# cost function cost = # ( 15 * wet6.5(6.5, /log(length)) + 5 * near_backbone(9.65) + 5 * way_back(8.9) + 20 * dry5(5) + 30 * dry6.5(6.5) + 23 * dry8(8) + 5 * dry12(12) + 5 * phobic_fit + 5 * sidechain + 7 * n_ca_c + 12 * bad_peptide + 5 * bystroff + 80 * 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 + 4 * maybe_metal + 0 * 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 T0348.try17-opt1.pdb.gz 68 0.5531 1.5836 1.5802 2.8693 2.8633 3.4592 3.7455 -0.7167 -5.3344 0.4905 0.1286 -0.2328 0.0522 0.0000 0.0145 0.2416 0.2008 0.2580 -0.3607 -0.5154 -0.4476 -0.1334 -0.0779 0.0000 -3.1139 0.0000 210.1454 T0348.try17-opt2.pdb.gz 68 0.5534 1.5777 1.5714 2.8652 2.8647 3.4568 3.7461 -0.7181 -5.3513 0.4577 0.1376 -0.2328 0.0337 0.0147 0.0265 0.2422 0.2013 0.2586 -0.3646 -0.5200 -0.4526 -0.1326 -0.0777 0.0000 -3.1135 0.0000 210.6783 T0348.try15-opt1.pdb.gz 68 0.5540 1.5776 1.5794 2.8697 2.8629 3.4610 3.7457 -0.7166 -5.3316 0.4907 0.1305 -0.1990 0.0519 0.0000 0.0187 0.2427 0.2019 0.2582 -0.3623 -0.5129 -0.4463 -0.1332 -0.0781 0.0000 -3.1097 0.0000 211.2079 T0348.try15-opt2.pdb.gz 68 0.5568 1.5799 1.5727 2.8779 2.8623 3.4572 3.7441 -0.7200 -5.1468 0.4871 0.1347 -0.2050 0.0291 0.0000 0.0255 0.3248 0.2859 0.3468 -0.3616 -0.5347 -0.4459 -0.1336 -0.0781 0.0000 -3.1044 0.0000 212.1244 T0348.try6-opt2.pdb.gz 68 0.5541 1.5805 1.5827 2.8783 2.8677 3.4563 3.7416 -0.7147 -5.5115 0.4850 0.1369 -0.2159 0.0542 0.0000 0.0341 0.2391 0.1869 0.2372 -0.3649 -0.5165 -0.4499 -0.1336 -0.0782 0.0000 -3.1106 0.0000 213.5682 T0348.try6-opt1.pdb.gz 68 0.5706 1.5734 1.5826 2.8853 2.8757 3.4822 3.7480 -0.7120 -5.5244 0.4615 0.1313 -0.2256 0.0766 0.0000 0.0296 0.2391 0.1869 0.2372 -0.3592 -0.5138 -0.4472 -0.1329 -0.0774 0.0000 -3.1055 0.0000 215.5758 T0348.try4-opt2.pdb.gz 68 0.5795 1.5813 1.5812 2.8897 2.8736 3.4797 3.7519 -0.7141 -5.5001 0.4492 0.1275 -0.2159 0.1065 0.0000 0.0239 0.2391 0.1869 0.2372 -0.3640 -0.5053 -0.4451 -0.1320 -0.0777 0.0000 -3.1168 0.0000 216.9995 T0348.try17-opt2.repack-nonPC.pdb.gz 68 0.5585 1.5777 1.5714 2.9623 2.9395 3.5214 3.7675 -0.6838 -5.3137 0.4577 0.1376 -0.2328 0.0315 0.0147 0.0265 0.2422 0.2013 0.2586 -0.3070 -0.4766 -0.4526 -0.1326 -0.0777 0.0000 -3.1135 0.0000 217.5090 T0348.try15-opt2.repack-nonPC.pdb.gz 68 0.5580 1.5799 1.5727 2.9625 2.9429 