# 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 T0383.try5-opt2.pdb.gz 127 0.5452 1.6625 1.6730 2.9879 3.0265 3.5717 3.7663 2.9031 -5.3155 0.3192 0.1034 -0.1550 0.1140 0.0394 0.0245 0.3185 0.2725 0.3253 -0.2249 -0.6840 -0.5247 -0.1782 -0.1666 0.0000 0.0000 0.0000 152.6242 T0383.try1-opt2.pdb.gz 127 0.5371 1.6937 1.6413 3.0709 3.0369 3.6159 3.8022 4.2337 -4.6116 0.4333 0.1211 -0.1186 0.2427 0.1654 0.0406 0.5137 0.5364 0.5408 -0.2246 -0.5231 -0.4529 -0.2658 -0.2488 0.0000 0.0000 0.0000 155.8100 T0383.try4-opt2.pdb.gz 127 0.5175 1.6825 1.6206 3.1363 3.0647 3.6719 3.8577 4.8183 -4.6181 0.3552 0.1406 -0.1638 0.2246 0.1339 0.0770 0.2766 0.3139 0.3269 -0.2263 -0.6737 -0.4975 -0.2790 -0.2543 0.0000 0.0000 0.0000 156.3556 T0383.try1-opt2.repack-nonPC.pdb.gz 127 0.5507 1.6937 1.6413 3.1603 3.0472 3.6446 3.8193 4.2574 -4.3037 0.4333 0.1211 -0.1186 0.1713 0.1654 0.0406 0.5137 0.5364 0.5408 -0.2261 -0.5328 -0.4529 -0.2658 -0.2488 0.0000 0.0000 0.0000 158.1737 T0383.try5-opt2.repack-nonPC.pdb.gz 127 0.5927 1.6625 1.6730 3.1064 3.0921 3.6097 3.7992 3.0308 -5.0617 0.3192 0.1034 -0.1550 0.0790 0.0394 0.0245 0.3185 0.2725 0.3253 -0.2251 -0.6143 -0.5247 -0.1782 -0.1666 0.0000 0.0000 0.0000 158.3333 T0383.try7-opt2.pdb.gz 127 0.5440 1.6838 1.7432 3.1137 3.1169 3.6055 3.8350 2.5045 -4.9005 0.4501 0.1288 -0.1481 0.1456 0.0236 0.0247 0.5299 0.5248 0.5448 -0.1871 -0.6136 -0.4316 -0.2042 -0.1971 0.0000 0.0000 0.0000 159.1173 T0383.try3-opt2.pdb.gz 127 0.5641 1.6403 1.7588 2.9413 2.9587 3.6806 3.9553 2.8854 -6.3574 0.2125 0.0832 -0.1792 0.0682 0.0079 0.0128 0.1807 0.1559 0.2232 -0.3121 -0.7785 -0.6116 -0.0618 -0.0559 0.0000 0.0000 0.0000 160.0498 T0383.try5-opt2.gromacs0.pdb.gz 127 0.5492 1.6631 1.6722 3.0198 3.0350 3.5805 3.7670 2.9029 -4.2440 0.2282 0.2096 -0.1011 0.0252 0.0236 0.0121 0.7172 0.6979 0.7321 -0.2248 -0.6746 -0.5015 -0.1740 -0.1625 0.0000 0.0000 0.0000 160.6397 T0383.try4-opt2.repack-nonPC.pdb.gz 127 0.5355 1.6825 1.6206 3.2167 3.1418 3.7168 3.8722 4.7990 -4.3426 0.3552 0.1406 -0.1638 0.1649 0.1339 0.0770 0.2766 0.3139 0.3269 -0.2263 -0.5890 -0.4975 -0.2790 -0.2543 0.0000 0.0000 0.0000 160.6847 T0383.try3-opt2.repack-nonPC.pdb.gz 127 0.5645 1.6403 1.7588 3.0079 3.0058 3.7108 3.9709 2.9678 -6.3563 0.2125 0.0832 -0.1792 0.0444 0.0079 0.0128 0.1807 0.1559 0.2232 -0.3115 -0.7465 -0.6116 -0.0618 -0.0559 0.0000 0.0000 0.0000 162.3891 T0383.try6-opt2.pdb.gz 127 0.5296 1.6982 1.6388 