# 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 * alpha + 2 * alpha_prev + 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 alpha alpha_prev 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 T0366.try2-opt2.pdb.gz 212 0.5377 1.5591 1.5916 3.0366 3.0159 3.2584 3.4103 -0.5215 -5.5516 0.3671 0.1187 -0.2472 0.0692 0.0283 0.0191 0.9456 1.0268 -0.3059 -0.6391 -0.4004 -0.2104 -0.1495 0.0000 0.0000 0.0000 139.2119 T0366.try2-opt2.unpack.pdb.gz 212 0.5377 1.5591 1.5916 3.0366 3.0159 3.2584 3.4103 -0.5215 -5.5516 0.3671 0.1187 -0.2472 0.0692 0.0283 0.0191 0.9456 1.0268 -0.3059 -0.6391 -0.4004 -0.2104 -0.1495 0.0000 0.0000 0.0000 139.2119 T0366.try2-opt1.pdb.gz 212 0.5326 1.5627 1.5672 3.0594 3.0553 3.2852 3.4191 -0.4781 -5.7439 0.3635 0.1190 -0.2394 0.0854 0.0094 0.0216 0.9570 1.0267 -0.2976 -0.6355 -0.4027 -0.2127 -0.1382 0.0000 0.0000 0.0000 141.2845 T0366.try1-opt2.pdb.gz 212 0.5330 1.5639 1.5647 3.0664 3.0576 3.2871 3.4191 -0.4785 -5.7344 0.3648 0.1214 -0.2407 0.0860 0.0094 0.0253 0.9032 0.9775 -0.2910 -0.6354 -0.4028 -0.2124 -0.1385 0.0000 0.0000 0.0000 141.5728 T0366.try1-opt2.unpack.pdb.gz 212 0.5330 1.5639 1.5647 3.0664 3.0576 3.2871 3.4191 -0.4785 -5.7344 0.3648 0.1214 -0.2407 0.0860 0.0094 0.0253 0.9032 0.9775 -0.2910 -0.6354 -0.4028 -0.2124 -0.1385 0.0000 0.0000 0.0000 141.5728 T0366.try2-opt2.repack-nonPC.pdb.gz 212 0.5433 1.5591 1.5916 3.1116 3.0986 3.2976 3.4212 -0.5211 -5.3185 0.3671 0.1187 -0.2472 0.0645 0.0283 0.0191 0.9456 1.0268 -0.3118 -0.5544 -0.4004 -0.2104 -0.1495 0.0000 0.0000 0.0000 144.1511 T0366.try1-opt2.repack-nonPC.pdb.gz 212 0.5417 1.5639 1.5647 3.1073 3.1147 3.3127 3.4288 -0.4917 -5.3903 0.3648 0.1214 -0.2407 0.0916 0.0094 0.0253 0.9032 0.9775 -0.2940 -0.5546 -0.4028 -0.2124 -0.1385 0.0000 0.0000 0.0000 146.0716 T0366.try1-opt1.pdb.gz 212 0.5315 1.5384 1.5585 3.0776 3.0877 3.3142 3.4462 -0.3556 -5.5201 0.3532 0.0993 -0.2712 0.0684 0.0000 0.0100 1.1047 1.2191 -0.2507 -0.5944 -0.3844 -0.1918 -0.1286 0.0000 0.0000 0.0000 146.1544 T0366.try2-opt2.unpack.gromacs0.pdb.gz 212 0.5373 1.5674 1.5841 3.0991 3.0461 3.2760 3.4133 -0.5200 -4.7310 0.2084 0.2093 -0.2486 0.0191 0.0094 0.0072 1.4020 1.4988 -0.2953 -0.6225 -0.3870 -0.1991 -0.1373 0.0000 0.0000 0.0000 147.5717 T0366.try2-opt1-scwrl.pdb.gz 