3.5220 3.7696 -0.6834 -5.1494 0.4871 0.1347 -0.2050 0.0275 0.0000 0.0255 0.3248 0.2859 0.3468 -0.3026 -0.4721 -0.4459 -0.1336 -0.0781 0.0000 -3.1044 0.0000 218.8208 T0348.try6-opt2.gromacs0.pdb.gz 68 0.5632 1.5863 1.5753 2.9167 2.8994 3.4906 3.7515 -0.7127 -4.7901 0.2373 0.2187 -0.2376 0.0201 0.0147 0.0341 0.4290 0.3771 0.4394 -0.3545 -0.4870 -0.4185 -0.1274 -0.0690 0.0000 -3.0498 0.0000 219.5162 T0348.try17-opt2.gromacs0.pdb.gz 68 0.5648 1.5925 1.5856 2.9266 2.8989 3.4883 3.7597 -0.7170 -4.6940 0.2446 0.2403 -0.2376 0.0119 0.0147 0.0320 0.4261 0.3754 0.4364 -0.3473 -0.4729 -0.4022 -0.1251 -0.0701 0.0000 -3.0384 0.0000 219.8236 T0348.try11-opt2.pdb.gz 68 0.5903 1.6890 1.6656 2.9513 3.0316 3.6180 3.8582 -0.4896 -6.1192 0.3721 0.1003 -0.2665 0.0225 0.0000 0.0144 0.3163 0.2658 0.3158 -0.6334 -0.4961 -0.4149 -0.1385 -0.1010 0.0000 -1.0449 0.0000 219.8535 T0348.try15-opt2.gromacs0.pdb.gz 68 0.5674 1.5880 1.5877 2.9252 2.8941 3.4888 3.7586 -0.7180 -4.6142 0.2374 0.2444 -0.2376 0.0105 0.0000 0.0333 0.4283 0.3730 0.4376 -0.3425 -0.4946 -0.4009 -0.1261 -0.0728 0.0000 -3.0088 0.0000 219.9500 T0348.try8-opt2.pdb.gz 68 0.5911 1.6791 1.6206 2.9530 2.9076 3.5417 3.7531 -0.5463 -5.6319 0.3766 0.0993 -0.2700 0.0348 0.0294 0.0210 0.2097 0.2824 0.2788 -0.2847 -0.4192 -0.3496 -0.0924 -0.0626 0.0000 -3.0700 0.0000 220.4451 T0348.try6-opt2.repack-nonPC.pdb.gz 68 0.5806 1.5805 1.5827 2.9920 2.9253 3.5114 3.7620 -0.6620 -5.3827 0.4850 0.1369 -0.2159 0.0491 0.0000 0.0341 0.2391 0.1869 0.2372 -0.3029 -0.4996 -0.4499 -0.1336 -0.0782 0.0000 -3.1106 0.0000 220.5398 T0348.try4-opt2.gromacs0.pdb.gz 68 0.5854 1.5893 1.5808 2.9470 2.9092 3.5075 3.7649 -0.7111 -4.7304 0.1891 0.2190 -0.2482 0.0322 0.0294 0.0298 0.4378 0.3888 0.4508 -0.3512 -0.4785 -0.4153 -0.1279 -0.0721 0.0000 -3.0126 0.0000 221.2955 T0348.try4-opt2.repack-nonPC.pdb.gz 68 0.5732 1.5813 1.5812 2.9803 2.9652 3.5150 3.7553 -0.6723 -5.2000 0.4492 0.1275 -0.2159 0.0770 0.0000 0.0239 0.2391 0.1869 0.2372 -0.3103 -0.4713 -0.4451 -0.1320 -0.0777 0.0000 -3.1168 0.0000 222.3419 T0348.try6-opt2.gromacs0.repack-nonPC.pdb.gz 68 0.5640 1.5863 1.5753 2.9952 2.9569 3.5189 3.7682 -0.6624 -4.7880 0.2373 0.2187 -0.2376 0.0085 0.0147 0.0341 0.4290 0.3771 0.4394 -0.3554 -0.4437 -0.4185 -0.1274 -0.0690 0.0000 -3.0498 0.0000 223.0951 