# cost function cost = # ( 15 * wet6.5(6.5, /log(length)) + 5 * near_backbone(9.65) + 5 * way_back(8.9) + 20 * dry5(5) + 25 * dry6.5(6.5) + 20 * dry8(8) + 5 * dry12(12) + 2 * phobic_fit + 7 * sidechain + 5 * n_ca_c + 10 * bad_peptide + 5 * bystroff + 80 * soft_clashes + 2 * backbone_clashes + 250 * break + 2 * pred_alpha2k + 3 * pred_alpha04 + 4 * 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 T0333.try6-opt2.pdb.gz 376 0.5548 1.7420 1.7889 3.1818 3.1985 3.4149 3.5270 0.4859 -4.5195 0.6947 0.2013 -0.0516 0.0589 0.0505 0.0534 0.5106 0.5025 0.5700 -0.4928 -0.3537 -0.1052 -0.0937 0.0000 232.3956 T0333.try5-opt2.pdb.gz 376 0.5682 1.7957 1.8094 3.1936 3.3283 3.5659 3.6746 1.7985 -4.8705 0.3412 0.1780 -0.0544 0.0575 0.0319 0.0318 0.4593 0.5091 0.4802 -0.5038 -0.3788 -0.0899 -0.0838 0.0000 233.8264 T0333.try6-opt2.repack-nonPC.pdb.gz 376 0.5548 1.7420 1.7889 3.1852 3.2164 3.4343 3.5354 0.5034 -4.4784 0.6947 0.2013 -0.0516 0.0695 0.0505 0.0534 0.5106 0.5025 0.5700 -0.4668 -0.3537 -0.1052 -0.0937 0.0000 234.6373 T0333.try5-opt2.repack-nonPC.pdb.gz 376 0.5693 1.7957 1.8094 3.2001 3.3461 3.5826 3.6780 1.7852 -4.7521 0.3412 0.1780 -0.0544 0.0445 0.0319 0.0318 0.4593 0.5091 0.4802 -0.4773 -0.3788 -0.0899 -0.0838 0.0000 234.6688 T0333.try6-opt1.pdb.gz 376 0.5574 1.7491 1.7914 3.1961 3.2121 3.4255 3.5295 0.4921 -4.2324 0.6877 0.2155 -0.0566 0.0797 0.0505 0.0502 0.6777 0.6814 0.7408 -0.4915 -0.3509 -0.1047 -0.0924 0.0000 238.0631 T0333.try5-opt1.pdb.gz 376 0.5686 1.7951 1.8153 3.2272 3.3497 3.5774 3.6821 1.8065 -4.7105 0.3490 0.1966 -0.0357 0.0711 0.0372 0.0305 0.4953 0.5506 0.5167 -0.4947 -0.3746 -0.0880 -0.0822 0.0000 238.2557 T0333.try5-opt2.gromacs0.pdb.gz 376 0.5674 1.8020 1.8198 3.2127 3.3417 3.5724 3.6757 1.7990 -3.8616 0.2461 0.2535 -0.0491 0.0287 0.0160 0.0355 0.9865 1.0920 1.0429 -0.5043 -0.3690 -0.0856 -0.0802 0.0000 246.4363 T0333.try5-opt2.gromacs0.repack-nonPC.pdb.gz 376 0.5705 1.8020 1.8198 3.2210 3.3567 3.5862 3.6774 1.7910 -3.8874 0.2461 0.2535 -0.0491 0.0293 0.0160 0.0355 0.9865 1.0920 1.0429 -0.4610 -0.3690 -0.0856 -0.0802 0.0000 247.3776 T0333.try6-opt2.gromacs0.pdb.gz 376 0.5529 1.7449 1.7890 3.2015 3.2173 3.4249 3.5312 0.4848 -3.0734 0.5785 0.2823 -0.0652 0.0247 0.0426 0.0591 1.1227 1.0811 1.1180 -0.4840 -0.3397 -0.1011 -0.0904 0.0000 248.3118 T0333.try6-opt2.gromacs0.repack-nonPC.pdb.gz 376 0.5547 1.7449 1.7890 3.1950 3.2320 3.4431 3.5378 0.5015 -3.2237 0.5785 0.2823 -0.0652 0.0376 0.0426 0.0591 1.1227 1.0811 1.1180 -0.4625 -0.3397 -0.1011 -0.0904 0.0000 249.0948 