# 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 + 50 * 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 ) 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 T0383.try25-opt1.pdb 127 0.5311 1.6574 1.6510 3.0236 2.9625 3.4335 3.6647 2.8589 -4.0572 0.4388 0.1947 -0.1053 0.0970 0.0472 0.0274 0.5869 0.5872 0.5702 -0.0132 -0.5423 -0.4538 -0.2889 -0.2480 0.0000 148.2512 T0383.try26-opt1.pdb 127 0.5358 1.6786 1.6474 3.0415 2.9709 3.4498 3.6759 2.8122 -4.2098 0.4474 0.2010 -0.0875 0.0780 0.0394 0.0374 0.4792 0.4954 0.4802 -0.0085 -0.5431 -0.4535 -0.2852 -0.2461 0.0000 148.4352 T0383.try15-opt2.pdb.gz 127 0.5359 1.6535 1.6413 3.0540 2.9642 3.4504 3.6786 2.8322 -4.6746 0.3171 0.1590 -0.0599 0.2911 0.0315 0.0863 0.2664 0.2518 0.2631 -0.0086 -0.5502 -0.4710 -0.2904 -0.2478 0.0000 149.8328 T0383.try23-opt2.pdb.gz 127 0.5646 1.6491 1.6696 3.1202 3.0534 3.5540 3.7524 3.5030 -4.8460 0.4343 0.1252 -0.0628 0.1928 0.0866 0.0564 0.3266 0.3092 0.3030 -0.1904 -0.6242 -0.4933 -0.2677 -0.2406 0.0000 152.2135 T0383.try15-opt2.repack-nonPC.pdb.gz 127 0.5582 1.6535 1.6413 3.1875 3.0160 3.5000 3.7276 2.9484 -4.4024 0.3171 0.1590 -0.0599 0.1894 0.0315 0.0863 0.2664 0.2518 0.2631 0.0154 -0.5520 -0.4710 -0.2904 -0.2478 0.0000 153.9868 T0383.try25-opt1-scwrl.pdb 127 0.5625 1.6574 1.6510 3.1529 3.0352 3.4806 3.6787 2.9511 -4.5130 0.4388 0.1947 -0.1053 0.3506 0.0472 0.0274 0.5869 0.5872 0.5702 -0.0116 -0.5146 -0.4538 -0.2889 -0.2480 0.0000 156.0290 T0383.try26-opt1-scwrl.pdb 127 0.5696 1.6786 1.6474 3.1456 3.0416 3.5044 3.6982 2.8601 -4.5118 0.4474 0.2010 -0.0875 0.3053 0.0394 0.0374 0.4792 0.4954 0.4802 -0.0065 -0.5043 -0.4535 -0.2852 -0.2461 0.0000 156.1930 T0383.try23-opt2.repack-nonPC.pdb.gz 127 0.5694 1.6491 1.6696 3.1981 3.1290 3.6031 3.7671 3.5886 -4.4858 0.4343 0.1252 -0.0628 0.1092 0.0866 0.0564 0.3266 0.3092 0.3030 -0.1847 -0.6003 -0.4933 -0.2677 -0.2406 0.0000 156.2541 T0383.try1-opt2.pdb.gz 127 0.5371 1.6937 1.6413 3.0709 3.0369 3.6159 3.8022 4.2337 -4.6116 0.4333 0.1211 -0.1186 0.2427 0.1654 0.0406 0.5137 0.5364 0.5408 0.0297 -0.5231 -0.4529 -0.2658 -0.2488 0.0000 158.3532 T0383.try1-opt2.repack-nonPC.pdb.gz 127 0.5507 1.6937 1.6413 3.1603 3.0472 3.6446 3.8193 4.2574 -4.3037 0.4333 0.1211 -0.1186 0.1713 0.1654 0.0406 0.5137 0.5364 0.5408 0.0413 -0.5328 -0.4529 -0.2658 -0.2488 0.0000 160.8481 T0383.try15-opt1.pdb.gz 127 0.5497 1.6759 1.6618 3.0949 3.0129 3.4685 3.6868 2.8405 -4.0272 0.3811 0.1423 -0.0706 0.3071 0.0866 0.0693 0.6087 0.6777 0.6423 0.0115 -0.5414 -0.4458 -0.2695 -0.2285 0.0000 160.8582 T0383.try4-opt2.pdb.gz 127 0.5175 1.6825 1.6206 3.1363 3.0647 3.6719 3.8577 4.8183 -4.6181 0.3552 0.1406 -0.1638 0.2246 0.1339 0.0770 0.2766 0.3139 0.3269 0.3588 -0.6737 -0.4975 -0.2790 -0.2543 0.0000 162.2060 T0383.try15-opt2.gromacs0.pdb.gz 127 0.5345 1.6629 1.6535 3.0882 2.9908 3.4586 3.6780 2.8386 -2.8073 0.3899 0.2583 -0.0593 0.0521 0.0157 0.0561 1.0894 1.1634 1.1005 -0.0086 -0.5296 -0.4442 -0.2768 -0.2383 0.0000 162.6285 T0383.try23-opt1.pdb.gz 127 0.5711 1.6566 1.6728 3.1631 3.0884 3.5874 3.7717 3.4852 -4.2818 0.4254 0.1238 -0.0115 0.3044 0.0472 0.0508 0.5140 0.4966 0.4839 -0.1088 -0.5766 -0.4695 -0.2576 -0.2305 0.0000 163.0825 T0383.try21-opt2.pdb.gz 127 0.5716 1.6917 1.6618 3.0891 3.0570 3.5825 3.7713 3.7566 -3.7728 0.5422 0.1170 -0.1805 0.1871 0.0315 0.0160 0.7862 0.8142 0.8260 0.0896 -0.5305 -0.4177 -0.2588 -0.2242 0.0000 165.2048 T0383.try23-opt2.gromacs0.pdb.gz 127 0.5705 1.6633 1.6631 3.1692 3.0668 3.5593 3.7514 3.5005 -2.9793 0.2630 0.2326 0.0417 0.0560 0.0157 0.0354 1.1002 1.0645 1.0473 -0.1591 -0.6030 -0.4752 -0.2596 -0.2357 0.0000 165.6024 T0383.try4-opt2.repack-nonPC.pdb.gz 127 0.5355 1.6825 1.6206 3.2167 3.1418 3.7168 3.8722 4.7990 -4.3426 0.3552 0.1406 -0.1638 0.1649 0.1339 0.0770 0.2766 0.3139 0.3269 0.3500 -0.5890 -0.4975 -0.2790 -0.2543 0.0000 166.4482 T0383.try23-opt1-scwrl.pdb.gz 127 0.5763 1.6566 1.6728 3.2484 3.1341 3.5959 3.7707 3.4955 -4.4743 0.4254 0.1238 -0.0115 0.4134 0.0472 0.0508 0.5140 0.4966 0.4839 -0.1152 -0.5719 -0.4695 -0.2576 -0.2305 0.0000 166.6755 T0383.try1-opt2.gromacs0.pdb.gz 127 0.5473 1.7188 1.6419 3.1066 3.0651 3.6241 3.8044 4.2366 -3.3641 0.2726 0.2345 -0.0570 0.0614 0.0709 0.0373 0.8623 0.8660 0.8764 0.0317 -0.5226 -0.4369 -0.2559 -0.2355 0.0000 166.8086 T0383.try23-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5721 1.6633 1.6631 3.2161 3.1030 3.5763 3.7653 3.5745 -3.0537 0.2630 0.2326 0.0417 0.0480 0.0157 0.0354 1.1002 1.0645 1.0473 -0.1687 -0.5909 -0.4752 -0.2596 -0.2357 0.0000 166.9624 