# 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 T0383.try13-opt2.pdb.gz 127 0.5560 1.6910 1.7393 3.1169 3.1392 3.6306 3.8477 2.4200 -4.9267 0.5360 0.1607 -0.0978 0.1782 0.0551 0.0709 0.1312 0.1453 0.1694 1.3181 -0.5587 -0.4364 -0.2187 -0.1965 0.0000 0.0000 0.0000 176.2740 T0383.try13-opt2.repack-nonPC.pdb.gz 127 0.5567 1.6910 1.7393 3.2010 3.1718 3.6820 3.8733 2.5023 -4.5317 0.5360 0.1607 -0.0978 0.1080 0.0551 0.0709 0.1312 0.1453 0.1694 1.3338 -0.5661 -0.4364 -0.2187 -0.1965 0.0000 0.0000 0.0000 179.9555 T0383.try13-opt1.pdb.gz 127 0.5606 1.6857 1.7692 3.2280 3.2257 3.6966 3.8900 2.5865 -4.6572 0.5355 0.1493 -0.1075 0.1858 0.0551 0.0496 0.4688 0.4719 0.4847 1.5107 -0.5092 -0.4073 -0.2015 -0.1863 0.0000 0.0000 0.0000 187.9756 T0383.try7-opt2.pdb.gz 127 0.5440 1.6838 1.7432 3.1137 3.1169 3.6055 3.8350 2.5045 -4.9005 0.4501 0.1288 -0.1481 0.1456 0.0236 0.0247 0.5299 0.5248 0.5448 2.7461 -0.6136 -0.4316 -0.2042 -0.1971 0.0000 0.0000 0.0000 188.4494 T0383.try13-opt2.gromacs0.pdb.gz 127 0.5552 1.6931 1.7696 3.1428 3.1582 3.6394 3.8535 2.4207 -2.9600 0.2423 0.2446 0.0279 0.0448 0.0236 0.0373 1.1754 1.1214 1.1659 1.3512 -0.5629 -0.4229 -0.2057 -0.1939 0.0000 0.0000 0.0000 190.1709 T0383.try13-opt1-scwrl.pdb.gz 127 0.5706 1.6857 1.7692 3.2484 3.2556 3.7114 3.9007 2.6352 -4.7746 0.5355 0.1493 -0.1075 0.2522 0.0551 0.0496 0.4688 0.4719 0.4847 1.5135 -0.5087 -0.4073 -0.2015 -0.1863 0.0000 0.0000 0.0000 190.1751 T0383.try13-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5593 1.6931 1.7696 3.2177 3.1989 3.6828 3.8764 2.5692 -3.4703 0.2423 0.2446 0.0279 0.0432 0.0236 0.0373 1.1754 1.1214 1.1659 1.3573 -0.5444 -0.4229 -0.2057 -0.1939 0.0000 0.0000 0.0000 190.8064 T0383.try7-opt2.repack-nonPC.pdb.gz 127 0.5572 1.6838 1.7432 3.2099 3.1665 3.6625 3.8862 2.6318 -4.6317 0.4501 0.1288 -0.1481 0.1123 0.0236 0.0247 0.5299 0.5248 0.5448 2.7462 -0.5354 -0.4316 -0.2042 -0.1971 0.0000 0.0000 0.0000 193.5168 T0383.try7-opt2.gromacs0.pdb.gz 127 0.5450 1.6934 1.7335 3.1372 3.1344 3.6107 3.8347 2.5002 -3.8792 0.2337 0.2160 -0.0667 0.0435 0.0236 0.0174 1.1819 1.1455 1.1928 2.7498 -0.5995 -0.4242 -0.1955 -0.1912 0.0000 0.0000 0.0000 197.1779 T0383.try7-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5348 1.6934 1.7335 3.2104 3.1656 3.6508 3.8578 2.5936 -3.9693 0.2337 0.2160 -0.0667 0.0314 0.0236 0.0174 1.1819 1.1455 1.1928 2.7414 -0.5329 -0.4242 -0.1955 -0.1912 0.0000 0.0000 0.0000 199.2080 T0383.try7-opt1.pdb.gz 127 0.5591 1.6911 1.7421 3.2372 3.1741 3.6766 3.9082 2.6893 -4.4340 0.5198 0.1124 -0.1171 0.1933 0.0394 0.0167 0.7264 0.7037 0.7320 2.7477 -0.5507 -0.4175 -0.1988 -0.1909 0.0000 0.0000 0.0000 199.2482 T0383.try7-opt1-scwrl.pdb.gz 127 0.5565 1.6911 1.7421 3.2561 3.1664 3.6786 3.9062 2.6618 -4.5075 0.5198 0.1124 -0.1171 0.2180 0.0394 0.0167 0.7264 0.7037 0.7320 2.7477 -0.5180 -0.4175 -0.1988 -0.1909 0.0000 0.0000 0.0000 199.5949 T0383.try12-opt2.pdb.gz 127 0.5490 1.7552 1.7833 3.1082 3.0987 3.7108 3.9457 3.1108 -4.2826 0.4749 0.1420 0.0806 0.0893 0.0315 0.0397 0.5388 0.5813 0.5864 5.5158 -0.5303 -0.4029 -0.2117 -0.2149 0.0000 0.0000 0.0000 222.5741 