T0333.try2-opt2.repack-nonPC.pdb.gz 376 0.5700 1.7915 1.8108 3.2372 3.3495 3.5992 3.6995 1.8785 -4.7265 0.5224 0.0984 -0.0794 0.1977 0.0691 0.0381 0.4932 0.5520 0.5161 -0.4602 -0.3809 -0.0905 -0.0837 0.0000 250.5616 T0333.try2-opt2.gromacs0.pdb.gz 376 0.5690 1.7924 1.8224 3.2415 3.3691 3.5935 3.6994 1.8714 -3.8472 0.3064 0.2357 -0.0548 0.0615 0.0266 0.0444 0.9790 1.0884 1.0468 -0.4904 -0.3728 -0.0870 -0.0806 0.0000 253.3583 T0333.try4-opt2.pdb.gz 376 0.5517 1.7503 1.7712 3.1829 3.2198 3.4310 3.5307 0.5522 -4.6830 0.6128 0.1485 -0.1088 0.1773 0.1117 0.1175 0.3087 0.2891 0.3282 -0.4876 -0.3669 -0.1099 -0.0970 0.0000 253.9177 T0333.try4-opt2.repack-nonPC.pdb.gz 376 0.5509 1.7503 1.7712 3.1845 3.2182 3.4417 3.5323 0.5607 -4.6495 0.6128 0.1485 -0.1088 0.1723 0.1117 0.1175 0.3087 0.2891 0.3282 -0.4915 -0.3669 -0.1099 -0.0970 0.0000 253.9510 T0333.try2-opt2.pdb.gz 376 0.5688 1.7915 1.8108 3.2255 3.3482 3.5969 3.6968 1.8692 -4.8275 0.5224 0.0984 -0.0794 0.2628 0.0691 0.0381 0.4932 0.5520 0.5161 -0.4896 -0.3809 -0.0905 -0.0837 0.0000 254.5558 T0333.try5-opt1-scwrl.pdb.gz 376 0.5757 1.7951 1.8153 3.2363 3.3600 3.5930 3.6923 1.8253 -5.2331 0.3490 0.1966 -0.0357 0.3073 0.0372 0.0305 0.4953 0.5506 0.5167 -0.4638 -0.3746 -0.0880 -0.0822 0.0000 254.5963 T0333.try4-opt2.gromacs0.pdb.gz 376 0.5533 1.7411 1.7718 3.2113 3.2269 3.4364 3.5320 0.5517 -3.4089 0.7151 0.2756 -0.0472 0.0652 0.0931 0.1027 1.0134 0.9844 1.0436 -0.4957 -0.3513 -0.1046 -0.0947 0.0000 260.0347 T0333.try4-opt2.gromacs0.repack-nonPC.pdb.gz 376 0.5549 1.7411 1.7718 3.2186 3.2344 3.4492 3.5324 0.5671 -3.4770 0.7151 0.2756 -0.0472 0.0719 0.0931 0.1027 1.0134 0.9844 1.0436 -0.4823 -0.3513 -0.1046 -0.0947 0.0000 260.8019 T0333.try4-opt1.pdb.gz 376 0.5550 1.7500 1.7784 3.1974 3.2311 3.4423 3.5341 0.5426 -4.4397 0.6489 0.1516 -0.0942 0.2136 0.1090 0.1248 0.3861 0.3652 0.4328 -0.4837 -0.3652 -0.1096 -0.0967 0.0000 262.3855 T0333.try6-opt1-scwrl.pdb.gz 376 0.5630 1.7491 1.7914 3.2352 3.2411 3.4525 3.5351 0.4934 -5.0880 0.6877 0.2155 -0.0566 0.4634 0.0505 0.0502 0.6777 0.6814 0.7408 -0.4321 -0.3509 -0.1047 -0.0924 0.0000 265.2261 T0333.try2-opt1.pdb.gz 376 0.5766 1.7719 1.8195 3.2414 3.3963 3.6074 3.7078 1.8720 -4.6607 0.6044 0.0952 0.0033 0.4312 0.0691 0.0333 0.6887 0.8032 0.7503 -0.4796 -0.3868 -0.0909 -0.0822 0.0000 272.8569 T0333.try3-opt2.repack-nonPC.pdb.gz 376 0.5500 1.7443 1.7652 3.2090 3.2457 3.4444 3.5364 0.5603 -4.7382 0.4658 0.1743 -0.0438 0.2945 0.0851 0.1725 0.3454 0.3294 0.3717 -0.4941 -0.3696 -0.1093 -0.0965 0.0000 