# 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) + 4 * phobic_fit + 5 * sidechain + 20 * n_ca_c + 20 * bad_peptide + 5 * bystroff + 30 * 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 + 40 * hbond_geom_beta + 80 * 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 constraints 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 10N T0380.try4-opt2.pdb.gz 145 0.5393 1.6809 1.5873 3.0262 2.9462 3.3023 3.5157 0.8439 -4.5546 0.3655 0.1647 -0.2412 0.0260 0.0207 0.0362 0.2976 0.3265 0.2691 -0.3384 -0.6339 -0.5017 -0.2778 -0.2341 0.0000 241.2447 T0380.try4-opt1.pdb.gz 145 0.5378 1.6790 1.5898 3.0296 2.9479 3.3079 3.5189 0.8443 -4.4672 0.3673 0.1597 -0.2412 0.0314 0.0276 0.0337 0.2974 0.3265 0.2691 -0.3376 -0.6373 -0.5023 -0.2776 -0.2336 0.0000 241.8320 T0380.try5-opt2.pdb.gz 145 0.5521 1.6657 1.5941 3.0863 2.9622 3.3393 3.5496 0.8070 -4.4904 0.2292 0.2011 -0.2174 0.0148 0.0138 0.0158 0.4188 0.4645 0.4240 -0.3568 -0.5928 -0.4852 -0.2730 -0.2259 0.0000 241.9153 T0380.try3-opt2.pdb.gz 145 0.5377 1.6787 1.5913 3.0317 2.9476 3.3076 3.5204 0.8428 -4.4538 0.3583 0.1618 -0.2368 0.0362 0.0276 0.0375 0.2831 0.3115 0.2555 -0.3359 -0.6393 -0.5048 -0.2798 -0.2353 0.0000 241.9995 T0380.try3-opt1.pdb.gz 145 0.5356 1.6910 1.5929 3.0347 2.9546 3.3183 3.5243 0.8457 -4.4775 0.3556 0.1658 -0.2368 0.0764 0.0414 0.0410 0.2846 0.3130 0.2570 -0.3371 -0.6411 -0.5044 -0.2790 -0.2372 0.0000 243.9886 T0380.try2-opt2.pdb.gz 145 0.5358 1.6967 1.5950 3.0363 2.9606 3.3212 3.5289 0.8612 -4.4577 0.3602 0.1648 -0.2311 0.0791 0.0414 0.0413 0.2788 0.3070 0.2510 -0.3438 -0.6480 -0.5111 -0.2813 -0.2367 0.0000 244.5006 T0380.try5-opt2.repack-nonPC.pdb.gz 145 0.5654 1.6657 1.5941 3.1517 3.0008 3.3557 3.5581 0.8048 -4.4527 0.2292 0.2011 -0.2174 0.0202 0.0138 0.0158 0.4188 0.4645 0.4240 -0.3553 -0.5993 -0.4852 -0.2730 -0.2259 0.0000 245.6604 T0380.try4-opt2.gromacs0.pdb.gz 145 0.5376 1.6647 1.6043 3.0562 2.9867 3.3113 3.5214 0.8363 -3.5399 0.2001 0.2515 -0.2269 0.0023 0.0069 0.0134 0.7790 0.8131 0.7436 -0.3376 -0.6288 -0.4861 -0.2706 -0.2293 0.0000 247.9248 T0380.try5-opt1.pdb.gz 145 0.5601 1.6686 1.6007 3.1359 3.0102 3.3587 3.5596 0.8561 -4.2338 0.2590 0.2054 -0.2119 0.0255 0.0138 0.0142 0.4821 0.4853 0.4586 -0.3461 -0.5764 -0.4684 -0.2629 -0.2228 0.0000 249.0307 T0380.try3-opt2.gromacs0.pdb.gz 145 0.5352 1.6825 1.6081 3.0752 2.9749 3.3172 3.5230 0.8374 -3.5670 0.1971 0.2589 -0.2054 0.0050 0.0138 0.0203 0.7812 0.8136 0.7456 -0.3329 -0.6221 -0.4790 -0.2700 -0.2283 0.0000 249.1454 T0380.try2-opt2.gromacs0.pdb.gz 145 0.5349 1.6911 1.6186 3.0883 2.9858 3.3313 3.5350 0.8557 -3.6372 0.2165 0.2511 -0.2272 0.0084 0.0138 0.0169 0.7824 0.8185 0.7502 -0.3455 -0.6448 -0.4921 -0.2724 -0.2303 0.0000 249.2731 T0380.try3-opt2.repack-nonPC.pdb.gz 145 0.5533 1.6787 1.5913 3.1291 3.0187 3.3537 3.5616 0.8629 -4.3886 0.3583 0.1618 -0.2368 0.0590 0.0276 0.0375 0.2831 0.3115 0.2555 -0.3490 -0.6039 -0.5048 -0.2798 -0.2353 0.0000 249.2908 T0380.try5-opt2.gromacs0.pdb.gz 145 0.5470 1.6825 1.5988 3.1133 2.9838 3.3419 3.5515 0.8057 -3.7732 0.1948 0.2635 -0.1663 0.0045 0.0000 0.0186 0.7514 0.8034 0.7258 -0.3504 -0.5860 -0.4763 -0.2689 -0.2239 0.0000 250.2117 T0380.try2-opt2.repack-nonPC.pdb.gz 145 0.5534 1.6967 1.5950 3.1240 3.0201 3.3695 3.5656 0.8874 -4.3888 0.3602 0.1648 -0.2311 0.0706 0.0414 0.0413 0.2788 0.3070 0.2510 -0.3572 -0.6198 -0.5111 -0.2813 -0.2367 0.0000 250.2458 T0380.try4-opt2.repack-nonPC.pdb.gz 145 0.5475 1.6809 1.5873 3.1308 3.0364 3.3735 3.5686 0.8379 -4.4460 0.3655 0.1647 -0.2412 0.0542 0.0207 0.0362 0.2976 0.3265 0.2691 -0.3502 -0.5791 -0.5017 -0.2778 -0.2341 0.0000 250.2828 T0380.try2-opt1.pdb.gz 145 0.5301 1.6977 1.6000 3.0681 2.9994 3.3482 3.5447 0.8632 -4.4189 0.4337 0.1639 -0.2081 0.1201 0.0345 0.0406 0.2993 0.3430 0.2857 -0.3516 -0.6089 -0.5035 -0.2814 -0.2337 0.0000 250.7663 T0380.try5-opt2.gromacs0.repack-nonPC.pdb.gz 145 0.5554 1.6825 1.5988 3.1548 3.0088 3.3531 3.5588 0.8139 -3.8930 0.1948 0.2635 -0.1663 0.0113 0.0000 0.0186 0.7514 0.8034 0.7258 -0.3502 -0.5948 -0.4763 -0.2689 -0.2239 0.0000 252.0265 T0380.try1-opt2.pdb.gz 145 0.5337 1.7002 1.6002 3.0894 3.0015 3.3550 3.5445 0.8679 -4.5896 0.3691 0.1728 -0.2028 0.1382 0.0345 0.0579 0.2994 0.3430 0.2857 -0.3442 -0.6113 -0.5008 -0.2797 -0.2319 0.0000 252.1441 T0380.try4-opt2.gromacs0.repack-nonPC.pdb.gz 145 0.5581 1.6647 1.6043 3.1377 3.0561 3.3530 3.5665 0.8612 -3.6951 0.2001 0.2515 -0.2269 0.0189 0.0069 0.0134 0.7790 0.8131 0.7436 -0.3428 -0.5985 -0.4861 -0.2706 -0.2293 0.0000 253.6170 T0380.try3-opt2.gromacs0.repack-nonPC.pdb.gz 145 0.5509 1.6825 1.6081 3.1576 3.0418 3.3671 3.5678 0.8641 -3.9353 0.1971 0.2589 -0.2054 0.0178 0.0138 0.0203 0.7812 0.8136 0.7456 -0.3408 -0.5867 -0.4790 -0.2700 -0.2283 0.0000 253.6710 T0380.try2-opt2.gromacs0.repack-nonPC.pdb.gz 145 