# 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 + 0.5 * maybe_metal + 1 * 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 T0314.try33-opt2.pdb.gz 106 0.6081 1.7721 1.7963 2.9488 3.0647 3.5571 3.8221 0.4139 -4.6312 0.2370 0.2004 -0.1352 0.2838 0.0283 0.1363 0.0939 0.0754 0.1303 -0.0469 -0.5879 -0.4471 -0.1765 -0.1720 0.0000 0.0000 0.0000 164.3815 T0314.try32-opt2.pdb.gz 106 0.6000 1.7392 1.8315 2.9342 3.1076 3.6370 3.8550 0.4851 -4.8718 0.3031 0.1792 -0.1156 0.2633 0.0849 0.0975 0.2553 0.2309 0.2900 0.0163 -0.5532 -0.4291 -0.1588 -0.1503 0.0000 0.0000 0.0000 168.1920 T0314.try33-opt2.repack-nonPC.pdb.gz 106 0.6219 1.7721 1.7963 3.0930 3.1604 3.6115 3.8567 0.4728 -4.3243 0.2370 0.2004 -0.1352 0.2139 0.0283 0.1363 0.0939 0.0754 0.1303 -0.0374 -0.6030 -0.4471 -0.1765 -0.1720 0.0000 0.0000 0.0000 169.9293 T0314.try32-opt1.pdb.gz 106 0.6093 1.7435 1.8245 2.9473 3.1257 3.6549 3.8565 0.5035 -4.7996 0.3546 0.1773 -0.1205 0.2801 0.1038 0.1013 0.2129 0.1904 0.2565 0.0220 -0.5598 -0.4323 -0.1579 -0.1495 0.0000 0.0000 0.0000 170.2141 T0314.try29-opt2.pdb.gz 106 0.6171 1.7340 1.8337 2.9398 3.0910 3.6509 3.8477 0.4600 -4.9314 0.2422 0.1718 -0.0942 0.2603 0.0660 0.0995 0.2107 0.1883 0.2544 0.4900 -0.5654 -0.4319 -0.1580 -0.1494 0.0000 0.0000 0.0000 172.2619 T0314.try33-opt1.pdb.gz 106 0.6112 1.7807 1.7989 3.0102 3.1165 3.5880 3.8275 0.4389 -4.3766 0.2556 0.2104 -0.1256 0.4150 0.0566 0.1513 0.0978 0.0842 0.1397 -0.0402 -0.5267 -0.4215 -0.1711 -0.1679 0.0000 0.0000 0.0000 173.2860 T0314.try32-opt2.repack-nonPC.pdb.gz 106 0.5956 1.7392 1.8315 3.0698 3.1897 3.6993 3.8751 0.5044 -4.5802 0.3031 0.1792 -0.1156 0.2417 0.0849 0.0975 0.2553 0.2309 0.2900 0.0147 -0.5412 -0.4291 -0.1588 -0.1503 0.0000 0.0000 0.0000 173.9439 T0314.try29-opt1.pdb.gz 106 0.6202 1.7322 1.8411 2.9521 3.1111 3.6687 3.8600 0.4882 -4.6421 0.2408 0.1707 -0.1220 0.2768 0.0849 0.0976 0.3053 0.2879 0.3396 0.5149 -0.5128 -0.4176 -0.1555 -0.1478 0.0000 0.0000 0.0000 176.3753 T0314.try29-opt2.repack-nonPC.pdb.gz 106 0.6208 1.7340 1.8337 3.0551 3.1534 3.7025 3.8721 0.4756 -4.7541 0.2422 0.1718 -0.0942 0.2319 0.0660 0.0995 0.2107 0.1883 0.2544 0.4820 -0.5242 -0.4319 -0.1580 -0.1494 0.0000 0.0000 0.0000 176.6654 T0314.try39-opt1.pdb 106 0.6214 1.7382 