212 0.5429 1.5635 1.5679 3.0969 3.1141 3.3264 3.4269 -0.4974 -5.5576 0.3630 0.1191 -0.2394 0.2274 0.0094 0.0216 0.9567 1.0268 -0.2924 -0.5848 -0.4027 -0.2126 -0.1382 0.0000 0.0000 0.0000 147.8835 T0366.try1-opt2.unpack.gromacs0.pdb.gz 212 0.5290 1.5730 1.5819 3.1171 3.0812 3.2960 3.4211 -0.4763 -4.9577 0.2220 0.1945 -0.2564 0.0230 0.0000 0.0052 1.3785 1.4928 -0.2884 -0.6149 -0.3880 -0.2008 -0.1272 0.0000 0.0000 0.0000 148.5228 T0366.try7-opt2.pdb.gz 212 0.5479 1.7086 1.6429 3.0419 3.0607 3.2913 3.5138 -0.2541 -5.1245 0.2138 0.1975 -0.4791 0.0183 0.0189 0.0081 1.3113 1.3293 -0.0949 -0.5878 -0.3549 -0.1898 -0.1263 0.0000 0.0000 0.0000 149.8051 T0366.try7-opt2.unpack.pdb.gz 212 0.5479 1.7086 1.6429 3.0419 3.0607 3.2913 3.5138 -0.2541 -5.1245 0.2138 0.1975 -0.4791 0.0183 0.0189 0.0081 1.3113 1.3293 -0.0949 -0.5878 -0.3549 -0.1898 -0.1263 0.0000 0.0000 0.0000 149.8051 T0366.try2-opt2.unpack.gromacs0.repack-nonPC.pdb.gz 212 0.5419 1.5674 1.5841 3.1435 3.0775 3.3020 3.4173 -0.5116 -4.7137 0.2084 0.2093 -0.2486 0.0352 0.0094 0.0072 1.4020 1.4988 -0.3040 -0.5553 -0.3870 -0.1991 -0.1373 0.0000 0.0000 0.0000 150.0186 T0366.try8-opt2.pdb.gz 212 0.5411 1.6959 1.6622 3.0437 3.0578 3.3061 3.5261 -0.3170 -5.1992 0.1804 0.2064 -0.4268 0.0314 0.0377 0.0031 1.2982 1.3473 -0.0952 -0.5860 -0.3592 -0.1848 -0.1236 0.0000 0.0000 0.0000 150.2202 T0366.try8-opt2.unpack.pdb.gz 212 0.5411 1.6959 1.6622 3.0437 3.0578 3.3061 3.5261 -0.3170 -5.1992 0.1804 0.2064 -0.4268 0.0314 0.0377 0.0031 1.2982 1.3473 -0.0952 -0.5860 -0.3592 -0.1848 -0.1236 0.0000 0.0000 0.0000 150.2202 T0366.try1-opt2.unpack.gromacs0.repack-nonPC.pdb.gz 212 0.5306 1.5730 1.5819 3.1528 3.1075 3.3122 3.4298 -0.4753 -4.8189 0.2220 0.1945 -0.2564 0.0288 0.0000 0.0052 1.3785 1.4928 -0.2929 -0.5619 -0.3880 -0.2008 -0.1272 0.0000 0.0000 0.0000 150.9289 T0366.try1-opt2.unpack.gromacs0.repack-nonPC.unpack.pdb.gz 212 0.5306 1.5730 1.5819 3.1528 3.1075 3.3122 3.4298 -0.4753 -4.8189 0.2220 0.1945 -0.2564 0.0288 0.0000 0.0052 1.3785 1.4928 -0.2929 -0.5619 -0.3880 -0.2008 -0.1272 0.0000 0.0000 0.0000 150.9289 T0366.try6-opt2.pdb.gz 212 0.5502 1.6943 1.6236 3.0256 3.0450 3.2867 3.5151 -0.1886 -5.1052 0.6406 0.1895 -0.4679 0.0710 0.0472 0.0208 1.1408 1.1903 -0.0951 -0.5756 -0.3615 -0.1982 -0.1364 