# 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.try8-opt2.pdb.gz 106 0.6033 1.6355 1.6617 2.9976 3.0654 3.4951 3.7387 1.0716 -5.5600 0.4226 0.1427 -0.0342 0.2767 0.0283 0.0728 0.0303 0.0512 0.0512 -0.4321 -0.6101 -0.4508 -0.1258 -0.1048 0.0000 0.0000 0.0000 161.4806 T0314.try7-opt2.pdb.gz 106 0.5638 1.6594 1.6540 3.0124 3.1463 3.6192 3.8434 1.3601 -5.5985 0.3709 0.1517 -0.0394 0.1804 0.0094 0.0681 0.3317 0.2954 0.2954 -0.5156 -0.6194 -0.4842 -0.1258 -0.0993 0.0000 0.0000 0.0000 164.1040 T0314.try8-opt2.repack-nonPC.pdb.gz 106 0.6169 1.6355 1.6617 3.0741 3.1321 3.5606 3.7742 1.2272 -5.1363 0.4226 0.1427 -0.0342 0.2229 0.0283 0.0728 0.0303 0.0512 0.0512 -0.4437 -0.5360 -0.4508 -0.1258 -0.1048 0.0000 0.0000 0.0000 166.9367 T0314.try7-opt2.repack-nonPC.pdb.gz 106 0.5732 1.6594 1.6540 3.1234 3.2187 3.6860 3.8738 1.4961 -5.3743 0.3709 0.1517 -0.0394 0.1296 0.0094 0.0681 0.3317 0.2954 0.2954 -0.5324 -0.5812 -0.4842 -0.1258 -0.0993 0.0000 0.0000 0.0000 168.9117 T0314.try8-opt1.pdb.gz 106 0.6078 1.6493 1.6731 3.0746 3.1312 3.5238 3.7460 1.1248 -5.2347 0.4484 0.1358 -0.0412 0.3724 0.0377 0.0599 0.4710 0.5011 0.5011 -0.3790 -0.5401 -0.4274 -0.1152 -0.0995 0.0000 0.0000 0.0000 172.5168 T0314.try7-opt1.pdb.gz 106 0.5862 1.6584 1.6277 3.0984 3.1922 3.6696 3.8743 1.4074 -5.3987 0.4220 0.1339 -0.0726 0.2646 0.0189 0.0478 0.5293 0.4995 0.4995 -0.5365 -0.5618 -0.4482 -0.1005 -0.0821 0.0000 0.0000 0.0000 173.7481 T0314.try7-opt2.gromacs0.pdb.gz 106 0.5699 1.6580 1.6529 3.0261 3.1814 3.6148 3.8409 1.3584 -3.8946 0.2413 0.2395 -0.0183 0.0496 0.0000 0.0326 1.3986 1.3978 1.3978 -0.5308 -0.6116 -0.4742 -0.1275 -0.0984 0.0000 0.0000 0.0000 175.9855 T0314.try7-opt1-scwrl.pdb.gz 106 0.5842 1.6584 1.6277 3.1404 3.2270 3.6756 3.8765 1.4271 -5.3304 0.4220 0.1339 -0.0726 0.3645 0.0189 0.0478 0.5293 0.4995 0.4995 -0.5360 -0.5701 -0.4482 -0.1005 -0.0821 0.0000 0.0000 0.0000 177.4882 T0314.try8-opt2.gromacs0.pdb.gz 106 0.6070 1.6754 1.6644 3.0257 3.1108 3.5045 3.7424 1.0756 -3.2995 0.2117 0.2476 0.1399 0.0953 0.0094 0.0428 1.4087 1.4372 1.4372 -0.4357 -0.6170 -0.4384 -0.1188 -0.1012 0.0000 0.0000 0.0000 179.3174 T0314.try8-opt1-scwrl.pdb.gz 106 0.6133 1.6493 1.6731 3.0968 3.1524 3.5562 3.7684 1.0932 -5.2928 0.4484 0.1358 -0.0412 0.6730 0.0377 0.0599 0.4710 0.5011 0.5011 -0.3832 -0.5166 -0.4274 -0.1152 -0.0995 0.0000 0.0000 0.0000 179.6879 T0314.try6-opt2.pdb.gz 106 0.5855 1.6366 1.6441 3.0155 3.0475 3.6176 3.8604 0.3386 -5.5558 0.4662 0.1465 0.0002 0.1873 0.1321 0.1018 0.0716 0.0653 0.0653 9.6944 -0.6866 -0.5377 -0.0790 -0.0422 0.0000 0.0000 0.0000 271.0949 T0314.try6-opt2.repack-nonPC.pdb.gz 106 0.5699 1.6366 1.6441 3.0910 3.1491 3.6799 3.8872 0.4748 -5.5185 0.4662 0.1465 0.0002 0.1261 0.1321 0.1018 0.0716 0.0653 0.0653 9.7321 -0.6552 -0.5377 -0.0790 -0.0422 0.0000 0.0000 0.0000 274.8649 T0314.try6-opt1.pdb.gz 106 0.5699 1.6555 1.6540 3.1040 3.1043 3.6914 3.8877 0.4375 -4.9917 0.4415 0.1426 0.0243 0.2880 0.1415 0.1053 0.4242 0.4330 0.4330 9.7564 -0.6481 -0.5122 -0.0723 -0.0391 0.0000 0.0000 0.0000 283.7840 T0314.try6-opt1-scwrl.pdb.gz 106 0.5866 1.6555 1.6540 3.1633 3.1598 3.6960 3.9103 0.5103 -5.3830 0.4415 0.1426 0.0243 0.3080 0.1415 0.1053 0.4242 0.4330 0.4330 9.8579 -0.5968 -0.5122 -0.0723 -0.0391 0.0000 0.0000 0.0000 286.0763 T0314.try6-opt2.gromacs0.pdb.gz 106 0.5955 1.6638 1.6803 3.0565 3.0641 3.6247 3.8648 0.3441 -3.5622 0.4994 0.2617 0.1098 0.0682 0.1792 0.0691 0.8156 0.8649 0.8649 9.6017 -0.6539 -0.4945 -0.0637 -0.0375 0.0000 0.0000 0.0000 286.1445 T0314.try5-opt2.pdb.gz 106 0.5892 1.7294 1.7806 3.1625 3.1305 3.5272 3.7422 -0.2007 -4.0453 0.5081 0.1897 -0.1439 0.3068 0.0283 0.1844 0.3503 0.2627 0.2627 13.4693 -0.4937 -0.3368 -0.1989 -0.1113 0.0000 0.0000 0.0000 316.0902 T0314.try5-opt2.repack-nonPC.pdb.gz 106 0.6206 1.7294 1.7806 3.1987 3.2024 3.5586 3.7725 -0.1483 -3.6141 0.5081 0.1897 -0.1439 0.1953 0.0283 0.1844 0.3503 0.2627 0.2627 13.4380 -0.5207 -0.3368 -0.1989 -0.1113 0.0000 0.0000 0.0000 318.7460 T0314.try5-opt1.pdb.gz 106 0.6261 1.7346 1.7943 3.2372 3.2050 3.6015 3.7712 -0.1129 -3.7313 0.5617 0.1834 -0.1490 0.4010 0.0189 0.1868 0.5371 0.4534 0.4534 13.6100 -0.4732 -0.3183 -0.1842 -0.1076 0.0000 0.0000 0.0000 328.4462 T0314.try4-opt2.pdb.gz 106 0.6074 1.6841 1.7128 3.0533 3.2202 3.7507 4.0121 1.7755 -5.7577 0.2506 0.1155 -0.0340 0.1213 0.0472 0.0608 0.1552 0.1389 0.1389 14.5534 -0.5810 -0.3905 -0.0347 -0.0347 0.0000 0.0000 0.0000 329.5626 T0314.try2-opt2.pdb.gz 106 0.5994 1.7301 1.7348 3.0828 3.1394 3.6415 3.8368 0.6637 -5.5378 0.2311 0.1192 0.0066 0.1845 0.0660 0.0545 0.3154 0.3559 0.3559 14.9993 -0.5667 -0.4463 -0.0318 -0.0318 0.0000 0.0000 0.0000 