# 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 T0325.try2-opt2.pdb.gz 262 0.5800 1.7867 1.8239 3.1581 3.1692 3.5756 3.7367 1.4338 -5.0000 0.2982 0.2297 -0.0777 0.4496 0.1794 0.1861 0.2425 0.1922 0.1879 1.2063 -0.4615 -0.3281 -0.0825 -0.0810 0.0000 0.0000 0.0000 205.2438 T0325.try2-opt2.repack-nonPC.pdb.gz 262 0.5860 1.7867 1.8239 3.1779 3.2137 3.6032 3.7497 1.4393 -4.6711 0.2982 0.2297 -0.0777 0.3255 0.1794 0.1861 0.2425 0.1922 0.1879 1.2124 -0.4614 -0.3281 -0.0825 -0.0810 0.0000 0.0000 0.0000 206.2335 T0325.try1-opt2.pdb.gz 262 0.5717 1.7836 1.7893 3.0976 3.0615 3.4306 3.6002 1.8111 -5.2044 0.2560 0.2498 -0.1180 0.3571 0.1145 0.2362 0.3270 0.2584 0.2596 1.7743 -0.4561 -0.3274 -0.0804 -0.0666 0.0000 0.0000 0.0000 206.7593 T0325.try4-opt2.pdb.gz 262 0.5638 1.7923 1.8076 3.1397 3.2173 3.5643 3.7510 2.1565 -5.0110 0.3677 0.1747 -0.1193 0.3498 0.1298 0.1478 0.4439 0.4317 0.4487 1.1837 -0.3776 -0.2934 -0.0643 -0.0410 0.0000 0.0000 0.0000 209.3577 T0325.try1-opt2.repack-nonPC.pdb.gz 262 0.5814 1.7836 1.7893 3.1740 3.1192 3.4466 3.6030 1.8096 -4.6752 0.2560 0.2498 -0.1180 0.2746 0.1145 0.2362 0.3270 0.2584 0.2596 1.7829 -0.4314 -0.3274 -0.0804 -0.0666 0.0000 0.0000 0.0000 210.6603 T0325.try6-opt2.pdb.gz 262 0.5695 1.7637 1.7672 3.1054 3.1438 3.5403 3.6765 0.6651 -4.6250 0.2796 0.2718 -0.1190 0.6615 0.1794 0.2692 0.4877 0.3482 0.3492 0.6262 -0.4209 -0.2864 -0.0565 -0.0464 0.0000 0.0000 0.0000 212.1174 T0325.try4-opt2.repack-nonPC.pdb.gz 262 0.5606 1.7923 1.8076 3.2046 3.2398 3.6016 3.7512 2.1653 -4.4599 0.3677 0.1747 -0.1193 0.2784 0.1298 0.1478 0.4439 0.4317 0.4487 1.1960 -0.4124 -0.2934 -0.0643 -0.0410 0.0000 0.0000 0.0000 212.5879 T0325.try3-opt2.pdb.gz 262 0.5688 1.7994 1.8137 3.1410 3.1119 3.5573 3.7454 2.8591 -4.6992 0.2891 0.2648 -0.0252 0.4831 0.1450 0.2618 0.2051 0.2215 0.2128 1.3454 -0.4585 -0.3494 -0.0847 -0.0735 0.0000 0.0000 -1.6510 212.9737 T0325.try6-opt2.repack-nonPC.pdb.gz 262 0.5672 1.7637 1.7672 3.1390 3.2004 3.5925 3.6869 0.6686 -4.3572 0.2796 0.2718 -0.1190 0.5505 0.1794 0.2692 0.4877 0.3482 0.3492 0.6688 -0.4489 -0.2864 -0.0565 -0.0464 0.0000 0.0000 0.0000 213.9654 T0325.try3-opt2.repack-nonPC.pdb.gz 262 0.5590 1.7994 1.8137 3.1996 3.1568 3.5780 3.7539 2.9132 -4.4643 0.2891 0.2648 -0.0252 0.3969 0.1450 0.2618 0.2051 0.2215 0.2128 1.3556 -0.4736 -0.3494 -0.0847 -0.0735 0.0000 0.0000 -1.6510 214.5416 T0325.try5-opt2.pdb.gz 262 0.5739 1.8578 1.8278 3.1614 3.1944 3.6060 3.7056 1.7314 -4.6515 0.5400 0.2645 -0.1198 0.6112 0.2557 0.2107 0.4097 0.4028 0.4049 0.7139 -0.3952 -0.2851 -0.0716 -0.0575 0.0000 0.0000 0.0000 214.6038 T0325.try5-opt2.repack-nonPC.pdb.gz 262 0.5925 1.8578 1.8278 3.1737 3.2238 3.6475 3.7187 1.7443 -4.2389 0.5400 0.2645 -0.1198 0.4783 0.2557 0.2107 0.4097 0.4028 0.4049 0.7369 -0.4081 -0.2851 -0.0716 -0.0575 0.0000 0.0000 0.0000 215.9401 T0325.try2-opt1.pdb.gz 262 0.5781 1.7999 1.8347 3.2152 3.2099 3.6203 3.7653 1.5193 -4.6544 0.2952 0.2411 -0.0450 0.5770 0.1489 0.2175 0.6155 0.5823 0.5822 1.2580 -0.4278 -0.3166 -0.0720 -0.0715 0.0000 0.0000 0.0000 218.6261 T0325.try1-opt1.pdb.gz 262 0.5851 1.8103 1.7982 3.1647 3.1049 3.4657 3.6208 1.8701 -4.9884 0.2378 0.2624 -0.1230 0.5978 0.1221 0.2520 0.5232 0.4613 0.4695 1.8227 -0.4302 -0.3181 -0.0762 -0.0612 0.0000 0.0000 0.0000 219.1477 T0325.try2-opt1-scwrl.pdb.gz 262 0.5834 1.7999 1.8347 3.2310 3.2227 3.6322 3.7678 1.5312 -4.9383 0.2952 0.2411 -0.0450 0.7247 0.1489 0.2175 0.6155 0.5823 0.5822 1.2656 -0.4459 -0.3166 -0.0720 -0.0715 0.0000 0.0000 0.0000 220.9344 T0325.try1-opt1-scwrl.pdb.gz 262 0.5826 1.8103 1.7982 3.2270 3.1420 3.4866 3.6269 1.9088 -5.0993 0.2378 0.2624 -0.1230 0.6207 0.1221 0.2520 0.5232 0.4613 0.4695 1.8231 -0.4165 -0.3181 -0.0762 -0.0612 0.0000 0.0000 0.0000 221.1821 T0325.try2-opt2.gromacs0.pdb.gz 262 0.5812 1.7984 1.8362 3.1944 3.1845 3.5880 3.7395 1.4431 -2.1017 0.6044 0.3270 -0.0439 0.1254 0.1145 0.1344 1.0131 1.0260 1.0302 1.2334 -0.4379 -0.3110 -0.0722 -0.0719 0.0000 0.0000 0.0000 221.2922 T0325.try4-opt1.pdb.gz 262 0.5690 1.7999 1.8097 3.1606 3.2867 3.6150 3.7653 2.2014 -4.5740 0.3564 0.1694 -0.0327 0.5024 0.1565 0.1832 0.7615 0.7583 0.7833 1.2369 -0.4007 -0.2916 -0.0585 -0.0369 0.0000 0.0000 0.0000 222.5805 T0325.try4-opt2.gromacs0.pdb.gz 262 0.5577 1.8144 1.8101 3.1957 3.2388 3.5748 3.7561 2.1589 -2.9248 0.6162 0.3054 -0.0533 0.1240 0.1374 0.1190 1.1030 1.1848 1.2081 1.1946 -0.3891 -0.2859 -0.0643 -0.0398 0.0000 0.0000 0.0000 222.8056 T0325.try7-opt2.pdb.gz 262 0.5671 1.7324 1.7332 3.1385 3.1181 3.3786 3.5500 0.1117 -5.0733 0.3602 0.3102 -0.0802 0.4481 0.1794 0.2495 0.1363 0.1430 0.1467 3.0972 -0.4664 -0.3334 -0.0625 -0.0476 0.0000 