# 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 + 20 * 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 T0311.try5-opt2.pdb.gz 97 0.5354 1.5012 1.5577 2.9061 2.8542 3.1450 3.4237 -0.7240 -6.7212 0.1700 0.1091 -0.1692 0.0856 0.0103 0.0190 -0.3345 -0.3796 -0.3776 -0.9559 -0.7857 -0.5953 -0.0419 0.0000 0.0000 0.0000 0.0000 123.7379 T0311.try5-opt1.pdb.gz 97 0.5355 1.5028 1.5730 2.9141 2.8681 3.1726 3.4283 -0.6669 -6.5229 0.1813 0.1188 -0.1656 0.0749 0.0206 0.0260 -0.2986 -0.3640 -0.3629 -0.9283 -0.7383 -0.5709 -0.0415 0.0000 0.0000 0.0000 0.0000 127.2853 T0311.try7-opt2.pdb.gz 97 0.5190 1.4955 1.5514 2.9140 2.8693 3.1653 3.4757 -0.7106 -6.6491 0.1451 0.1554 -0.1806 0.1188 0.0309 0.1217 -0.3486 -0.4028 -0.3982 -0.9564 -0.8078 -0.5901 -0.0478 0.0000 0.0000 0.0000 0.0000 130.4509 T0311.try5-opt1-scwrl.pdb.gz 97 0.5596 1.5028 1.5730 3.0306 2.9205 3.2311 3.4674 -0.6570 -6.8702 0.1813 0.1188 -0.1656 0.1586 0.0206 0.0260 -0.2986 -0.3640 -0.3629 -0.9433 -0.6957 -0.5709 -0.0415 0.0000 0.0000 0.0000 0.0000 131.3836 T0311.try5-opt2.repack-nonPC.pdb.gz 97 0.5653 1.5012 1.5577 2.9600 2.9206 3.2368 3.4642 -0.6720 -6.5964 0.1700 0.1091 -0.1692 0.0833 0.0103 0.0190 -0.3345 -0.3796 -0.3776 -0.7825 -0.7207 -0.5953 -0.0419 0.0000 0.0000 0.0000 0.0000 132.3819 T0311.try7-opt1.pdb.gz 97 0.5329 1.5024 1.5735 2.9362 2.8908 3.1796 3.4850 -0.7083 -6.7314 0.1494 0.1602 -0.1836 0.1538 0.0619 0.1254 -0.2980 -0.3525 -0.3486 -0.9569 -0.7670 -0.5833 -0.0461 0.0000 0.0000 0.0000 0.0000 133.0687 T0311.try5-opt2.gromacs0.pdb.gz 97 0.5397 1.5119 1.5984 2.9631 2.8714 3.1603 3.4338 -0.7223 -5.3687 0.1516 0.2054 -0.1369 0.0289 0.0309 0.0161 0.0106 -0.1312 -0.1269 -0.9388 -0.7695 -0.5752 -0.0457 0.0000 0.0000 0.0000 0.0000 134.2235 T0311.try4-opt2.pdb.gz 97 0.5200 1.4817 1.5749 2.9065 2.9042 3.2076 3.4791 -0.2933 -6.8738 0.1729 0.1177 -0.1849 0.0565 0.0103 0.0195 -0.2808 -0.3478 -0.3453 -0.2903 -0.7880 -0.5984 -0.0506 0.0000 0.0000 0.0000 0.0000 138.3561 T0311.try4-opt1.pdb.gz 97 0.5175 1.4804 1.5846 2.9273 2.9115 3.2070 3.4791 -0.2940 -6.8189 0.1772 0.1146 -0.1849 0.0633 0.0103 0.0198 -0.2809 -0.3475 -0.3450 -0.2800 -0.7862 -0.5969 -0.0495 0.0000 0.0000 0.0000 