# 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 + 60 * soft_clashes + 2 * backbone_clashes + 100 * break + 2 * pred_alpha2k + 2 * pred_alpha04 + 2 * pred_alpha06 + 40 * 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 T0384.try7-opt1.pdb.gz 325 0.5381 1.7525 1.7500 3.0021 2.9380 3.2757 3.4865 0.1629 -4.3211 0.5584 0.1189 -0.0583 0.1734 0.0985 0.0501 0.1271 0.1767 0.1790 -1.7170 -0.6490 -0.4559 -0.1986 -0.1591 0.0000 0.0000 0.0000 92.6065 T0384.try7-opt2.pdb.gz 325 0.5370 1.7506 1.7579 2.9829 2.9366 3.2722 3.4889 0.1667 -4.4616 0.5467 0.1190 -0.0560 0.1636 0.0923 0.0491 0.1269 0.1765 0.1788 -1.6307 -0.6594 -0.4615 -0.2012 -0.1603 0.0000 0.0000 0.0000 93.9172 T0384.try5-opt2.pdb.gz 325 0.5370 1.7480 1.7515 3.0072 2.9301 3.2691 3.4841 0.1639 -4.2950 0.5432 0.1233 -0.0591 0.1746 0.0985 0.0558 0.1138 0.1658 0.1679 -1.6827 -0.6505 -0.4549 -0.1963 -0.1585 0.0000 0.0000 0.0000 94.5917 T0384.try5-opt2.repack-nonPC.pdb.gz 325 0.5441 1.7480 1.7515 3.1270 2.9824 3.2907 3.4971 0.1803 -4.2396 0.5432 0.1233 -0.0591 0.1531 0.0985 0.0558 0.1138 0.1658 0.1679 -1.6785 -0.6275 -0.4549 -0.1963 -0.1585 0.0000 0.0000 0.0000 97.2369 T0384.try11-opt2.pdb.gz 325 0.5358 1.7527 1.7286 3.0163 2.8943 3.2138 3.4622 0.1213 -4.7458 0.5461 0.1416 -0.0750 0.2541 0.2000 0.0684 0.0299 0.0443 0.0427 -1.7114 -0.6522 -0.4662 -0.1898 -0.1327 0.0000 0.0000 0.0000 97.9590 T0384.try7-opt2.repack-nonPC.pdb.gz 325 0.5400 1.7506 1.7579 3.1468 2.9944 3.3019 3.5018 0.1942 -4.4199 0.5467 0.1190 -0.0560 0.1559 0.0923 0.0491 0.1269 0.1765 0.1788 -1.6060 -0.6370 -0.4615 -0.2012 -0.1603 0.0000 0.0000 0.0000 98.9882 T0384.try6-opt2.pdb.gz 325 0.5316 1.7654 1.7357 3.0234 2.8979 3.2104 3.4606 0.1250 -4.5202 0.5590 0.1479 -0.0722 0.2956 0.2400 0.0777 0.0448 0.0543 0.0461 -1.8208 -0.6477 -0.4659 -0.1910 -0.1276 0.0000 0.0000 0.0000 99.0469 T0384.try5-opt1.pdb.gz 325 0.5379 1.7465 1.7578 3.0279 2.9468 3.2686 3.4819 0.1584 -4.1402 0.5547 0.1248 -0.0730 0.2124 0.1108 0.0565 0.1323 0.1856 0.1873 -1.6713 -0.6385 -0.4481 -0.1927 -0.1564 0.0000 0.0000 0.0000 99.4838 T0384.try7-opt2.gromacs0.pdb.gz 325 0.5394 1.7738 1.7842 3.0318 2.9616 3.2855 3.4905 0.1650 -2.7576 0.2693 0.2530 0.0214 0.0399 0.0338 0.0394 0.5545 0.6667 0.6683 -1.6322 -0.6591 -0.4543 -0.1954 -0.1563 0.0000 0.0000 0.0000 99.5002 T0384.try5-opt2.gromacs0.pdb.gz 325 0.5395 1.7600 1.7595 3.0490 2.9603 3.2814 3.4855 0.1639 -2.6076 0.3153 0.2549 0.0174 0.0436 0.0308 0.0391 0.5452 0.6610 0.6640 -1.6634 -0.6494 -0.4478 -0.1925 -0.1545 0.0000 0.0000 0.0000 99.7650 T0384.try6-opt2.repack-nonPC.pdb.gz 325 0.5455 1.7654 1.7357 3.0860 2.9547 3.2428 3.4727 0.1215 -4.3580 0.5590 0.1479 -0.0722 0.2426 0.2400 0.0777 0.0448 