# 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 + 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 T0314.try7-opt2.pdb.gz 106 0.5638 1.6594 1.6540 3.0124 3.1463 3.6192 3.8434 1.3601 -5.5985 0.3709 0.1517 -0.0394 0.1804 0.0094 0.0681 0.3317 0.2954 0.2954 0.0000 -0.6194 -0.4842 -0.1258 -0.0993 0.0000 0.0000 0.0000 169.2600 T0314.try6-opt2.pdb.gz 106 0.5855 1.6366 1.6441 3.0155 3.0475 3.6176 3.8604 0.3386 -5.5558 0.4662 0.1465 0.0002 0.1873 0.1321 0.1018 0.0716 0.0653 0.0653 0.0000 -0.6866 -0.5377 -0.0790 -0.0422 0.0000 0.0000 0.0000 174.1512 T0314.try7-opt2.repack-nonPC.pdb.gz 106 0.5732 1.6594 1.6540 3.1234 3.2187 3.6860 3.8738 1.4961 -5.3743 0.3709 0.1517 -0.0394 0.1296 0.0094 0.0681 0.3317 0.2954 0.2954 0.0000 -0.5812 -0.4842 -0.1258 -0.0993 0.0000 0.0000 0.0000 174.2354 T0314.try6-opt2.repack-nonPC.pdb.gz 106 0.5699 1.6366 1.6441 3.0910 3.1491 3.6799 3.8872 0.4748 -5.5185 0.4662 0.1465 0.0002 0.1261 0.1321 0.1018 0.0716 0.0653 0.0653 0.0000 -0.6552 -0.5377 -0.0790 -0.0422 0.0000 0.0000 0.0000 177.5437 T0314.try7-opt1.pdb.gz 106 0.5862 1.6584 1.6277 3.0984 3.1922 3.6696 3.8743 1.4074 -5.3987 0.4220 0.1339 -0.0726 0.2646 0.0189 0.0478 0.5293 0.4995 0.4995 0.0000 -0.5618 -0.4482 -0.1005 -0.0821 0.0000 0.0000 0.0000 179.1127 T0314.try3-opt2.pdb.gz 106 0.6172 1.6823 1.7599 3.0433 3.1855 3.7771 4.0569 2.3167 -6.2118 0.2230 0.1152 -0.0162 0.1101 0.0472 0.0590 -0.0355 0.0587 0.0587 0.0000 -0.6864 -0.5055 -0.0460 -0.0389 0.0000 0.0000 0.0000 179.2596 T0314.try1-opt2.pdb.gz 106 0.5424 1.6191 1.6786 3.0658 3.0766 3.4849 3.7265 1.5454 -5.3467 0.3611 0.1593 -0.1637 0.2162 0.0566 0.0381 0.5348 0.6430 0.6430 0.0000 -0.4576 -0.3815 -0.0708 -0.0293 0.0000 0.0000 0.0000 179.4015 T0314.try7-opt2.gromacs0.pdb.gz 106 0.5699 1.6580 1.6529 3.0261 3.1814 3.6148 3.8409 1.3584 -3.8946 0.2413 0.2395 -0.0183 0.0496 0.0000 0.0326 1.3986 1.3978 1.3978 0.0000 -0.6116 -0.4742 -0.1275 -0.0984 0.0000 0.0000 0.0000 181.2938 T0314.try5-opt2.pdb.gz 106 0.5892 1.7294 1.7806 3.1625 3.1305 3.5272 3.7422 -0.2007 -4.0453 0.5081 0.1897 -0.1439 0.3068 0.0283 0.1844 0.3503 0.2627 0.2627 0.0000 -0.4937 -0.3368 -0.1989 -0.1113 0.0000 0.0000 0.0000 181.3969 T0314.try2-opt2.pdb.gz 106 0.5994 1.7301 1.7348 3.0828 3.1394 3.6415 3.8368 0.6637 -5.5378 0.2311 0.1192 0.0066 0.1845 0.0660 0.0545 0.3154 0.3559 0.3559 0.0000 -0.5667 -0.4463 -0.0318 -0.0318 0.0000 0.0000 0.0000 181.7010 T0314.try3-opt2.repack-nonPC.pdb.gz 106 0.6087 1.6823 1.7599 3.1000 3.2688 3.8259 4.0724 2.3475 -6.1057 0.2230 0.1152 -0.0162 0.0714 0.0472 0.0590 -0.0355 0.0587 0.0587 0.0000 -0.6360 -0.5055 -0.0460 -0.0389 0.0000 0.0000 0.0000 182.5287 T0314.try7-opt1-scwrl.pdb.gz 106 0.5842 1.6584 1.6277 3.1404 3.2270 3.6756 3.8765 1.4271 -5.3304 0.4220 0.1339 -0.0726 0.3645 0.0189 0.0478 0.5293 0.4995 0.4995 0.0000 -0.5701 -0.4482 -0.1005 -0.0821 0.0000 0.0000 0.0000 182.8484 T0314.try1-opt2.repack-nonPC.pdb.gz 106 0.5450 1.6191 1.6786 3.1847 3.0859 3.5076 3.7240 1.5887 -4.8276 0.3611 0.1593 -0.1637 0.1575 0.0566 0.0381 0.5348 0.6430 0.6430 0.0000 -0.4844 -0.3815 -0.0708 -0.0293 0.0000 0.0000 0.0000 183.1142 T0314.try4-opt2.pdb.gz 106 0.6074 1.6841 1.7128 3.0533 3.2202 3.7507 4.0121 1.7755 -5.7577 0.2506 0.1155 -0.0340 0.1213 0.0472 0.0608 0.1552 0.1389 0.1389 0.0000 -0.5810 -0.3905 -0.0347 -0.0347 0.0000 0.0000 0.0000 184.0285 T0314.try5-opt2.repack-nonPC.pdb.gz 106 0.6206 1.7294 1.7806 3.1987 3.2024 3.5586 3.7725 -0.1483 -3.6141 0.5081 0.1897 -0.1439 0.1953 0.0283 0.1844 0.3503 0.2627 0.2627 0.0000 -0.5207 -0.3368 -0.1989 -0.1113 0.0000 0.0000 0.0000 184.3657 T0314.try6-opt1.pdb.gz 106 0.5699 1.6555 1.6540 3.1040 3.1043 3.6914 3.8877 0.4375 -4.9917 0.4415 0.1426 0.0243 0.2880 0.1415 0.1053 0.4242 0.4330 0.4330 0.0000 -0.6481 -0.5122 -0.0723 -0.0391 0.0000 0.0000 0.0000 186.2203 T0314.try2-opt2.repack-nonPC.pdb.gz 106 0.6227 1.7301 1.7348 3.2041 3.1952 3.6606 3.8369 0.6552 -5.2911 0.2311 0.1192 0.0066 0.1721 0.0660 0.0545 0.3154 0.3559 0.3559 0.0000 -0.5211 -0.4463 -0.0318 -0.0318 0.0000 0.0000 0.0000 186.4710 T0314.try1-opt2.gromacs0.pdb.gz 106 0.5430 1.6314 1.7136 3.1043 3.0834 3.4929 3.7276 1.5473 -3.9167 0.2326 0.2267 -0.1336 0.0502 0.0189 0.0261 1.0408 1.1839 1.1839 0.0000 -0.4685 -0.3650 -0.0744 -0.0295 0.0000 0.0000 0.0000 186.9136 T0314.try3-opt1.pdb.gz 106 0.6179 1.7041 1.7628 3.0669 3.2123 3.7930 4.0725 2.3924 -5.7482 0.1718 0.1040 -0.0081 0.1264 0.0755 0.0513 0.1595 0.2500 0.2500 0.0000 -0.6201 -0.4663 -0.0277 -0.0211 0.0000 0.0000 0.0000 187.3115 T0314.try6-opt1-scwrl.pdb.gz 106 0.5866 1.6555 1.6540 3.1633 3.1598 3.6960 3.9103 0.5103 -5.3830 0.4415 0.1426 0.0243 0.3080 0.1415 0.1053 0.4242 0.4330 0.4330 0.0000 -0.5968 -0.5122 -0.0723 -0.0391 0.0000 0.0000 0.0000 187.4975 T0314.try4-opt2.repack-nonPC.pdb.gz 106 0.6070 1.6841 1.7128 3.1302 3.2694 3.7628 4.0013 1.8179 -5.5522 0.2506 0.1155 -0.0340 0.1076 0.0472 0.0608 0.1552 0.1389 0.1389 0.0000 -0.4785 -0.3905 -0.0347 -0.0347 0.0000 0.0000 0.0000 187.6405 T0314.try3-opt1-scwrl.pdb.gz 106 0.6323 1.7041 1.7628 3.0925 3.2516 3.8247 4.0761 2.4023 -5.9034 0.1718 0.1040 -0.0081 0.1467 0.0755 0.0513 0.1595 0.2500 0.2500 0.0000 -0.5822 -0.4663 -0.0277 -0.0211 0.0000 0.0000 0.0000 189.0302 T0314.try1-opt1.pdb.gz 106 0.5445 1.6599 1.6971 3.0981 3.1006 3.4913 3.7121 1.5247 -4.6329 0.4621 0.1564 -0.1953 0.3626 0.0849 0.0425 0.6906 0.8008 0.8008 0.0000 -0.4529 -0.3584 -0.0631 -0.0268 0.0000 0.0000 0.0000 189.6005 T0314.try2-opt1.pdb.gz 106 0.6159 1.7218 