T0348.try17-opt2.gromacs0.repack-nonPC.pdb.gz 68 0.5739 1.5925 1.5856 3.0043 2.9569 3.5164 3.7728 -0.6588 -4.8104 0.2446 0.2403 -0.2376 0.0056 0.0147 0.0320 0.4261 0.3754 0.4364 -0.3538 -0.4293 -0.4022 -0.1251 -0.0701 0.0000 -3.0384 0.0000 223.3253 T0348.try15-opt2.gromacs0.repack-nonPC.pdb.gz 68 0.5888 1.5880 1.5877 3.0159 2.9590 3.5257 3.7744 -0.6518 -4.5878 0.2374 0.2444 -0.2376 0.0101 0.0000 0.0333 0.4283 0.3730 0.4376 -0.3453 -0.4522 -0.4009 -0.1261 -0.0728 0.0000 -3.0088 0.0000 225.5730 T0348.try9-opt2.pdb.gz 68 0.6220 1.6527 1.6361 3.0314 2.9546 3.5278 3.7911 -0.0964 -5.8619 0.3493 0.0966 -0.1528 0.0345 0.0147 0.0201 0.2315 0.1961 0.2311 -0.4142 -0.4167 -0.3627 -0.0877 -0.0404 0.0000 -3.1023 0.0000 225.6134 T0348.try4-opt2.gromacs0.repack-nonPC.pdb.gz 68 0.5955 1.5893 1.5808 2.9637 2.9976 3.5146 3.7664 -0.6723 -4.4157 0.1891 0.2190 -0.2482 0.0211 0.0294 0.0298 0.4378 0.3888 0.4508 -0.3548 -0.4416 -0.4153 -0.1279 -0.0721 0.0000 -3.0126 0.0000 225.6293 T0348.try1-opt2.pdb.gz 68 0.5400 1.6421 1.5922 2.9231 2.9759 3.6137 3.8841 0.1594 -6.1825 0.3201 0.1370 -0.2346 0.0784 0.0147 0.0481 0.2905 0.1557 0.2349 -0.6426 -0.4991 -0.4556 -0.1339 -0.1014 0.0000 -2.0847 -1.6479 225.7627 T0348.try13-opt2.pdb.gz 68 0.6020 1.6159 1.6537 2.9315 3.0202 3.6521 3.9215 0.2169 -5.1338 0.4674 0.1115 -0.2760 0.0205 0.0000 0.0116 0.3987 0.4021 0.4779 -0.4466 -0.4233 -0.3867 -0.1295 -0.0841 0.0000 -3.0654 0.0000 225.7833 T0348.try8-opt2.repack-nonPC.pdb.gz 68 0.5979 1.6791 1.6206 2.9842 2.9764 3.6002 3.8071 -0.4902 -5.6248 0.3766 0.0993 -0.2700 0.0415 0.0294 0.0210 0.2097 0.2824 0.2788 -0.2729 -0.3882 -0.3496 -0.0924 -0.0626 0.0000 -3.0700 0.0000 225.9730 T0348.try11-opt2.gromacs0.pdb.gz 68 0.6020 1.6907 1.6756 2.9981 3.0592 3.6353 3.8669 -0.4890 -5.3768 0.1533 0.1887 -0.2884 0.0100 0.0000 0.0157 0.5504 0.4553 0.5208 -0.6313 -0.4909 -0.4089 -0.1356 -0.1014 0.0000 -0.9919 0.0000 226.3676 T0348.try11-opt2.repack-nonPC.pdb.gz 68 0.5922 1.6890 1.6656 3.0481 3.0810 3.6556 3.8899 -0.4460 -5.7238 0.3721 0.1003 -0.2665 0.0151 0.0000 0.0144 0.3163 0.2658 0.3158 -0.5767 -0.4559 -0.4149 -0.1385 -0.1010 0.0000 -1.0449 0.0000 226.6958 T0348.try1-opt2.repack-nonPC.pdb.gz 68 0.5413 1.6421 1.5922 3.0366 3.0227 3.6418 3.8960 0.1664 -6.1975 0.3201 0.1370 -0.2346 0.0550 0.0147 0.0481 0.2905 0.1557 