# cost function cost = # ( 15 * wet6.5(6.5, /log(length)) + 5 * near_backbone(9.65) + 5 * way_back(8.9) + 20 * dry5(5) + 40 * dry6.5(6.5) + 20 * dry8(8) + 5 * dry12(12) + 2 * phobic_fit + 5 * sidechain + 5 * n_ca_c + 10 * bad_peptide + 5 * bystroff + 50 * soft_clashes + 2 * backbone_clashes + 200 * 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 T0374.try13-opt2.pdb.gz 160 0.5595 1.6287 1.6441 2.9570 2.9787 3.2660 3.4630 -0.5490 -4.3426 0.4288 0.1983 -0.1556 0.0584 0.0500 0.0337 0.3792 0.2914 0.2775 0.0000 -0.5639 -0.4793 -0.2464 -0.2001 0.0000 0.0000 0.0000 237.9243 T0374.try13-opt1.pdb.gz 160 0.5639 1.6255 1.6557 2.9898 2.9962 3.2863 3.4655 -0.5538 -4.1472 0.4227 0.2100 -0.1426 0.0644 0.0625 0.0340 0.3875 0.3014 0.2860 0.0000 -0.5469 -0.4794 -0.2422 -0.1965 0.0000 0.0000 0.0000 242.0211 T0374.try13-opt2.repack-nonPC.pdb.gz 160 0.5610 1.6287 1.6441 3.0130 3.0520 3.3262 3.4970 -0.4981 -4.4142 0.4288 0.1983 -0.1556 0.0463 0.0500 0.0337 0.3792 0.2914 0.2775 0.0000 -0.5466 -0.4793 -0.2464 -0.2001 0.0000 0.0000 0.0000 242.5982 T0374.try13-opt2.gromacs0.pdb.gz 160 0.5610 1.6548 1.6495 2.9786 2.9949 3.2712 3.4622 -0.5521 -3.3565 0.2959 0.2800 -0.1492 0.0253 0.0250 0.0325 0.6179 0.4771 0.4561 0.0000 -0.5547 -0.4604 -0.2414 -0.1947 0.0000 0.0000 0.0000 244.6794 T0374.try13-opt2.gromacs0.repack-nonPC.pdb.gz 160 0.5635 1.6548 1.6495 3.0458 3.0475 3.3260 3.4972 -0.5188 -3.5709 0.2959 0.2800 -0.1492 0.0212 0.0250 0.0325 0.6179 0.4771 0.4561 0.0000 -0.5172 -0.4604 -0.2414 -0.1947 0.0000 0.0000 0.0000 248.4134 T0374.try2-opt2.pdb.gz 160 0.5645 1.6601 1.6369 2.9682 2.9877 3.2899 3.4628 -0.5514 -4.9750 0.3525 0.1300 -0.1333 0.1685 0.0625 0.0807 0.2287 0.1147 0.0965 0.0000 -0.5558 -0.4893 -0.2489 -0.1941 0.0000 0.0000 0.0000 249.3894 T0374.try2-opt2.repack-nonPC.pdb.gz 160 0.5682 1.6601 1.6369 3.0105 3.0507 3.3202 3.4717 -0.5276 -4.8800 0.3525 0.1300 -0.1333 0.0980 0.0625 0.0807 0.2287 0.1147 0.0965 0.0000 -0.5681 -0.4893 -0.2489 -0.1941 0.0000 0.0000 0.0000 250.3986 T0374.try2-opt2.gromacs0.pdb.gz 160 0.5656 1.6393 1.6655 3.0109 3.0072 3.2883 3.4643 -0.5531 -3.4271 0.3289 0.2481 -0.1578 0.0393 0.0437 0.0553 0.6399 0.5078 0.4846 0.0000 -0.5571 -0.4792 -0.2472 -0.1959 0.0000 0.0000 0.0000 250.5297 T0374.try12-opt2.pdb.gz 160 0.5799 1.6431 1.6885 2.9247 3.0179 3.3193 3.4869 -0.6138 -4.2279 0.4141 0.2270 -0.1682 0.1367 0.1375 0.0577 0.2023 0.1146 0.0942 0.0000 -0.5827 -0.4783 -0.2229 -0.1825 0.0000 0.0000 0.0000 251.9026 T0374.try1-opt2.pdb.gz 