1.8066 3.0282 3.0974 3.6488 3.9070 0.7336 -4.4867 0.5214 0.1877 -0.1700 0.5611 0.2736 0.1295 0.3745 0.3275 0.3804 -0.1047 -0.5726 -0.4695 -0.1672 -0.1540 0.0000 0.0000 0.0000 179.3990 T0314.try38-opt2.pdb.gz 106 0.6298 1.7596 1.7982 3.0031 3.1241 3.6225 3.8623 0.4993 -4.9332 0.2805 0.2093 -0.1884 0.3105 0.0943 0.1905 0.2069 0.1443 0.1974 0.6821 -0.5096 -0.4060 -0.1561 -0.1493 0.0000 0.0000 0.0000 181.8035 T0314.try39-opt1-scwrl.pdb 106 0.6423 1.7382 1.8066 3.0779 3.1215 3.6664 3.9125 0.7133 -4.8783 0.5214 0.1877 -0.1700 0.7309 0.2736 0.1295 0.3745 0.3275 0.3804 -0.0874 -0.5411 -0.4695 -0.1672 -0.1540 0.0000 0.0000 0.0000 182.9567 T0314.try33-opt1-scwrl.pdb.gz 106 0.6302 1.7807 1.7989 3.1601 3.2241 3.6249 3.8510 0.4109 -4.5587 0.2556 0.2104 -0.1256 0.6885 0.0566 0.1513 0.0978 0.0842 0.1397 -0.0320 -0.5220 -0.4215 -0.1711 -0.1679 0.0000 0.0000 0.0000 183.2554 T0314.try32-opt1-scwrl.pdb.gz 106 0.6396 1.7435 1.8245 3.1303 3.2276 3.6902 3.8714 0.4962 -5.0100 0.3546 0.1773 -0.1205 0.7675 0.1038 0.1013 0.2129 0.1904 0.2565 0.0293 -0.5084 -0.4323 -0.1579 -0.1495 0.0000 0.0000 0.0000 185.0673 T0314.try38-opt2.repack-nonPC.pdb.gz 106 0.6304 1.7596 1.7982 3.0813 3.2143 3.6756 3.9032 0.5970 -4.7808 0.2805 0.2093 -0.1884 0.2255 0.0943 0.1905 0.2069 0.1443 0.1974 0.6959 -0.4948 -0.4060 -0.1561 -0.1493 0.0000 0.0000 0.0000 185.2586 T0314.try33-opt2.gromacs0.pdb.gz 106 0.6135 1.7878 1.8105 2.9922 3.0951 3.5719 3.8264 0.4137 -1.5264 0.5573 0.2998 0.0149 0.0483 0.0094 0.1085 1.0194 1.0784 1.1033 -0.0391 -0.5711 -0.4079 -0.1714 -0.1641 0.0000 0.0000 0.0000 186.2476 T0314.try32-opt2.gromacs0.pdb.gz 106 0.6157 1.7594 1.8025 2.9942 3.1605 3.6539 3.8604 0.4883 -2.0682 0.2273 0.3004 -0.0039 0.0666 0.0283 0.0779 1.0613 1.1044 1.1446 0.0482 -0.5517 -0.4180 -0.1628 -0.1437 0.0000 0.0000 0.0000 186.9717 T0314.try33-opt2.gromacs0.repack-nonPC.pdb.gz 106 0.6207 1.7878 1.8105 3.0725 3.1587 3.5992 3.8430 0.4458 -1.6913 0.5573 0.2998 0.0149 0.0390 0.0094 0.1085 1.0194 1.0784 1.1033 -0.0379 -0.5621 -0.4079 -0.1714 -0.1641 0.0000 0.0000 0.0000 188.4390 T0314.try29-opt1-scwrl.pdb.gz 106 0.6491 1.7322 1.8411 3.1347 3.1795 3.7186 3.8889 0.5273 -5.0244 0.2408 0.1707 -0.1220 0.7158 0.0849 0.0976 0.3053 0.2879 0.3396 0.4975 -0.4856 -0.4176 -0.1555 -0.1478 0.0000 0.0000 0.0000 188.7152 T0314.try32-opt2.gromacs0.repack-nonPC.pdb.gz 106 0.6373 1.7594 1.8025 3.0523 3.2099 3.7008 3.8826 0.5015 -2.1683 0.2273 0.3004 -0.0039 0.0688 0.0283 0.0779 1.0613 1.1044 1.1446 0.0502 -0.5680 -0.4180 -0.1628 -0.1437 0.0000 0.0000 0.0000 189.4777 T0314.try38-opt1.pdb.gz 106 0.6241 1.7651 1.7988 3.0847 3.1923 3.6924 3.8917 0.6651 -4.6090 0.2794 0.1979 -0.1595 0.3385 0.0943 0.1862 0.2855 0.2235 0.2819 0.7769 -0.4954 -0.4038 -0.1543 -0.1483 0.0000 0.0000 0.0000 189.5610 T0314.try29-opt2.gromacs0.pdb.gz 106 0.6226 1.7633 1.8410 2.9889 3.1400 3.6715 3.8549 0.4607 -2.1101 0.2750 0.2946 -0.0185 0.0790 0.0377 0.0831 1.0636 1.1213 1.1617 0.5165 -0.5696 -0.4154 -0.1614 -0.1422 0.0000 0.0000 0.0000 192.3159 T0314.try29-opt2.gromacs0.repack-nonPC.pdb.gz 106 0.6433 1.7633 1.8410 3.0691 3.1782 3.6967 3.8706 0.4530 -2.1558 0.2750 0.2946 -0.0185 0.0905 0.0377 0.0831 1.0636 1.1213 1.1617 0.5087 -0.5306 -0.4154 -0.1614 -0.1422 0.0000 0.0000 0.0000 195.1534 T0314.try38-opt2.gromacs0.pdb.gz 106 0.6334 1.7657 1.7748 3.0112 3.1424 3.6229 3.8577 0.4992 -2.2107 0.7222 0.3331 -0.0957 0.0644 0.0283 0.1389 0.9442 0.9758 1.0084 0.6229 -0.4995 -0.3927 -0.1517 -0.1458 0.0000 0.0000 0.0000 197.0482 T0314.try38-opt1-scwrl.pdb.gz 106 0.6410 1.7651 1.7988 3.2399 3.2626 3.7612 3.9334 0.7337 -4.8070 0.2794 0.1979 -0.1595 0.6478 0.0943 0.1862 0.2855 0.2235 0.2819 0.7768 -0.4858 -0.4038 -0.1543 -0.1483 0.0000 0.0000 0.0000 200.1677 T0314.try38-opt2.gromacs0.repack-nonPC.pdb.gz 106 0.6348 1.7657 1.7748 3.0640 3.2423 3.6726 3.8788 0.5375 -2.1940 0.7222 0.3331 -0.0957 0.0601 0.0283 0.1389 0.9442 0.9758 1.0084 0.6112 -0.4607 -0.3927 -0.1517 -0.1458 0.0000 0.0000 0.0000 200.8639 T0314.try25-opt2.pdb.gz 106 0.6147 1.6516 1.6505 3.0407 3.1511 3.5700 3.8219 0.1585 -5.1498 0.3080 0.1035 -0.0167 0.2215 0.0000 0.0385 0.3951 0.4552 0.4532 4.0451 -0.6883 -0.4807 -0.1360 -0.1197 0.0000 0.0000 0.0000 206.4758 T0314.try25-opt2.repack-nonPC.pdb.gz 106 0.6161 1.6516 1.6505 3.1060 3.2259 3.6049 3.8371 0.1810 -5.0074 0.3080 0.1035 -0.0167 0.1078 0.0000 0.0385 0.3951 0.4552 0.4532 4.0516 -0.6658 -0.4807 -0.1360 -0.1197 0.0000 0.0000 0.0000 208.2323 T0314.try26-opt2.pdb.gz 106 0.5968 1.6963 1.6973 3.0738 3.1267 3.5015 