T0383.try15-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5301 1.6629 1.6535 3.1990 3.0398 3.5036 3.7153 2.9034 -2.5238 0.3899 0.2583 -0.0593 0.0354 0.0157 0.0561 1.0894 1.1634 1.1005 0.0025 -0.5192 -0.4442 -0.2768 -0.2383 0.0000 167.4448 T0383.try6-opt2.pdb.gz 127 0.5296 1.6982 1.6388 3.1859 3.2127 3.7573 3.9227 4.4676 -4.6815 0.5194 0.1160 -0.1024 0.1138 0.0315 0.0351 0.5506 0.5592 0.5642 0.2746 -0.5136 -0.4193 -0.2579 -0.2372 0.0000 168.2241 T0383.try1-opt1-scwrl.pdb.gz 127 0.5476 1.7037 1.6529 3.1364 3.0956 3.6815 3.8312 4.2466 -4.4696 0.4007 0.1054 -0.0839 0.4232 0.2126 0.0346 0.5839 0.6074 0.6139 0.0498 -0.5219 -0.4318 -0.2534 -0.2355 0.0000 168.6880 T0383.try21-opt2.gromacs0.pdb.gz 127 0.5765 1.6951 1.6713 3.1287 3.0761 3.5903 3.7747 3.7538 -3.0857 0.2567 0.2255 -0.1376 0.0381 0.0079 0.0258 0.9503 0.9779 0.9961 0.0884 -0.5288 -0.4059 -0.2526 -0.2207 0.0000 168.9824 T0383.try15-opt1-scwrl.pdb.gz 127 0.5507 1.6759 1.6618 3.2076 3.0438 3.4938 3.7069 2.8812 -4.4716 0.3811 0.1423 -0.0706 0.6833 0.0866 0.0693 0.6087 0.6777 0.6423 0.0130 -0.5455 -0.4458 -0.2695 -0.2285 0.0000 169.0395 T0383.try21-opt2.repack-nonPC.pdb.gz 127 0.5823 1.6917 1.6618 3.1964 3.1311 3.6394 3.8036 3.7767 -3.5159 0.5422 0.1170 -0.1805 0.1090 0.0315 0.0160 0.7862 0.8142 0.8260 0.1110 -0.5125 -0.4177 -0.2588 -0.2242 0.0000 169.5387 T0383.try1-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5455 1.7188 1.6419 3.1585 3.0886 3.6517 3.8117 4.2946 -3.1903 0.2726 0.2345 -0.0570 0.0603 0.0709 0.0373 0.8623 0.8660 0.8764 0.0426 -0.5181 -0.4369 -0.2559 -0.2355 0.0000 169.5752 T0383.try2-opt2.pdb.gz 127 0.5649 1.7400 1.7068 3.0609 2.9786 3.6286 3.8532 4.6210 -3.9285 0.4987 0.1173 -0.0420 0.4246 0.2520 0.0399 0.5552 0.5709 0.5797 0.2427 -0.5352 -0.4277 -0.2626 -0.2461 0.0000 170.0776 T0383.try4-opt2.gromacs0.pdb.gz 127 0.5275 1.7107 1.6658 3.1846 3.0782 3.6732 3.8550 4.8138 -3.3112 0.3439 0.2530 -0.1014 0.0379 0.0394 0.0610 0.7267 0.7846 0.7773 0.3429 -0.6534 -0.4742 -0.2706 -0.2543 0.0000 170.2477 T0383.try1-opt1.pdb.gz 127 0.5500 1.7037 1.6529 3.1402 3.0949 3.6824 3.8362 4.2567 -4.1895 0.4007 0.1054 -0.0839 0.4516 0.2126 0.0346 0.5839 0.6074 0.6139 0.0539 -0.5253 -0.4318 -0.2534 -0.2355 0.0000 170.8177 T0383.try6-opt2.repack-nonPC.pdb.gz 127 0.5152 1.6982 1.6388 3.2535 3.2595 3.8206 3.9402 4.5357 -4.6541 0.5194 0.1160 -0.1024 0.1019 0.0315 0.0351 0.5506 0.5592 0.5642 0.2842 -0.4791 -0.4193 -0.2579 -0.2372 0.0000 171.3032 T0383.try21-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5867 1.6951 1.6713 3.1630 3.1457 3.6336 3.7944 3.7268 -3.0966 0.2567 0.2255 -0.1376 0.0368 0.0079 0.0258 0.9503 0.9779 0.9961 0.0926 -0.4887 -0.4059 -0.2526 -0.2207 0.0000 171.8976 T0383.try24-opt1.pdb 127 0.5348 1.7180 1.6923 3.2146 3.2174 3.8367 3.9843 3.9953 -4.2870 0.3376 0.1092 -0.1039 0.1543 0.0394 0.0322 0.7061 0.6832 0.7058 0.0604 -0.5812 -0.4439 -0.2428 -0.2198 0.0000 172.0333 T0383.try4-opt1.pdb.gz 127 0.5247 1.6781 1.6318 3.2138 3.1484 3.7263 3.8745 4.8075 -4.1461 0.3626 0.1351 -0.1294 0.2608 0.1575 0.0693 0.4902 0.5425 0.5337 0.3263 -0.6088 -0.4783 -0.2635 -0.2438 0.0000 172.2709 T0383.try2-opt2.repack-nonPC.pdb.gz 127 0.5623 1.7400 1.7068 3.1546 3.0477 3.6636 3.8514 4.6531 -3.7283 0.4987 0.1173 -0.0420 0.3617 0.2520 0.0399 0.5552 0.5709 0.5797 0.2291 -0.5521 -0.4277 -0.2626 -0.2461 0.0000 172.9299 T0383.try4-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5475 1.7107 1.6658 3.2507 3.1471 3.7166 3.8902 4.8511 -3.3672 0.3439 0.2530 -0.1014 0.0270 0.0394 0.0610 0.7267 0.7846 0.7773 0.3320 -0.5719 -0.4742 -0.2706 -0.2543 0.0000 173.6197 T0383.try4-opt1-scwrl.pdb.gz 127 0.5542 1.6781 1.6318 3.2355 3.2017 3.7540 3.8938 4.8238 -4.4181 0.3626 0.1351 -0.1294 0.2915 0.1575 0.0693 0.4902 0.5425 0.5337 0.3252 -0.5975 -0.4783 -0.2635 -0.2438 0.0000 173.9482 T0383.try21-opt1.pdb.gz 127 0.5839 1.6899 1.6632 3.1797 3.0579 3.5980 3.7966 3.9053 -3.6136 0.6064 0.1039 -0.1065 0.3774 0.1181 0.0130 0.7761 0.7806 0.7923 0.0923 -0.5148 -0.3904 -0.2504 -0.2152 0.0000 174.1450 T0383.try24-opt1-scwrl.pdb 127 0.5385 1.7180 1.6923 3.2681 3.2406 3.8431 3.9828 4.0005 -4.5667 0.3376 0.1092 -0.1039 0.2673 0.0394 0.0322 0.7061 0.6832 0.7058 0.0701 -0.5707 -0.4439 -0.2428 -0.2198 0.0000 174.4646 T0383.try21-opt1-scwrl.pdb.gz 127 0.5910 1.6899 1.6632 3.1771 3.0907 3.6139 3.8070 3.8735 -3.8705 0.6064 0.1039 -0.1065 0.4374 0.1181 0.0130 0.7761 0.7806 0.7923 0.1081 -0.5016 -0.3904 -0.2504 -0.2152 0.0000 175.2351 T0383.try6-opt1.pdb.gz 127 0.5516 1.7120 1.6541 3.2472 3.2867 3.8151 3.9504 4.5385 -4.5379 0.5126 0.1111 -0.1042 0.1734 0.0472 0.0341 0.5473 0.5777 0.5874 