1.7271 3.1585 3.2387 3.7375 3.8958 0.8113 -5.2951 0.2178 0.1043 0.0942 0.2146 0.0377 0.0340 0.3640 0.3904 0.3904 0.0000 -0.5515 -0.4382 -0.0227 -0.0227 0.0000 0.0000 0.0000 189.7344 T0314.try6-opt2.gromacs0.pdb.gz 106 0.5955 1.6638 1.6803 3.0565 3.0641 3.6247 3.8648 0.3441 -3.5622 0.4994 0.2617 0.1098 0.0682 0.1792 0.0691 0.8156 0.8649 0.8649 0.0000 -0.6539 -0.4945 -0.0637 -0.0375 0.0000 0.0000 0.0000 190.1272 T0314.try2-opt1-scwrl.pdb.gz 106 0.6269 1.7218 1.7271 3.1681 3.2285 3.7370 3.8991 0.7975 -5.2623 0.2178 0.1043 0.0942 0.2453 0.0377 0.0340 0.3640 0.3904 0.3904 0.0000 -0.5410 -0.4382 -0.0227 -0.0227 0.0000 0.0000 0.0000 190.6493 T0314.try2-opt2.gromacs0.pdb.gz 106 0.6018 1.7237 1.7299 3.0923 3.1718 3.6642 3.8449 0.6646 -3.9792 0.3274 0.2383 0.0782 0.0368 0.0377 0.0319 0.7642 0.8990 0.8990 0.0000 -0.5975 -0.4416 -0.0301 -0.0301 0.0000 0.0000 0.0000 191.7582 T0314.try5-opt1.pdb.gz 106 0.6261 1.7346 1.7943 3.2372 3.2050 3.6015 3.7712 -0.1129 -3.7313 0.5617 0.1834 -0.1490 0.4010 0.0189 0.1868 0.5371 0.4534 0.4534 0.0000 -0.4732 -0.3183 -0.1842 -0.1076 0.0000 0.0000 0.0000 192.3465 T0314.try3-opt2.gromacs0.pdb.gz 106 0.6185 1.6888 1.7890 3.0946 3.2110 3.7877 4.0596 2.3179 -4.3841 0.1779 0.2152 0.0776 0.0134 0.0094 0.0331 0.7894 0.9863 0.9863 0.0000 -0.6711 -0.4793 -0.0423 -0.0352 0.0000 0.0000 0.0000 194.2487 T0314.try4-opt1.pdb.gz 106 0.6258 1.6972 1.7038 3.1446 3.2998 3.7960 4.0272 1.8283 -5.1882 0.2256 0.1050 0.0755 0.1792 0.0660 0.0434 0.4149 0.3944 0.3944 0.0000 -0.5053 -0.3778 -0.0255 -0.0255 0.0000 0.0000 0.0000 195.0716 T0314.try1-opt1-scwrl.pdb.gz 106 0.5644 1.6599 1.6971 3.1775 3.1751 3.4896 3.7243 1.5222 -4.8535 0.4621 0.1564 -0.1953 0.6503 0.0849 0.0425 0.6906 0.8008 0.8008 0.0000 -0.4377 -0.3584 -0.0631 -0.0268 0.0000 0.0000 0.0000 197.3388 T0314.try4-opt2.gromacs0.pdb.gz 106 0.6069 1.6826 1.7180 3.1057 3.2545 3.7620 4.0136 1.7839 -3.9669 0.2088 0.2374 0.0692 0.0195 0.0377 0.0300 0.9400 0.9741 0.9741 0.0000 -0.5950 -0.3759 -0.0338 -0.0338 0.0000 0.0000 0.0000 197.7205 T0314.try5-opt1-scwrl.pdb.gz 106 0.6247 1.7346 1.7943 3.2862 3.3130 3.6560 3.7928 -0.1185 -4.2934 0.5617 0.1834 -0.1490 0.6535 0.0189 0.1868 0.5371 0.4534 0.4534 0.0000 -0.4629 -0.3183 -0.1842 -0.1076 0.0000 0.0000 0.0000 198.4273 T0314.try4-opt1-scwrl.pdb.gz 106 0.6227 1.6972 1.7038 3.1603 3.3282 3.8178 4.0302 1.9034 -5.0950 0.2256 0.1050 0.0755 0.2770 0.0660 0.0434 0.4149 0.3944 0.3944 0.0000 -0.4812 -0.3778 -0.0255 -0.0255 0.0000 0.0000 0.0000 198.8653 T0314.try5-opt2.gromacs0.pdb.gz 106 0.6123 1.7675 1.8310 3.2301 3.1812 3.5708 3.7437 -0.2005 -1.7893 1.4003 0.3347 -0.0162 0.2080 0.0849 0.1343 1.8389 1.7591 1.7591 0.0000 -0.4818 -0.3040 -0.1786 -0.1027 0.0000 0.0000 0.0000 209.5609