# 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 + 5 * sidechain + 10 * n_ca_c + 15 * bad_peptide + 5 * bystroff + 50 * soft_clashes + 2 * backbone_clashes + 120 * break + 2 * pred_alpha2k + 2 * pred_alpha04 + 2 * pred_alpha06 + 12 * constraints + 10 * hbond_geom + 20 * hbond_geom_backbone + 80 * hbond_geom_beta + 130 * 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 T0379.try17-opt2.pdb.gz 208 0.5373 1.6594 1.6838 2.9737 2.9459 3.2518 3.4357 0.6628 -5.2598 0.2064 0.1445 -0.1454 0.1333 0.0048 0.0391 0.2141 0.2065 0.1188 0.1879 -0.6639 -0.4857 -0.1163 -0.0941 0.0000 195.4486 T0379.try18-opt2.pdb.gz 208 0.5535 1.6641 1.6903 2.9486 2.9287 3.3246 3.5750 0.7938 -4.7356 0.4101 0.1184 -0.1189 0.0689 0.0048 0.0169 0.2228 0.2315 0.3926 0.1361 -0.6174 -0.4606 -0.1055 -0.0824 0.0000 199.0889 T0379.try17-opt2.repack-nonPC.pdb.gz 208 0.5384 1.6594 1.6838 3.0237 3.0067 3.2854 3.4340 0.6923 -5.0129 0.2064 0.1445 -0.1454 0.1283 0.0048 0.0391 0.2141 0.2065 0.1188 0.2054 -0.6660 -0.4857 -0.1163 -0.0941 0.0000 199.8801 T0379.try15-opt2.pdb.gz 208 0.5516 1.6563 1.6969 2.9476 2.9335 3.3382 3.5801 0.8010 -4.4919 0.4142 0.1129 -0.1190 0.0628 0.0048 0.0116 0.2716 0.2942 0.4551 0.1730 -0.6119 -0.4587 -0.1046 -0.0822 0.0000 200.6969 T0379.try16-opt2.pdb.gz 208 0.5439 1.6494 1.6577 2.9854 2.9708 3.2762 3.4653 0.7444 -4.9281 0.2943 0.1441 -0.1301 0.1003 0.0625 0.0439 0.2233 0.1974 0.0957 0.2457 -0.6442 -0.4641 -0.1098 -0.0918 0.0000 200.7722 T0379.try17-opt1.pdb.gz 208 0.5375 1.6647 1.6600 2.9861 2.9549 3.2465 3.4368 0.6706 -5.0974 0.2138 0.1494 -0.1757 0.1942 0.0096 0.0397 0.2673 0.2597 0.1513 0.2032 -0.6440 -0.4766 -0.1130 -0.0915 0.0000 201.1390 T0379.try18-opt1.pdb.gz 208 0.5538 1.6806 1.6956 2.9499 2.9271 3.3213 3.5774 0.8059 -4.5062 0.4195 0.1159 -0.1109 0.0725 0.0048 0.0157 0.2724 0.2794 0.4377 0.1489 -0.6009 -0.4554 -0.1032 -0.0807 0.0000 201.5486 T0379.try15-opt1.pdb.gz 208 0.5518 1.6635 1.6932 2.9506 2.9288 3.3374 3.5800 0.8014 -4.4791 0.4220 0.1123 -0.1144 0.0683 0.0096 0.0118 0.2782 0.3017 0.4554 0.1928 -0.6056 -0.4571 -0.1039 -0.0815 0.0000 201.6240 T0379.try19-opt1.pdb 208 0.5451 1.6658 1.6793 3.0157 2.9970 3.2959 3.4669 0.7689 -4.3870 0.3060 0.1912 -0.1350 0.0520 0.0673 0.0235 0.4333 0.4163 0.2930 0.2429 -0.6551 -0.4700 -0.1079 -0.0958 0.0000 201.9714 T0379.try9-opt2.pdb.gz 208 