3.8101 -0.0926 -4.8673 0.3235 0.1168 0.1075 0.2173 0.0472 0.0548 0.4463 0.4626 0.4255 3.9590 -0.6445 -0.4703 -0.1232 -0.1183 0.0000 0.0000 0.0000 208.4574 T0314.try26-opt2.repack-nonPC.pdb.gz 106 0.6002 1.6963 1.6973 3.1303 3.1855 3.5506 3.8300 0.0352 -4.6840 0.3235 0.1168 0.1075 0.2199 0.0472 0.0548 0.4463 0.4626 0.4255 3.9599 -0.6371 -0.4703 -0.1232 -0.1183 0.0000 0.0000 0.0000 212.6391 T0314.try24-opt2.pdb.gz 106 0.6040 1.7160 1.7170 3.0552 3.1185 3.5195 3.7939 0.0955 -4.8867 0.3191 0.2170 -0.0818 0.5485 0.2925 0.1989 0.2081 0.1868 0.2095 3.1561 -0.5097 -0.3743 -0.1311 -0.1085 0.0000 0.0000 0.0000 215.8739 T0314.try23-opt2.pdb.gz 106 0.5857 1.6940 1.6935 3.0517 3.1003 3.6971 3.8973 0.6567 -4.5079 0.3712 0.2081 0.0354 0.4308 0.1698 0.3238 0.4857 0.4793 0.4848 1.7658 -0.5495 -0.3931 -0.1074 -0.0894 0.0000 0.0000 0.0000 216.0516 T0314.try30-opt2.pdb.gz 106 0.5782 1.5620 1.6938 2.9736 2.9726 3.3834 3.6330 -0.4838 -5.9327 0.1147 0.0976 -0.1713 0.2022 0.0472 0.0284 0.2633 0.2993 0.3238 5.2781 -0.5527 -0.3905 -0.0406 -0.0244 0.0000 0.0000 0.0000 216.9558 T0314.try23-opt2.repack-nonPC.pdb.gz 106 0.5964 1.6940 1.6935 3.1357 3.1252 3.6854 3.8977 0.6193 -4.4383 0.3712 0.2081 0.0354 0.3546 0.1698 0.3238 0.4857 0.4793 0.4848 1.8028 -0.5345 -0.3931 -0.1074 -0.0894 0.0000 0.0000 0.0000 216.9917 T0314.try20-opt2.pdb.gz 106 0.6034 1.7322 1.8091 3.0257 3.1995 3.8267 4.0173 1.6957 -4.5288 0.2462 0.1209 -0.1441 0.2318 0.0377 0.0475 0.2755 0.2525 0.3230 4.3529 -0.5056 -0.4201 -0.1641 -0.1561 0.0000 0.0000 0.0000 217.8640 T0314.try30-opt1.pdb.gz 106 0.5991 1.5564 1.7005 2.9898 2.9795 3.3900 3.6349 -0.4748 -5.9423 0.1025 0.0963 -0.1601 0.2037 0.0472 0.0285 0.2632 0.2992 0.3236 5.2910 -0.5437 -0.3813 -0.0384 -0.0229 0.0000 0.0000 0.0000 218.2869 T0314.try13-opt2.pdb.gz 106 0.6011 1.5570 1.7109 2.9937 2.9808 3.3899 3.6378 -0.4754 -5.8810 0.1018 0.0943 -0.1585 0.2119 0.0472 0.0257 0.2537 0.2865 0.3085 5.2825 -0.5421 -0.3791 -0.0381 -0.0225 0.0000 0.0000 0.0000 218.6988 T0314.try20-opt2.repack-nonPC.pdb.gz 106 0.6109 1.7322 1.8091 3.0926 3.2745 3.8675 4.0399 1.7261 -4.6261 0.2462 0.1209 -0.1441 0.1858 0.0377 0.0475 0.2755 0.2525 0.3230 4.2905 -0.4838 -0.4201 -0.1641 -0.1561 0.0000 0.0000 0.0000 219.3452 T0314.try24-opt2.repack-nonPC.pdb.gz 