# 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 + 20 * hbond_geom_beta + 10 * 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 T0382.try2-opt2.pdb.gz 123 0.5226 1.5506 1.5834 2.8737 2.9449 3.4274 3.6935 1.3217 -6.8012 0.1389 0.0912 -0.1320 0.0649 0.0163 0.0164 -0.3161 -0.3902 -0.3503 -0.5882 -0.7822 -0.6257 -0.0228 0.0000 0.0000 0.0000 0.0000 148.5034 T0382.try3-opt2.pdb.gz 123 0.5576 1.5345 1.6198 2.8192 2.9549 3.4252 3.6779 0.5990 -6.6787 0.1392 0.1055 -0.1764 0.0757 0.0000 0.0169 -0.3009 -0.3456 -0.3210 -0.5646 -0.7509 -0.5919 -0.0109 0.0000 0.0000 0.0000 0.0000 148.8474 T0382.try12-opt2.pdb.gz 123 0.5200 1.5724 1.6429 2.8287 2.9669 3.4362 3.7241 1.3212 -6.7214 0.1194 0.0991 -0.1009 0.0918 0.0244 0.0233 -0.3628 -0.4068 -0.3814 -0.5633 -0.7546 -0.6444 -0.0168 0.0000 0.0000 0.0000 0.0000 150.4926 T0382.try2-opt2.repack-nonPC.pdb.gz 123 0.5297 1.5506 1.5834 2.9515 2.9900 3.4602 3.6939 1.3095 -6.6247 0.1389 0.0912 -0.1320 0.0311 0.0163 0.0164 -0.3161 -0.3902 -0.3503 -0.5668 -0.7529 -0.6257 -0.0228 0.0000 0.0000 0.0000 0.0000 151.7176 T0382.try4-opt2.pdb.gz 123 0.5636 1.5616 1.6207 2.9030 2.9639 3.4287 3.6588 0.3834 -6.5666 0.1793 0.0801 -0.1150 0.1109 0.0244 0.0212 -0.3251 -0.3780 -0.3328 -0.5651 -0.6386 -0.5503 -0.0260 0.0000 0.0000 0.0000 0.0000 152.3549 T0382.try2-opt2.gromacs0.pdb.gz 123 0.5301 1.5660 1.5986 2.8942 2.9600 3.4312 3.6955 1.3201 -6.3460 0.0806 0.1718 -0.0927 0.0161 0.0163 0.0138 -0.1866 -0.2289 -0.1895 -0.5791 -0.7837 -0.6144 -0.0224 0.0000 0.0000 0.0000 0.0000 152.4335 T0382.try3-opt2.repack-nonPC.pdb.gz 123 0.5599 1.5345 1.6198 2.8998 3.0207 3.4686 3.6983 0.7432 -6.4842 0.1392 0.1055 -0.1764 0.0300 0.0000 0.0169 -0.3009 -0.3456 -0.3210 -0.5351 -0.6828 -0.5919 -0.0109 0.0000 0.0000 0.0000 0.0000 153.1449 T0382.try3-opt2.gromacs0.pdb.gz 123 0.5652 1.5400 1.6139 2.8538 2.9620 3.4324 3.6805 0.5976 -6.0386 0.1104 0.1882 -0.1437 0.0284 0.0000 0.0000 -0.0920 -0.1636 -0.1014 -0.5572 -0.7659 -0.5907 -0.0129 0.0000 0.0000 0.0000 0.0000 153.1886 T0382.try2-opt2.gromacs0.repack-nonPC.pdb.gz 123 0.5380 1.5660 1.5986 2.9399 2.9866 3.4510 3.7004 1.3008 -6.3546 0.0806 0.1718 -0.0927 0.0194 0.0163 0.0138 -0.1866 -0.2289 -0.1895 -0.5723 -0.7705 -0.6144 -0.0224 0.0000 0.0000 0.0000 0.0000 154.2117 T0382.try12-opt2.repack-nonPC.pdb.gz 123 0.5395 1.5724 1.6429 2.9219 3.0222 3.4553 3.7182 1.3084 -6.5714 0.1194 0.0991 -0.1009 0.0794 0.0244 0.0233 -0.3628 -0.4068 -0.3814 -0.5537 -0.7278 -0.6444 -0.0168 0.0000 0.0000 0.0000 0.0000 154.2529 T0382.try9-opt2.pdb.gz 123 0.5132 1.5205 1.5942 2.9030 3.0435 3.5959 3.8363 0.8497 -6.9062 0.1057 0.0641 -0.1364 0.0538 0.0081 0.0093 -0.1533 -0.2167 -0.1969 -0.5485 -0.6605 -0.5651 -0.0062 0.0000 0.0000 0.0000 0.0000 154.3220 T0382.try2-opt1.pdb.gz 123 0.5333 1.5642 1.6046 2.9649 2.9923 3.4999 3.7191 1.5028 -6.6112 0.1662 0.0911 -0.1362 0.0793 0.0325 0.0138 -0.3370 -0.4165 -0.3719 -0.5780 -0.7123 -0.5955 -0.0202 0.0000 0.0000 0.0000 0.0000 154.6589 T0382.try3-opt1.pdb.gz 123 0.5579 1.5424 1.6190 2.9150 3.0205 3.5007 3.7194 0.7867 -6.5825 0.1185 0.1026 -0.1633 0.0903 0.0163 0.0165 -0.2541 -0.3027 -0.2663 -0.5301 -0.6727 -0.5716 -0.0108 0.0000 0.0000 0.0000 0.0000 155.3005 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-0.0796 -0.0687 -0.5424 -0.6223 -0.5485 -0.0046 0.0000 0.0000 0.0000 0.0000 162.0597 T0382.try7-opt2.gromacs0.repack-nonPC.pdb.gz 123 0.5685 1.5788 1.6605 2.9491 3.0096 3.5030 3.7743 2.7395 -6.4326 0.1198 0.1739 -0.1015 0.0128 0.0163 0.0075 0.0289 -0.0041 -0.0261 -0.5029 -0.6937 -0.5676 -0.0053 0.0000 0.0000 0.0000 0.0000 162.0966 T0382.try11-opt1.pdb.gz 123 0.5564 1.5746 1.6050 2.8869 2.9432 3.5261 3.8474 3.4269 -6.7800 0.2092 0.0844 -0.1316 0.2708 0.0569 0.0141 -0.2421 -0.2313 -0.2680 -0.5204 -0.7220 -0.6040 -0.0126 0.0000 0.0000 0.0000 0.0000 162.3719 T0382.try12-opt1-scwrl.pdb.gz 123 0.5430 1.5779 1.6515 2.9309 3.0944 3.5076 3.7452 1.5187 -6.5934 0.1040 0.1047 -0.0641 0.3165 0.0244 0.0181 -0.3155 -0.3824 -0.3518 -0.5525 -0.7257 -0.6149 -0.0136 0.0000 0.0000 0.0000 0.0000 162.4072 T0382.try8-opt1.pdb.gz 123 0.5789 1.6034 1.6173 3.0319 3.0420 3.5932 3.8313 1.5716 -6.6102 0.1715 0.0518 -0.0537 0.1048 0.0407 0.0086 -0.1702 -0.2281 -0.2137 -0.4949 -0.6698 -0.5726 -0.0148 0.0000 0.0000 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