0.0000 0.0000 0.0000 151.0742 T0366.try6-opt2.unpack.pdb.gz 212 0.5502 1.6943 1.6236 3.0256 3.0450 3.2867 3.5151 -0.1886 -5.1052 0.6406 0.1895 -0.4679 0.0710 0.0472 0.0208 1.1408 1.1903 -0.0951 -0.5756 -0.3615 -0.1982 -0.1364 0.0000 0.0000 0.0000 151.0742 dimer-try3-1tp5A.pdb.gz 212 0.5357 1.5004 1.5433 3.0944 3.1359 3.3555 3.5020 0.5459 -5.4575 0.3420 0.1051 -0.2811 0.0327 0.0000 0.0108 1.1512 1.2517 -0.0603 -0.5687 -0.3783 -0.1857 -0.1285 0.0000 0.0000 0.0000 152.0212 T0366.try12-opt2.pdb.gz 212 0.5362 1.6304 1.5985 3.0570 3.0368 3.3266 3.5252 -0.3081 -5.4271 0.2015 0.1800 -0.4817 0.0472 0.0283 0.0046 1.3202 1.4027 0.0859 -0.4881 -0.3552 -0.1768 -0.1138 0.0000 0.0000 0.0000 152.2764 T0366.try12-opt2.unpack.pdb.gz 212 0.5362 1.6304 1.5985 3.0570 3.0368 3.3266 3.5252 -0.3081 -5.4271 0.2015 0.1800 -0.4817 0.0472 0.0283 0.0046 1.3202 1.4027 0.0859 -0.4881 -0.3552 -0.1768 -0.1138 0.0000 0.0000 0.0000 152.2764 T0366.try7-opt1.pdb.gz 212 0.5510 1.7140 1.6439 3.0533 3.0637 3.2862 3.5121 -0.2453 -4.7245 0.2576 0.2056 -0.4548 0.0300 0.0283 0.0095 1.3144 1.3250 -0.0945 -0.5928 -0.3520 -0.1871 -0.1234 0.0000 0.0000 0.0000 153.2261 T0366.try1-opt1-scwrl.pdb.gz 212 0.5391 1.5384 1.5570 3.1222 3.1538 3.3725 3.4500 -0.3765 -5.4437 0.3531 0.0992 -0.2712 0.2618 0.0000 0.0100 1.1063 1.2203 -0.2451 -0.5448 -0.3844 -0.1918 -0.1286 0.0000 0.0000 0.0000 153.6633 T0366.try12-opt1.pdb.gz 212 0.5364 1.6363 1.5895 3.0819 3.0539 3.3315 3.5380 -0.2673 -5.2471 0.2087 0.1845 -0.5014 0.0684 0.0283 0.0048 1.3197 1.3998 0.0858 -0.5049 -0.3517 -0.1757 -0.1133 0.0000 0.0000 0.0000 154.5622 T0366.try10-opt2.pdb.gz 212 0.5346 1.6438 1.6125 3.1247 3.0864 3.3275 3.4989 -0.4890 -5.1628 0.1996 0.2116 -0.4267 0.0396 0.0330 0.0073 1.3262 1.4089 0.2282 -0.5111 -0.3433 -0.1944 -0.1307 0.0000 0.0000 0.0000 154.6856 T0366.try10-opt2.unpack.pdb.gz 212 0.5346 1.6438 1.6125 3.1247 3.0864 3.3275 3.4989 -0.4890 -5.1628 0.1996 0.2116 -0.4267 0.0396 0.0330 0.0073 1.3262 1.4089 0.2282 -0.5111 -0.3433 -0.1944 -0.1307 0.0000 0.0000 0.0000 154.6856 T0366.try8-opt1.pdb.gz 212 0.5368 1.7010 1.6542 3.1001 3.0770 3.3086 3.5207 -0.2606 -4.8266 0.2416 0.2134 -0.4296 0.0367 0.0519 0.0034 1.2951 1.3472 -0.0893 -0.5464 -0.3403 -0.1784 -0.1226 0.0000 0.0000 0.0000 154.7190 