0.5447 1.6911 1.6186 3.1487 3.0597 3.3811 3.5743 0.8651 -3.9526 0.2165 0.2511 -0.2272 0.0178 0.0138 0.0169 0.7824 0.8185 0.7502 -0.3481 -0.5775 -0.4921 -0.2724 -0.2303 0.0000 253.8285 T0380.try1-opt2.repack-nonPC.pdb.gz 145 0.5644 1.7002 1.6002 3.1536 3.0464 3.3791 3.5759 0.8748 -4.1908 0.3691 0.1728 -0.2028 0.0723 0.0345 0.0579 0.2994 0.3430 0.2857 -0.3438 -0.5894 -0.5008 -0.2797 -0.2319 0.0000 256.4829 T0380.try1-opt2.gromacs0.pdb.gz 145 0.5376 1.6964 1.6017 3.1550 3.0367 3.3658 3.5503 0.8604 -3.5816 0.2714 0.2534 -0.1926 0.0258 0.0138 0.0208 0.7627 0.8083 0.7327 -0.3495 -0.5931 -0.4733 -0.2686 -0.2272 0.0000 256.6319 T0380.try7-opt2.pdb.gz 145 0.5675 1.6462 1.6262 3.0589 2.9975 3.3819 3.5611 0.2698 -4.2104 0.2083 0.1791 -0.0959 0.2030 0.0207 0.0427 0.4584 0.3622 0.3721 0.0877 -0.5813 -0.4739 -0.2490 -0.2259 0.0000 256.6858 T0380.try5-opt1-scwrl.pdb.gz 145 0.5755 1.6686 1.6007 3.1551 3.0773 3.4098 3.5736 0.7769 -4.9362 0.2590 0.2054 -0.2119 0.2841 0.0138 0.0142 0.4821 0.4853 0.4586 -0.3587 -0.5732 -0.4684 -0.2629 -0.2228 0.0000 257.2411 T0380.try1-opt2.gromacs0.repack-nonPC.pdb.gz 145 0.5634 1.6964 1.6017 3.1876 3.0689 3.3890 3.5775 0.8598 -3.8192 0.2714 0.2534 -0.1926 0.0250 0.0138 0.0208 0.7627 0.8083 0.7327 -0.3496 -0.5878 -0.4733 -0.2686 -0.2272 0.0000 258.3699 T0380.try3-opt1-scwrl.pdb.gz 145 0.5689 1.6910 1.5929 3.1464 3.1141 3.4197 3.5597 0.7405 -5.1714 0.3556 0.1658 -0.2368 0.3820 0.0414 0.0410 0.2846 0.3130 0.2570 -0.3601 -0.6118 -0.5044 -0.2790 -0.2372 0.0000 260.5025 T0380.try7-opt2.repack-nonPC.pdb.gz 145 0.5682 1.6462 1.6262 3.1276 3.0606 3.4231 3.5770 0.2582 -4.1098 0.2083 0.1791 -0.0959 0.1624 0.0207 0.0427 0.4584 0.3622 0.3721 0.0759 -0.5471 -0.4739 -0.2490 -0.2259 0.0000 260.7866 T0380.try4-opt1-scwrl.pdb.gz 145 0.5786 1.6790 1.5898 3.1581 3.1039 3.4169 3.5569 0.7472 -5.2129 0.3673 0.1597 -0.2412 0.4347 0.0276 0.0337 0.2974 0.3265 0.2691 -0.3588 -0.6044 -0.5023 -0.2776 -0.2336 0.0000 261.5569 T0380.try1-opt1.pdb.gz 145 0.5472 1.7103 1.6111 3.1311 3.0689 3.4088 3.5685 0.8825 -4.4028 0.3262 0.1838 -0.1871 0.1889 0.0414 0.0566 0.3528 0.4072 0.3460 -0.3529 -0.5843 -0.4656 -0.2613 -0.2153 0.0000 261.8276 T0380.try2-opt1-scwrl.pdb.gz 145 0.5795 1.6977 1.6000 3.1761 3.1351 3.4350 3.5691 0.7528 -5.1431 0.4337 0.1639 -0.2081 0.3746 0.0345 0.0406 0.2993 0.3430 0.2857 -0.3668 -0.6159 -0.5035 -0.2814 -0.2337 0.0000 264.3405 