# cost function cost = # ( 15 * wet6.5(6.5, /log(length)) + 5 * near_backbone(9.65) + 5 * way_back(8.9) + 25 * dry5(5) + 30 * dry6.5(6.5) + 20 * dry8(8) + 5 * dry12(12) + 2 * phobic_fit + 5 * sidechain + 7 * n_ca_c + 10 * bad_peptide + 5 * bystroff + 60 * soft_clashes + 2 * backbone_clashes + 100 * 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 + 1.5 * 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 T0360.try13-opt2.pdb.gz 141 0.5531 1.6176 1.6388 2.8186 2.9441 3.3660 3.6476 0.3994 -6.0246 0.1859 0.1289 -0.1133 0.0162 0.0000 0.0085 -0.0241 0.0572 0.0315 -0.3444 -0.6861 -0.5022 -0.0552 -0.0227 0.0000 0.0000 0.0000 226.6542 T0360.try14-opt2.pdb.gz 141 0.5334 1.5660 1.6036 2.8276 2.9323 3.3759 3.7023 0.4943 -6.2114 0.2385 0.0792 -0.1199 0.0660 0.0142 0.0215 -0.1800 -0.2478 -0.2697 -0.3588 -0.7102 -0.5424 -0.0647 -0.0212 0.0000 0.0000 0.0000 227.1547 T0360.try12-opt2.pdb.gz 141 0.5360 1.5249 1.5971 2.8244 2.9498 3.4002 3.6867 0.5992 -5.7575 0.1840 0.1204 -0.1452 0.0343 0.0142 0.0066 -0.0461 -0.0360 -0.0591 -0.3056 -0.7465 -0.5466 -0.0681 -0.0187 0.0000 0.0000 0.0000 228.3049 T0360.try13-opt1.pdb.gz 141 0.5511 1.6176 1.6440 2.8480 2.9494 3.3746 3.6569 0.4088 -5.9110 0.1868 0.1275 -0.1038 0.0212 0.0000 0.0074 -0.0005 0.0790 0.0534 -0.3521 -0.6671 -0.4999 -0.0556 -0.0226 0.0000 0.0000 0.0000 228.7319 T0360.try14-opt1.pdb.gz 141 0.5374 1.5640 1.6075 2.8452 2.9452 3.3816 3.7054 0.4988 -6.1729 0.2435 0.0799 -0.1179 0.0792 0.0142 0.0232 -0.1835 -0.2516 -0.2734 -0.3555 -0.7030 -0.5407 -0.0636 -0.0209 0.0000 0.0000 0.0000 229.5467 T0360.try8-opt2.pdb.gz 141 0.5545 1.6185 1.6486 2.8541 2.9484 3.3761 3.6571 0.4104 -5.8183 0.1793 0.1350 -0.1136 0.0219 0.0000 0.0098 0.0234 0.1162 0.1041 -0.3493 -0.6608 -0.4979 -0.0560 -0.0229 0.0000 0.0000 0.0000 229.9381 T0360.try12-opt1.pdb.gz 141 0.5325 1.5227 1.6044 2.8274 2.9687 3.4209 3.6963 0.6289 -5.6031 0.1874 0.1298 -0.1452 0.0400 0.0284 0.0064 -0.0458 -0.0359 -0.0586 -0.3053 -0.7421 -0.5472 -0.0677 -0.0181 0.0000 0.0000 0.0000 230.7733 T0360.try10-opt2.pdb.gz 141 0.5269 1.5166 1.5990 2.8334 2.9718 3.4226 3.7007 0.6225 -5.5612 0.1937 0.1309 -0.1340 0.0435 0.0213 0.0092 -0.0722 -0.0544 -0.0785 -0.3044 -0.7372 -0.5461 -0.0657 -0.0184 0.0000 0.0000 0.0000 231.6978 T0360.try14-opt2.gromacs0.pdb.gz 141 0.5392 1.5742 1.6056 2.8712 