# 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 + 100 * 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 T0354.try7-opt2.pdb.gz 130 0.5552 1.6166 1.6771 3.0402 3.0928 3.4925 3.7248 1.2445 -5.6351 0.3026 0.1182 -0.1202 0.2907 0.0538 0.0190 0.1931 0.2934 0.2477 2.2012 -0.4999 -0.4258 -0.1148 -0.1222 0.0000 0.0000 0.0000 186.2602 T0354.try7-opt2.repack-nonPC.pdb.gz 130 0.5561 1.6166 1.6771 3.1188 3.1678 3.5318 3.7414 1.2426 -5.0876 0.3026 0.1182 -0.1202 0.2934 0.0538 0.0190 0.1931 0.2934 0.2477 2.2314 -0.5043 -0.4258 -0.1148 -0.1222 0.0000 0.0000 0.0000 192.6923 T0354.try7-opt1.pdb.gz 130 0.5514 1.6430 1.6739 3.1068 3.1550 3.5301 3.7593 1.4422 -5.2777 0.2909 0.1258 -0.1146 0.3392 0.0769 0.0131 0.3777 0.4664 0.4171 2.2087 -0.4962 -0.4113 -0.1063 -0.1132 0.0000 0.0000 0.0000 194.5673 T0354.try7-opt1-scwrl.pdb.gz 130 0.5523 1.6430 1.6739 3.1437 3.2037 3.5706 3.7781 1.5049 -5.3857 0.2909 0.1258 -0.1146 0.3877 0.0769 0.0131 0.3777 0.4664 0.4171 2.2266 -0.4870 -0.4113 -0.1063 -0.1132 0.0000 0.0000 0.0000 197.5913 T0354.try7-opt2.gromacs0.pdb.gz 130 0.5593 1.6429 1.6905 3.0765 3.1411 3.5083 3.7267 1.2534 -4.2500 0.2311 0.2385 -0.0512 0.0652 0.0308 0.0273 0.6836 0.7288 0.6949 2.1872 -0.4957 -0.4104 -0.1070 -0.0991 0.0000 0.0000 0.0000 198.1715 T0354.try7-opt2.gromacs0.repack-nonPC.pdb.gz 130 0.5543 1.6429 1.6905 3.1362 3.1778 3.5472 3.7475 1.2920 -4.2540 0.2311 0.2385 -0.0512 0.0545 0.0308 0.0273 0.6836 0.7288 0.6949 2.1963 -0.5053 -0.4104 -0.1070 -0.0991 0.0000 0.0000 0.0000 200.2980 T0354.try9-opt2.pdb.gz 130 0.5683 1.6389 1.7140 2.9967 3.1564 3.6839 3.9041 3.2164 -6.0206 0.3533 0.1010 -0.1382 0.2795 0.1000 0.0187 0.2869 0.3134 0.2942 2.2674 -0.4988 -0.4352 -0.0514 -0.0397 0.0000 0.0000 0.0000 205.2949 T0354.try9-opt2.repack-nonPC.pdb.gz 130 0.5684 1.6389 1.7140 3.0775 3.1905 3.7153 3.9131 3.1817 -5.9123 0.3533 0.1010 -0.1382 0.2303 0.1000 0.0187 0.2869 0.3134 0.2942 2.2727 -0.4980 -0.4352 -0.0514 -0.0397 0.0000 0.0000 0.0000 207.2509 T0354.try9-opt1.pdb.gz 130 0.5740 1.6453 1.7106 3.0951 3.2081 3.7229 3.9269 3.2406 -5.8454 0.3666 0.1055 -0.1224 0.3089 0.1154 0.0215 0.3286 0.3660 0.3273 2.4943 -0.4713 -0.4165 -0.0508 -0.0384 0.0000 0.0000 0.0000 213.6293 T0354.try9-opt1-scwrl.pdb.gz 130 0.5813 1.6453 1.7106 3.1671 