T0380.try7-opt2.gromacs0.pdb.gz 145 0.5739 1.6780 1.6294 3.0789 3.0177 3.4026 3.5596 0.2710 -2.6296 0.2924 0.2604 -0.0136 0.0456 0.0069 0.0386 0.7594 0.6341 0.6362 0.1033 -0.5685 -0.4485 -0.2424 -0.2186 0.0000 268.0276 T0380.try7-opt1.pdb.gz 145 0.5710 1.6882 1.6346 3.1151 3.0312 3.4010 3.5571 0.2556 -3.5498 0.2110 0.1782 -0.0448 0.3297 0.0345 0.0391 0.5905 0.4917 0.5067 0.1039 -0.5656 -0.4559 -0.2461 -0.2229 0.0000 268.3920 T0380.try1-opt1-scwrl.pdb.gz 145 0.5723 1.7103 1.6111 3.1912 3.1269 3.4357 3.5654 0.7618 -5.0132 0.3262 0.1838 -0.1871 0.3915 0.0414 0.0566 0.3528 0.4072 0.3460 -0.3517 -0.5634 -0.4656 -0.2613 -0.2153 0.0000 268.9088 T0380.try7-opt2.gromacs0.repack-nonPC.pdb.gz 145 0.5643 1.6780 1.6294 3.1526 3.0925 3.4479 3.5818 0.2625 -2.9570 0.2924 0.2604 -0.0136 0.0472 0.0069 0.0386 0.7594 0.6341 0.6362 0.1027 -0.5754 -0.4485 -0.2424 -0.2186 0.0000 271.7012 T0380.try7-opt1-scwrl.pdb.gz 145 0.5728 1.6882 1.6346 3.2281 3.2091 3.5378 3.5845 0.3171 -4.5932 0.2110 0.1782 -0.0448 0.6316 0.0345 0.0391 0.5905 0.4917 0.5067 0.0889 -0.5640 -0.4559 -0.2461 -0.2229 0.0000 284.6114 T0380.try6-opt2.pdb.gz 145 0.5625 1.7344 1.6831 3.0865 3.1139 3.5949 3.7243 1.6893 -4.2100 0.3011 0.1081 -0.0659 0.0665 0.0069 0.0257 0.4783 0.6542 0.4884 0.8250 -0.5263 -0.4114 -0.1810 -0.1403 0.0000 286.7535 T0380.try6-opt2.repack-nonPC.pdb.gz 145 0.5673 1.7344 1.6831 3.1474 3.1834 3.5944 3.7231 1.6892 -4.3572 0.3011 0.1081 -0.0659 0.0513 0.0069 0.0257 0.4783 0.6542 0.4884 0.8416 -0.5184 -0.4114 -0.1810 -0.1403 0.0000 289.8178 T0380.try6-opt2.gromacs0.pdb.gz 145 0.5638 1.7440 1.7312 3.1062 3.1484 3.6013 3.7290 1.6882 -3.3071 0.2018 0.2351 -0.0269 0.0134 0.0069 0.0273 0.7230 0.9068 0.7402 0.8262 -0.5428 -0.4255 -0.1841 -0.1425 0.0000 293.7980 T0380.try6-opt2.gromacs0.repack-nonPC.pdb.gz 145 0.5823 1.7440 1.7312 3.1583 3.1898 3.5918 3.7300 1.6771 -3.6828 0.2018 0.2351 -0.0269 0.0047 0.0069 0.0273 0.7230 0.9068 0.7402 0.8370 -0.5250 -0.4255 -0.1841 -0.1425 0.0000 294.6016 T0380.try6-opt1.pdb.gz 145 0.5790 1.7390 1.6982 3.1412 3.1477 3.6227 3.7454 1.7078 -3.8461 0.3429 0.1063 -0.0751 0.1386 0.0138 0.0262 0.4772 0.6538 0.4876 0.7991 -0.5212 -0.4041 -0.1820 -0.1408 0.0000 294.8365 T0380.try6-opt1-scwrl.pdb.gz 145 0.5830 1.7390 1.6982 3.1760 3.1960 3.6297 3.7434 1.7060 -4.9219 0.3429 0.1063 -0.0751 0.3724 0.0138 0.0262 0.4772 0.6538 0.4876 0.8177 -0.5140 -0.4041 -0.1820 -0.1408 0.0000 299.5021