0443 -0.0313 0.0000 0.0000 0.0000 192.7084 T0296.try2-opt1.pdb.gz 445 0.5392 1.8100 1.8457 3.2298 3.2251 3.5895 3.6614 2.1062 -4.9015 0.4785 0.2252 -0.1249 0.3532 0.1034 0.0538 0.7658 0.7735 0.7672 -0.3068 -0.3916 -0.2741 -0.0478 -0.0348 0.0000 0.0000 0.0000 193.0598 T0296.try5-opt1.pdb.gz 445 0.5371 1.8459 1.9040 3.2494 3.2256 3.5602 3.6889 2.5173 -4.8390 0.4831 0.2310 -0.1113 0.3284 0.0966 0.0650 0.7134 0.7542 0.7602 -0.4098 -0.3564 -0.2583 -0.0443 -0.0313 0.0000 0.0000 0.0000 193.4836 T0296.try7-opt1-scwrl.pdb.gz 445 0.5412 1.8229 1.8653 3.2236 3.2329 3.5180 3.6026 1.6790 -4.9133 0.4815 0.2377 -0.1102 0.3349 0.1011 0.0767 0.7347 0.7570 0.7615 -0.1421 -0.3220 -0.2209 -0.0455 -0.0340 0.0000 0.0000 0.0000 196.2805 T0296.try7-opt1.pdb.gz 445 0.5355 1.8229 1.8653 3.2201 3.2233 3.5139 3.5988 1.6732 -4.8402 0.4815 0.2377 -0.1102 0.3443 0.1011 0.0767 0.7347 0.7570 0.7615 -0.1417 -0.3119 -0.2209 -0.0455 -0.0340 0.0000 0.0000 0.0000 196.4721 T0296.try3-opt2.gromacs0.pdb.gz 445 0.5404 1.8562 1.8882 3.2158 3.2059 3.4943 3.5558 1.2623 -3.2946 0.3837 0.2639 -0.1579 0.0659 0.0382 0.0424 1.2695 1.2942 1.2924 -0.1014 -0.3736 -0.2519 -0.0551 -0.0407 0.0000 0.0000 0.0000 197.1761 T0296.try7-opt2.gromacs0.pdb.gz 445 0.5403 1.8313 1.8486 3.2012 3.2152 3.4981 3.5830 1.3568 -3.4095 0.3249 0.2815 -0.0760 0.0521 0.0315 0.0645 1.2443 1.2857 1.2920 -0.1408 -0.3675 -0.2437 -0.0497 -0.0367 0.0000 0.0000 0.0000 197.6669 T0296.try3-opt1.pdb.gz 445 0.5480 1.8609 1.9006 3.2621 3.2379 3.5336 3.5702 1.3335 -4.5855 0.4933 0.2346 -0.1577 0.3693 0.0629 0.0625 0.8372 0.8690 0.8643 -0.0957 -0.3454 -0.2287 -0.0465 -0.0333 0.0000 0.0000 0.0000 199.5307 T0296.try14-opt2.pdb.gz 445 0.5513 1.7950 1.8458 3.1736 3.1564 3.4126 3.5150 0.2513 -4.7354 0.6373 0.2688 -0.1589 0.4016 0.1416 0.1303 0.6107 0.6515 0.6507 0.2968 -0.3323 -0.2319 -0.0731 -0.0510 0.0000 0.0000 0.0000 199.7334 T0296.try3-opt1-scwrl.pdb.gz 445 0.5481 1.8609 1.9006 3.3082 3.2584 3.5391 3.5676 1.3539 -4.7543 0.4933 0.2346 -0.1577 0.3619 0.0629 0.0625 0.8372 0.8690 0.8643 -0.0984 -0.3309 -0.2287 -0.0465 -0.0333 0.0000 0.0000 0.0000 199.7714 T0296.try14-opt2.repack-nonPC.pdb.gz 445 0.5487 1.7950 1.8458 3.2128 3.2118 3.4307 3.5151 0.2671 -4.2746 0.6373 0.2688 -0.1589 0.2681 0.1416 0.1303 0.6107 0.6515 0.6507 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T0296.try1-opt2.pdb.gz 445 0.5306 1.7279 1.7870 3.2329 3.2953 3.6038 3.6670 1.8357 -5.3460 0.4069 0.1919 -0.0291 0.4766 0.1236 0.1345 0.4189 0.4158 0.4135 0.4642 -0.4116 -0.2929 -0.0518 -0.0272 0.0000 0.0000 0.0000 211.0683 T0296.try14-opt1-scwrl.pdb.gz 445 0.5542 1.7926 1.8393 3.2363 3.2205 3.4706 3.5309 0.3849 -4.4371 0.5735 0.2732 -0.1250 0.5993 0.1079 0.1165 1.0773 1.1007 1.1003 0.3113 -0.2957 -0.2134 -0.0640 -0.0467 0.0000 0.0000 0.0000 212.0245 T0296.try12-opt2.gromacs0.pdb.gz 445 0.5186 1.7763 1.8299 3.2588 3.3449 3.6986 3.8290 4.5106 -3.0826 0.6955 0.3007 -0.1214 0.1156 0.1101 0.1056 1.1227 1.1366 1.1260 -0.2736 -0.4217 -0.2820 -0.0316 -0.0140 0.0000 0.0000 0.0000 216.9057 T0296.try10-opt2.pdb.gz 445 0.5517 1.7806 1.8116 3.3263 3.4145 3.7495 3.8393 1.9862 -5.1116 0.3084 0.1741 -0.0388 0.4682 0.1730 0.1551 0.9129 0.8821 0.8915 0.1606 -0.3807 -0.2694 -0.0346 -0.0234 0.0000 0.0000 0.0000 218.7508 T0296.try10-opt2.repack-nonPC.pdb.gz 445 0.5468 1.7806 1.8116 3.3575 3.4189 3.7746 3.8497 2.0103 -4.7335 0.3084 0.1741 -0.0388 0.3506 0.1730 0.1551 0.9129 0.8821 0.8915 0.1703 -0.3602 -0.2694 -0.0346 -0.0234 0.0000 0.0000 0.0000 219.5439 T0296.try4-opt1-scwrl.pdb 445 0.5279 1.7857 1.8620 3.3592 3.6158 3.9096 3.9727 2.5681 -5.9735 0.2832 0.1321 -0.1844 0.3678 0.1348 0.0215 0.9595 0.8575 0.8492 0.3159 -0.3612 -0.2879 -0.0094 0.0000 0.0000 0.0000 0.0000 219.6461 T0296.try4-opt1.pdb 445 0.5284 1.7857 1.8620 3.3573 3.6108 3.9031 3.9687 2.5531 -5.8738 0.2832 0.1321 -0.1844 0.3687 0.1348 0.0215 0.9595 0.8575 0.8492 0.3128 -0.3543 -0.2879 -0.0094 0.0000 0.0000 0.0000 0.0000 219.8672 T0296.try8-opt2.repack-nonPC.pdb.gz 445 0.5268 1.8326 1.8778 3.3630 3.6047 4.0194 4.0804 3.8702 -4.8824 0.3311 0.1145 -0.0066 0.1416 0.0292 0.0504 1.0320 1.0762 1.0771 0.0306 -0.4329 -0.3407 -0.0274 -0.0117 0.0000 0.0000 0.0000 220.0636 T0296.try8-opt2.pdb.gz 445 0.5378 1.8326 1.8778 3.3738 3.5913 4.0028 4.0735 3.8628 -5.0797 0.3311 0.1145 -0.0066 0.2174 0.0292 0.0504 1.0320 1.0762 1.0771 0.0291 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