# 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 T0329.try6-opt2.pdb.gz 239 0.5483 1.7200 1.7379 3.0620 3.0846 3.3723 3.5721 0.8434 -5.4626 0.2629 0.1499 -0.2145 0.1752 0.0167 0.0253 0.1299 0.1714 0.1825 -0.1783 -0.6037 -0.4550 -0.1093 -0.0745 0.0000 0.0000 0.0000 161.2025 T0329.try2-opt2.pdb.gz 239 0.5407 1.6811 1.7468 3.0108 2.9869 3.3266 3.5692 1.0839 -5.2003 0.3294 0.1092 -0.0011 0.2139 0.0335 0.0576 0.0757 0.0567 0.0564 -0.1853 -0.5851 -0.4625 -0.0982 -0.0809 0.0000 -0.5519 0.0000 161.7152 T0329.try5-opt1.pdb 239 0.5541 1.6938 1.7285 2.9892 2.9788 3.2446 3.4386 0.7455 -5.2861 0.4360 0.1373 -0.1931 0.1585 0.0502 0.0889 -0.0034 0.0054 0.0124 -0.0765 -0.5526 -0.4156 -0.0888 -0.0716 0.0000 0.0000 0.0000 161.8023 T0329.try4-opt2.pdb.gz 239 0.5549 1.6924 1.7302 3.0277 3.0123 3.2790 3.4510 0.8121 -5.3280 0.3669 0.1257 -0.2023 0.1400 0.0418 0.0768 -0.0055 -0.0028 0.0078 -0.0849 -0.5308 -0.4037 -0.0895 -0.0722 0.0000 0.0000 0.0000 162.0911 T0329.try4-opt2.repack-nonPC.pdb.gz 239 0.5493 1.6924 1.7302 3.0174 3.0375 3.3176 3.4555 0.8209 -4.8678 0.3669 0.1257 -0.2023 0.0752 0.0418 0.0768 -0.0055 -0.0028 0.0078 -0.0877 -0.5285 -0.4037 -0.0895 -0.0722 0.0000 0.0000 0.0000 163.9643 T0329.try6-opt2.repack-nonPC.pdb.gz 239 0.5474 1.7200 1.7379 3.1281 3.1289 3.4139 3.5826 0.8584 -5.0453 0.2629 0.1499 -0.2145 0.0918 0.0167 0.0253 0.1299 0.1714 0.1825 -0.1704 -0.6106 -0.4550 -0.1093 -0.0745 0.0000 0.0000 0.0000 164.2332 T0329.try2-opt2.repack-nonPC.pdb.gz 239 0.5550 1.6811 1.7468 3.0739 3.0507 3.3688 3.5750 1.1141 -4.9427 0.3294 0.1092 -0.0011 0.1363 0.0335 0.0576 0.0757 0.0567 0.0564 -0.1792 -0.5722 -0.4625 -0.0982 -0.0809 0.0000 -0.5519 0.0000 164.7371 T0329.try6-opt2.gromacs0.pdb.gz 239 0.5459 1.7303 1.7350 3.0875 3.1114 3.3767 3.5740 0.8453 -4.7823 0.2129 0.2176 -0.1788 0.0556 0.0042 0.0210 0.5510 0.6471 0.6676 -0.1864 -0.5985 -0.4401 -0.1075 -0.0736 0.0000 0.0000 0.0000 166.6052 T0329.try5-opt1-scwrl.pdb 239 0.5678 1.6938 1.7285 3.0495 3.0041 3.2794 3.4455 0.7620 -5.5816 0.4360 0.1373 -0.1931 0.3962 0.0502 0.0889 -0.0034 0.0054 0.0124 -0.0656 -0.5328 -0.4156 -0.0888 -0.0716 0.0000 0.0000 0.0000 167.4939 T0329.try6-opt1.pdb.gz 239 0.5543 1.7116 1.7395 3.1090 3.1233 3.3945 3.5770 0.8024 -5.1890 0.2343 0.1612 -0.1994 0.2632 0.0167 0.0141 0.3290 0.4219 0.4406 -0.1077 -0.5851 -0.4416 -0.1004 -0.0661 0.0000 0.0000 0.0000 169.2567 T0329.try4-opt2.gromacs0.pdb.gz 239 0.5561 1.7114 1.7255 3.0446 3.0284 3.2802 3.4560 0.8135 -4.1828 0.2748 0.2424 -0.1460 0.0349 0.0042 0.0507 0.4641 0.4778 0.4878 -0.0922 -0.5393 -0.3919 -0.0868 -0.0696 0.0000 0.0000 0.0000 169.2880 T0329.try2-opt1.pdb.gz 239 0.5501 1.6748 1.7652 3.0841 3.0232 3.3637 3.5804 1.1240 -4.9097 0.3234 0.1101 0.0252 0.2864 0.0460 0.0523 0.3327 0.3701 0.3805 -0.1465 -0.5728 -0.4468 -0.0970 -0.0779 0.0000 0.0000 0.0000 170.2409 T0329.try3-opt2.pdb.gz 239 0.5465 1.7045 1.6961 2.8229 2.9029 3.1571 3.4023 0.5526 -4.7168 0.3732 0.1948 -0.1736 0.3779 0.1004 0.1975 0.1835 0.1522 0.1390 -0.0637 -0.5461 -0.3741 -0.0896 -0.0659 0.0000 0.0000 0.0000 170.8421 T0329.try3-opt2.repack-nonPC.pdb.gz 239 0.5343 1.7045 1.6961 2.9055 2.9527 3.2115 3.4018 0.5850 -4.6542 0.3732 0.1948 -0.1736 0.2170 0.1004 0.1975 0.1835 0.1522 0.1390 -0.0699 -0.5285 -0.3741 -0.0896 -0.0659 0.0000 0.0000 0.0000 170.8930 T0329.try2-opt2.gromacs0.pdb.gz 239 0.5424 1.6886 1.7582 3.0433 3.0118 3.3427 3.5767 1.0875 -3.8068 0.2631 0.2389 -0.0046 0.0503 0.0209 0.0426 0.5769 0.6502 0.6715 -0.1684 -0.5894 -0.4709 -0.0967 -0.0799 0.0000 0.0000 0.0000 170.9091 T0329.try6-opt1-scwrl.pdb.gz 239 0.5603 1.7116 1.7395 3.1432 3.1764 3.4340 3.5876 0.7808 -5.3357 0.2343 0.1612 -0.1994 0.2966 0.0167 0.0141 0.3290 0.4219 0.4406 -0.1005 -0.5949 -0.4416 -0.1004 -0.0661 0.0000 0.0000 0.0000 171.4824 T0329.try4-opt1.pdb.gz 239 0.5661 1.7065 1.7095 3.0600 3.0472 3.3001 3.4526 0.8144 -4.8720 0.3624 0.1104 -0.1440 0.2363 0.0628 0.0663 0.1788 0.2163 0.2334 -0.0611 -0.4790 -0.3643 -0.0760 -0.0610 0.0000 0.0000 0.0000 171.5197 T0329.try2-opt1-scwrl.pdb.gz 239 0.5529 1.6748 1.7652 3.1091 3.0520 3.3800 3.5833 1.1188 -5.2688 0.3234 0.1101 0.0252 0.3909 0.0460 0.0523 0.3327 0.3701 0.3805 -0.1456 -0.5874 -0.4468 -0.0970 -0.0779 0.0000 0.0000 0.0000 171.7126 T0329.try4-opt1-scwrl.pdb.gz 239 0.5731 1.7065 1.7095 3.0682 3.0497 3.3101 3.4503 0.7895 -5.0310 0.3624 0.1104 -0.1440 0.3359 0.0628 0.0663 0.1788 0.2163 0.2334 -0.0624 -0.4680 -0.3643 -0.0760 -0.0610 0.0000 0.0000 0.0000 173.1272 T0329.try3-opt1.pdb.gz 239 0.5465 1.7183 1.7202 2.9233 2.9482 3.1855 3.4046 0.6273 -4.8284 0.3890 0.1891 -0.1655 0.4777 0.0711 0.2157 0.2906 0.2486 0.2353 -0.0745 -0.5279 -0.3729 -0.0891 -0.0658 0.0000 0.0000 0.0000 177.0155 T0329.try3-opt1-scwrl.pdb.gz 239 0.5412 1.7183 1.7202 2.9837 2.9813 3.2405 3.4157 0.6161 -5.1006 0.3890 0.1891 -0.1655 0.4831 0.0711 0.2157 0.2906 0.2486 0.2353 -0.0683 -0.5086 -0.3729 -0.0891 -0.0658 0.0000 0.0000 0.0000 178.2687 T0329.try3-opt2.gromacs0.pdb.gz 239 0.5524 1.7251 1.6827 2.8944 2.9177 3.1802 3.4007 0.5593 -2.8893 1.0777 0.3412 -0.1633 0.1289 0.0753 0.1379 0.4529 0.4272 0.4178 -0.0698 -0.5365 -0.3519 -0.0860 -0.0672 0.0000 0.0000 0.0000 180.7548