0.5489 1.6651 1.6997 2.9563 2.9306 3.3296 3.5802 0.8136 -4.5123 0.4229 0.1167 -0.1133 0.0712 0.0048 0.0181 0.2652 0.2691 0.4282 0.1931 -0.6023 -0.4533 -0.1030 -0.0802 0.0000 202.6592 T0379.try16-opt2.repack-nonPC.pdb.gz 208 0.5439 1.6494 1.6577 3.0176 2.9960 3.3090 3.4671 0.7678 -4.8267 0.2943 0.1441 -0.1301 0.0968 0.0625 0.0439 0.2233 0.1974 0.0957 0.2349 -0.6582 -0.4641 -0.1098 -0.0918 0.0000 202.8213 T0379.try2-opt2.pdb.gz 208 0.5350 1.6632 1.6603 2.9960 2.9652 3.2502 3.4395 0.6643 -5.0836 0.2179 0.1506 -0.1730 0.2153 0.0096 0.0408 0.2689 0.2616 0.1535 0.2255 -0.6289 -0.4686 -0.1116 -0.0904 0.0000 203.7906 T0379.try16-opt1.pdb.gz 208 0.5455 1.6642 1.6586 2.9891 2.9779 3.2739 3.4637 0.7390 -4.8694 0.2816 0.1470 -0.1267 0.1310 0.0721 0.0468 0.2404 0.2002 0.0984 0.2477 -0.6307 -0.4520 -0.1077 -0.0894 0.0000 204.1266 T0379.try9-opt1.pdb.gz 208 0.5519 1.6642 1.6966 2.9654 2.9533 3.3539 3.5893 0.8372 -4.4559 0.4475 0.1157 -0.1119 0.0689 0.0048 0.0163 0.2662 0.2699 0.4291 0.1940 -0.6130 -0.4501 -0.1025 -0.0797 0.0000 204.2813 T0379.try17-opt2.gromacs0.pdb.gz 208 0.5342 1.6641 1.6578 2.9934 2.9741 3.2641 3.4369 0.6625 -3.7123 0.1790 0.2573 -0.1175 0.0318 0.0048 0.0263 0.6828 0.7058 0.5611 0.1900 -0.6505 -0.4478 -0.1086 -0.0884 0.0000 204.4227 T0379.try18-opt2.repack-nonPC.pdb.gz 208 0.5605 1.6641 1.6903 3.0056 3.0249 3.3826 3.5910 0.7347 -4.6530 0.4101 0.1184 -0.1189 0.0694 0.0048 0.0169 0.2228 0.2315 0.3926 0.1623 -0.6200 -0.4606 -0.1055 -0.0824 0.0000 204.5863 T0379.try15-opt2.repack-nonPC.pdb.gz 208 0.5555 1.6563 1.6969 3.0102 3.0160 3.4006 3.6022 0.7516 -4.5854 0.4142 0.1129 -0.1190 0.0729 0.0048 0.0116 0.2716 0.2942 0.4551 0.1744 -0.6259 -0.4587 -0.1046 -0.0822 0.0000 205.2369 T0379.try2-opt2.repack-nonPC.pdb.gz 208 0.5379 1.6632 1.6603 3.0570 3.0251 3.3006 3.4445 0.6916 -4.7947 0.2179 0.1506 -0.1730 0.1477 0.0096 0.0408 0.2689 0.2616 0.1535 0.2201 -0.6508 -0.4686 -0.1116 -0.0904 0.0000 205.4258 T0379.try8-opt2.pdb.gz 208 0.5504 1.6694 1.6939 2.9651 2.9639 3.3699 3.5979 0.8796 -4.4105 0.4637 0.1155 -0.1130 0.0678 0.0048 0.0154 0.2804 0.3044 0.4581 0.1905 -0.6075 -0.4404 -0.1021 -0.0796 0.0000 205.5891 T0379.try1-opt2.pdb.gz 208 0.5466 1.6696 1.6646 2.9697 2.9501 3.2721 3.4726 0.7292 -5.0589 0.2250 0.1587 -0.1266 0.2151 0.0721 0.0636 0.1752 0.1558 0.0610 0.2243 -0.6393 -0.4519 -0.1091 -0.0904 0.0000 207.0721 T0379.try17-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5350 1.6641 1.6578 3.0532 3.0140 3.2882 3.4421 0.6839 -3.7743 0.1790 0.2573 -0.1175 0.0311 0.0048 0.0263 0.6828 0.7058 0.5611 0.1983 -0.6322 -0.4478 -0.1086 -0.0884 0.0000 207.1147 T0379.try18-opt2.gromacs0.pdb.gz 208 0.5545 1.6611 1.7014 2.9947 2.9532 3.3453 3.5798 0.7939 -3.8777 0.2001 0.2376 -0.1030 0.0132 0.0048 0.0260 0.6008 0.6825 0.8765 0.1478 -0.5987 -0.4438 -0.1036 -0.0809 0.0000 207.1217 T0379.try3-opt2.pdb.gz 208 0.5345 1.6427 1.6669 3.0099 2.9789 3.2687 3.4400 0.8880 -5.0498 0.3333 0.1470 -0.1404 0.2098 0.0288 0.0388 0.1934 0.1633 0.0904 0.2250 -0.6016 -0.4501 -0.1057 -0.0868 0.0000 207.2132 T0379.try3-opt2.gromacs0.pdb.gz 208 0.5366 1.6466 1.6491 3.0437 2.9958 3.2828 3.4418 0.8890 -4.0255 0.1953 0.2337 -0.1358 0.0567 0.0192 0.0236 0.6779 0.7086 0.5596 0.2241 -0.6227 -0.4414 -0.1040 -0.0849 0.0000 207.4732 T0379.try14-opt2.pdb.gz 208 0.5450 1.6276 1.7034 2.9673 2.9470 3.2637 3.4485 0.5676 -4.3812 0.3767 0.1368 -0.1636 0.0870 0.0288 0.0261 0.4046 0.3862 0.2712 0.6033 -0.6445 -0.4418 -0.1026 -0.0797 0.0000 207.6471 T0379.try15-opt2.gromacs0.pdb.gz 208 0.5558 1.6550 1.7142 2.9971 2.9624 3.3531 3.5831 0.7995 -3.8358 0.2197 0.2245 -0.1078 0.0190 0.0144 0.0222 0.5808 0.6690 0.8617 0.1792 -0.6022 -0.4434 -0.1034 -0.0811 0.0000 207.9222 T0379.try9-opt2.repack-nonPC.pdb.gz 208 0.5614 1.6651 1.6997 3.0253 3.0324 3.4020 3.5949 0.7676 -4.4372 0.4229 0.1167 -0.1133 0.0719 0.0048 0.0181 0.2652 0.2691 0.4282 0.1741 -0.6131 -0.4533 -0.1030 -0.0802 0.0000 208.2738 T0379.try3-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5465 1.6466 1.6491 3.0517 3.0329 3.2937 3.4551 0.8779 -4.0256 0.1953 0.2337 -0.1358 0.0431 0.0192 0.0236 0.6779 0.7086 0.5596 0.2333 -0.6069 -0.4414 -0.1040 -0.0849 0.0000 208.5526 T0379.try1-opt2.repack-nonPC.pdb.gz 208 0.5477 1.6696 1.6646 3.0687 3.0140 3.2920 3.4750 0.7101 -4.9050 0.2250 0.1587 -0.1266 0.1543 0.0721 0.0636 0.1752 0.1558 0.0610 0.2225 -0.6295 -0.4519 -0.1091 -0.0904 0.0000 208.8434 T0379.try2-opt2.gromacs0.pdb.gz 208 0.5385 1.6625 1.6689 3.0124 2.9907 3.2686 3.4429 0.6652 -3.6445 0.2098 0.2504 -0.1275 0.0522 0.0096 0.0326 0.6715 0.6900 0.5519 0.2236 -0.6340 -0.4373 -0.1040 -0.0846 0.0000 209.3003 T0379.try8-opt1.pdb.gz 208 0.5505 1.6763 1.6957 3.0052 