2.9626 3.3800 3.7041 0.4964 -5.3651 0.1376 0.1877 -0.1172 0.0133 0.0142 0.0107 0.1204 0.1055 0.0674 -0.3576 -0.7093 -0.5403 -0.0643 -0.0200 0.0000 0.0000 0.0000 231.9347 T0360.try13-opt2.gromacs0.pdb.gz 141 0.5508 1.6461 1.6626 2.8563 2.9662 3.3699 3.6476 0.3962 -5.4818 0.1478 0.2174 -0.1318 0.0061 0.0142 0.0068 0.1566 0.2469 0.2244 -0.3389 -0.6647 -0.4883 -0.0542 -0.0214 0.0000 0.0000 0.0000 232.6490 T0360.try5-opt2.pdb.gz 141 0.5381 1.5737 1.6075 2.8349 2.9467 3.3751 3.7057 0.5069 -6.1832 0.2569 0.0805 -0.1211 0.1305 0.0071 0.0262 -0.1752 -0.2206 -0.2358 -0.3586 -0.6908 -0.5462 -0.0641 -0.0208 0.0000 0.0000 0.0000 232.7832 T0360.try13-opt2.repack-nonPC.pdb.gz 141 0.5572 1.6176 1.6388 2.9220 2.9816 3.4032 3.6725 0.4038 -5.7854 0.1859 0.1289 -0.1133 0.0227 0.0000 0.0085 -0.0241 0.0572 0.0315 -0.3514 -0.6426 -0.5022 -0.0552 -0.0227 0.0000 0.0000 0.0000 233.0351 T0360.try14-opt2.repack-nonPC.pdb.gz 141 0.5568 1.5660 1.6036 2.9234 2.9900 3.3991 3.7256 0.5128 -5.9296 0.2385 0.0792 -0.1199 0.0595 0.0142 0.0215 -0.1800 -0.2478 -0.2697 -0.3494 -0.7043 -0.5424 -0.0647 -0.0212 0.0000 0.0000 0.0000 233.3984 T0360.try12-opt2.repack-nonPC.pdb.gz 141 0.5504 1.5249 1.5971 2.9220 3.0197 3.4542 3.7277 0.5994 -5.8941 0.1840 0.1204 -0.1452 0.0334 0.0142 0.0066 -0.0461 -0.0360 -0.0591 -0.3045 -0.7011 -0.5466 -0.0681 -0.0187 0.0000 0.0000 0.0000 233.8396 T0360.try5-opt2.gromacs0.pdb.gz 141 0.5429 1.5677 1.6202 2.8627 2.9684 3.3738 3.7114 0.5063 -5.2389 0.1606 0.2007 -0.1187 0.0321 0.0142 0.0110 0.1013 0.0617 0.0251 -0.3446 -0.6815 -0.5398 -0.0635 -0.0196 0.0000 0.0000 0.0000 234.1323 T0360.try8-opt1.pdb.gz 141 0.5503 1.6376 1.6661 2.9181 2.9843 3.4020 3.6746 0.4566 -5.7364 0.1778 0.1380 -0.1264 0.0300 0.0071 0.0055 0.0711 0.1544 0.1431 -0.3556 -0.6427 -0.5001 -0.0550 -0.0218 0.0000 0.0000 0.0000 234.2884 T0360.try5-opt2.repack-nonPC.pdb.gz 141 0.5556 1.5737 1.6075 2.8932 2.9850 3.4089 3.7308 0.5206 -5.9709 0.2569 0.0805 -0.1211 0.0826 0.0071 0.0262 -0.1752 -0.2206 -0.2358 -0.3530 -0.6969 -0.5462 -0.0641 -0.0208 0.0000 0.0000 0.0000 234.6952 T0360.try4-opt2.pdb.gz 141 0.5468 1.5643 1.6050 2.8783 3.0150 3.4705 3.8160 0.5859 -6.3463 0.2363 0.0748 -0.1221 0.1232 0.0000 0.0142 -0.2083 -0.2257 -0.2810 -0.4145 -0.7570 -0.5816 -0.0540 -0.0228 0.0000 0.0000 0.0000 234.8366 T0360.try8-opt2.gromacs0.pdb.gz 