# cost function cost = # ( 15 * wet6.5(6.5, /log(length)) + 5 * near_backbone(9.65) + 5 * way_back(8.9) + 30 * dry5(5) + 30 * dry6.5(6.5) + 20 * dry8(8) + 5 * dry12(12) + 3 * phobic_fit + 5 * sidechain + 5 * n_ca_c + 10 * bad_peptide + 5 * bystroff + 40 * soft_clashes + 2 * backbone_clashes + 100 * break + 2 * pred_alpha2k + 2 * pred_alpha04 + 2 * pred_alpha06 + 5 * hbond_geom + 10 * hbond_geom_backbone + 50 * hbond_geom_beta + 100 * hbond_geom_beta_pair + 1 * missing_atoms ) 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 hbond_geom hbond_geom_backbone hbond_geom_beta hbond_geom_beta_pair missing_atoms 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 T0367.try12-opt2.pdb.gz 125 0.5094 1.3955 1.5414 2.7988 2.8872 3.2834 3.5680 0.2937 -6.3959 0.1806 0.1280 -0.1875 0.0753 0.0000 0.0447 -0.3945 -0.5553 -0.5771 -0.8035 -0.6614 -0.0185 0.0000 0.0000 239.4299 T0367.try11-opt1.pdb 125 0.5212 1.5008 1.5680 2.8762 2.8719 3.2773 3.5861 0.7763 -6.5279 0.1430 0.0891 -0.1244 0.0594 0.0320 0.0148 -0.3964 -0.5045 -0.4994 -0.7703 -0.6367 -0.0134 0.0000 0.0000 239.9871 T0367.try3-opt2.pdb.gz 125 0.5255 1.5004 1.5687 2.8883 2.8690 3.2847 3.5885 0.7736 -6.5460 0.1400 0.0899 -0.1244 0.0585 0.0320 0.0149 -0.3967 -0.5041 -0.4993 -0.7761 -0.6425 -0.0134 0.0000 0.0000 240.2662 T0367.try4-opt2.pdb.gz 125 0.5331 1.4964 1.5724 2.8724 2.8634 3.2686 3.5759 0.6978 -6.4770 0.1439 0.0893 -0.1182 0.0771 0.0320 0.0179 -0.4286 -0.5418 -0.5435 -0.7650 -0.6370 -0.0137 0.0000 0.0000 240.4262 T0367.try13-opt2.pdb.gz 125 0.5638 1.4972 1.5301 2.7932 2.8693 3.2344 3.5399 0.2582 -6.2497 0.1621 0.1455 -0.1550 0.0649 0.0320 0.0586 -0.3623 -0.4926 -0.4861 -0.7928 -0.6324 -0.0156 -0.0106 0.0000 240.5848 T0367.try3-opt1.pdb.gz 125 0.5303 1.5016 1.5678 2.8976 2.8739 3.2969 3.6007 0.7393 -6.4899 0.1461 0.0896 -0.1262 0.0633 0.0320 0.0156 -0.3757 -0.4780 -0.4715 -0.7874 -0.6426 -0.0138 0.0000 0.0000 241.6093 T0367.try12-opt1.pdb.gz 125 0.5092 1.4018 1.5428 2.8216 2.8874 3.3002 3.5728 0.2795 -6.2437 0.1842 0.1272 -0.1875 0.0866 0.0000 0.0469 -0.3969 -0.5576 -0.5795 -0.8011 -0.6572 -0.0187 0.0000 0.0000 241.9572 T0367.try2-opt2.pdb.gz 125 0.5362 1.4971 1.5692 2.8864 2.8812 3.2966 3.6001 0.7429 -6.3483 0.1434 0.0890 -0.1024 0.0645 0.0320 0.0110 -0.3175 -0.4139 -0.4181 -0.7772 -0.6360 -0.0135 0.0000 0.0000 242.4398 T0367.try2-opt1.pdb.gz 125 0.5397 1.4985 1.5690 2.8956 