0.0000 139.5085 T0311.try7-opt2.repack-nonPC.pdb.gz 97 0.5580 1.4955 1.5514 3.0029 2.9611 3.2430 3.5034 -0.6995 -6.5284 0.1451 0.1554 -0.1806 0.1246 0.0309 0.1217 -0.3486 -0.4028 -0.3982 -0.8155 -0.7033 -0.5901 -0.0478 0.0000 0.0000 0.0000 0.0000 139.5921 T0311.try2-opt2.pdb.gz 97 0.5226 1.4807 1.5923 2.9202 2.9095 3.2139 3.4828 -0.2771 -6.7794 0.1786 0.1157 -0.1849 0.0678 0.0103 0.0204 -0.2809 -0.3475 -0.3450 -0.2683 -0.7863 -0.5968 -0.0497 0.0000 0.0000 0.0000 0.0000 140.1964 T0311.try7-opt1-scwrl.pdb.gz 97 0.5691 1.5024 1.5735 3.0463 2.9310 3.2464 3.5126 -0.6804 -6.7019 0.1494 0.1602 -0.1836 0.2859 0.0619 0.1254 -0.2980 -0.3525 -0.3486 -0.9519 -0.7147 -0.5833 -0.0461 0.0000 0.0000 0.0000 0.0000 140.4136 T0311.try2-opt1.pdb.gz 97 0.5365 1.4869 1.6043 2.9541 2.9168 3.2670 3.4947 -0.2607 -6.5876 0.1968 0.1091 -0.1819 0.1044 0.0206 0.0189 -0.2722 -0.3400 -0.3375 -0.3308 -0.7241 -0.5873 -0.0489 0.0000 0.0000 0.0000 0.0000 142.9597 T0311.try4-opt2.repack-nonPC.pdb.gz 97 0.5807 1.4817 1.5749 2.9522 2.9720 3.3030 3.5293 -0.2156 -6.8008 0.1729 0.1177 -0.1849 0.0610 0.0103 0.0195 -0.2808 -0.3478 -0.3453 -0.2877 -0.7226 -0.5984 -0.0506 0.0000 0.0000 0.0000 0.0000 143.9776 T0311.try7-opt2.gromacs0.pdb.gz 97 0.5275 1.5117 1.5987 2.9682 2.8883 3.1797 3.4726 -0.7016 -4.5934 0.4763 0.2491 -0.1434 0.0497 0.1134 0.0762 -0.0122 -0.1019 -0.0979 -0.9400 -0.7671 -0.5528 -0.0451 0.0000 0.0000 0.0000 0.0000 144.7852 T0311.try4-opt2.gromacs0.pdb.gz 97 0.5189 1.5089 1.6119 2.9561 2.9359 3.2253 3.4854 -0.2902 -5.4099 0.1377 0.1862 -0.1408 0.0199 0.0206 0.0047 0.0444 -0.0630 -0.0629 -0.2541 -0.7639 -0.5913 -0.0471 0.0000 0.0000 0.0000 0.0000 149.8115 T0311.try2-opt2.repack-nonPC.pdb.gz 97 0.5811 1.4807 1.5923 2.9617 2.9740 3.3161 3.5294 -0.2029 -6.7127 0.1786 0.1157 -0.1849 0.0636 0.0103 0.0204 -0.2809 -0.3475 -0.3450 -0.0354 -0.7304 -0.5968 -0.0497 0.0000 0.0000 0.0000 0.0000 150.0880 T0311.try2-opt2.gromacs0.pdb.gz 97 0.5303 1.5129 1.5942 2.9761 2.9419 3.2239 3.4903 -0.2753 -5.3864 0.1310 0.1874 -0.1377 0.0209 0.0206 0.0050 0.0358 -0.0724 -0.0722 -0.2129 -0.7840 -0.5856 -0.0460 0.0000 0.0000 0.0000 0.0000 151.2951 T0311.try4-opt1-scwrl.pdb.gz 97 0.5674 1.4804 