141 0.5569 1.6534 1.6709 2.8979 2.9764 3.3822 3.6585 0.4086 -5.3938 0.1408 0.2225 -0.1060 0.0057 0.0142 0.0072 0.1344 0.2190 0.1991 -0.3458 -0.6548 -0.4841 -0.0547 -0.0212 0.0000 0.0000 0.0000 234.9423 T0360.try10-opt2.repack-nonPC.pdb.gz 141 0.5494 1.5166 1.5990 2.9126 3.0134 3.4583 3.7352 0.6262 -5.7323 0.1937 0.1309 -0.1340 0.0371 0.0213 0.0092 -0.0722 -0.0544 -0.0785 -0.3054 -0.7092 -0.5461 -0.0657 -0.0184 0.0000 0.0000 0.0000 235.0506 T0360.try1-opt2.pdb.gz 141 0.5457 1.6054 1.6245 2.8996 3.0315 3.4580 3.7538 0.7866 -6.3995 0.2316 0.0893 -0.1526 0.0888 0.0142 0.0144 -0.1261 -0.1488 -0.1743 -0.3871 -0.7040 -0.5277 -0.0555 -0.0225 0.0000 0.0000 0.0000 235.2380 T0360.try12-opt2.gromacs0.pdb.gz 141 0.5491 1.5524 1.6414 2.8509 2.9818 3.4055 3.6853 0.5970 -5.1998 0.1724 0.2132 -0.1394 0.0147 0.0142 0.0149 0.1024 0.1475 0.1120 -0.3008 -0.7363 -0.5345 -0.0658 -0.0175 0.0000 0.0000 0.0000 235.3492 T0360.try14-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5597 1.5742 1.6056 2.9119 3.0091 3.4055 3.7263 0.5141 -5.3112 0.1376 0.1877 -0.1172 0.0283 0.0142 0.0107 0.1204 0.1055 0.0674 -0.3541 -0.6977 -0.5403 -0.0643 -0.0200 0.0000 0.0000 0.0000 236.5676 T0360.try10-opt1.pdb.gz 141 0.5363 1.5272 1.6047 2.8891 3.0092 3.4468 3.7114 0.6120 -5.4958 0.2269 0.1516 -0.1306 0.0435 0.0000 0.0148 -0.0773 -0.0591 -0.0817 -0.2997 -0.7145 -0.5338 -0.0651 -0.0180 0.0000 0.0000 0.0000 236.5988 T0360.try13-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5555 1.6461 1.6626 2.9500 2.9934 3.3966 3.6742 0.4071 -5.5650 0.1478 0.2174 -0.1318 0.0157 0.0142 0.0068 0.1566 0.2469 0.2244 -0.3433 -0.6499 -0.4883 -0.0542 -0.0214 0.0000 0.0000 0.0000 236.7595 T0360.try6-opt2.pdb.gz 141 0.5619 1.5181 1.6012 2.8640 2.9742 3.4289 3.7172 0.6029 -5.9999 0.2414 0.0928 -0.1256 0.1362 0.0284 0.0208 -0.1075 -0.1334 -0.2002 -0.3201 -0.7460 -0.5443 -0.0680 -0.0206 0.0000 0.0000 0.0000 236.8044 T0360.try4-opt2.gromacs0.pdb.gz 141 0.5523 1.5773 1.6244 2.9107 3.0373 3.4724 3.8237 0.5894 -5.6268 0.1415 0.2011 -0.0948 0.0301 0.0142 0.0097 0.0441 0.0781 0.0409 -0.4133 -0.7653 -0.5633 -0.0525 -0.0209 0.0000 0.0000 0.0000 237.1440 T0360.try3-opt2.pdb.gz 141 0.5382 1.5076 1.5820 2.8623 3.0368 3.4873 3.7650 2.6140 -6.3638 0.2439 0.0876 -0.1306 0.0939 0.0000 0.0239 -0.2243 -0.2773 -0.3076 -0.4389 -0.7767 -0.6092 -0.0532 -0.0221 0.0000 0.0000 0.0000 237.2544 T0360.try11-opt2.pdb.gz 141 0.5386 1.6149 1.6466 2.7845 2.9367 3.4241 3.7251 1.8140 -6.2030 0.2062 0.1277 -0.1427 0.0392 0.0071 0.0138 -0.3085 -0.3485 -0.3762 0.4556 -0.7873 -0.6401 -0.0301 -0.0083 0.0000 0.0000 0.0000 237.3869 T0360.try8-opt2.repack-nonPC.pdb.gz 141 0.5551 1.6185 1.6486 2.9422 2.9967 3.4282 3.6884 0.4164 -5.4930 0.1793 0.1350 -0.1136 0.0375 0.0000 0.0098 0.0234 0.1162 0.1041 -0.3538 -0.6430 -0.4979 -0.0560 -0.0229 0.0000 0.0000 0.0000 237.4167 T0360.try1-opt2.repack-nonPC.pdb.gz 141 0.5491 1.6054 1.6245 2.9578 3.0544 3.4769 3.7662 0.8355 -6.1439 0.2316 0.0893 -0.1526 0.0566 0.0142 0.0144 -0.1261 -0.1488 -0.1743 -0.3918 -0.6700 -0.5277 -0.0555 -0.0225 0.0000 0.0000 0.0000 237.4311 T0360.try1-opt2.gromacs0.pdb.gz 141 0.5460 1.6299 1.6535 2.9116 3.0491 3.4626 3.7556 0.7871 -5.8062 0.1717 0.1918 -0.1063 0.0245 0.0142 0.0125 0.0776 0.1230 0.1022 -0.3944 -0.7001 -0.5182 -0.0542 -0.0211 0.0000 0.0000 0.0000 237.9290 T0360.try10-opt2.gromacs0.pdb.gz 141 0.5423 1.5530 1.6384 2.8523 2.9867 3.4242 3.7015 0.6188 -5.0532 0.1763 0.2308 -0.1406 0.0190 0.0142 0.0227 0.1068 0.1535 0.1186 -0.3034 -0.7288 -0.5316 -0.0636 -0.0175 0.0000 0.0000 0.0000 238.0722 T0360.try5-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5665 1.5677 1.6202 2.9473 3.0001 3.4052 3.7359 0.5234 -5.1644 0.1606 0.2007 -0.1187 0.0302 0.0142 0.0110 0.1013 0.0617 0.0251 -0.3414 -0.6768 -0.5398 -0.0635 -0.0196 0.0000 0.0000 0.0000 238.6518 T0360.try8-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5596 1.6534 1.6709 2.9383 2.9989 3.4103 3.6764 0.4206 -5.2354 0.1408 0.2225 -0.1060 0.0127 0.0142 0.0072 0.1344 0.2190 0.1991 -0.3464 -0.6237 -0.4841 -0.0547 -0.0212 0.0000 0.0000 0.0000 238.7043 T0360.try13-opt1-scwrl.pdb.gz 141 0.5550 1.6176 1.6440 2.9435 2.9875 3.3955 3.6706 0.3830 -6.1725 0.1868 0.1275 -0.1038 0.1388 0.0000 0.0074 -0.0005 0.0790 0.0534 -0.3548 -0.6097 -0.4999 -0.0556 -0.0226 0.0000 0.0000 0.0000 238.7662 T0360.try12-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5613 1.5524 1.6414 2.9065 3.0387 3.4513 3.7268 0.5960 -5.3468 0.1724 0.2132 -0.1394 0.0139 0.0142 0.0149 0.1024 0.1475 0.1120 -0.3027 -0.7156 -0.5345 -0.0658 -0.0175 0.0000 0.0000 0.0000 239.0540 T0360.try11-opt1.pdb.gz 141 0.5386 1.6139 1.6509 2.7970 