3.2270 3.7439 3.9572 3.2324 -6.0824 0.3666 0.1055 -0.1224 0.3712 0.1154 0.0215 0.3286 0.3660 0.3273 2.4591 -0.4892 -0.4165 -0.0508 -0.0384 0.0000 0.0000 0.0000 215.2672 T0354.try9-opt2.gromacs0.pdb.gz 130 0.5698 1.6640 1.7110 3.0368 3.1731 3.6976 3.9057 3.2229 -4.5144 0.3752 0.2411 -0.0708 0.0504 0.0692 0.0415 0.6652 0.7222 0.6956 2.3709 -0.4873 -0.4149 -0.0443 -0.0337 0.0000 0.0000 0.0000 218.2415 T0354.try9-opt2.gromacs0.repack-nonPC.pdb.gz 130 0.5803 1.6640 1.7110 3.0718 3.1873 3.7128 3.9047 3.2269 -4.6614 0.3752 0.2411 -0.0708 0.0429 0.0692 0.0415 0.6652 0.7222 0.6956 2.3731 -0.4810 -0.4149 -0.0443 -0.0337 0.0000 0.0000 0.0000 218.6092 T0354.try5-opt2.pdb.gz 130 0.5561 1.6743 1.7377 2.9579 3.0522 3.4375 3.6911 0.6057 -5.6284 0.4234 0.1464 -0.1670 0.2941 0.0846 0.0616 0.1211 0.1847 0.1441 11.8098 -0.5862 -0.5026 -0.1595 -0.1396 0.0000 0.0000 0.0000 277.9629 T0354.try5-opt2.repack-nonPC.pdb.gz 130 0.5730 1.6743 1.7377 3.0985 3.1130 3.4830 3.7126 0.5685 -5.5719 0.4234 0.1464 -0.1670 0.2611 0.0846 0.0616 0.1211 0.1847 0.1441 11.7971 -0.5815 -0.5026 -0.1595 -0.1396 0.0000 0.0000 0.0000 281.7759 T0354.try5-opt1.pdb.gz 130 0.5840 1.6877 1.7410 3.0592 3.1413 3.4825 3.7239 0.7234 -5.5010 0.4617 0.1408 -0.1473 0.4132 0.0846 0.0601 0.4334 0.5099 0.4425 11.7739 -0.5480 -0.4607 -0.1506 -0.1307 0.0000 0.0000 0.0000 289.4004 T0354.try5-opt1-scwrl.pdb.gz 130 0.5906 1.6877 1.7410 3.1682 3.1656 3.5169 3.7227 0.7169 -5.8114 0.4617 0.1408 -0.1473 0.4151 0.0846 0.0601 0.4334 0.5099 0.4425 11.7720 -0.5524 -0.4607 -0.1506 -0.1307 0.0000 0.0000 0.0000 290.5616 T0354.try5-opt2.gromacs0.pdb.gz 130 0.5623 1.6906 1.7520 2.9862 3.0955 3.4482 3.6958 0.6105 -3.8121 0.3386 0.2688 -0.1147 0.0717 0.0538 0.0591 1.1906 1.3205 1.1987 11.9349 -0.5840 -0.4875 -0.1507 -0.1322 0.0000 0.0000 0.0000 294.1942 T0354.try5-opt2.gromacs0.repack-nonPC.pdb.gz 130 0.5609 1.6906 1.7520 3.0757 3.1546 3.4746 3.7107 0.6214 -4.0995 0.3386 0.2688 -0.1147 0.0564 0.0538 0.0591 1.1906 1.3205 1.1987 11.9167 -0.5929 -0.4875 -0.1507 -0.1322 0.0000 0.0000 0.0000 295.2202 T0354.try8-opt2.pdb.gz 130 0.5991 1.7288 1.7950 2.9757 3.0239 3.4723 3.7043 0.5599 -5.6614 0.3774 0.1640 -0.1174 0.2277 0.0769 0.0973 0.3904 0.4763 0.4127 12.8680 -0.5373 -0.4837 -0.1536 -0.1310 0.0000 0.0000 0.0000 