2.9859 3.3951 3.6142 0.8905 -4.4726 0.4979 0.1165 -0.1024 0.0812 0.0048 0.0180 0.2698 0.2734 0.4332 0.2042 -0.5823 -0.4409 -0.1001 -0.0778 0.0000 209.3411 T0379.try16-opt2.gromacs0.pdb.gz 208 0.5453 1.6479 1.6688 3.0234 2.9967 3.2981 3.4797 0.7417 -3.7318 0.2164 0.2543 -0.1161 0.0186 0.0240 0.0459 0.6555 0.6773 0.5420 0.2489 -0.6355 -0.4349 -0.1083 -0.0912 0.0000 209.3847 T0379.try3-opt2.repack-nonPC.pdb.gz 208 0.5403 1.6427 1.6669 3.0602 3.0437 3.3190 3.4521 0.8632 -4.7046 0.3333 0.1470 -0.1404 0.1462 0.0288 0.0388 0.1934 0.1633 0.0904 0.2360 -0.6046 -0.4501 -0.1057 -0.0868 0.0000 209.5916 T0379.try8-opt2.repack-nonPC.pdb.gz 208 0.5619 1.6694 1.6939 3.0470 3.0564 3.4278 3.6085 0.8390 -4.3565 0.4637 0.1155 -0.1130 0.0501 0.0048 0.0154 0.2804 0.3044 0.4581 0.1768 -0.5913 -0.4404 -0.1021 -0.0796 0.0000 210.2303 T0379.try9-opt2.gromacs0.pdb.gz 208 0.5498 1.6617 1.7203 3.0062 2.9626 3.3489 3.5850 0.8139 -3.7209 0.2101 0.2340 -0.0926 0.0178 0.0048 0.0299 0.5802 0.6678 0.8626 0.1955 -0.5963 -0.4385 -0.1011 -0.0785 0.0000 210.4543 T0379.try14-opt1.pdb.gz 208 0.5499 1.6239 1.7074 2.9853 2.9693 3.2780 3.4497 0.5722 -4.4526 0.3889 0.1383 -0.1655 0.1086 0.0288 0.0307 0.3583 0.3554 0.2537 0.6064 -0.6217 -0.4381 -0.1015 -0.0785 0.0000 210.7425 T0379.try18-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5687 1.6611 1.7014 3.0372 3.0189 3.3887 3.5973 0.7573 -3.9194 0.2001 0.2376 -0.1030 0.0207 0.0048 0.0260 0.6008 0.6825 0.8765 0.1481 -0.5891 -0.4438 -0.1036 -0.0809 0.0000 210.9731 T0379.try2-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5438 1.6625 1.6689 3.0482 3.0135 3.2963 3.4459 0.7035 -3.5506 0.2098 0.2504 -0.1275 0.0358 0.0096 0.0326 0.6715 0.6900 0.5519 0.2242 -0.6086 -0.4373 -0.1040 -0.0846 0.0000 211.2229 T0379.try15-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5663 1.6550 1.7142 3.0647 3.0121 3.3991 3.5933 0.7462 -3.9214 0.2197 0.2245 -0.1078 0.0247 0.0144 0.0222 0.5808 0.6690 0.8617 0.1775 -0.5878 -0.4434 -0.1034 -0.0811 0.0000 211.5184 T0379.try14-opt2.repack-nonPC.pdb.gz 208 0.5406 1.6276 1.7034 3.0278 3.0144 3.3125 3.4556 0.6548 -4.5697 0.3767 0.1368 -0.1636 0.1008 0.0288 0.0261 0.4046 0.3862 0.2712 0.6009 -0.6016 -0.4418 -0.1026 -0.0797 0.0000 211.8119 T0379.try8-opt2.gromacs0.pdb.gz 208 0.5539 1.6637 1.7067 3.0090 2.9845 3.3830 3.6002 0.8793 -3.7530 0.2064 