160 0.5832 1.5944 1.6511 2.9854 3.0341 3.3885 3.5040 -0.5382 -5.1801 0.2696 0.1289 -0.1410 0.1995 0.0437 0.0720 0.1572 0.0511 0.0347 0.0000 -0.5841 -0.5133 -0.2406 -0.1905 0.0000 0.0000 0.0000 252.0978 T0374.try2-opt2.gromacs0.repack-nonPC.pdb.gz 160 0.5677 1.6393 1.6655 3.0217 3.0370 3.3209 3.4864 -0.4897 -3.4723 0.3289 0.2481 -0.1578 0.0361 0.0437 0.0553 0.6399 0.5078 0.4846 0.0000 -0.5365 -0.4792 -0.2472 -0.1959 0.0000 0.0000 0.0000 252.5777 T0374.try1-opt2.repack-nonPC.pdb.gz 160 0.5919 1.5944 1.6511 3.0468 3.0858 3.4129 3.5130 -0.4406 -4.9846 0.2696 0.1289 -0.1410 0.1172 0.0437 0.0720 0.1572 0.0511 0.0347 0.0000 -0.5865 -0.5133 -0.2406 -0.1905 0.0000 0.0000 0.0000 253.1056 T0374.try12-opt1.pdb.gz 160 0.5827 1.6583 1.7030 2.9604 3.0362 3.3307 3.4929 -0.6097 -4.1816 0.4034 0.2311 -0.1513 0.1579 0.1500 0.0576 0.2063 0.1144 0.0941 0.0000 -0.5596 -0.4745 -0.2192 -0.1795 0.0000 0.0000 0.0000 255.8224 T0374.try6-opt2.pdb.gz 160 0.5782 1.6616 1.6887 2.9545 3.0326 3.3163 3.4884 -0.5800 -5.3870 0.2716 0.1461 -0.1620 0.1195 0.0750 0.0841 0.0829 0.1366 0.1275 0.0000 -0.5695 -0.4686 -0.1808 -0.1350 0.0000 0.0000 0.0000 257.0683 T0374.try1-opt2.gromacs0.pdb.gz 160 0.6018 1.6141 1.6531 3.0431 3.0447 3.3954 3.5021 -0.5386 -3.7650 0.3478 0.2638 -0.1389 0.0540 0.0500 0.0679 0.4674 0.2988 0.2568 0.0000 -0.5732 -0.4918 -0.2331 -0.1858 0.0000 0.0000 0.0000 257.6241 T0374.try4-opt2.pdb.gz 160 0.5806 1.6304 1.6466 2.9774 2.9923 3.3436 3.4987 -0.4729 -5.3811 0.3683 0.1400 -0.1390 0.2726 0.1625 0.1001 0.0924 -0.0035 -0.0388 0.0000 -0.5934 -0.5060 -0.2426 -0.1950 0.0000 0.0000 0.0000 257.8176 T0374.try12-opt2.repack-nonPC.pdb.gz 160 0.5816 1.6431 1.6885 2.9961 3.0972 3.3706 3.5002 -0.5925 -4.0940 0.4141 0.2270 -0.1682 0.1309 0.1375 0.0577 0.2023 0.1146 0.0942 0.0000 -0.5697 -0.4783 -0.2229 -0.1825 0.0000 0.0000 0.0000 258.1067 T0374.try2-opt1.pdb.gz 160 0.5707 1.6787 1.6458 3.0283 3.0664 3.4021 3.5211 -0.3791 -4.5485 0.3518 0.1097 -0.0798 0.2132 0.0750 0.0591 0.3608 0.2229 0.1850 0.0000 -0.5317 -0.4758 -0.2376 -0.1840 0.0000 0.0000 0.0000 259.4754 T0374.try4-opt2.repack-nonPC.pdb.gz 160 0.5691 1.6304 1.6466 3.0478 3.0684 3.3715 3.4952 -0.4486 -5.1761 0.3683 0.1400 -0.1390 0.1937 0.1625 0.1001 0.0924 -0.0035 -0.0388 0.0000 -0.5777 -0.5060 -0.2426 -0.1950 0.0000 0.0000 0.0000 259.8466 T0374.try1-opt1.pdb.gz 160 0.6013 1.6185 1.6648 3.0736 3.0705 3.4159 3.5424 -0.4660 -4.7694 0.2700 0.1151 -0.1109 0.2442 0.0688 0.0599 0.1702 0.0628 0.0351 0.0000 -0.5735 -0.5008 -0.2298 -0.1829 0.0000 0.0000 0.0000 260.1450 T0374.try1-opt2.gromacs0.repack-nonPC.pdb.gz 160 0.5908 1.6141 1.6531 3.0822 3.0949 3.4208 3.5282 -0.5109 -3.6917 0.3478 0.2638 -0.1389 0.0395 0.0500 0.0679 0.4674 0.2988 0.2568 0.0000 -0.5561 -0.4918 -0.2331 -0.1858 0.0000 0.0000 0.0000 260.6688 T0374.try6-opt2.gromacs0.pdb.gz 160 0.5837 1.6727 1.7244 3.0328 3.0576 3.3210 3.4878 -0.5804 -3.7852 0.3149 0.2472 -0.1656 0.0263 0.0375 0.0469 0.4946 0.6145 0.6144 0.0000 -0.5575 -0.4448 -0.1685 -0.1307 0.0000 0.0000 0.0000 261.1754 T0374.try3-opt2.pdb.gz 160 0.5790 1.6426 1.6545 2.9864 3.0389 3.3407 3.5127 -0.2476 -5.4847 0.2793 0.1454 -0.1534 0.1534 0.1062 0.0902 0.1085 0.1431 0.1323 0.0000 -0.5604 -0.4584 -0.1765 -0.1289 0.0000 0.0000 0.0000 262.5809 T0374.try6-opt2.repack-nonPC.pdb.gz 160 0.5836 1.6616 1.6887 3.0824 3.1243 3.3492 3.4986 -0.5290 -5.1839 0.2716 0.1461 -0.1620 0.0773 0.0750 0.0841 0.0829 0.1366 0.1275 0.0000 -0.5801 -0.4686 -0.1808 -0.1350 0.0000 0.0000 0.0000 263.0334 T0374.try6-opt1.pdb.gz 160 0.5816 1.6599 1.6865 2.9917 3.0638 3.3356 3.4928 -0.5355 -5.2973 0.2771 0.1455 -0.1623 0.1671 0.0938 0.0831 0.1415 0.1880 0.1816 0.0000 -0.5525 -0.4531 -0.1776 -0.1311 0.0000 0.0000 0.0000 263.3930 T0374.try4-opt2.gromacs0.pdb.gz 160 0.5849 1.6548 1.6520 3.0260 3.0114 3.3526 3.5003 -0.4731 -3.1517 0.2702 0.2739 -0.1393 0.0628 0.0813 0.0909 0.5592 0.4903 0.4371 0.0000 -0.5692 -0.4790 -0.2301 -0.1861 0.0000 0.0000 0.0000 264.2372 T0374.try3-opt2.repack-nonPC.pdb.gz 160 0.5776 1.6426 1.6545 3.0233 3.0849 3.3563 3.5184 -0.2315 -5.3468 0.2793 0.1454 -0.1534 0.1183 0.1062 0.0902 0.1085 0.1431 0.1323 0.0000 -0.5570 -0.4584 -0.1765 -0.1289 0.0000 0.0000 0.0000 264.4584 T0374.try13-opt1-scwrl.pdb.gz 160 0.5717 1.6255 1.6557 3.0869 3.0972 3.3373 3.4742 -0.6101 -4.7266 0.4227 0.2100 -0.1426 0.4323 0.0625 0.0340 0.3875 0.3014 0.2860 0.0000 -0.5353 -0.4794 -0.2422 -0.1965 0.0000 0.0000 0.0000 264.6293 T0374.try6-opt2.gromacs0.repack-nonPC.pdb.gz 160 0.5806 1.6727 1.7244 3.1364 3.1089 3.3617 3.5066 -0.5470 -3.7219 0.3149 0.2472 -0.1656 0.0213 0.0375 0.0469 0.4946 0.6145 0.6144 0.0000 -0.5502 -0.4448 -0.1685 -0.1307 0.0000 0.0000 0.0000 266.3324 T0374.try5-opt2.pdb.gz 160 0.5626 1.6289 1.6444 3.0190 2.9983 3.3569 3.5046 -0.4278 -5.0625 0.2621 0.1460 -0.1056 0.2168 0.0938 0.1357 0.0718 -0.0278 -0.0589 0.0000 -0.5684 -0.5027 -0.2279 -0.1819 0.0000 0.0000 0.0000 266.5440 T0374.try3-opt2.gromacs0.pdb.gz 160 0.5806 1.6614 1.6902 3.0488 3.0677 3.3382 