0.2349 -0.6375 -0.4884 -0.4556 -0.1339 -0.1014 0.0000 -2.0847 -1.6479 228.3617 T0348.try8-opt2.gromacs0.pdb.gz 68 0.5901 1.6906 1.6348 3.0266 2.9290 3.5639 3.7604 -0.5413 -5.0909 0.2029 0.2162 -0.2522 0.0125 0.0294 0.0262 0.5359 0.4931 0.5244 -0.2685 -0.4279 -0.3365 -0.0847 -0.0533 0.0000 -2.9759 0.0000 228.9797 T0348.try1-opt2.gromacs0.pdb.gz 68 0.5536 1.6365 1.6027 2.9669 2.9939 3.6290 3.8909 0.1555 -5.1196 0.1815 0.2142 -0.2303 0.0192 0.0147 0.0370 0.5947 0.4575 0.5383 -0.6356 -0.4756 -0.4269 -0.1299 -0.0998 0.0000 -1.9735 -1.6388 229.2295 T0348.try11-opt1.pdb.gz 68 0.5928 1.6932 1.6753 2.9747 3.0966 3.6927 3.9109 -0.3019 -5.5992 0.3478 0.0937 -0.2428 0.0516 0.0147 0.0000 0.6118 0.5203 0.5780 -0.6083 -0.4239 -0.3780 -0.1284 -0.0971 0.0000 -1.0291 0.0000 230.8005 T0348.try11-opt2.gromacs0.repack-nonPC.pdb.gz 68 0.6029 1.6907 1.6756 3.0093 3.1012 3.6971 3.9127 -0.4379 -5.3412 0.1533 0.1887 -0.2884 0.0095 0.0000 0.0157 0.5504 0.4553 0.5208 -0.5455 -0.4566 -0.4089 -0.1356 -0.1014 0.0000 -0.9919 0.0000 230.9351 T0348.try13-opt2.repack-nonPC.pdb.gz 68 0.6101 1.6159 1.6537 2.9880 3.1336 3.6985 3.9404 0.2507 -5.3104 0.4674 0.1115 -0.2760 0.0262 0.0000 0.0116 0.3987 0.4021 0.4779 -0.4449 -0.4151 -0.3867 -0.1295 -0.0841 0.0000 -3.0654 0.0000 231.3997 T0348.try7-opt2.pdb.gz 68 0.6037 1.6911 1.6289 3.0409 2.9911 3.4297 3.7577 -0.0155 -4.6066 0.2331 0.0973 -0.0903 0.0245 0.0588 0.0317 0.4971 0.4822 0.5090 -0.1620 -0.4307 -0.3824 -0.1372 -0.0529 0.0000 -3.0510 0.0000 232.5471 T0348.try11-opt1-scwrl.pdb.gz 68 0.5959 1.6932 1.6753 3.0107 3.0957 3.6821 3.9047 -0.2713 -5.6075 0.3478 0.0937 -0.2428 0.0692 0.0147 0.0000 0.6118 0.5203 0.5780 -0.5983 -0.4109 -0.3780 -0.1284 -0.0971 0.0000 -1.0380 0.0000 232.9190 T0348.try8-opt2.gromacs0.repack-nonPC.pdb.gz 68 0.6022 1.6906 1.6348 3.0375 2.9895 3.6076 3.8156 -0.4754 -5.1212 0.2029 0.2162 -0.2522 0.0090 0.0294 0.0262 0.5359 0.4931 0.5244 -0.2135 -0.3764 -0.3365 -0.0847 -0.0533 0.0000 -2.9759 0.0000 233.1858 T0348.try9-opt2.repack-nonPC.pdb.gz 68 0.5972 1.6527 1.6361 3.1339 3.0380 3.5718 3.8211 -0.0494 -5.7665 0.3493 0.0966 -0.1528 0.0451 0.0147 0.0201 0.2315 0.1961 0.2311 -0.3565 -0.3821 -0.3627 -0.0877 -0.0404 0.0000 -3.1023 0.0000 233.2689 T0348.try1-opt1.pdb.gz 68 0.5711 1.6513 1.6171 2.9369 2.9894 3.6428 3.9072 