0.0543 0.0461 -1.8086 -0.6230 -0.4659 -0.1910 -0.1276 0.0000 0.0000 0.0000 100.1125 T0384.try11-opt2.repack-nonPC.pdb.gz 325 0.5509 1.7527 1.7286 3.0885 2.9588 3.2286 3.4692 0.1088 -4.3577 0.5461 0.1416 -0.0750 0.2060 0.2000 0.0684 0.0299 0.0443 0.0427 -1.7066 -0.6336 -0.4662 -0.1898 -0.1327 0.0000 0.0000 0.0000 100.1334 T0384.try5-opt2.gromacs0.repack-nonPC.pdb.gz 325 0.5501 1.7600 1.7595 3.1454 2.9830 3.3004 3.4942 0.1640 -2.7591 0.3153 0.2549 0.0174 0.0431 0.0308 0.0391 0.5452 0.6610 0.6640 -1.6712 -0.6644 -0.4478 -0.1925 -0.1545 0.0000 0.0000 0.0000 100.9762 T0384.try7-opt2.gromacs0.repack-nonPC.pdb.gz 325 0.5464 1.7738 1.7842 3.1126 2.9872 3.2962 3.4991 0.1743 -2.9054 0.2693 0.2530 0.0214 0.0434 0.0338 0.0394 0.5545 0.6667 0.6683 -1.6289 -0.6465 -0.4543 -0.1954 -0.1563 0.0000 0.0000 0.0000 101.2161 T0384.try11-opt1.pdb.gz 325 0.5345 1.7540 1.7333 3.0214 2.8970 3.2131 3.4621 0.1300 -4.5544 0.5509 0.1461 -0.0705 0.2795 0.2092 0.0738 0.0472 0.0571 0.0478 -1.7216 -0.6473 -0.4650 -0.1873 -0.1279 0.0000 0.0000 0.0000 101.5416 T0384.try6-opt1.pdb.gz 325 0.5331 1.7662 1.7365 3.0284 2.9077 3.2135 3.4607 0.1218 -4.3996 0.5768 0.1466 -0.0711 0.3330 0.2431 0.0774 0.0584 0.0708 0.0853 -1.8091 -0.6220 -0.4508 -0.1839 -0.1255 0.0000 0.0000 0.0000 103.7449 T0384.try3-opt2.pdb.gz 325 0.5341 1.7555 1.7563 3.0485 2.9472 3.2590 3.4782 0.1303 -4.1229 0.5138 0.1345 -0.0522 0.2542 0.1108 0.0726 0.1041 0.1511 0.1582 -1.6462 -0.6412 -0.4503 -0.1948 -0.1558 0.0000 0.0000 0.0000 104.4976 T0384.try3-opt2.repack-nonPC.pdb.gz 325 0.5511 1.7555 1.7563 3.1292 2.9948 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-1.3370 -0.6368 -0.4526 -0.1959 -0.1579 0.0000 0.0000 0.0000 120.5132 T0384.try8-opt2.repack-nonPC.pdb.gz 325 0.5457 1.7453 1.7493 3.1095 3.0140 3.2994 3.4876 0.2197 -3.7389 0.7034 0.1384 -0.0587 0.1511 0.0523 0.0937 0.1685 0.2380 0.2440 -1.3514 -0.5990 -0.4298 -0.1793 -0.1427 0.0000 0.0000 0.0000 121.1246 T0384.try7-opt1-scwrl.pdb.gz 325 0.5749 1.7525 1.7500 3.2143 3.0451 3.3157 3.5030 0.1216 -5.1990 0.5584 0.1189 -0.0583 0.7469 0.0985 0.0501 0.1271 0.1767 0.1790 -1.7286 -0.5912 -0.4559 -0.1986 -0.1591 0.0000 0.0000 0.0000 128.9286 T0384.try8-opt1.pdb.gz 325 0.5528 1.7463 1.7549 3.0876 2.9983 3.2895 3.4934 0.1655 -3.9658 0.6892 0.1423 -0.0514 0.2832 0.0646 0.0972 0.1813 0.2498 0.2505 -1.2344 -0.5460 -0.4187 -0.1747 -0.1374 0.0000 0.0000 0.0000 133.4382 T0384.try5-opt1-scwrl.pdb.gz 325 0.5723 1.7465 1.7578 3.2370 3.0590 3.3185 3.5019 0.1169 -5.0898 0.5547 0.1248 -0.0730 0.7739 0.1108 0.0565 0.1323 0.1856 0.1873 -1.6815 -0.5804 -0.4481 -0.1927 -0.1564 0.0000 0.0000 0.0000 134.9677 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