0.0000 0.0000 223.1321 T0325.try1-opt2.gromacs0.pdb.gz 262 0.5714 1.7965 1.7875 3.1327 3.0925 3.4451 3.6002 1.8132 -2.3724 0.9308 0.3404 -0.0552 0.1250 0.1336 0.1760 0.8437 0.8144 0.8247 1.8178 -0.4648 -0.3109 -0.0764 -0.0626 0.0000 0.0000 0.0000 223.7589 T0325.try4-opt1-scwrl.pdb.gz 262 0.5748 1.7999 1.8097 3.1878 3.3099 3.6270 3.7679 2.1668 -4.8027 0.3564 0.1694 -0.0327 0.5994 0.1565 0.1832 0.7615 0.7583 0.7833 1.2451 -0.4209 -0.2916 -0.0585 -0.0369 0.0000 0.0000 0.0000 224.4390 T0325.try8-opt2.pdb.gz 262 0.5735 1.7088 1.7613 3.1191 3.0371 3.3863 3.5272 0.2458 -4.8249 0.4400 0.2658 -0.0894 0.6451 0.2443 0.3215 0.1739 0.1687 0.1559 2.0203 -0.4038 -0.3048 -0.0352 -0.0185 0.0000 0.0000 0.0000 224.6786 T0325.try7-opt2.repack-nonPC.pdb.gz 262 0.5692 1.7324 1.7332 3.1887 3.1585 3.4047 3.5419 0.1177 -4.4276 0.3602 0.3102 -0.0802 0.3218 0.1794 0.2495 0.1363 0.1430 0.1467 3.0903 -0.4557 -0.3334 -0.0625 -0.0476 0.0000 0.0000 0.0000 225.7726 T0325.try6-opt1.pdb.gz 262 0.5674 1.7991 1.7724 3.2237 3.2366 3.5834 3.7007 0.7148 -4.5651 0.2764 0.2706 -0.0862 0.8531 0.2252 0.2888 0.6761 0.5319 0.5323 0.8076 -0.4104 -0.2835 -0.0522 -0.0407 0.0000 0.0000 0.0000 225.9117 T0325.try5-opt2.gromacs0.pdb.gz 262 0.5735 1.8564 1.8540 3.1447 3.2066 3.6159 3.7088 1.7372 -2.1237 0.8267 0.3592 -0.0438 0.1634 0.1107 0.1910 0.9821 1.0437 1.0477 0.8264 -0.4078 -0.2710 -0.0628 -0.0515 0.0000 0.0000 0.0000 226.0137 T0325.try8-opt2.repack-nonPC.pdb.gz 262 0.5724 1.7088 1.7613 3.1799 3.0815 3.3974 3.5235 0.2716 -4.2307 0.4400 0.2658 -0.0894 0.5089 0.2443 0.3215 0.1739 0.1687 0.1559 2.0307 -0.4080 -0.3048 -0.0352 -0.0185 0.0000 0.0000 0.0000 226.9922 T0325.try3-opt1.pdb.gz 262 0.5712 1.7942 1.8053 3.2203 3.1803 3.6207 3.7773 3.1088 -4.4124 0.3818 0.2632 -0.0139 0.6465 0.1489 0.2520 0.5799 0.6835 0.6749 1.4585 -0.4518 -0.3502 -0.0817 -0.0689 0.0000 -0.9858 0.0000 227.3654 T0325.try6-opt2.gromacs0.pdb.gz 262 0.5749 1.7714 1.7724 3.1074 3.1801 3.5522 3.6791 0.6732 -2.1090 1.4226 0.3856 -0.0710 0.2683 0.2710 0.2119 0.9717 0.8597 0.8631 0.6875 -0.4456 -0.2709 -0.0446 -0.0323 0.0000 0.0000 0.0000 228.0225 T0325.try6-opt1-scwrl.pdb.gz 262 0.5752 1.7991 1.7724 3.2490 3.2566 3.6405 3.7061 0.7044 -4.6842 0.2764 0.2706 -0.0862 0.9155 0.2252 0.2888 0.6761 0.5319 0.5323 0.8231 -0.4036 -0.2835 -0.0522 -0.0407 0.0000 0.0000 