295.4495 T0354.try4-opt2.pdb.gz 130 0.6002 1.7022 1.7633 2.9639 3.1446 3.6530 3.8187 0.6570 -6.2262 0.1705 0.0830 -0.0759 0.1921 0.0846 0.0153 0.5171 0.5124 0.5131 11.7635 -0.5432 -0.4484 0.0000 0.0000 0.0000 0.0000 0.0000 298.1184 T0354.try8-opt2.repack-nonPC.pdb.gz 130 0.6002 1.7288 1.7950 3.0775 3.1110 3.5384 3.7515 0.6141 -5.0939 0.3774 0.1640 -0.1174 0.1743 0.0769 0.0973 0.3904 0.4763 0.4127 12.8794 -0.5661 -0.4837 -0.1536 -0.1310 0.0000 0.0000 0.0000 301.8110 T0354.try4-opt2.repack-nonPC.pdb.gz 130 0.6103 1.7022 1.7633 3.0371 3.1828 3.6528 3.8360 0.6186 -5.7612 0.1705 0.0830 -0.0759 0.1622 0.0846 0.0153 0.5171 0.5124 0.5131 11.7694 -0.5358 -0.4484 0.0000 0.0000 0.0000 0.0000 0.0000 301.9594 T0354.try2-opt2.pdb.gz 130 0.6147 1.6633 1.7165 3.0755 3.1692 3.5556 3.7812 1.6554 -5.9175 0.4011 0.1072 -0.0926 0.3808 0.1231 0.0334 0.1664 0.2393 0.2003 12.3811 -0.5907 -0.4561 -0.0804 -0.0670 0.0000 0.0000 0.0000 302.2085 T0354.try4-opt1.pdb.gz 130 0.5995 1.7171 1.7707 3.0517 3.1749 3.6590 3.8463 0.8741 -5.8738 0.1976 0.0877 -0.0562 0.2379 0.0769 0.0107 0.8509 0.8439 0.8493 11.7413 -0.5264 -0.4468 -0.0043 0.0000 0.0000 0.0000 0.0000 304.9479 T0354.try8-opt1.pdb.gz 130 0.5992 1.7564 1.8380 2.9952 3.0779 3.5230 3.7292 0.8314 -5.2359 0.3894 0.1607 -0.0038 0.2601 0.0769 0.0892 0.6581 0.7868 0.6807 12.9511 -0.4997 -0.4474 -0.1462 -0.1243 0.0000 0.0000 0.0000 305.2885 T0354.try4-opt1-scwrl.pdb.gz 130 0.5997 1.7171 1.7707 3.0889 3.2041 3.6809 3.8648 0.8942 -6.1632 0.1976 0.0877 -0.0562 0.3166 0.0769 0.0107 0.8509 0.8439 0.8493 11.7308 -0.5005 -0.4468 -0.0043 0.0000 0.0000 0.0000 0.0000 306.7050 T0354.try2-opt2.repack-nonPC.pdb.gz 130 0.6151 1.6633 1.7165 3.1848 3.2609 3.6522 3.8311 1.7214 -5.7323 0.4011 0.1072 -0.0926 0.2793 0.1231 0.0334 0.1664 0.2393 0.2003 12.4083 -0.5388 -0.4561 -0.0804 -0.0670 0.0000 0.0000 0.0000 306.9436 T0354.try8-opt1-scwrl.pdb.gz 130 0.5993 1.7564 1.8380 3.0668 3.1278 3.5303 3.7344 0.8488 -5.2958 0.3894 0.1607 -0.0038 0.3109 0.0769 0.0892 0.6581 0.7868 0.6807 12.9615 -0.5075 -0.4474 -0.1462 -0.1243 0.0000 0.0000 0.0000 308.3109 T0354.try4-opt2.gromacs0.pdb.gz 130 0.6045 1.7283 1.7714 3.0203 3.1768 3.6762 3.8256 0.6575 -4.8809 0.1340 0.2272 -0.0498 0.0444 0.0385 0.0166 1.1311 1.1370 1.1387 11.7063 -0.5423 -0.4359 0.0000 0.0000 0.0000 0.0000 0.0000 308.7163 T0354.try4-opt2.gromacs0.repack-nonPC.pdb.gz 130 0.6047 1.7283 1.7714 3.1083 3.1975 3.7130 3.8441 0.5862 -4.9305 0.1340 0.2272 -0.0498 0.0263 0.0385 0.0166 1.1311 1.1370 1.1387 11.7064 -0.5193 -0.4359 0.0000 0.0000 0.0000 0.0000 0.0000 310.4588 T0354.try2-opt1.pdb.gz 130 0.6282 1.6552 1.7209 3.1560 3.2574 3.6448 3.8705 1.9102 -5.6860 0.4162 0.1122 -0.0982 0.4465 0.2000 0.0246 0.3061 0.3731 0.3392 12.3093 -0.5194 -0.4368 -0.0753 -0.0647 0.0000 0.0000 0.0000 310.6328 T0354.try2-opt1-scwrl.pdb.gz 130 0.6260 1.6552 1.7209 3.1864 3.2792 3.6808 3.8874 1.9227 -5.8108 0.4162 0.1122 -0.0982 0.4464 0.2000 0.0246 0.3061 0.3731 0.3392 12.3243 -0.5283 -0.4368 -0.0753 -0.0647 0.0000 0.0000 0.0000 311.6207 T0354.try8-opt2.gromacs0.pdb.gz 130 0.5985 1.7271 1.7984 3.0178 3.0370 3.4733 3.7015 0.5569 -3.5461 0.3434 0.2866 -0.0405 0.0445 0.0923 0.1020 1.1582 1.3265 1.2041 12.9433 -0.5411 -0.4687 -0.1420 -0.1272 0.0000 0.0000 0.0000 311.8571 T0354.try2-opt2.gromacs0.pdb.gz 130 0.6214 1.6664 1.7303 3.1534 3.2378 3.5941 3.8058 1.6623 -4.9322 0.2596 0.2535 -0.0810 0.0864 0.0846 0.0634 0.5307 0.6137 0.5748 12.4661 -0.5899 -0.4384 -0.0766 -0.0618 0.0000 0.0000 0.0000 312.3852 T0354.try2-opt2.gromacs0.repack-nonPC.pdb.gz 130 0.6162 1.6664 1.7303 3.1844 3.2653 3.6266 3.8145 1.6933 -5.1993 0.2596 0.2535 -0.0810 0.0754 0.0846 0.0634 0.5307 0.6137 0.5748 12.4841 -0.5485 -0.4384 -0.0766 -0.0618 0.0000 0.0000 0.0000 312.7473 T0354.try8-opt2.gromacs0.repack-nonPC.pdb.gz 130 0.5938 1.7271 1.7984 3.0768 3.0795 3.4951 3.7058 0.5463 -3.4192 0.3434 0.2866 -0.0405 0.0620 0.0923 0.1020 1.1582 1.3265 1.2041 12.9539 -0.5620 -0.4687 -0.1420 -0.1272 0.0000 0.0000 0.0000 314.8357 T0354.try6-opt2.pdb.gz 130 0.6192 1.6846 1.7439 3.0976 3.0967 3.4993 3.6816 0.2607 -5.4078 0.2601 0.1307 -0.1269 0.1711 0.0538 0.0165 0.1214 0.1995 0.1369 16.4664 -0.6018 -0.4472 -0.0882 -0.0572 0.0000 0.0000 0.0000 334.3419 T0354.try6-opt2.repack-nonPC.pdb.gz 130 0.6309 1.6846 1.7439 3.2525 3.1391 3.5181 3.7082 0.3204 -5.2579 0.2601 0.1307 -0.1269 0.1381 0.0538 0.0165 0.1214 0.1995 0.1369 16.4980 -0.5327 -0.4472 -0.0882 -0.0572 0.0000 0.0000 0.0000 338.9720 T0354.try6-opt1.pdb.gz 130 0.6335 1.7032 1.7551 3.2138 3.1667 3.5522 3.7277 0.3184 -5.4407 0.2686 0.1273 -0.1196 0.3396 0.0846 0.0098 0.2779 0.3595 0.2908 16.3178 -0.5376 -0.4325 -0.0868 -0.0559 0.0000 0.0000 0.0000 341.7404 T0354.try6-opt2.gromacs0.pdb.gz 130 0.6176 1.7090 1.7623 3.1568 3.1202 3.5013 3.6831 0.2616 -4.5586 0.2082 0.2089 -0.1023 0.0540 0.0538 0.0197 0.5712 0.6297 0.5690 16.4856 -0.5789 -0.4252 -0.0784 -0.0520 0.0000 0.0000 0.0000 342.9436 T0354.try6-opt1-scwrl.pdb.gz 130 0.6286 1.7032 1.7551 3.2549 3.2068 3.5495 3.7120 0.3145 -5.7562 0.2686 0.1273 -0.1196 0.4776 0.0846 0.0098 0.2779 0.3595 0.2908 16.3839 -0.5368 -0.4325 -0.0868 -0.0559 0.0000 0.0000 0.0000 344.8084 T0354.try6-opt2.gromacs0.repack-nonPC.pdb.gz 130 0.6261 1.7090 1.7623 3.2715 3.1383 3.5139 3.7052 0.3362 -4.5362 0.2082 0.2089 -0.1023 0.0515 0.0538 0.0197 0.5712 0.6297 0.5690 16.5020 -0.5329 -0.4252 -0.0784 -0.0520 0.0000 0.0000 0.0000 346.0578 T0354.try1-opt2.pdb.gz 130 0.6130 1.6883 1.7754 3.0851 3.0838 3.4300 3.5830 -0.2669 -5.8197 0.2985 0.2149 -0.1196 0.2683 0.0308 0.2258 0.1287 0.1855 0.1366 18.4545 -0.5039 -0.4090 -0.1389 -0.1082 0.0000 0.0000 0.0000 366.3240 T0354.try1-opt2.repack-nonPC.pdb.gz 130 0.6121 1.6883 1.7754 3.1465 3.1664 3.4553 3.5832 -0.2700 -5.2618 0.2985 0.2149 -0.1196 0.2073 0.0308 0.2258 0.1287 0.1855 0.1366 18.4237 -0.5214 -0.4090 -0.1389 -0.1082 0.0000 0.0000 0.0000 370.4326 T0354.try1-opt1.pdb.gz 130 0.6216 1.7034 1.7840 3.1016 3.1286 3.4546 3.5925 -0.2383 -5.3141 0.3182 0.2099 -0.0629 0.3367 0.0462 0.2264 0.4967 0.5548 0.5219 18.8746 -0.4800 -0.3780 -0.1194 -0.0912 0.0000 0.0000 0.0000 382.0490 T0354.try1-opt1-scwrl.pdb.gz 130 0.6223 1.7034 1.7840 3.1254 3.1546 3.4720 3.5977 -0.2381 -5.5609 0.3182 0.2099 -0.0629 0.4151 0.0462 0.2264 0.4967 0.5548 0.5219 18.8349 -0.4885 -0.3780 -0.1194 -0.0912 0.0000 0.0000 0.0000 383.1198 T0354.try1-opt2.gromacs0.pdb.gz 130 0.6226 1.7078 1.7644 3.1227 3.1175 3.4475 3.5775 -0.2626 -2.9202 1.5137 0.3146 0.0062 0.0768 0.0308 0.1416 1.6224 1.8073 1.7408 18.1403 -0.4987 -0.3826 -0.1236 -0.0980 0.0000 0.0000 0.0000 386.3110 T0354.try1-opt2.gromacs0.repack-nonPC.pdb.gz 130 0.5994 1.7078 1.7644 3.1575 3.1578 3.4678 3.5750 -0.2634 -3.0466 1.5137 0.3146 0.0062 0.0858 0.0308 0.1416 1.6224 1.8073 1.7408 18.1125 -0.4786 -0.3826 -0.1236 -0.0980 0.0000 0.0000 0.0000 386.9513