2.8857 3.2952 3.6023 0.7414 -6.3971 0.1440 0.0888 -0.1244 0.0721 0.0320 0.0173 -0.3924 -0.4992 -0.4945 -0.7459 -0.6299 -0.0130 0.0000 0.0000 243.2399 T0367.try4-opt1.pdb.gz 125 0.5396 1.4989 1.5702 2.8914 2.8824 3.2852 3.5964 0.7414 -6.3619 0.1458 0.0885 -0.1262 0.0806 0.0320 0.0159 -0.3748 -0.4769 -0.4704 -0.7394 -0.6292 -0.0129 0.0000 0.0000 243.3383 T0367.try6-opt2.pdb.gz 125 0.5074 1.3934 1.5454 2.8291 2.8974 3.2950 3.5676 0.2519 -6.2679 0.1832 0.1308 -0.1844 0.1098 0.0080 0.0519 -0.4144 -0.5680 -0.5920 -0.8033 -0.6571 -0.0190 0.0000 0.0000 243.4690 T0367.try1-opt2.pdb.gz 125 0.5417 1.5002 1.5718 2.8978 2.8898 3.2947 3.6027 0.7448 -6.3309 0.1465 0.0881 -0.1226 0.0789 0.0400 0.0205 -0.3923 -0.4918 -0.4911 -0.7370 -0.6264 -0.0128 0.0000 0.0000 244.5459 T0367.try7-opt2.pdb.gz 125 0.5370 1.4743 1.5456 2.9317 2.9037 3.2182 3.5298 0.2506 -6.1396 0.2520 0.1180 -0.1775 0.0820 0.0240 0.0240 -0.1996 -0.3270 -0.2836 -0.7169 -0.6025 -0.0167 0.0000 0.0000 245.4995 T0367.try13-opt1.pdb.gz 125 0.5497 1.5075 1.5175 2.8540 2.9108 3.2649 3.5557 0.2724 -6.3882 0.1611 0.1454 -0.1442 0.1119 0.0400 0.0615 -0.3562 -0.4867 -0.4802 -0.7814 -0.6304 -0.0143 -0.0082 0.0000 246.1194 T0367.try5-opt2.pdb.gz 125 0.5593 1.5546 1.6490 2.8413 2.8998 3.3179 3.5929 0.3330 -6.4182 0.1736 0.1086 -0.1493 0.1406 0.0560 0.0430 -0.4537 -0.5686 -0.5816 -0.8044 -0.6452 -0.0135 0.0000 0.0000 246.7559 T0367.try4-opt2.repack-nonPC.pdb.gz 125 0.5376 1.4964 1.5724 2.9652 2.9353 3.3288 3.6138 0.7203 -6.2124 0.1439 0.0893 -0.1182 0.0467 0.0320 0.0179 -0.4286 -0.5418 -0.5435 -0.7199 -0.6370 -0.0137 0.0000 0.0000 247.2262 T0367.try3-opt2.repack-nonPC.pdb.gz 125 0.5287 1.5004 1.5687 2.9840 2.9494 3.3336 3.6252 0.7230 -6.2012 0.1400 0.0899 -0.1244 0.0500 0.0320 0.0149 -0.3967 -0.5041 -0.4993 -0.7602 -0.6425 -0.0134 0.0000 0.0000 248.0777 T0367.try13-opt2.repack-nonPC.pdb.gz 125 0.5562 1.4972 1.5301 2.9572 2.9315 3.2572 3.5628 0.2676 -6.1021 0.1621 0.1455 -0.1550 0.0638 0.0320 0.0586 -0.3623 -0.4926 -0.4861 -0.7844 -0.6324 -0.0156 -0.0106 0.0000 248.5890 T0367.try1-opt2.repack-nonPC.pdb.gz 125 0.5296 1.5002 1.5718 2.9844 2.9460 3.3333 3.6205 0.7214 -6.2028 0.1465 0.0881 -0.1226 0.0470 0.0400 0.0205 -0.3923 -0.4918 -0.4911 -0.7258 -0.6264 -0.0128 0.0000 0.0000 248.8592 T0367.try14-opt1.pdb 125 0.5403 1.5136 1.5530 2.8434 2.8744 3.2239 3.5148 0.2285 -6.2652 0.1821 0.1457 -0.1634 