# 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 T0353.try3-opt2.pdb.gz 85 0.5469 1.6289 1.6088 3.1127 3.0440 3.5107 3.7343 -0.2955 -4.8462 0.3052 0.1200 -0.1644 0.2151 0.1176 0.0233 0.4367 0.4478 0.4316 -0.0413 -0.4515 -0.4210 -0.2020 -0.1814 0.0000 0.0000 0.0000 153.5929 T0353.try2-opt2.gromacs0.repack-nonPC.pdb.gz 85 0.5584 1.6289 1.6088 3.1898 3.1260 3.5352 3.7469 -0.2352 -4.4312 0.3052 0.1200 -0.1644 0.1985 0.1176 0.0233 0.4367 0.4478 0.4316 -0.0374 -0.4835 -0.4210 -0.2020 -0.1814 0.0000 0.0000 0.0000 158.7351 T0353.try1-opt2.pdb.gz 85 0.5338 1.6269 1.6692 3.1946 3.0942 3.4402 3.6904 -0.4240 -4.8104 0.3450 0.1343 -0.1381 0.1972 0.0706 0.0510 0.3161 0.3684 0.3352 -0.0186 -0.4861 -0.4049 -0.1869 -0.1454 0.0000 0.0000 0.0000 159.9511 T0353.try2-opt2.pdb.gz 85 0.5703 1.5811 1.6327 3.1171 3.0995 3.5610 3.7720 -0.0646 -5.0160 0.2757 0.1078 -0.1948 0.1317 0.0000 0.0179 0.5176 0.5185 0.4931 -0.0051 -0.4300 -0.3853 -0.1765 -0.1303 0.0000 0.0000 0.0000 160.5941 T0353.try3-opt1.pdb.gz 85 0.5485 1.6328 1.6087 3.1951 3.1139 3.5587 3.7415 -0.2686 -4.3992 0.3492 0.1220 -0.1340 0.2908 0.1412 0.0246 0.5208 0.5368 0.5161 -0.0388 -0.4283 -0.3966 -0.1954 -0.1730 0.0000 0.0000 0.0000 163.4004 T0353.try2-opt2.repack-nonPC.pdb.gz 85 0.5587 1.5811 1.6327 3.2171 3.1735 3.6125 3.7791 -0.0266 -4.8876 0.2757 0.1078 -0.1948 0.1261 0.0000 0.0179 0.5176 0.5185 0.4931 -0.0016 -0.4270 -0.3853 -0.1765 -0.1303 0.0000 0.0000 0.0000 164.8662 T0353.try3-opt1-scwrl.pdb.gz 85 0.5912 1.6328 1.6087 3.2518 3.1520 3.5629 3.7657 -0.2382 -5.0648 0.3492 0.1220 -0.1340 0.5076 0.1412 0.0246 0.5208 0.5368 0.5161 -0.0359 -0.4623 -0.3966 -0.1954 -0.1730 0.0000 0.0000 0.0000 166.7672 T0353.try1-opt2.repack-nonPC.pdb.gz 85 0.5590 1.6269 1.6692 3.2431 3.2003 3.5041 3.6999 -0.3525 -4.1454 0.3450 0.1343 -0.1381 0.1613 0.0706 0.0510 0.3161 0.3684 0.3352 -0.0156 -0.4528 -0.4049 -0.1869 -0.1454 0.0000 0.0000 0.0000 167.1311 T0353.try2-opt1.pdb.gz 85 0.5676 1.5969 1.6384 3.1668 3.1393 3.5928 3.7742 -0.0377 -4.6678 0.3231 0.1038 -0.1844 0.2019 0.0000 0.0137 0.6890 0.6700 0.6417 -0.0030 -0.4127 -0.3665 -0.1688 -0.1267 0.0000 0.0000 0.0000 167.9199 T0353.try3-opt2.gromacs0.pdb.gz 85 0.5532 1.6020 1.6259 3.1382 3.0757 3.5003 3.7308 -0.2937 -3.1844 0.1985 0.2479 -0.1129 0.0709 0.0588 0.0250 0.9885 0.9731 0.9379 -0.0416 -0.4295 -0.3834 -0.1812 -0.1575 0.0000 0.0000 0.0000 167.9650 T0353.try1-opt1.pdb.gz 85 0.5616 1.6459 1.6813 3.2531 3.1696 3.4845 3.7125 -0.4039 -4.3594 0.3435 0.1240 -0.1735 0.2495 0.0353 0.0389 0.4273 0.4465 0.4217 -0.0115 -0.4356 -0.3868 -0.1767 -0.1391 0.0000 0.0000 