3.5097 -0.2541 -3.7246 0.3541 0.2473 -0.1643 0.0342 0.0625 0.0621 0.5495 0.6825 0.6897 0.0000 -0.5504 -0.4420 -0.1679 -0.1259 0.0000 0.0000 0.0000 267.6920 T0374.try5-opt2.repack-nonPC.pdb.gz 160 0.5610 1.6289 1.6444 3.0571 3.0801 3.4060 3.5186 -0.4095 -4.8979 0.2621 0.1460 -0.1056 0.1368 0.0938 0.1357 0.0718 -0.0278 -0.0589 0.0000 -0.5719 -0.5027 -0.2279 -0.1819 0.0000 0.0000 0.0000 268.4494 T0374.try4-opt2.gromacs0.repack-nonPC.pdb.gz 160 0.5853 1.6548 1.6520 3.1048 3.0735 3.3723 3.4976 -0.4254 -3.0669 0.2702 0.2739 -0.1393 0.0511 0.0813 0.0909 0.5592 0.4903 0.4371 0.0000 -0.5517 -0.4790 -0.2301 -0.1861 0.0000 0.0000 0.0000 268.7045 T0374.try3-opt2.gromacs0.repack-nonPC.pdb.gz 160 0.5767 1.6614 1.6902 3.0904 3.1001 3.3725 3.5318 -0.1883 -3.7533 0.3541 0.2473 -0.1643 0.0296 0.0625 0.0621 0.5495 0.6825 0.6897 0.0000 -0.5448 -0.4420 -0.1679 -0.1259 0.0000 0.0000 0.0000 270.3480 T0374.try3-opt1.pdb.gz 160 0.5901 1.6623 1.6954 3.0061 3.0767 3.3768 3.5308 -0.2160 -5.1052 0.3327 0.1330 -0.1420 0.2218 0.0938 0.0782 0.1595 0.2149 0.2280 0.0000 -0.5371 -0.4454 -0.1706 -0.1243 0.0000 0.0000 0.0000 270.3741 T0374.try2-opt1-scwrl.pdb.gz 160 0.5848 1.6787 1.6458 3.0891 3.1514 3.4455 3.5290 -0.4474 -4.8743 0.3518 0.1097 -0.0798 0.3539 0.0750 0.0591 0.3608 0.2229 0.1850 0.0000 -0.5456 -0.4758 -0.2376 -0.1840 0.0000 0.0000 0.0000 270.4144 T0374.try4-opt1.pdb.gz 160 0.5752 1.6246 1.6550 3.0511 3.0773 3.4360 3.5528 -0.3410 -4.9239 0.4018 0.1235 -0.1158 0.3405 0.1625 0.0976 0.2083 0.1491 0.0910 0.0000 -0.5515 -0.4911 -0.2274 -0.1830 0.0000 0.0000 0.0000 273.4272 T0374.try12-opt2.gromacs0.pdb.gz 160 0.5786 1.6489 1.7237 2.9561 3.0591 3.3314 3.4897 -0.6162 -2.9420 0.4975 0.3180 -0.1473 0.0617 0.1313 0.1174 0.4965 0.3473 0.3186 0.0000 -0.5748 -0.4562 -0.2123 -0.1767 0.0000 0.0000 0.0000 273.5223 T0374.try11-opt2.pdb.gz 160 0.5902 1.6361 1.6580 2.9992 3.0413 3.3380 3.5154 -0.6067 -5.2322 0.2875 0.1604 -0.1274 0.2432 0.0312 0.1784 0.0899 -0.0146 -0.0199 0.0000 -0.6102 -0.5151 -0.2419 -0.1932 0.0000 0.0000 0.0000 274.7192 T0374.try10-opt2.pdb.gz 160 0.5798 1.6491 1.6928 2.9820 3.0393 3.4317 3.5800 -0.0409 -4.7350 0.4946 0.1147 -0.1216 0.2554 0.1938 0.0620 0.1861 0.2502 0.2653 0.0000 -0.5163 -0.4237 -0.1383 -0.1091 0.0000 0.0000 0.0000 274.7328 T0374.try12-opt2.gromacs0.repack-nonPC.pdb.gz 160 0.5831 1.6489 1.7237 2.9642 3.1022 3.3407 3.4976 -0.6100 -3.0731 0.4975 0.3180 -0.1473 0.0576 0.1313 0.1174 0.4965 0.3473 0.3186 0.0000 -0.5638 -0.4562 -0.2123 -0.1767 