3.1859 3.2127 3.7573 3.9227 4.4676 -4.6815 0.5194 0.1160 -0.1024 0.1138 0.0315 0.0351 0.5506 0.5592 0.5642 -0.2276 -0.5136 -0.4193 -0.2579 -0.2372 0.0000 0.0000 0.0000 163.2025 T0383.try7-opt2.repack-nonPC.pdb.gz 127 0.5572 1.6838 1.7432 3.2099 3.1665 3.6625 3.8862 2.6318 -4.6317 0.4501 0.1288 -0.1481 0.1123 0.0236 0.0247 0.5299 0.5248 0.5448 -0.1847 -0.5354 -0.4316 -0.2042 -0.1971 0.0000 0.0000 0.0000 164.2084 T0383.try1-opt2.gromacs0.pdb.gz 127 0.5473 1.7188 1.6419 3.1066 3.0651 3.6241 3.8044 4.2366 -3.3641 0.2726 0.2345 -0.0570 0.0614 0.0709 0.0373 0.8623 0.8660 0.8764 -0.2243 -0.5226 -0.4369 -0.2559 -0.2355 0.0000 0.0000 0.0000 164.2483 T0383.try4-opt2.gromacs0.pdb.gz 127 0.5275 1.7107 1.6658 3.1846 3.0782 3.6732 3.8550 4.8138 -3.3112 0.3439 0.2530 -0.1014 0.0379 0.0394 0.0610 0.7267 0.7846 0.7773 -0.2278 -0.6534 -0.4742 -0.2706 -0.2543 0.0000 0.0000 0.0000 164.5409 T0383.try5-opt1.pdb.gz 127 0.5803 1.6420 1.6583 3.0487 3.0792 3.6520 3.8227 3.1108 -4.7012 0.3408 0.0856 -0.1366 0.1927 0.0079 0.0139 0.5293 0.4702 0.5256 -0.2247 -0.6156 -0.4889 -0.1569 -0.1577 0.0000 0.0000 0.0000 164.7902 T0383.try2-opt2.pdb.gz 127 0.5649 1.7400 1.7068 3.0609 2.9786 3.6286 3.8532 4.6210 -3.9285 0.4987 0.1173 -0.0420 0.4246 0.2520 0.0399 0.5552 0.5709 0.5797 -0.2269 -0.5352 -0.4277 -0.2626 -0.2461 0.0000 0.0000 0.0000 165.3815 T0383.try5-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5997 1.6631 1.6722 3.1334 3.0743 3.6146 3.7914 3.0112 -4.1664 0.2282 0.2096 -0.1011 0.0185 0.0236 0.0121 0.7172 0.6979 0.7321 -0.2267 -0.5871 -0.5015 -0.1740 -0.1625 0.0000 0.0000 0.0000 165.4132 T0383.try1-opt1-scwrl.pdb.gz 127 0.5476 1.7037 1.6529 3.1364 3.0956 3.6815 3.8312 4.2466 -4.4696 0.4007 0.1054 -0.0839 0.4232 0.2126 0.0346 0.5839 0.6074 0.6139 -0.2268 -0.5219 -0.4318 -0.2534 -0.2355 0.0000 0.0000 0.0000 165.9217 T0383.try6-opt2.repack-nonPC.pdb.gz 127 0.5152 1.6982 1.6388 3.2535 3.2595 3.8206 3.9402 4.5357 -4.6541 0.5194 0.1160 -0.1024 0.1019 0.0315 0.0351 0.5506 0.5592 0.5642 -0.2270 -0.4791 -0.4193 -0.2579 -0.2372 0.0000 0.0000 0.0000 166.1910 T0383.try5-opt1-scwrl.pdb.gz 127 0.5868 1.6420 1.6583 3.1600 3.1280 3.6821 3.8549 3.1576 -5.1338 0.3408 0.0856 -0.1366 0.1924 0.0079 0.0139 0.5293 0.4702 0.5256 -0.2247 -0.5595 -0.4889 -0.1569 -0.1577 0.0000 0.0000 0.0000 166.3502 T0383.try4-opt1.pdb.gz 127 0.5247 1.6781 1.6318 3.2138 3.1484 3.7263 3.8745 4.8075 -4.1461 0.3626 0.1351 -0.1294 0.2608 