0.0000 168.2508 T0353.try4-opt2.pdb.gz 85 0.5650 1.5830 1.5966 3.0957 3.0718 3.4906 3.8211 1.1127 -4.9495 0.2586 0.1307 -0.2579 0.1338 0.0588 0.0330 0.4385 0.3732 0.3672 0.6529 -0.5065 -0.4319 -0.1435 -0.1176 0.0000 0.0000 0.0000 170.0451 T0353.try1-opt2.gromacs0.pdb.gz 85 0.5283 1.6239 1.6699 3.2743 3.1368 3.4501 3.6937 -0.4135 -3.0794 0.2098 0.2656 -0.1386 0.0582 0.0118 0.0259 0.9980 0.9188 0.8883 -0.0189 -0.4758 -0.3704 -0.1636 -0.1407 0.0000 0.0000 0.0000 172.8237 T0353.try2-opt2.gromacs0.pdb.gz 85 0.5686 1.5861 1.6442 3.1477 3.1279 3.5782 3.7698 -0.0583 -3.4695 0.1608 0.2437 -0.1619 0.0303 0.0000 0.0486 1.0076 0.9343 0.8973 -0.0048 -0.4410 -0.3791 -0.1676 -0.1179 0.0000 0.0000 0.0000 174.4475 T0353.try4-opt2.repack-nonPC.pdb.gz 85 0.5666 1.5830 1.5966 3.1915 3.1383 3.5261 3.8539 1.1045 -4.3892 0.2586 0.1307 -0.2579 0.0739 0.0588 0.0330 0.4385 0.3732 0.3672 0.6553 -0.5190 -0.4319 -0.1435 -0.1176 0.0000 0.0000 0.0000 175.0827 T0353.try1-opt1-scwrl.pdb.gz 85 0.5782 1.6459 1.6813 3.2935 3.2418 3.5395 3.7075 -0.4328 -4.8541 0.3435 0.1240 -0.1735 0.5981 0.0353 0.0389 0.4273 0.4465 0.4217 -0.0153 -0.4277 -0.3868 -0.1767 -0.1391 0.0000 0.0000 0.0000 175.7950 T0353.try1-opt2.gromacs0.repack-nonPC.pdb.gz 85 0.5326 1.6239 1.6699 3.2743 3.2251 3.4945 3.6957 -0.3602 -2.9915 0.2098 0.2656 -0.1386 0.0638 0.0118 0.0259 0.9980 0.9188 0.8883 -0.0173 -0.4253 -0.3704 -0.1636 -0.1407 0.0000 0.0000 0.0000 176.2597 T0353.try2-opt1-scwrl.pdb.gz 85 0.5910 1.5969 1.6384 3.3117 3.1650 3.6366 3.7896 -0.1066 -5.1713 0.3231 0.1038 -0.1844 0.5883 0.0000 0.0137 0.6890 0.6700 0.6417 -0.0058 -0.4000 -0.3665 -0.1688 -0.1267 0.0000 0.0000 0.0000 176.8010 T0353.try4-opt2.gromacs0.pdb.gz 85 0.5667 1.6090 1.5930 3.1415 3.1032 3.4986 3.8182 1.1173 -4.0748 0.2129 0.2270 -0.3109 0.0322 0.0118 0.0344 0.8163 0.6738 0.6750 0.6497 -0.5000 -0.4145 -0.1348 -0.0938 0.0000 0.0000 0.0000 179.3590 T0353.try4-opt1.pdb.gz 85 0.5615 1.6250 1.6089 3.1038 3.1113 3.5653 3.8698 1.2196 -4.4285 0.2519 0.1252 -0.2234 0.2059 0.0471 0.0262 0.4638 0.3989 0.3920 0.6523 -0.4690 -0.4062 -0.1370 -0.0881 0.0000 0.0000 0.0000 180.3801 T0353.try4-opt1-scwrl.pdb.gz 85 0.5585 1.6250 1.6089 3.1731 3.1652 3.6225 3.9188 1.2918 -4.9401 0.2519 0.1252 -0.2234 0.2270 0.0471 0.0262 0.4638 0.3989 0.3920 0.6480 -0.4825 -0.4062 -0.1370 -0.0881 0.0000 0.0000 0.0000 181.4536 T0353.try4-opt2.gromacs0.repack-nonPC.pdb.gz 85 0.5756 1.6090 1.5930 3.1596 3.1864 3.5391 3.8368 1.1128 -3.7234 0.2129 0.2270 -0.3109 0.0303 0.0118 0.0344 0.8163 0.6738 0.6750 0.6496 -0.5087 -0.4145 -0.1348 -0.0938 0.0000 0.0000 0.0000 183.7964