# cost function cost = # ( 15 * wet6.5(6.5, /log(length)) + 5 * near_backbone(9.65) + 5 * way_back(8.9) + 20 * dry5(5) + 25 * dry6.5(6.5) + 20 * 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 + 1.5 * maybe_metal + 0 * 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 T0360.try7-opt2.pdb.gz 141 0.5652 1.6105 1.6525 2.7894 2.9532 3.4783 3.7543 2.0282 -6.6799 0.1892 0.0850 -0.1721 0.1208 0.0071 0.0326 -0.3490 -0.3733 -0.3850 0.0391 -0.7928 -0.6432 -0.0285 0.0000 0.0000 0.0000 0.0000 204.7576 T0360.try7-opt1.pdb.gz 141 0.5662 1.6069 1.6554 2.8359 3.0157 3.5386 3.7864 2.0863 -6.6010 0.2111 0.0819 -0.1491 0.1576 0.0142 0.0347 -0.2998 -0.3277 -0.3387 0.0731 -0.7372 -0.6225 -0.0285 0.0000 0.0000 0.0000 0.0000 211.2950 T0360.try7-opt2.repack-nonPC.pdb.gz 141 0.5697 1.6105 1.6525 2.9018 3.0310 3.5354 3.7737 2.0044 -6.4519 0.1892 0.0850 -0.1721 0.1012 0.0071 0.0326 -0.3490 -0.3733 -0.3850 0.0580 -0.7523 -0.6432 -0.0285 0.0000 0.0000 0.0000 0.0000 211.3470 T0360.try7-opt2.gromacs0.pdb.gz 141 0.5741 1.6133 1.6488 2.8175 2.9809 3.4846 3.7557 2.0267 -5.8203 0.2465 0.1904 -0.1500 0.0338 0.0496 0.0343 -0.1478 -0.1778 -0.1840 0.0703 -0.7831 -0.6236 -0.0287 0.0000 0.0000 0.0000 0.0000 212.1963 T0360.try7-opt1-scwrl.pdb.gz 141 0.5653 1.6069 1.6554 2.8661 3.0319 3.5433 3.7941 2.1154 -6.6386 0.2111 0.0819 -0.1491 0.2308 0.0142 0.0347 -0.2998 -0.3277 -0.3387 0.0740 -0.7209 -0.6225 -0.0285 0.0000 0.0000 0.0000 0.0000 213.8497 T0360.try7-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5685 1.6133 1.6488 2.9213 3.0533 3.5168 3.7648 1.9287 -5.6930 0.2465 0.1904 -0.1500 0.0355 0.0496 0.0343 -0.1478 -0.1778 -0.1840 0.0753 -0.7415 -0.6236 -0.0287 0.0000 0.0000 0.0000 0.0000 217.4182 T0360.try5-opt2.pdb.gz 141 0.5381 1.5737 1.6075 2.8349 2.9467 3.3751 3.7057 0.5069 -6.1832 0.2569 0.0805 -0.1211 0.1305 0.0071 0.0262 -0.1752 -0.2206 -0.2358 1.8514 -0.6908 -0.5462 -0.0641 -0.0208 0.0000 0.0000 0.0000 218.9319 T0360.try4-opt2.pdb.gz 141 0.5468 1.5643 1.6050 2.8783 3.0150 3.4705 3.8160 0.5859 -6.3463 0.2363 0.0748 -0.1221 0.1232 0.0000 0.0142 -0.2083 -0.2257 -0.2810 1.7123 -0.7570 -0.5816 -0.0540 -0.0228 0.0000 0.0000 0.0000 220.5277 T0360.try5-opt2.repack-nonPC.pdb.gz 141 0.5556 1.5737 1.6075 2.8932 2.9850 3.4089 3.7308 0.5206 -5.9709 0.2569 0.0805 -0.1211 0.0826 0.0071 0.0262 -0.1752 -0.2206 -0.2358 1.8569 -0.6969 -0.5462 -0.0641 -0.0208 0.0000 0.0000 0.0000 222.2760 T0360.try6-opt2.pdb.gz 141 0.5619 1.5181 1.6012 2.8640 2.9742 3.4289 3.7172 0.6029 -5.9999 0.2414 0.0928 -0.1256 0.1362 0.0284 0.0208 -0.1075 -0.1334 -0.2002 