0.2270 -0.1119 0.0197 0.0048 0.0292 0.5707 0.6572 0.8509 0.1999 -0.5951 -0.4343 -0.0998 -0.0773 0.0000 211.8901 T0379.try16-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5469 1.6479 1.6688 3.0477 3.0284 3.3144 3.4805 0.7473 -3.6355 0.2164 0.2543 -0.1161 0.0246 0.0240 0.0459 0.6555 0.6773 0.5420 0.2437 -0.6065 -0.4349 -0.1083 -0.0912 0.0000 212.0377 T0379.try13-opt2.pdb.gz 208 0.5499 1.6323 1.7065 2.9892 2.9731 3.2844 3.4511 0.5762 -4.4078 0.4077 0.1385 -0.1608 0.1173 0.0288 0.0301 0.3804 0.3758 0.2782 0.6084 -0.6095 -0.4363 -0.1000 -0.0774 0.0000 212.4816 T0379.try7-opt2.pdb.gz 208 0.5528 1.6709 1.7097 3.0097 3.0094 3.4278 3.6260 0.9191 -4.5430 0.5230 0.1139 -0.0974 0.1212 0.0192 0.0164 0.2937 0.3014 0.4957 0.1904 -0.5718 -0.4415 -0.0990 -0.0776 0.0000 212.8636 T0379.try1-opt2.gromacs0.pdb.gz 208 0.5396 1.6864 1.6860 2.9797 2.9839 3.2939 3.4858 0.7274 -3.5815 0.2358 0.2673 -0.1016 0.0535 0.0529 0.0562 0.6842 0.7150 0.5807 0.2363 -0.6491 -0.4379 -0.1055 -0.0886 0.0000 212.9734 T0379.try9-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5564 1.6617 1.7203 3.0416 3.0317 3.3845 3.5988 0.7760 -3.9115 0.2101 0.2340 -0.0926 0.0266 0.0048 0.0299 0.5802 0.6678 0.8626 0.1810 -0.5816 -0.4385 -0.1011 -0.0785 0.0000 213.1570 T0379.try7-opt2.repack-nonPC.pdb.gz 208 0.5585 1.6709 1.7097 3.0557 3.0654 3.4668 3.6359 0.8989 -4.5041 0.5230 0.1139 -0.0974 0.0715 0.0192 0.0164 0.2937 0.3014 0.4957 0.1737 -0.5976 -0.4415 -0.0990 -0.0776 0.0000 213.3061 T0379.try8-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5579 1.6637 1.7067 3.0513 3.0452 3.4243 3.6074 0.8459 -3.9104 0.2064 0.2270 -0.1119 0.0284 0.0048 0.0292 0.5707 0.6572 0.8509 0.1851 -0.5755 -0.4343 -0.0998 -0.0773 0.0000 214.7786 T0379.try1-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5412 1.6864 1.6860 3.0164 3.0237 3.3139 3.4865 0.7468 -3.5783 0.2358 0.2673 -0.1016 0.0420 0.0529 0.0562 0.6842 0.7150 0.5807 0.2362 -0.6239 -0.4379 -0.1055 -0.0886 0.0000 214.8563 T0379.try7-opt2.gromacs0.pdb.gz 208 0.5508 1.6675 1.7129 3.0397 3.0282 3.4346 3.6301 0.9169 -3.8523 0.2414 0.2268 -0.1139 0.0314 0.0048 0.0191 0.5939 0.6621 0.8627 0.1811 -0.5648 -0.4244 -0.0953 -0.0760 0.0000 214.9602 T0379.try7-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5540 1.6675 1.7129 3.0536 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