0.0000 0.0000 0.0000 274.9075 T0374.try5-opt1.pdb.gz 160 0.5790 1.6172 1.6770 3.0855 3.0715 3.4193 3.5449 -0.3680 -4.7436 0.2758 0.1369 -0.0748 0.2185 0.0813 0.1224 0.2441 0.1617 0.1002 0.0000 -0.5498 -0.4818 -0.2086 -0.1709 0.0000 0.0000 0.0000 275.2539 T0374.try10-opt2.repack-nonPC.pdb.gz 160 0.5779 1.6491 1.6928 3.0645 3.0998 3.4539 3.5872 -0.0255 -4.7680 0.4946 0.1147 -0.1216 0.1923 0.1938 0.0620 0.1861 0.2502 0.2653 0.0000 -0.4817 -0.4237 -0.1383 -0.1091 0.0000 0.0000 0.0000 276.1351 T0374.try5-opt2.gromacs0.pdb.gz 160 0.5715 1.6242 1.6564 3.0385 3.0176 3.3767 3.5090 -0.4288 -2.7549 0.6293 0.2880 -0.0844 0.1447 0.1375 0.1043 0.5121 0.4546 0.3922 0.0000 -0.5554 -0.4766 -0.2232 -0.1835 0.0000 0.0000 0.0000 276.5323 T0374.try11-opt2.repack-nonPC.pdb.gz 160 0.5969 1.6361 1.6580 3.0612 3.0843 3.3709 3.5129 -0.5988 -5.0050 0.2875 0.1604 -0.1274 0.1965 0.0312 0.1784 0.0899 -0.0146 -0.0199 0.0000 -0.6213 -0.5151 -0.2419 -0.1932 0.0000 0.0000 0.0000 277.1865 T0374.try6-opt1-scwrl.pdb.gz 160 0.6022 1.6599 1.6865 3.1297 3.1480 3.3800 3.5175 -0.5331 -5.5654 0.2771 0.1455 -0.1623 0.3435 0.0938 0.0831 0.1415 0.1880 0.1816 0.0000 -0.5272 -0.4531 -0.1776 -0.1311 0.0000 0.0000 0.0000 278.4516 T0374.try11-opt2.gromacs0.pdb.gz 160 0.5912 1.6725 1.6854 3.0111 3.0796 3.3435 3.5025 -0.6132 -2.5780 0.6114 0.2984 -0.1323 0.1107 0.1437 0.1073 0.4743 0.3322 0.3079 0.0000 -0.5625 -0.4633 -0.2135 -0.1752 0.0000 0.0000 0.0000 278.5770 T0374.try10-opt2.gromacs0.pdb.gz 160 0.5867 1.6690 1.7088 3.0240 3.0725 3.4385 3.5848 -0.0396 -3.4927 0.4055 0.2609 -0.1378 0.0414 0.0750 0.0759 0.4631 0.6161 0.6095 0.0000 -0.5130 -0.4075 -0.1352 -0.1095 0.0000 0.0000 0.0000 278.5993 T0374.try12-opt1-scwrl.pdb.gz 160 0.5955 1.6583 1.7030 3.0957 3.1143 3.3874 3.4964 -0.6721 -4.7790 0.4034 0.2311 -0.1513 0.5465 0.1500 0.0576 0.2063 0.1144 0.0941 0.0000 -0.5432 -0.4745 -0.2192 -0.1795 0.0000 0.0000 0.0000 279.3935 T0374.try8-opt2.pdb.gz 160 0.5807 1.6576 1.7005 2.9512 3.0021 3.2927 3.4675 -0.6459 -5.2574 0.3079 0.1877 -0.1433 0.2856 0.2313 0.1394 -0.0612 0.0347 0.0342 0.0000 -0.5405 -0.4361 -0.1524 -0.1120 0.0000 0.0000 0.0000 279.6757 T0374.try5-opt2.gromacs0.repack-nonPC.pdb.gz 160 0.5633 1.6242 1.6564 3.0610 3.0942 3.4092 3.5287 -0.4178 -2.7376 0.6293 0.2880 -0.0844 0.1206 0.1375 0.1043 0.5121 0.4546 0.3922 0.0000 -0.5345 -0.4766 -0.2232 -0.1835 0.0000 0.0000 0.0000 279.6797 T0374.try8-opt2.repack-nonPC.pdb.gz 160 0.5831 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