# 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 + 10 * 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.try20-opt1.pdb 68 0.5766 1.6839 1.6578 2.9016 2.9559 3.5078 3.7548 -0.6342 -6.1945 0.2541 0.1518 -0.2437 0.0101 0.0000 0.0348 0.2682 0.1953 0.2496 -0.6197 -0.4763 -0.4356 -0.1322 -0.1024 0.0000 -3.0339 0.0000 207.7964 T0348.try18-opt2.pdb.gz 68 0.5858 1.6825 1.6574 2.9031 2.9604 3.5178 3.7567 -0.6306 -6.1613 0.2384 0.1597 -0.2437 0.0102 0.0000 0.0428 0.2723 0.1994 0.2537 -0.6188 -0.4739 -0.4329 -0.1326 -0.1027 0.0000 -3.0313 0.0000 210.0922 T0348.try19-opt1.pdb.gz 68 0.5533 1.5811 1.5803 2.8669 2.8617 3.4581 3.7464 -0.7173 -5.3748 0.4602 0.1278 -0.2328 0.0526 0.0000 0.0144 0.2417 0.2008 0.2581 -0.3583 -0.5144 -0.4466 -0.1320 -0.0773 0.0000 -3.1120 0.0000 211.1618 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 211.6170 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 212.0515 T0348.try19-opt2.pdb.gz 68 0.5524 1.5837 1.5726 2.8663 2.8562 3.4492 3.7447 -0.7091 -5.3567 0.4310 0.1367 -0.2328 0.0383 0.0000 0.0269 0.2416 0.2008 0.2580 -0.3542 -0.5125 -0.4452 -0.1313 -0.0773 0.0000 -3.1119 0.0000 212.1257 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 212.6799 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 213.5858 T0348.try18-opt1.pdb.gz 68 0.5871 1.6860 1.6619 2.9366 2.9819 3.5538 3.7964 -0.6001 -5.9674 0.2334 0.1497 -0.2359 0.0319 0.0000 0.0345 0.2691 0.1946 0.2491 -0.5863 -0.4389 -0.4184 -0.1267 -0.1001 0.0000 -3.0194 0.0000 214.7839 T0348.try18-opt2.gromacs0.pdb.gz 68 0.5738 1.6904 1.6588 2.9402 2.9760 3.5309 3.7578 -0.6344 -5.0349 0.1561 0.2262 -0.2421 0.0057 0.0147 0.0236 0.4711 0.3985 0.4631 -0.6252 -0.4570 -0.4143 -0.1241 -0.1003 0.0000 -3.0253 0.0000 215.0078 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 215.0232 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 216.9602 T0348.try18-opt2.repack-nonPC.pdb.gz 68 0.5966 1.6825 1.6574 3.0140 2.9992 3.5491 3.7828 -0.5599 -5.8374 0.2384 0.1597 -0.2437 0.0290 0.0000 0.0428 0.2723 0.1994 0.2537 -0.6137 -0.4768 -0.4329 -0.1326 -0.1027 0.0000 -3.0313 0.0000 217.9965 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 218.3470 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 218.8822 T0348.try18-opt2.gromacs0.repack-nonPC.pdb.gz 68 0.5917 1.6904 1.6588 3.0133 3.0046 3.5555 3.7819 -0.5534 -5.0328 0.1561 0.2262 -0.2421 0.0157 0.0147 0.0236 0.4711 0.3985 0.4631 -0.6170 -0.4420 -0.4143 -0.1241 -0.1003 0.0000 -3.0253 0.0000 219.6590 T0348.try19-opt2.repack-nonPC.pdb.gz 68 0.5574 1.5837 1.5726 2.9679 2.9389 3.5235 3.7669 -0.6857 -5.3299 0.4310 0.1367 -0.2328 0.0399 0.0000 0.0269 0.2416 0.2008 0.2580 -0.2977 -0.4723 -0.4452 -0.1313 -0.0773 0.0000 -3.1119 0.0000 219.6728 T0348.try20-opt1-scwrl.pdb 68 0.5815 1.6839 1.6578 2.9730 3.0261 3.5467 3.7975 -0.5911 -6.2997 0.2541 0.1518 -0.2437 0.0953 0.0000 0.0348 0.2682 0.1953 0.2496 -0.6131 -0.4572 -0.4356 -0.1322 -0.1024 0.0000 -2.8239 0.0000 220.0180 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 220.2281 T0348.try19-opt2.gromacs0.pdb.gz 68 0.5640 1.5927 1.5628 2.9317 2.8863 3.4809 3.7549 -0.7062 -4.5776 0.2150 0.2408 -0.2431 0.0124 0.0147 0.0329 0.4188 0.3765 0.4393 -0.3450 -0.4819 -0.4109 -0.1265 -0.0707 0.0000 -3.0374 0.0000 220.2639 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 220.2821 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 220.5574 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 220.6622 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 220.9698 T0348.try18-opt1-scwrl.pdb.gz 68 0.5841 1.6860 1.6619 2.9824 3.0284 3.5649 3.8070 -0.5626 -6.0909 0.2334 0.1497 -0.2359 0.0826 0.0000 0.0345 0.2691 0.1946 0.2491 -0.6174 -0.4398 -0.4184 -0.1267 -0.1001 0.0000 -2.8469 0.0000 221.3623 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 221.5749 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 221.8627 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 221.9947 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 223.6894 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 223.8070 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 224.0591 T0348.try19-opt2.gromacs0.repack-nonPC.pdb.gz 68 0.5791 1.5927 1.5628 3.0405 2.9528 3.5136 3.7681 -0.6629 -4.5131 0.2150 0.2408 -0.2431 0.0020 0.0147 0.0329 0.4188 0.3765 0.4393 -0.3483 -0.4376 -0.4109 -0.1265 -0.0707 0.0000 -3.0374 0.0000 225.3720 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 226.1965 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 226.2852 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 226.6614 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 226.7230 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 226.8275 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 227.1029 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 227.1854 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 227.8122 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 229.3219 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 229.5883 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 229.7741 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 231.3950 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 231.8440 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 232.8018 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 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