T0366.try7-opt2.repack-nonPC.pdb.gz 212 0.5458 1.7086 1.6429 3.1377 3.1137 3.3188 3.5292 -0.2135 -4.8226 0.2138 0.1975 -0.4791 0.0345 0.0189 0.0081 1.3113 1.3293 -0.0990 -0.5693 -0.3549 -0.1898 -0.1263 0.0000 0.0000 0.0000 154.7255 T0366.try8-opt2.repack-nonPC.pdb.gz 212 0.5354 1.6959 1.6622 3.1465 3.0919 3.3163 3.5266 -0.2225 -4.8135 0.1804 0.2064 -0.4268 0.0386 0.0377 0.0031 1.2982 1.3473 -0.0929 -0.5631 -0.3592 -0.1848 -0.1236 0.0000 0.0000 0.0000 154.9159 T0366.try6-opt2.repack-nonPC.pdb.gz 212 0.5388 1.6943 1.6236 3.1177 3.1040 3.3134 3.5268 -0.1281 -4.6951 0.6406 0.1895 -0.4679 0.0452 0.0472 0.0208 1.1408 1.1903 -0.1057 -0.5811 -0.3615 -0.1982 -0.1364 0.0000 0.0000 0.0000 155.4450 T0366.try5-opt2.pdb.gz 212 0.5577 1.5897 1.6157 2.9939 3.0263 3.2907 3.4587 0.0019 -5.5145 0.4093 0.1198 -0.3575 0.1344 0.0849 0.0083 1.1741 1.2612 0.7118 -0.5991 -0.3890 -0.2070 -0.1278 0.0000 0.0000 0.0000 155.6129 T0366.try5-opt2.unpack.pdb.gz 212 0.5577 1.5897 1.6157 2.9939 3.0263 3.2907 3.4587 0.0019 -5.5145 0.4093 0.1198 -0.3575 0.1344 0.0849 0.0083 1.1741 1.2612 0.7118 -0.5991 -0.3890 -0.2070 -0.1278 0.0000 0.0000 0.0000 155.6129 T0366.try11-opt2.pdb.gz 212 0.5218 1.6343 1.5995 3.0755 3.0643 3.3326 3.5317 -0.3719 -5.1661 0.2376 0.1801 -0.4607 0.0694 0.0566 0.0074 1.2847 1.3525 0.1091 -0.4860 -0.3395 -0.1724 -0.1119 0.0000 0.0000 0.0000 155.7780 T0366.try11-opt2.unpack.pdb.gz 212 0.5218 1.6343 1.5995 3.0755 3.0643 3.3326 3.5317 -0.3719 -5.1661 0.2376 0.1801 -0.4607 0.0694 0.0566 0.0074 1.2847 1.3525 0.1091 -0.4860 -0.3395 -0.1724 -0.1119 0.0000 0.0000 0.0000 155.7780 T0366.try3-opt2.pdb.gz 212 0.5629 1.6215 1.6463 3.0006 3.0376 3.2956 3.4566 -0.1160 -5.4477 0.4245 0.1129 -0.3380 0.1163 0.0943 0.0081 1.1723 1.2577 0.6998 -0.5753 -0.3940 -0.2116 -0.1284 0.0000 0.0000 0.0000 155.8995 T0366.try3-opt2.unpack.pdb.gz 212 0.5629 1.6215 1.6463 3.0006 3.0376 3.2956 3.4566 -0.1160 -5.4477 0.4245 0.1129 -0.3380 0.1163 0.0943 0.0081 1.1723 1.2577 0.6998 -0.5753 -0.3940 -0.2116 -0.1284 0.0000 0.0000 0.0000 155.8995 T0366.try7-opt2.unpack.gromacs0.pdb.gz 212 0.5504 1.6995 1.6319 3.0506 3.0878 3.2983 3.5179 -0.2578 -4.5029 0.1672 0.2725 -0.4376 0.0061 0.0142 0.0333 1.4149 1.4590 -0.0829 -0.5890 -0.3477 -0.1853 -0.1251 0.0000 0.0000 0.0000 156.3737 