0.1791 0.0480 0.0647 -0.2597 -0.4010 -0.4083 -0.7659 -0.6036 -0.0123 0.0000 0.0000 249.0451 T0367.try2-opt2.repack-nonPC.pdb.gz 125 0.5322 1.4971 1.5692 2.9842 2.9610 3.3427 3.6242 0.7332 -6.0499 0.1434 0.0890 -0.1024 0.0517 0.0320 0.0110 -0.3175 -0.4139 -0.4181 -0.7244 -0.6360 -0.0135 0.0000 0.0000 249.9638 T0367.try5-opt2.repack-nonPC.pdb.gz 125 0.5718 1.5546 1.6490 2.8906 2.9648 3.3596 3.6027 0.3947 -6.1470 0.1736 0.1086 -0.1493 0.0779 0.0560 0.0430 -0.4537 -0.5686 -0.5816 -0.7515 -0.6452 -0.0135 0.0000 0.0000 250.5605 T0367.try12-opt2.repack-nonPC.pdb.gz 125 0.5422 1.3955 1.5414 2.9443 3.0116 3.3564 3.5693 0.3728 -6.3074 0.1806 0.1280 -0.1875 0.0833 0.0000 0.0447 -0.3945 -0.5553 -0.5771 -0.7832 -0.6614 -0.0185 0.0000 0.0000 250.5804 T0367.try12-opt2.gromacs0.pdb.gz 125 0.5135 1.4449 1.5421 2.8703 2.9043 3.2923 3.5728 0.2939 -4.8471 0.1707 0.2212 -0.1594 0.0170 0.0160 0.0453 -0.1905 -0.3371 -0.3620 -0.7666 -0.6384 -0.0178 0.0000 0.0000 250.8651 T0367.try8-opt2.pdb.gz 125 0.5539 1.5028 1.5460 2.8566 2.9071 3.2516 3.5458 0.2029 -6.3593 0.1641 0.1620 -0.1328 0.1508 0.0640 0.0850 -0.3521 -0.4947 -0.4913 -0.7779 -0.6281 -0.0107 0.0000 0.0000 251.0884 T0367.try7-opt2.repack-nonPC.pdb.gz 125 0.5409 1.4743 1.5456 3.0064 2.9775 3.2489 3.5432 0.2005 -5.9013 0.2520 0.1180 -0.1775 0.0766 0.0240 0.0240 -0.1996 -0.3270 -0.2836 -0.7634 -0.6025 -0.0167 0.0000 0.0000 251.2846 T0367.try5-opt2.gromacs0.pdb.gz 125 0.5629 1.5703 1.6549 2.8773 2.9194 3.3344 3.5966 0.3365 -5.2244 0.1370 0.2051 -0.1426 0.0421 0.0080 0.0186 -0.1825 -0.2500 -0.2610 -0.7740 -0.6318 -0.0120 0.0000 0.0000 251.4379 T0367.try6-opt1.pdb.gz 125 0.5132 1.4260 1.5605 2.8741 2.9498 3.3253 3.5840 0.3471 -5.7243 0.1918 0.1419 -0.1514 0.1204 0.0160 0.0462 -0.3208 -0.4669 -0.4794 -0.7664 -0.6389 -0.0173 0.0000 0.0000 251.6586 T0367.try2-opt2.gromacs0.pdb.gz 125 0.5408 1.5180 1.5700 2.9096 2.9043 3.3086 3.6039 0.7402 -5.1744 0.1332 0.1867 -0.1025 0.0133 0.0080 0.0177 -0.0833 -0.1146 -0.0879 -0.7612 -0.6069 -0.0114 0.0000 0.0000 251.8350 T0367.try4-opt2.gromacs0.pdb.gz 125 0.5437 1.5237 1.5751 2.9099 2.8832 3.2817 3.5773 0.6937 -4.9976 0.1406 0.2018 -0.0786 0.0169 0.0000 0.0191 -0.0858 -0.1212 -0.0932 -0.7415 -0.6124 -0.0129 0.0000 0.0000 251.8915 T0367.try1-opt2.gromacs0.pdb.gz 125 0.5472 1.5125 1.5908 2.9115 2.9013 3.3010 3.6035 0.7420 -5.1686 0.1351 0.1892 -0.1070 0.0206 0.0080 