1.8613 -0.7460 -0.5443 -0.0680 -0.0206 0.0000 0.0000 0.0000 222.4556 T0360.try1-opt2.pdb.gz 141 0.5457 1.6054 1.6245 2.8996 3.0315 3.4580 3.7538 0.7866 -6.3995 0.2316 0.0893 -0.1526 0.0888 0.0142 0.0144 -0.1261 -0.1488 -0.1743 1.8155 -0.7040 -0.5277 -0.0555 -0.0225 0.0000 0.0000 0.0000 222.8735 T0360.try2-opt2.pdb.gz 141 0.5630 1.5392 1.5999 2.8928 2.9733 3.3996 3.7138 0.8356 -6.2176 0.2604 0.1241 -0.0943 0.1315 0.0496 0.0577 -0.1470 -0.1572 -0.2160 1.7033 -0.6805 -0.5352 -0.0666 -0.0218 0.0000 0.0000 0.0000 222.8862 T0360.try3-opt2.pdb.gz 141 0.5382 1.5076 1.5820 2.8623 3.0368 3.4873 3.7650 2.6140 -6.3638 0.2439 0.0876 -0.1306 0.0939 0.0000 0.0239 -0.2243 -0.2773 -0.3076 1.6916 -0.7767 -0.6092 -0.0532 -0.0221 0.0000 0.0000 0.0000 223.6280 T0360.try5-opt2.gromacs0.pdb.gz 141 0.5429 1.5677 1.6202 2.8627 2.9684 3.3738 3.7114 0.5063 -5.2389 0.1606 0.2007 -0.1187 0.0321 0.0142 0.0110 0.1013 0.0617 0.0251 1.8366 -0.6815 -0.5398 -0.0635 -0.0196 0.0000 0.0000 0.0000 224.6336 T0360.try1-opt2.repack-nonPC.pdb.gz 141 0.5491 1.6054 1.6245 2.9578 3.0544 3.4769 3.7662 0.8355 -6.1439 0.2316 0.0893 -0.1526 0.0566 0.0142 0.0144 -0.1261 -0.1488 -0.1743 1.8110 -0.6700 -0.5277 -0.0555 -0.0225 0.0000 0.0000 0.0000 225.9532 T0360.try4-opt2.gromacs0.pdb.gz 141 0.5523 1.5773 1.6244 2.9107 3.0373 3.4724 3.8237 0.5894 -5.6268 0.1415 0.2011 -0.0948 0.0301 0.0142 0.0097 0.0441 0.0781 0.0409 1.6892 -0.7653 -0.5633 -0.0525 -0.0209 0.0000 0.0000 0.0000 226.4567 T0360.try4-opt2.repack-nonPC.pdb.gz 141 0.5502 1.5643 1.6050 2.9601 3.0986 3.5104 3.8522 0.6091 -5.9910 0.2363 0.0748 -0.1221 0.0862 0.0000 0.0142 -0.2083 -0.2257 -0.2810 1.7229 -0.7429 -0.5816 -0.0540 -0.0228 0.0000 0.0000 0.0000 226.5450 T0360.try2-opt2.repack-nonPC.pdb.gz 141 0.5676 1.5392 1.5999 2.9306 3.0001 3.4223 3.7107 0.8349 -5.7231 0.2604 0.1241 -0.0943 0.0979 0.0496 0.0577 -0.1470 -0.1572 -0.2160 1.6951 -0.6615 -0.5352 -0.0666 -0.0218 0.0000 0.0000 0.0000 226.6315 T0360.try4-opt1.pdb.gz 141 0.5494 1.5695 1.6078 2.9077 3.0521 3.5022 3.8377 0.7036 -6.1608 0.2416 0.0777 -0.0987 0.1615 0.0000 0.0144 -0.1647 -0.1855 -0.2335 1.7903 -0.7106 -0.5638 -0.0524 -0.0209 0.0000 0.0000 0.0000 226.6976 T0360.try5-opt1.pdb.gz 141 0.5491 1.5795 1.6020 2.8838 2.9781 3.4156 3.7372 0.6023 -5.8143 0.2646 0.0726 -0.0906 0.2302 0.0000 0.0129 -0.0206 -0.0247 -0.0710 1.8877 -0.6492 -0.5138 -0.0629 -0.0205 0.0000 0.0000 0.0000 227.3208 T0360.try6-opt2.repack-nonPC.pdb.gz 141 0.5565 1.5181 1.6012 2.9262 3.0298 3.4641 3.7404 0.6232 -5.6676 0.2414 0.0928 -0.1256 0.1181 0.0284 0.0208 -0.1075 -0.1334 -0.2002 1.8699 -0.7052 -0.5443 -0.0680 -0.0206 0.0000 0.0000 0.0000 227.4564 T0360.try1-opt2.gromacs0.pdb.gz 141 0.5460 1.6299 1.6535 2.9116 3.0491 3.4626 3.7556 0.7871 -5.8062 0.1717 0.1918 -0.1063 0.0245 0.0142 0.0125 0.0776 0.1230 0.1022 1.7803 -0.7001 -0.5182 -0.0542 -0.0211 0.0000 0.0000 0.0000 227.9281 T0360.try3-opt1.pdb.gz 141 0.5473 1.5175 1.5943 2.8800 3.0436 3.4929 3.7684 2.6143 -6.0385 0.2684 0.0738 -0.1249 0.1332 0.0000 0.0089 -0.1069 -0.1534 -0.1935 1.7815 -0.7399 -0.5912 -0.0519 -0.0206 0.0000 0.0000 0.0000 228.4082 T0360.try4-opt1-scwrl.pdb.gz 141 0.5589 1.5695 1.6078 2.9074 3.0793 3.5345 3.8550 0.6947 -6.2688 0.2416 0.0777 -0.0987 0.2069 0.0000 0.0144 -0.1647 -0.1855 -0.2335 1.7874 -0.7023 -0.5638 -0.0524 -0.0209 0.0000 0.0000 0.0000 228.6092 T0360.try5-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5665 1.5677 1.6202 2.9473 3.0001 3.4052 3.7359 0.5234 -5.1644 0.1606 0.2007 -0.1187 0.0302 0.0142 0.0110 0.1013 0.0617 0.0251 1.8396 -0.6768 -0.5398 -0.0635 -0.0196 0.0000 0.0000 0.0000 228.6456 T0360.try3-opt2.repack-nonPC.pdb.gz 141 0.5376 1.5076 1.5820 2.9241 3.0933 3.5206 3.7943 2.6311 -6.0281 0.2439 0.0876 -0.1306 0.0821 0.0000 0.0239 -0.2243 -0.2773 -0.3076 1.6963 -0.7673 -0.6092 -0.0532 -0.0221 0.0000 0.0000 0.0000 228.6510 T0360.try6-opt1.pdb.gz 141 0.5791 1.5300 1.6003 2.9114 3.0176 3.4521 3.7348 0.6624 -5.8121 0.2650 0.0867 -0.1258 0.2197 0.0355 0.0134 -0.0075 -0.0206 -0.0661 1.8875 -0.7003 -0.5269 -0.0687 -0.0207 0.0000 0.0000 0.0000 229.0911 T0360.try5-opt1-scwrl.pdb.gz 141 0.5708 1.5795 1.6020 2.9364 3.0228 3.4384 3.7444 0.5898 -6.1636 0.2646 0.0726 -0.0906 0.2805 0.0000 0.0129 -0.0206 -0.0247 -0.0710 1.8901 -0.6721 -0.5138 -0.0629 -0.0205 0.0000 0.0000 0.0000 229.4477 T0360.try2-opt1.pdb.gz 141 0.5632 1.5382 1.6008 2.9348 2.9928 3.4237 3.7310 0.9420 -5.9744 0.2928 0.1122 -0.0999 0.1736 0.0426 0.0382 -0.1058 -0.1044 -0.1555 1.9429 -0.6464 -0.5055 -0.0617 -0.0220 0.0000 0.0000 0.0000 229.4759 T0360.try3-opt2.gromacs0.pdb.gz 141 0.5460 1.5238 1.6002 2.8767 3.0576 3.4937 3.7690 2.6128 -5.6067 0.1623 0.1750 -0.1050 0.0268 0.0142 0.0151 0.0239 0.0029 -0.0371 1.6865 -0.7615 -0.5881 -0.0509 -0.0207 0.0000 0.0000 0.0000 229.5864 T0360.try4-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5517 1.5773 1.6244 2.9481 3.0886 3.5026 3.8403 0.5629 -5.6100 0.1415 0.2011 -0.0948 0.0390 0.0142 0.0097 0.0441 0.0781 0.0409 1.6946 -0.7186 -0.5633 -0.0525 -0.0209 0.0000 0.0000 0.0000 229.6614 T0360.try1-opt1.pdb.gz 141 0.5663 1.6286 1.6335 2.9543 3.0819 3.4915 3.7696 0.7411 -5.9742 0.2599 0.0801 -0.1282 0.1442 0.0142 0.0069 -0.0035 0.0179 -0.0184 1.8184 -0.6672 -0.5185 -0.0544 -0.0225 0.0000 0.0000 0.0000 230.6228 T0360.try6-opt2.gromacs0.pdb.gz 141 0.5616 1.5394 1.6144 2.8953 3.0057 3.4357 3.7197 0.6051 -5.2004 0.2446 0.2105 -0.1175 0.0435 0.0142 0.0252 0.0874 0.1278 0.0930 1.8748 -0.7262 -0.5307 -0.0654 -0.0109 0.0000 0.0000 0.0000 230.7264 T0360.try1-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5560 1.6299 1.6535 2.9513 3.0666 3.4789 3.7677 0.8262 -5.4824 0.1717 0.1918 -0.1063 0.0170 0.0142 0.0125 0.0776 0.1230 0.1022 1.7791 -0.6710 -0.5182 -0.0542 -0.0211 0.0000 0.0000 0.0000 231.3763 T0360.try3-opt1-scwrl.pdb.gz 141 0.5522 1.5175 1.5943 2.9041 3.0592 3.5254 3.7865 2.6411 -6.1940 0.2684 0.0738 -0.1249 0.2334 0.0000 0.0089 -0.1069 -0.1534 -0.1935 1.7814 -0.7123 -0.5912 -0.0519 -0.0206 0.0000 0.0000 0.0000 231.5137 T0360.try6-opt1-scwrl.pdb.gz 141 0.5853 1.5300 1.6003 2.9280 3.0594 3.4565 3.7371 0.6487 -5.8923 0.2650 0.0867 -0.1258 0.2798 0.0355 0.0134 -0.0075 -0.0206 -0.0661 1.8908 -0.6866 -0.5269 -0.0687 -0.0207 0.0000 0.0000 0.0000 231.5334 T0360.try1-opt1-scwrl.pdb.gz 141 0.5687 1.6286 1.6335 2.9526 3.1082 3.4851 3.7719 0.7794 -6.0271 0.2599 0.0801 -0.1282 0.1856 0.0142 0.0069 -0.0035 0.0179 -0.0184 1.8132 -0.6454 -0.5185 -0.0544 -0.0225 0.0000 0.0000 0.0000 231.8656 T0360.try2-opt1-scwrl.pdb.gz 141 0.5770 1.5382 1.6008 2.9804 3.0237 3.4536 3.7436 0.9608 -6.1161 0.2928 0.1122 -0.0999 0.2134 0.0426 0.0382 -0.1058 -0.1044 -0.1555 1.9401 -0.6248 -0.5055 -0.0617 -0.0220 0.0000 0.0000 0.0000 232.2348 T0360.try2-opt2.gromacs0.pdb.gz 141 0.5675 1.5457 1.6200 2.9503 3.0047 3.3981 3.7130 0.8377 -4.7448 0.1917 0.2233 -0.0877 0.0316 0.0426 0.0399 0.1261 0.1796 0.1409 1.6944 -0.6601 -0.5131 -0.0626 -0.0185 0.0000 0.0000 0.0000 232.8287 T0360.try2-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5826 1.5457 1.6200 2.9347 3.0240 3.4075 3.7145 0.8289 -4.7803 0.1917 0.2233 -0.0877 0.0369 0.0426 0.0399 0.1261 0.1796 0.1409 1.6932 -0.6720 -0.5131 -0.0626 -0.0185 0.0000 0.0000 0.0000 233.2626 T0360.try3-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5525 1.5238 1.6002 2.9432 3.0963 3.5141 3.7922 2.6319 -5.4864 0.1623 0.1750 -0.1050 0.0352 0.0142 0.0151 0.0239 0.0029 -0.0371 1.6908 -0.7404 -0.5881 -0.0509 -0.0207 0.0000 0.0000 0.0000 233.4624 T0360.try6-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5533 1.5394 1.6144 2.9209 3.0488 3.4673 3.7380 0.6381 -5.0597 0.2446 0.2105 -0.1175 0.0633 0.0142 0.0252 0.0874 0.1278 0.0930 1.8807 -0.6984 -0.5307 -0.0654 -0.0109 0.0000 0.0000 0.0000 234.2767