T0383.try12-opt2.repack-nonPC.pdb.gz 127 0.5581 1.7552 1.7833 3.1785 3.1793 3.7541 3.9737 3.1484 -4.0500 0.4749 0.1420 0.0806 0.0827 0.0315 0.0397 0.5388 0.5813 0.5864 5.5289 -0.5388 -0.4029 -0.2117 -0.2149 0.0000 0.0000 0.0000 227.3607 T0383.try12-opt1.pdb.gz 127 0.5670 1.7634 1.7830 3.2030 3.1432 3.7692 3.9739 3.1573 -4.1189 0.5360 0.1250 0.0904 0.1878 0.0394 0.0273 0.7040 0.7877 0.7921 5.5298 -0.5238 -0.3874 -0.2050 -0.2008 0.0000 0.0000 0.0000 231.8930 T0383.try12-opt2.gromacs0.pdb.gz 127 0.5577 1.7680 1.8066 3.1508 3.1154 3.7169 3.9500 3.1101 -3.3497 0.2419 0.2405 0.0757 0.0232 0.0079 0.0179 1.2369 1.2683 1.2882 5.5263 -0.5470 -0.3917 -0.2018 -0.2026 0.0000 0.0000 0.0000 231.9987 T0383.try12-opt1-scwrl.pdb.gz 127 0.5691 1.7634 1.7830 3.2230 3.1785 3.7789 3.9778 3.2152 -4.4808 0.5360 0.1250 0.0904 0.2093 0.0394 0.0273 0.7040 0.7877 0.7921 5.5354 -0.4983 -0.3874 -0.2050 -0.2008 0.0000 0.0000 0.0000 232.0185 T0383.try12-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5480 1.7680 1.8066 3.2061 3.1902 3.7646 3.9714 3.1447 -3.3337 0.2419 0.2405 0.0757 0.0209 0.0079 0.0179 1.2369 1.2683 1.2882 5.5185 -0.5023 -0.3917 -0.2018 -0.2026 0.0000 0.0000 0.0000 235.2508 T0383.try11-opt2.pdb.gz 127 0.5934 1.7436 1.8163 3.2130 3.1607 3.6729 3.9413 2.7374 -4.3025 0.5326 0.1314 -0.0851 0.2226 0.0866 0.0261 0.6499 0.7186 0.6825 6.4248 -0.4997 -0.3594 -0.2207 -0.2174 0.0000 0.0000 0.0000 235.8291 T0383.try9-opt2.pdb.gz 127 0.5509 1.6841 1.7148 3.0478 3.1079 3.6885 3.9756 2.6764 -4.8882 0.4213 0.1443 -0.0836 0.1151 0.0236 0.1042 0.4498 0.4295 0.4603 7.7948 -0.6446 -0.5084 -0.2405 -0.2306 0.0000 0.0000 0.0000 237.1807 T0383.try11-opt2.repack-nonPC.pdb.gz 127 0.5967 1.7436 1.8163 3.3229 3.2231 3.6827 3.9471 2.7651 -3.7404 0.5326 0.1314 -0.0851 0.1527 0.0866 0.0261 0.6499 0.7186 0.6825 6.4396 -0.4464 -0.3594 -0.2207 -0.2174 0.0000 0.0000 0.0000 240.8338 T0383.try9-opt2.repack-nonPC.pdb.gz 127 0.5726 1.6841 1.7148 3.2107 3.1930 3.7202 3.9792 2.7113 -4.6262 0.4213 0.1443 -0.0836 0.0914 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0.0000 246.6514 T0383.try11-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5889 1.7848 1.8481 3.3017 3.2355 3.7100 3.9608 2.7787 -3.0804 0.2667 0.2587 0.0302 0.0608 0.0394 0.0208 1.3882 1.4426 1.4071 6.4474 -0.4875 -0.3502 -0.2102 -0.2120 0.0000 0.0000 0.0000 248.5484 T0383.try9-opt1-scwrl.pdb.gz 127 0.5667 1.7006 1.7244 3.2297 3.2405 3.7276 3.9919 2.7079 -4.7769 0.4439 0.1415 -0.0794 0.2580 0.0394 0.1009 0.5624 0.5572 0.5902 7.7001 -0.6069 -0.4838 -0.2271 -0.2216 0.0000 0.0000 0.0000 248.8317 T0383.try5-opt2.pdb.gz 127 0.5452 1.6625 1.6730 2.9879 3.0265 3.5717 3.7663 2.9031 -5.3155 0.3192 0.1034 -0.1550 0.1140 0.0394 0.0245 0.3185 0.2725 0.3253 9.4667 -0.6840 -0.5247 -0.1782 -0.1666 0.0000 0.0000 0.0000 249.5404 T0383.try9-opt2.gromacs0.pdb.gz 127 0.5572 1.7150 1.7349 3.0714 3.1152 3.6993 3.9737 2.6785 -3.2252 0.3246 0.2676 -0.0257 0.0654 0.1339 0.0702 1.1033 1.0579 1.1039 7.8205 -0.6254 -0.4937 -0.2288 -0.2243 0.0000 0.0000 0.0000 250.6270 T0383.try9-opt2.gromacs0.repack-nonPC.pdb.gz 127 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