T0366.try8-opt1-scwrl.pdb.gz 212 0.5486 1.7022 1.6546 3.1637 3.0961 3.3086 3.5158 -0.2173 -5.1857 0.2419 0.2132 -0.4296 0.1325 0.0566 0.0033 1.2931 1.3472 -0.0803 -0.5431 -0.3403 -0.1785 -0.1226 0.0000 0.0000 0.0000 156.5323 T0366.try12-opt2.repack-nonPC.pdb.gz 212 0.5386 1.6304 1.5985 3.1291 3.0912 3.3753 3.5542 -0.2898 -5.2322 0.2015 0.1800 -0.4817 0.0616 0.0283 0.0046 1.3202 1.4027 0.0768 -0.4927 -0.3552 -0.1768 -0.1138 0.0000 0.0000 0.0000 156.5409 T0366.try5-opt1.pdb.gz 212 0.5632 1.5864 1.6186 3.0150 3.0355 3.2929 3.4600 0.0009 -5.4526 0.4207 0.1134 -0.3575 0.1405 0.0849 0.0082 1.1709 1.2599 0.7072 -0.5740 -0.3887 -0.2057 -0.1277 0.0000 0.0000 0.0000 156.7998 T0366.try7-opt1-scwrl.pdb.gz 212 0.5428 1.7140 1.6439 3.1442 3.1356 3.3230 3.5175 -0.2086 -5.0873 0.2576 0.2056 -0.4548 0.1404 0.0283 0.0095 1.3144 1.3250 -0.0919 -0.5522 -0.3520 -0.1871 -0.1234 0.0000 0.0000 0.0000 157.1794 T0366.try8-opt2.unpack.gromacs0.pdb.gz 212 0.5424 1.6879 1.6639 3.0710 3.0910 3.3139 3.5289 -0.3186 -4.6103 0.1636 0.2693 -0.4243 0.0049 0.0094 0.0253 1.4218 1.4754 -0.0885 -0.5713 -0.3435 -0.1836 -0.1144 0.0000 0.0000 0.0000 157.2168 T0366.try10-opt2.repack-nonPC.pdb.gz 212 0.5564 1.6438 1.6125 3.1535 3.1526 3.3279 3.4935 -0.4807 -4.9619 0.1996 0.2116 -0.4267 0.0328 0.0330 0.0073 1.3262 1.4089 0.2264 -0.5299 -0.3433 -0.1944 -0.1307 0.0000 0.0000 0.0000 157.5206 T0366.try12-opt1-scwrl.pdb.gz 212 0.5565 1.6363 1.5895 3.1481 3.1058 3.3704 3.5554 -0.2655 -5.5388 0.2088 0.1845 -0.5014 0.1732 0.0283 0.0048 1.3197 1.3998 0.0887 -0.5441 -0.3517 -0.1757 -0.1133 0.0000 0.0000 0.0000 158.0379 T0366.try6-opt1.pdb.gz 212 0.5546 1.7164 1.6505 3.1006 3.0939 3.3130 3.5227 -0.1584 -4.9844 0.6901 0.2040 -0.4735 0.1112 0.1038 0.0278 1.1492 1.1928 -0.1045 -0.5204 -0.3590 -0.1897 -0.1243 0.0000 0.0000 0.0000 158.0790 T0366.try10-opt1.pdb.gz 212 0.5341 1.6551 1.6136 3.1504 3.1151 3.3229 3.4963 -0.5216 -4.8799 0.2183 0.2161 -0.4317 0.0627 0.0519 0.0076 1.3267 1.4094 0.2151 -0.5380 -0.3275 -0.1835 -0.1279 0.0000 0.0000 0.0000 158.3170 T0366.try6-opt2.unpack.gromacs0.pdb.gz 212 0.5519 1.6865 1.6198 3.0598 3.0701 3.2951 3.5154 -0.1908 -4.2364 0.3083 0.2646 -0.4265 0.0092 0.0189 0.0532 1.4107 1.4575 -0.0868 -0.5771 -0.3537 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