0.2850 -0.4837 -0.4045 -0.2407 -0.2248 0.0000 176.6279 T0383.try6-opt1-scwrl.pdb.gz 127 0.5451 1.7120 1.6541 3.2472 3.3143 3.8283 3.9507 4.5371 -4.7952 0.5126 0.1111 -0.1042 0.2094 0.0472 0.0341 0.5473 0.5777 0.5874 0.2863 -0.4646 -0.4045 -0.2407 -0.2248 0.0000 176.8225 T0383.try6-opt2.gromacs0.pdb.gz 127 0.5305 1.7371 1.6443 3.2235 3.2393 3.7677 3.9301 4.4695 -3.3786 0.3036 0.2235 -0.0954 0.0240 0.0157 0.0224 0.9255 0.9693 0.9562 0.2815 -0.4963 -0.3929 -0.2503 -0.2193 0.0000 178.7791 T0383.try2-opt1.pdb.gz 127 0.5712 1.7418 1.7035 3.1323 3.0304 3.6718 3.8732 4.6660 -3.7126 0.4694 0.1131 -0.0282 0.5100 0.2520 0.0445 0.6598 0.7078 0.7018 0.2421 -0.5017 -0.4041 -0.2525 -0.2233 0.0000 179.9243 T0383.try6-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5261 1.7371 1.6443 3.2655 3.2869 3.8323 3.9485 4.5317 -3.6101 0.3036 0.2235 -0.0954 0.0236 0.0157 0.0224 0.9255 0.9693 0.9562 0.2779 -0.4727 -0.3929 -0.2503 -0.2193 0.0000 180.3986 T0383.try2-opt1-scwrl.pdb.gz 127 0.5720 1.7418 1.7035 3.1663 3.0385 3.6759 3.8813 4.6657 -3.7825 0.4694 0.1131 -0.0282 0.5605 0.2520 0.0445 0.6598 0.7078 0.7018 0.2369 -0.5214 -0.4041 -0.2525 -0.2233 0.0000 181.2208 T0383.try2-opt2.gromacs0.pdb.gz 127 0.5720 1.7409 1.7154 3.1043 3.0086 3.6481 3.8622 4.6278 -1.9378 0.3611 0.2799 -0.0088 0.1012 0.1890 0.0758 0.9720 1.0090 1.0036 0.2294 -0.5316 -0.4143 -0.2590 -0.2419 0.0000 181.2643 T0383.try2-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5616 1.7409 1.7154 3.1543 3.0490 3.6810 3.8775 4.6716 -2.3132 0.3611 0.2799 -0.0088 0.1013 0.1890 0.0758 0.9720 1.0090 1.0036 0.2282 -0.5000 -0.4143 -0.2590 -0.2419 0.0000 181.5957 T0383.try10-opt2.pdb.gz 127 0.5474 1.7444 1.7716 3.2920 3.2382 3.8552 4.0560 4.8394 -4.9290 0.4518 0.1573 -0.1605 0.2983 0.1024 0.0617 0.3028 0.2895 0.2856 3.4507 -0.4588 -0.2889 -0.0814 -0.0936 0.0000 233.0125 T0383.try10-opt2.repack-nonPC.pdb.gz 127 0.5341 1.7444 1.7716 3.3902 3.3335 3.8987 4.0503 4.8971 -4.7979 0.4518 0.1573 -0.1605 0.1841 0.1024 0.0617 0.3028 0.2895 0.2856 3.4719 -0.3951 -0.2889 -0.0814 -0.0936 0.0000 235.8300 T0383.try10-opt2.gromacs0.pdb.gz 127 0.5498 1.7578 1.7492 3.3239 3.2642 3.8587 4.0588 4.8386 -3.1321 0.3045 0.2607 -0.1326 0.0674 0.0315 0.0388 1.1427 1.1663 1.1589 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