106 0.6174 1.7160 1.7170 3.1296 3.2027 3.5696 3.8149 0.1174 -4.6619 0.3191 0.2170 -0.0818 0.4878 0.2925 0.1989 0.2081 0.1868 0.2095 3.1911 -0.5208 -0.3743 -0.1311 -0.1085 0.0000 0.0000 0.0000 219.9807 T0314.try25-opt2.gromacs0.pdb.gz 106 0.6051 1.6555 1.6793 3.0796 3.1640 3.5872 3.8277 0.1577 -3.6200 0.2196 0.2448 0.1160 0.0668 0.0094 0.0320 1.2723 1.2517 1.2433 4.0673 -0.6573 -0.4504 -0.1293 -0.1139 0.0000 0.0000 0.0000 220.0339 T0314.try26-opt2.gromacs0.pdb.gz 106 0.6016 1.7165 1.7183 3.1107 3.1455 3.5212 3.8170 -0.0878 -3.3065 0.2008 0.2273 0.1042 0.0713 0.0189 0.0113 1.3732 1.3290 1.3044 3.9835 -0.6172 -0.4464 -0.1145 -0.1112 0.0000 0.0000 0.0000 220.2379 T0314.try30-opt2.repack-nonPC.pdb.gz 106 0.5861 1.5620 1.6938 3.0852 3.0002 3.4214 3.6407 -0.4300 -5.6859 0.1147 0.0976 -0.1713 0.1996 0.0472 0.0284 0.2633 0.2993 0.3238 5.2654 -0.4951 -0.3905 -0.0406 -0.0244 0.0000 0.0000 0.0000 221.3598 T0314.try25-opt1.pdb.gz 106 0.6176 1.6721 1.6790 3.1257 3.2688 3.7050 3.9087 0.3436 -4.7625 0.2815 0.0981 0.0145 0.3363 0.0283 0.0210 0.9358 0.8183 0.8658 4.1846 -0.6762 -0.4907 -0.1306 -0.1143 0.0000 0.0000 0.0000 221.4066 T0314.try26-opt2.gromacs0.repack-nonPC.pdb.gz 106 0.6045 1.7165 1.7183 3.1117 3.1894 3.5921 3.8386 0.0175 -3.5093 0.2008 0.2273 0.1042 0.0680 0.0189 0.0113 1.3732 1.3290 1.3044 3.9864 -0.6269 -0.4464 -0.1145 -0.1112 0.0000 0.0000 0.0000 221.4559 T0314.try26-opt1.pdb.gz 106 0.6138 1.6935 1.6870 3.1515 3.2256 3.5543 3.8533 0.0959 -4.4869 0.2517 0.1097 0.1092 0.3408 0.0377 0.0401 0.5855 0.6337 0.5939 4.1247 -0.6151 -0.4530 -0.1066 -0.1050 0.0000 0.0000 0.0000 221.4613 T0314.try25-opt2.gromacs0.repack-nonPC.pdb.gz 106 0.6259 1.6555 1.6793 3.0965 3.2215 3.6416 3.8525 0.2079 -3.8501 0.2196 0.2448 0.1160 0.0542 0.0094 0.0320 1.2723 1.2517 1.2433 4.0738 -0.6279 -0.4504 -0.1293 -0.1139 0.0000 0.0000 0.0000 221.6004 T0314.try13-opt2.repack-nonPC.pdb.gz 106 0.5971 1.5570 1.7109 3.0482 3.0015 3.4271 3.6373 -0.4415 -5.4530 0.1018 0.0943 -0.1585 0.2006 0.0472 0.0257 0.2537 0.2865 0.3085 5.2741 -0.5218 -0.3791 -0.0381 -0.0225 0.0000 0.0000 0.0000 222.4265 T0314.try31-opt2.pdb.gz 106 0.5629 1.5512 1.6265 2.9813 2.9804 3.3881 3.6690 0.0512 -6.0294 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