0.0000 228.5113 T0325.try5-opt1.pdb.gz 262 0.5830 1.8504 1.8311 3.2990 3.2819 3.6855 3.7364 1.7889 -4.5762 0.4843 0.2777 -0.0781 0.8184 0.3092 0.2381 0.6603 0.6956 0.6977 0.8334 -0.3765 -0.2805 -0.0638 -0.0556 0.0000 0.0000 0.0000 229.6398 T0325.try3-opt1-scwrl.pdb.gz 262 0.5700 1.7942 1.8053 3.2282 3.2155 3.6377 3.7885 3.1220 -4.9233 0.3818 0.2632 -0.0139 0.8667 0.1489 0.2520 0.5799 0.6835 0.6749 1.4713 -0.4547 -0.3502 -0.0817 -0.0689 0.0000 -0.5281 -0.1628 230.5377 T0325.try5-opt1-scwrl.pdb.gz 262 0.5914 1.8504 1.8311 3.3066 3.3103 3.7124 3.7397 1.7846 -4.8173 0.4843 0.2777 -0.0781 0.9500 0.3092 0.2381 0.6603 0.6956 0.6977 0.8277 -0.3734 -0.2805 -0.0638 -0.0556 0.0000 0.0000 0.0000 232.2442 T0325.try3-opt2.gromacs0.pdb.gz 262 0.5749 1.8283 1.8142 3.1642 3.1524 3.5664 3.7514 2.8636 -1.4357 1.4686 0.3823 0.0197 0.1737 0.1718 0.2361 0.8794 0.9904 0.9820 1.3848 -0.4505 -0.3253 -0.0766 -0.0669 0.0000 0.0000 -1.3474 237.2161 T0325.try7-opt1-scwrl.pdb.gz 262 0.5737 1.7402 1.7342 3.2758 3.1701 3.4189 3.5636 0.1306 -4.8886 0.3962 0.3348 -0.0487 0.7630 0.1756 0.2973 0.3871 0.4059 0.4071 3.1232 -0.4497 -0.3413 -0.0587 -0.0455 0.0000 0.0000 0.0000 239.4830 T0325.try7-opt1.pdb.gz 262 0.5748 1.7402 1.7342 3.2183 3.1652 3.4208 3.5747 0.1255 -4.4160 0.3962 0.3348 -0.0487 0.7565 0.1756 0.2973 0.3871 0.4059 0.4071 3.1121 -0.4740 -0.3413 -0.0587 -0.0455 0.0000 0.0000 0.0000 240.6119 T0325.try8-opt2.gromacs0.pdb.gz 262 0.5736 1.7224 1.7868 3.1718 3.0767 3.4113 3.5358 0.2554 -1.4902 1.2733 0.3872 -0.0252 0.2252 0.2901 0.2184 0.8147 0.9056 0.8941 2.0104 -0.4010 -0.2832 -0.0291 -0.0169 0.0000 0.0000 0.0000 240.6419 T0325.try7-opt2.gromacs0.pdb.gz 262 0.5704 1.7262 1.7620 3.1707 3.1271 3.3916 3.5496 0.1165 -1.7373 1.0450 0.3550 -0.0374 0.1182 0.1145 0.1667 1.0287 1.0414 1.0482 3.0708 -0.4483 -0.3102 -0.0494 -0.0378 0.0000 0.0000 0.0000 241.1351 T0325.try8-opt1.pdb.gz 262 0.5725 1.7235 1.7730 3.2021 3.1082 3.4551 3.5509 0.4068 -4.4864 0.3939 0.2659 -0.0528 0.8328 0.3397 0.3392 0.4097 0.3950 0.3874 2.5070 -0.3990 -0.2899 -0.0231 -0.0104 0.0000 0.0000 0.0000 243.2517 T0325.try8-opt1-scwrl.pdb.gz 262 0.5686 1.7235 1.7730 3.2374 3.1333 3.4500 3.5441 0.3782 -4.5697 0.3939 0.2659 -0.0528 0.8937 0.3397 0.3392 0.4097 0.3950 0.3874 2.5062 -0.3961 -0.2899 -0.0231 -0.0104 0.0000 0.0000 0.0000 244.8631