2.9463 3.4286 3.7311 1.8194 -6.1479 0.2292 0.1281 -0.1443 0.0460 0.0142 0.0143 -0.3040 -0.3438 -0.3714 0.4570 -0.7709 -0.6253 -0.0299 -0.0083 0.0000 0.0000 0.0000 239.3343 T0360.try3-opt2.gromacs0.pdb.gz 141 0.5460 1.5238 1.6002 2.8767 3.0576 3.4937 3.7690 2.6128 -5.6067 0.1623 0.1750 -0.1050 0.0268 0.0142 0.0151 0.0239 0.0029 -0.0371 -0.4404 -0.7615 -0.5881 -0.0509 -0.0207 0.0000 0.0000 0.0000 240.1397 T0360.try4-opt2.repack-nonPC.pdb.gz 141 0.5502 1.5643 1.6050 2.9601 3.0986 3.5104 3.8522 0.6091 -5.9910 0.2363 0.0748 -0.1221 0.0862 0.0000 0.0142 -0.2083 -0.2257 -0.2810 -0.4036 -0.7429 -0.5816 -0.0540 -0.0228 0.0000 0.0000 0.0000 240.2040 T0360.try9-opt2.pdb.gz 141 0.5469 1.6077 1.6482 2.7990 2.9613 3.4494 3.7436 1.8208 -6.1465 0.2345 0.1315 -0.1443 0.0436 0.0071 0.0151 -0.3035 -0.3432 -0.3708 0.4588 -0.7708 -0.6237 -0.0293 -0.0082 0.0000 0.0000 0.0000 240.4515 T0360.try2-opt2.pdb.gz 141 0.5630 1.5392 1.5999 2.8928 2.9733 3.3996 3.7138 0.8356 -6.2176 0.2604 0.1241 -0.0943 0.1315 0.0496 0.0577 -0.1470 -0.1572 -0.2160 -0.3244 -0.6805 -0.5352 -0.0666 -0.0218 0.0000 0.0000 0.0000 240.6063 T0360.try4-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5517 1.5773 1.6244 2.9481 3.0886 3.5026 3.8403 0.5629 -5.6100 0.1415 0.2011 -0.0948 0.0390 0.0142 0.0097 0.0441 0.0781 0.0409 -0.4078 -0.7186 -0.5633 -0.0525 -0.0209 0.0000 0.0000 0.0000 241.1507 T0360.try1-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5560 1.6299 1.6535 2.9513 3.0666 3.4789 3.7677 0.8262 -5.4824 0.1717 0.1918 -0.1063 0.0170 0.0142 0.0125 0.0776 0.1230 0.1022 -0.3956 -0.6710 -0.5182 -0.0542 -0.0211 0.0000 0.0000 0.0000 241.3643 T0360.try10-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5554 1.5530 1.6384 2.9182 3.0381 3.4567 3.7352 0.6295 -5.2373 0.1763 0.2308 -0.1406 0.0172 0.0142 0.0227 0.1068 0.1535 0.1186 -0.3035 -0.7067 -0.5316 -0.0636 -0.0175 0.0000 0.0000 0.0000 241.3778 T0360.try6-opt2.repack-nonPC.pdb.gz 141 0.5565 1.5181 1.6012 2.9262 3.0298 3.4641 3.7404 0.6232 -5.6676 0.2414 0.0928 -0.1256 0.1181 0.0284 0.0208 -0.1075 -0.1334 -0.2002 -0.3113 -0.7052 -0.5443 -0.0680 -0.0206 0.0000 0.0000 0.0000 241.6698 T0360.try6-opt2.gromacs0.pdb.gz 141 0.5616 1.5394 1.6144 2.8953 3.0057 3.4357 3.7197 0.6051 -5.2004 0.2446 0.2105 -0.1175 0.0435 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