331.6943 T0314.try4-opt2.repack-nonPC.pdb.gz 106 0.6070 1.6841 1.7128 3.1302 3.2694 3.7628 4.0013 1.8179 -5.5522 0.2506 0.1155 -0.0340 0.1076 0.0472 0.0608 0.1552 0.1389 0.1389 14.5375 -0.4785 -0.3905 -0.0347 -0.0347 0.0000 0.0000 0.0000 333.0158 T0314.try5-opt1-scwrl.pdb.gz 106 0.6247 1.7346 1.7943 3.2862 3.3130 3.6560 3.7928 -0.1185 -4.2934 0.5617 0.1834 -0.1490 0.6535 0.0189 0.1868 0.5371 0.4534 0.4534 13.5559 -0.4629 -0.3183 -0.1842 -0.1076 0.0000 0.0000 0.0000 333.9864 T0314.try2-opt2.repack-nonPC.pdb.gz 106 0.6227 1.7301 1.7348 3.2041 3.1952 3.6606 3.8369 0.6552 -5.2911 0.2311 0.1192 0.0066 0.1721 0.0660 0.0545 0.3154 0.3559 0.3559 15.0548 -0.5211 -0.4463 -0.0318 -0.0318 0.0000 0.0000 0.0000 337.0193 T0314.try4-opt1.pdb.gz 106 0.6258 1.6972 1.7038 3.1446 3.2998 3.7960 4.0272 1.8283 -5.1882 0.2256 0.1050 0.0755 0.1792 0.0660 0.0434 0.4149 0.3944 0.3944 14.3934 -0.5053 -0.3778 -0.0255 -0.0255 0.0000 0.0000 0.0000 339.0056 T0314.try2-opt1.pdb.gz 106 0.6159 1.7218 1.7271 3.1585 3.2387 3.7375 3.8958 0.8113 -5.2951 0.2178 0.1043 0.0942 0.2146 0.0377 0.0340 0.3640 0.3904 0.3904 15.1839 -0.5515 -0.4382 -0.0227 -0.0227 0.0000 0.0000 0.0000 341.5737 T0314.try2-opt2.gromacs0.pdb.gz 106 0.6018 1.7237 1.7299 3.0923 3.1718 3.6642 3.8449 0.6646 -3.9792 0.3274 0.2383 0.0782 0.0368 0.0377 0.0319 0.7642 0.8990 0.8990 14.9837 -0.5975 -0.4416 -0.0301 -0.0301 0.0000 0.0000 0.0000 341.5956 T0314.try2-opt1-scwrl.pdb.gz 106 0.6269 1.7218 1.7271 3.1681 3.2285 3.7370 3.8991 0.7975 -5.2623 0.2178 0.1043 0.0942 0.2453 0.0377 0.0340 0.3640 0.3904 0.3904 15.1705 -0.5410 -0.4382 -0.0227 -0.0227 0.0000 0.0000 0.0000 342.3546 T0314.try4-opt1-scwrl.pdb.gz 106 0.6227 1.6972 1.7038 3.1603 3.3282 3.8178 4.0302 1.9034 -5.0950 0.2256 0.1050 0.0755 0.2770 0.0660 0.0434 0.4149 0.3944 0.3944 14.3821 -0.4812 -0.3778 -0.0255 -0.0255 0.0000 0.0000 0.0000 342.6860 T0314.try4-opt2.gromacs0.pdb.gz 106 0.6069 1.6826 1.7180 3.1057 3.2545 3.7620 4.0136 1.7839 -3.9669 0.2088 0.2374 0.0692 0.0195 0.0377 0.0300 0.9400 0.9741 0.9741 14.5294 -0.5950 -0.3759 -0.0338 -0.0338 0.0000 0.0000 0.0000 343.0143 T0314.try5-opt2.gromacs0.pdb.gz 106 0.6123 1.7675 1.8310 3.2301 3.1812 3.5708 3.7437 -0.2005 -1.7893 1.4003 0.3347 -0.0162 0.2080 0.0849 0.1343 1.8389 1.7591 1.7591 13.4718 -0.4818 -0.3040 -0.1786 -0.1027 0.0000 0.0000 0.0000 