1.5846 3.0181 3.0055 3.3001 3.5213 -0.2465 -6.9101 0.1772 0.1146 -0.1849 0.1693 0.0103 0.0198 -0.2809 -0.3475 -0.3450 -0.0674 -0.7376 -0.5969 -0.0495 0.0000 0.0000 0.0000 0.0000 151.3603 T0311.try2-opt1-scwrl.pdb.gz 97 0.5667 1.4869 1.6043 3.0154 3.0016 3.3159 3.5325 -0.2157 -6.8171 0.1968 0.1091 -0.1819 0.2558 0.0206 0.0189 -0.2722 -0.3400 -0.3375 -0.1259 -0.7236 -0.5873 -0.0489 0.0000 0.0000 0.0000 0.0000 153.0221 fromTry1cTermRotAndCap.renum.pdb 97 0.6290 1.6083 1.6854 3.0963 3.1056 3.3395 3.4577 -0.7356 -6.3230 0.1029 0.0940 -0.1553 0.7697 0.1237 0.0156 -0.2998 -0.3523 -0.3539 -0.8707 -0.7733 -0.6230 -0.0397 0.0000 0.0000 0.0000 0.0000 154.3469 fromTry4breakatS75.renum.pdb 97 0.5627 1.5541 1.6630 3.1371 2.9999 3.2366 3.4572 -0.7580 -6.5535 0.1727 0.1178 -0.1691 0.9680 0.0722 0.0195 -0.2546 -0.3203 -0.3212 -0.3664 -0.7596 -0.5885 -0.0406 0.0000 0.0000 0.0000 0.0000 163.9774 T0311.try6-opt2.pdb.gz 97 0.4880 1.5186 1.6063 2.8734 2.8697 3.2444 3.5263 0.3160 -6.8072 0.1271 0.1108 -0.1840 0.0559 0.0000 0.0211 -0.3184 -0.3781 -0.3745 1.9185 -0.8251 -0.6210 -0.0474 0.0000 0.0000 0.0000 0.0000 182.8527 T0311.try6-opt1.pdb.gz 97 0.5148 1.5199 1.6020 2.8927 2.8855 3.2640 3.5325 0.3903 -6.7901 0.1333 0.1134 -0.1840 0.0559 0.0103 0.0191 -0.3172 -0.3772 -0.3736 1.9429 -0.7854 -0.6048 -0.0467 0.0000 0.0000 0.0000 0.0000 185.2654 T0311.try3-opt2.pdb.gz 97 0.5172 1.5163 1.5941 2.9157 2.8902 3.2626 3.5335 0.4175 -6.8428 0.1300 0.1129 -0.1715 0.0629 0.0000 0.0182 -0.2671 -0.3289 -0.3260 1.9765 -0.7754 -0.6007 -0.0461 0.0000 0.0000 0.0000 0.0000 186.6635 T0311.try3-opt1.pdb.gz 97 0.5139 1.5196 1.5916 2.9249 2.9187 3.3022 3.5467 0.4882 -6.6650 0.1370 0.1150 -0.1738 0.0934 0.0000 0.0229 -0.2332 -0.3122 -0.3086 2.0143 -0.7477 -0.5964 -0.0460 0.0000 0.0000 0.0000 0.0000 190.9874 T0311.try6-opt1-scwrl.pdb.gz 97 0.5593 1.5199 1.6020 3.0093 2.9359 3.2897 3.5585 0.4673 -6.8449 0.1333 0.1134 -0.1840 0.1968 0.0103 0.0191 -0.3172 -0.3772 -0.3736 1.9271 -0.7589 -0.6048 -0.0467 0.0000 0.0000 0.0000 0.0000 191.7214 T0311.try6-opt2.gromacs0.pdb.gz 97 0.4926 1.5254 1.6274 2.9312 2.8949 3.2565 3.5330 0.3184 -5.4125 0.1168 0.2113 -0.1582 0.0104 0.0000 0.0150 -0.0479 -0.1234 -0.1211 1.8802 -0.8101 -0.5839 -0.0443 0.0000 0.0000 0.0000 0.0000 192.8848 T0311.try3-opt1-scwrl.pdb.gz 97 0.5630 1.5196 1.5916 3.0000 2.9523 3.2976 3.5710 0.5203 -6.7921 0.1370 0.1150 -0.1738 0.1642 0.0000 0.0229 -0.2332 -0.3122 -0.3086 1.9861 -0.6989 -0.5964 -0.0460 0.0000 0.0000 0.0000 0.0000 194.0973 T0311.try3-opt2.gromacs0.pdb.gz 97 0.5148 1.5210 1.6170 2.9745 2.9023 3.2805 3.5386 0.4169 -5.4795 0.1264 0.2003 -0.1453 0.0058 0.0000 0.0162 -0.0362 -0.1099 -0.1077 1.9393 -0.7763 -0.5825 -0.0428 0.0000 0.0000 0.0000 0.0000 195.6791 T0311.try6-opt2.repack-nonPC.pdb.gz 97 0.5468 1.5186 1.6063 2.9346 2.9347 3.3209 3.5550 0.4375 -6.6362 0.1271 0.1108 -0.1840 0.0639 0.0000 0.0211 -0.3184 -0.3781 -0.3745 2.2674 -0.7370 -0.6210 -0.0474 0.0000 0.0000 0.0000 0.0000 195.9242 T0311.try3-opt2.repack-nonPC.pdb.gz 97 0.5593 1.5163 1.5941 2.9620 2.9589 3.3297 3.5712 0.5231 -6.6329 0.1300 0.1129 -0.1715 0.0527 0.0000 0.0182 -0.2671 -0.3289 -0.3260 2.3305 -0.7161 -0.6007 -0.0461 0.0000 0.0000 0.0000 0.0000 198.9888 T0311.try1-opt1-scwrl.pdb.gz 97 0.5649 1.5352 1.5758 3.0520 2.9849 3.2900 3.5419 0.2456 -6.6276 0.1090 0.1006 -0.1587 0.2192 0.0103 0.0135 -0.2603 -0.3385 -0.3366 6.5274 -0.7062 -0.6108 -0.0380 0.0000 0.0000 0.0000 0.0000 286.8946 T0311.try1-opt2.pdb.gz 97 0.5521 1.5355 1.5726 2.9428 2.9245 3.2611 3.5035 0.1893 -6.7462 0.1032 0.0940 -0.1707 0.1072 0.0103 0.0156 -0.3192 -0.3749 -0.3729 7.3242 -0.7876 -0.6230 -0.0397 0.0000 0.0000 0.0000 0.0000 295.2809 T0311.try1-opt2.repack-nonPC.pdb.gz 97 0.5684 1.5355 1.5726 2.9875 2.9892 3.2774 3.5116 0.1903 -6.5445 0.1032 0.0940 -0.1707 0.1144 0.0103 0.0156 -0.3192 -0.3749 -0.3729 7.3025 -0.7208 -0.6230 -0.0397 0.0000 0.0000 0.0000 0.0000 298.8280 T0311.try1-opt2.gromacs0.pdb.gz 97 0.5592 1.5530 1.5746 3.0021 2.9386 3.2710 3.5116 0.1936 -5.5593 0.1227 0.2075 -0.1203 0.0359 0.0619 0.0281 0.0428 -0.1019 -0.0990 7.3683 -0.7386 -0.5758 -0.0365 0.0000 0.0000 0.0000 0.0000 307.1449 T0311.try1-opt1.pdb.gz 97 0.5763 1.5352 1.5758 2.9839 2.9457 3.2884 3.5343 0.2518 -6.3854 0.1090 0.1006 -0.1587 0.1348 0.0103 0.0135 -0.2603 -0.3385 -0.3366 7.6917 -0.7263 -0.6108 -0.0380 0.0000 0.0000 0.0000 0.0000 307.9183