0.1761 -6.0305 0.3262 0.1309 -0.2285 0.1171 0.0294 0.0394 0.4821 0.3267 0.4156 -0.6441 -0.4741 -0.4105 -0.1117 -0.0970 0.0000 -2.0613 -1.6506 233.3914 T0348.try13-opt2.gromacs0.pdb.gz 68 0.6066 1.6033 1.6536 2.9714 3.0607 3.6674 3.9260 0.2215 -4.4504 0.1610 0.2219 -0.2591 0.0080 0.0147 0.0239 0.4810 0.4912 0.5678 -0.4434 -0.4088 -0.3796 -0.1265 -0.0832 0.0000 -2.9444 0.0000 233.7865 T0348.try9-opt2.gromacs0.pdb.gz 68 0.6079 1.6541 1.6328 3.0738 2.9744 3.5364 3.7963 -0.0983 -4.8863 0.1689 0.2106 -0.1082 0.0139 0.0147 0.0174 0.7067 0.5978 0.6084 -0.3950 -0.4000 -0.3452 -0.0827 -0.0367 0.0000 -3.0483 0.0000 233.8727 T0348.try3-opt2.pdb.gz 68 0.5997 1.7719 1.7254 3.1135 2.9897 3.4501 3.8130 -0.4862 -5.5612 0.3278 0.1323 -0.2638 0.1376 0.0147 0.0510 0.1413 0.1770 0.1783 -0.0863 -0.4162 -0.3647 -0.1549 -0.1032 0.0000 -3.1232 0.0000 234.2590 T0348.try8-opt1.pdb.gz 68 0.5916 1.6661 1.6440 3.0123 2.9749 3.6100 3.8119 -0.4590 -5.1318 0.4336 0.0760 -0.2101 0.0838 0.0147 0.0032 0.5049 0.4751 0.5132 -0.2684 -0.3707 -0.3208 -0.0766 -0.0423 0.0000 -2.9897 0.0000 234.5458 T0348.try2-opt2.pdb.gz 68 0.5983 1.7737 1.7182 2.9355 2.9591 3.5431 3.7602 -0.6580 -5.4457 0.1989 0.1268 -0.2681 0.1392 0.0000 0.0277 0.2349 0.2495 0.2757 0.1330 -0.4793 -0.3735 -0.1198 -0.0527 0.0000 -3.1197 0.0000 234.9253 T0348.try12-opt2.pdb.gz 68 0.6087 1.6649 1.6618 3.0321 3.0182 3.5816 3.8616 -0.3909 -5.9205 0.3479 0.1116 -0.2306 0.0479 0.0147 0.0266 0.2446 0.1939 0.1819 0.1674 -0.3493 -0.3313 -0.0991 -0.0398 0.0000 -3.1009 0.0000 235.3974 T0348.try13-opt1.pdb.gz 68 0.6153 1.6339 1.6655 3.0012 3.0835 3.6641 3.9405 0.2135 -4.6704 0.4428 0.1068 -0.2644 0.0458 0.0147 0.0128 0.3968 0.4003 0.4757 -0.4419 -0.3833 -0.3537 -0.1255 -0.0806 0.0000 -3.0153 0.0000 235.5481 T0348.try3-opt2.repack-nonPC.pdb.gz 68 0.6421 1.7719 1.7254 3.1534 3.1468 3.4851 3.8188 -0.4817 -5.5058 0.3278 0.1323 -0.2638 0.0676 0.0147 0.0510 0.1413 0.1770 0.1783 -0.0732 -0.3946 -0.3647 -0.1549 -0.1032 0.0000 -3.1232 0.0000 236.1754 T0348.try4-opt1.pdb.gz 68 0.5788 1.5842 1.6037 2.9776 2.9563 3.5089 3.7767 -0.6546 -5.3058 0.4323 0.1109 -0.2174 0.2437 0.0147 0.0197 0.2409 0.1854 0.2339 -0.3500 -0.4443 -0.3963 -0.1129 -0.0694 0.0000 -3.0441 0.0000 236.2655 T0348.try9-opt1.pdb.gz 68 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