344.2794 T0314.try3-opt2.pdb.gz 106 0.6172 1.6823 1.7599 3.0433 3.1855 3.7771 4.0569 2.3167 -6.2118 0.2230 0.1152 -0.0162 0.1101 0.0472 0.0590 -0.0355 0.0587 0.0587 17.9212 -0.6864 -0.5055 -0.0460 -0.0389 0.0000 0.0000 0.0000 358.4716 T0314.try3-opt2.repack-nonPC.pdb.gz 106 0.6087 1.6823 1.7599 3.1000 3.2688 3.8259 4.0724 2.3475 -6.1057 0.2230 0.1152 -0.0162 0.0714 0.0472 0.0590 -0.0355 0.0587 0.0587 17.9008 -0.6360 -0.5055 -0.0460 -0.0389 0.0000 0.0000 0.0000 361.5365 T0314.try3-opt1.pdb.gz 106 0.6179 1.7041 1.7628 3.0669 3.2123 3.7930 4.0725 2.3924 -5.7482 0.1718 0.1040 -0.0081 0.1264 0.0755 0.0513 0.1595 0.2500 0.2500 17.9727 -0.6201 -0.4663 -0.0277 -0.0211 0.0000 0.0000 0.0000 367.0384 T0314.try3-opt1-scwrl.pdb.gz 106 0.6323 1.7041 1.7628 3.0925 3.2516 3.8247 4.0761 2.4023 -5.9034 0.1718 0.1040 -0.0081 0.1467 0.0755 0.0513 0.1595 0.2500 0.2500 17.9103 -0.5822 -0.4663 -0.0277 -0.0211 0.0000 0.0000 0.0000 368.1334 T0314.try3-opt2.gromacs0.pdb.gz 106 0.6185 1.6888 1.7890 3.0946 3.2110 3.7877 4.0596 2.3179 -4.3841 0.1779 0.2152 0.0776 0.0134 0.0094 0.0331 0.7894 0.9863 0.9863 17.9689 -0.6711 -0.4793 -0.0423 -0.0352 0.0000 0.0000 0.0000 373.9376 T0314.try1-opt2.pdb.gz 106 0.5424 1.6191 1.6786 3.0658 3.0766 3.4849 3.7265 1.5454 -5.3467 0.3611 0.1593 -0.1637 0.2162 0.0566 0.0381 0.5348 0.6430 0.6430 32.9924 -0.4576 -0.3815 -0.0708 -0.0293 0.0000 0.0000 0.0000 509.3251 T0314.try1-opt2.repack-nonPC.pdb.gz 106 0.5450 1.6191 1.6786 3.1847 3.0859 3.5076 3.7240 1.5887 -4.8276 0.3611 0.1593 -0.1637 0.1575 0.0566 0.0381 0.5348 0.6430 0.6430 33.0381 -0.4844 -0.3815 -0.0708 -0.0293 0.0000 0.0000 0.0000 513.4955 T0314.try1-opt2.gromacs0.pdb.gz 106 0.5430 1.6314 1.7136 3.1043 3.0834 3.4929 3.7276 1.5473 -3.9167 0.2326 0.2267 -0.1336 0.0502 0.0189 0.0261 1.0408 1.1839 1.1839 33.0100 -0.4685 -0.3650 -0.0744 -0.0295 0.0000 0.0000 0.0000 517.0134 T0314.try1-opt1.pdb.gz 106 0.5445 1.6599 1.6971 3.0981 3.1006 3.4913 3.7121 1.5247 -4.6329 0.4621 0.1564 -0.1953 0.3626 0.0849 0.0425 0.6906 0.8008 0.8008 33.7932 -0.4529 -0.3584 -0.0631 -0.0268 0.0000 0.0000 0.0000 527.5323 T0314.try1-opt1-scwrl.pdb.gz 106 0.5644 1.6599 1.6971 3.1775 3.1751 3.4896 3.7243 1.5222 -4.8535 0.4621 0.1564 -0.1953 0.6503 0.0849 0.0425 0.6906 0.8008 0.8008 33.7915 -0.4377 -0.3584 -0.0631 -0.0268 0.0000 0.0000 0.0000 535.2541