278.2308 T0333.try3-opt2.gromacs0.repack-nonPC.pdb.gz 376 0.5537 1.7514 1.7762 3.2131 3.2603 3.4601 3.5313 0.5801 -3.2016 0.8752 0.3264 0.0134 0.1113 0.0904 0.1451 0.9899 0.9513 1.0061 -0.4633 -0.3459 -0.1003 -0.0909 0.0000 279.3544 T0333.try3-opt2.gromacs0.pdb.gz 376 0.5543 1.7514 1.7762 3.2126 3.2340 3.4564 3.5326 0.5588 -3.1531 0.8752 0.3264 0.0134 0.1386 0.0904 0.1451 0.9899 0.9513 1.0061 -0.4709 -0.3459 -0.1003 -0.0909 0.0000 281.0758 T0333.try2-opt1-scwrl.pdb.gz 376 0.5758 1.7719 1.8195 3.2736 3.4262 3.6188 3.7045 1.8821 -4.8390 0.6044 0.0952 0.0033 0.5375 0.0691 0.0333 0.6887 0.8032 0.7503 -0.4842 -0.3868 -0.0909 -0.0822 0.0000 281.7045 T0333.try1-opt2.gromacs0.pdb.gz 376 0.5577 1.7653 1.7949 3.2520 3.2430 3.4346 3.5512 0.6189 -2.8865 1.2565 0.3213 -0.0145 0.1008 0.0745 0.1570 0.9800 0.9542 1.0373 -0.4699 -0.3635 -0.0991 -0.0885 0.0000 285.8382 T0333.try4-opt1-scwrl.pdb.gz 376 0.5595 1.7500 1.7784 3.2398 3.2461 3.4682 3.5330 0.5189 -5.2373 0.6489 0.1516 -0.0942 0.5656 0.1090 0.1248 0.3861 0.3652 0.4328 -0.4541 -0.3652 -0.1096 -0.0967 0.0000 286.8639 T0333.try3-opt2.pdb.gz 376 0.5530 1.7443 1.7652 3.2169 3.2393 3.4530 3.5350 0.5597 -5.0610 0.4658 0.1743 -0.0438 0.4380 0.0851 0.1725 0.3454 0.3294 0.3717 -0.4743 -0.3696 -0.1093 -0.0965 0.0000 287.7586 T0333.try1-opt2.repack-nonPC.pdb.gz 376 0.5541 1.7504 1.8058 3.2371 3.2695 3.4478 3.5498 0.6115 -4.6999 0.4185 0.1992 -0.1003 0.2511 0.0878 0.2336 0.3159 0.2665 0.3143 -0.4728 -0.3808 -0.1042 -0.0935 0.0000 291.7954 T0333.try1-opt2.pdb.gz 376 0.5594 1.7504 1.8058 3.2261 3.2431 3.4305 3.5498 0.6171 -5.0873 0.4185 0.1992 -0.1003 0.3640 0.0878 0.2336 0.3159 0.2665 0.3143 -0.4759 -0.3808 -0.1042 -0.0935 0.0000 296.9609 T0333.try3-opt1.pdb.gz 376 0.5679 1.7663 1.8112 3.3002 3.3261 3.5188 3.5767 0.7199 -4.8034 0.3783 0.1797 0.0143 0.5313 0.0771 0.2106 0.6168 0.6214 0.6702 -0.4446 -0.3586 -0.1057 -0.0921 0.0000 316.1790 T0333.try3-opt1-scwrl.pdb.gz 376 0.5703 1.7663 1.8112 3.3129 3.3449 3.5438 3.5824 0.7107 -5.0655 0.3783 0.1797 0.0143 0.5868 0.0771 0.2106 0.6168 0.6214 0.6702 -0.4477 -0.3586 -0.1057 -0.0921 0.0000 320.0409 T0333.try1-opt1.pdb.gz 376 0.5673 1.7481 1.8010 3.3013 3.2982 3.4721 3.5599 0.6757 -4.8881 0.3943 0.1974 -0.0573 0.4666 0.0824 0.2902 0.6220 0.5442 0.6215 -0.4727 -0.3845 -0.1015 -0.0908 0.0000 327.8260 T0333.try1-opt1-scwrl.pdb.gz 376 0.5699 1.7481 1.8010 3.3432 3.3367 3.4970 3.5575 0.6727 -5.0880 0.3943 0.1974 -0.0573 0.5643 0.0824 0.2902 0.6220 0.5442 0.6215 -0.4633 -0.3845 -0.1015 -0.0908 0.0000 336.6099