0.0143 -0.0882 -0.1253 -0.0953 -0.7328 -0.6016 -0.0120 0.0000 0.0000 251.9294 T0367.try3-opt2.gromacs0.pdb.gz 125 0.5359 1.5213 1.5819 2.9258 2.8930 3.3003 3.5926 0.7708 -5.1355 0.1375 0.1931 -0.0732 0.0071 0.0080 0.0181 -0.0914 -0.1289 -0.1007 -0.7545 -0.6080 -0.0114 0.0000 0.0000 252.0193 T0367.try6-opt2.repack-nonPC.pdb.gz 125 0.5465 1.3934 1.5454 2.9417 3.0230 3.3519 3.5594 0.3143 -6.2459 0.1832 0.1308 -0.1844 0.0993 0.0080 0.0519 -0.4144 -0.5680 -0.5920 -0.7837 -0.6571 -0.0190 0.0000 0.0000 252.2714 T0367.try5-opt2.gromacs0.repack-nonPC.pdb.gz 125 0.5866 1.5703 1.6549 2.8661 2.9369 3.3411 3.6007 0.3846 -5.2954 0.1370 0.2051 -0.1426 0.0498 0.0080 0.0186 -0.1825 -0.2500 -0.2610 -0.7395 -0.6318 -0.0120 0.0000 0.0000 252.4035 T0367.try6-opt2.gromacs0.pdb.gz 125 0.5166 1.4436 1.5420 2.8735 2.9186 3.2890 3.5680 0.2516 -4.6528 0.2127 0.2237 -0.1717 0.0197 0.0160 0.0457 -0.1893 -0.3298 -0.3554 -0.7689 -0.6292 -0.0179 0.0000 0.0000 252.6033 T0367.try11-opt1-scwrl.pdb 125 0.5497 1.5008 1.5680 3.0122 2.9544 3.3627 3.6269 0.8183 -6.6975 0.1430 0.0891 -0.1244 0.1786 0.0320 0.0148 -0.3964 -0.5045 -0.4994 -0.7415 -0.6367 -0.0134 0.0000 0.0000 253.0700 T0367.try13-opt2.gromacs0.pdb.gz 125 0.5590 1.5292 1.5486 2.8436 2.8925 3.2499 3.5416 0.2580 -4.4283 0.1794 0.2206 -0.0800 0.0178 0.0400 0.0493 -0.1272 -0.1856 -0.2095 -0.8129 -0.6244 -0.0118 -0.0049 0.0000 253.1779 T0367.try3-opt1-scwrl.pdb.gz 125 0.5503 1.5016 1.5678 3.0289 2.9462 3.3618 3.6293 0.7997 -6.6642 0.1461 0.0896 -0.1262 0.1831 0.0320 0.0156 -0.3757 -0.4780 -0.4715 -0.7544 -0.6426 -0.0138 0.0000 0.0000 253.7268 T0367.try7-opt2.gromacs0.pdb.gz 125 0.5382 1.5214 1.5425 2.9739 2.9260 3.2289 3.5325 0.2507 -4.9891 0.1523 0.2164 -0.1317 0.0159 0.0240 0.0292 -0.0727 -0.1681 -0.1495 -0.7113 -0.5662 -0.0088 0.0000 0.0000 253.8658 T0367.try2-opt1-scwrl.pdb.gz 125 0.5531 1.4985 1.5690 3.0234 2.9603 3.3703 3.6304 0.8159 -6.6411 0.1440 0.0888 -0.1244 0.1732 0.0320 0.0173 -0.3924 -0.4992 -0.4945 -0.7314 -0.6299 -0.0130 0.0000 0.0000 254.2774 T0367.try4-opt1-scwrl.pdb.gz 125 0.5533 1.4989 1.5702 3.0115 2.9456 3.3653 3.6172 0.7867 -6.5886 0.1458 0.0885 -0.1262 0.2004 0.0320 0.0159 -0.3748 -0.4769 -0.4704 -0.7298 -0.6292 -0.0129 0.0000 0.0000 254.5849 T0367.try7-opt1.pdb.gz 125 0.5399 1.4872 1.5504 2.9883 2.9782 3.2497 3.5470 0.2820 -5.9931 0.2532 0.1339 -0.1644 0.1308 0.0560 0.0333 -0.1591 -0.3021 -0.2635 -0.6970 -0.5880 -0.0169 0.0000 0.0000 254.6883 T0367.try8-opt2.repack-nonPC.pdb.gz 125 0.5596 1.5028 1.5460 2.9118 2.9386 3.2739 3.5585 0.2512 -5.8900 0.1641 0.1620 -0.1328 0.0987 0.0640 0.0850 -0.3521 -0.4947 -0.4913 -0.7693 -0.6281 -0.0107 0.0000 0.0000 254.7380 T0367.try12-opt1-scwrl.pdb.gz 125 0.5314 1.4018 1.5428 2.9609 2.9751 3.3472 3.5852 0.4074 -6.4683 0.1842 0.1272 -0.1875 0.2237 0.0000 0.0469 -0.3969 -0.5576 -0.5795 -0.7483 -0.6572 -0.0187 0.0000 0.0000 255.1066 T0367.try1-opt1.pdb.gz 125 0.5552 1.5178 1.5807 2.9527 2.9441 3.3643 3.6202 0.8190 -6.0074 0.1773 0.0939 -0.0906 0.1443 0.0480 0.0174 -0.3024 -0.3424 -0.3498 -0.6884 -0.6105 -0.0144 0.0000 0.0000 255.2557 T0367.try5-opt1.pdb.gz 125 0.5678 1.5216 1.6521 2.9100 2.9615 3.3844 3.6255 0.4505 -6.2086 0.1851 0.1020 -0.1544 0.1660 0.0400 0.0363 -0.3429 -0.4586 -0.4781 -0.7324 -0.6020 -0.0084 0.0000 0.0000 255.5137 T0367.try10-opt2.pdb.gz 125 0.5301 1.5427 1.6380 2.9270 2.9792 3.4257 3.6733 0.9400 -6.1796 0.1783 0.1286 -0.1426 0.1230 0.0080 0.0206 -0.4131 -0.4294 -0.4171 -0.7287 -0.6081 -0.0099 0.0000 0.0000 255.5667 T0367.try2-opt2.gromacs0.repack-nonPC.pdb.gz 125 0.5552 1.5180 1.5700 2.9707 2.9522 3.3350 3.6217 0.7292 -5.2158 0.1332 0.1867 -0.1025 0.0116 0.0080 0.0177 -0.0833 -0.1146 -0.0879 -0.7234 -0.6069 -0.0114 0.0000 0.0000 255.8198 T0367.try9-opt2.pdb.gz 125 0.5169 1.4647 1.4865 2.9319 2.9359 3.2334 3.5285 0.2648 -6.3297 0.3270 0.1549 -0.1909 0.1517 0.0480 0.1029 -0.3432 -0.4921 -0.4845 -0.7207 -0.6041 -0.0115 0.0000 0.0000 255.8230 T0367.try7-opt2.gromacs0.repack-nonPC.pdb.gz 125 0.5419 1.5214 1.5425 2.9909 2.9938 3.2529 3.5412 0.2603 -5.2193 0.1523 0.2164 -0.1317 0.0159 0.0240 0.0292 -0.0727 -0.1681 -0.1495 -0.7134 -0.5662 -0.0088 0.0000 0.0000 255.8533 T0367.try12-opt2.gromacs0.repack-nonPC.pdb.gz 125 0.5494 1.4449 1.5421 2.9384 2.9916 3.3368 3.5714 0.3498 -5.0291 0.1707 0.2212 -0.1594 0.0180 0.0160 0.0453 -0.1905 -0.3371 -0.3620 -0.7511 -0.6384 -0.0178 0.0000 0.0000 256.3206 T0367.try8-opt2.gromacs0.pdb.gz 125 0.5526 1.5264 1.5563 2.8910 2.9263 3.2693 3.5585 0.2073 -4.6774 0.1363 0.2268 -0.0670 0.0403 0.0480 0.0518 -0.1245 -0.1779 -0.2010 -0.7812 -0.6194 -0.0115 0.0000 0.0000 256.4578 T0367.try1-opt2.gromacs0.repack-nonPC.pdb.gz 125 0.5360 1.5125 1.5908 2.9908 2.9569 3.3375 3.6305 0.7328 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