0.1575 0.0693 0.4902 0.5425 0.5337 -0.2270 -0.6088 -0.4783 -0.2635 -0.2438 0.0000 0.0000 0.0000 166.7382 T0383.try1-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5455 1.7188 1.6419 3.1585 3.0886 3.6517 3.8117 4.2946 -3.1903 0.2726 0.2345 -0.0570 0.0603 0.0709 0.0373 0.8623 0.8660 0.8764 -0.2244 -0.5181 -0.4369 -0.2559 -0.2355 0.0000 0.0000 0.0000 166.9050 T0383.try3-opt1.pdb.gz 127 0.5692 1.6461 1.7538 2.9942 3.0422 3.7495 4.0104 3.1679 -6.1570 0.2295 0.0807 -0.1579 0.0958 0.0079 0.0097 0.3502 0.2801 0.3519 -0.3110 -0.7180 -0.5941 -0.0605 -0.0543 0.0000 0.0000 0.0000 167.5900 T0383.try7-opt2.gromacs0.pdb.gz 127 0.5450 1.6934 1.7335 3.1372 3.1344 3.6107 3.8347 2.5002 -3.8792 0.2337 0.2160 -0.0667 0.0435 0.0236 0.0174 1.1819 1.1455 1.1928 -0.1875 -0.5995 -0.4242 -0.1955 -0.1912 0.0000 0.0000 0.0000 167.8057 T0383.try1-opt1.pdb.gz 127 0.5500 1.7037 1.6529 3.1402 3.0949 3.6824 3.8362 4.2567 -4.1895 0.4007 0.1054 -0.0839 0.4516 0.2126 0.0346 0.5839 0.6074 0.6139 -0.2268 -0.5253 -0.4318 -0.2534 -0.2355 0.0000 0.0000 0.0000 168.0108 T0383.try4-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5475 1.7107 1.6658 3.2507 3.1471 3.7166 3.8902 4.8511 -3.3672 0.3439 0.2530 -0.1014 0.0270 0.0394 0.0610 0.7267 0.7846 0.7773 -0.2280 -0.5719 -0.4742 -0.2706 -0.2543 0.0000 0.0000 0.0000 168.0205 T0383.try2-opt2.repack-nonPC.pdb.gz 127 0.5623 1.7400 1.7068 3.1546 3.0477 3.6636 3.8514 4.6531 -3.7283 0.4987 0.1173 -0.0420 0.3617 0.2520 0.0399 0.5552 0.5709 0.5797 -0.2270 -0.5521 -0.4277 -0.2626 -0.2461 0.0000 0.0000 0.0000 168.3691 T0383.try4-opt1-scwrl.pdb.gz 127 0.5542 1.6781 1.6318 3.2355 3.2017 3.7540 3.8938 4.8238 -4.4181 0.3626 0.1351 -0.1294 0.2915 0.1575 0.0693 0.4902 0.5425 0.5337 -0.2273 -0.5975 -0.4783 -0.2635 -0.2438 0.0000 0.0000 0.0000 168.4235 T0383.try3-opt2.gromacs0.pdb.gz 127 0.5708 1.6541 1.7780 2.9930 2.9813 3.6886 3.9585 2.8801 -5.5963 0.1391 0.1918 -0.1424 0.0175 0.0079 0.0144 0.6629 0.5812 0.6577 -0.3120 -0.7655 -0.5983 -0.0577 -0.0531 0.0000 0.0000 0.0000 168.8105 T0383.try3-opt1-scwrl.pdb.gz 127 0.5746 1.6461 1.7538 3.1074 3.0457 3.7527 4.0351 3.2057 -6.4463 0.2295 0.0807 -0.1579 0.1497 0.0079 0.0097 0.3502 0.2801 0.3519 -0.3118 -0.7009 -0.5941 -0.0605 -0.0543 0.0000 0.0000 0.0000 169.3918 T0383.try7-opt1.pdb.gz 127 0.5591 1.6911 1.7421 3.2372 3.1741 3.6766 3.9082 2.6893 -4.4340 0.5198 0.1124 -0.1171 0.1933 0.0394 0.0167 0.7264 0.7037 0.7320 -0.1884 -0.5507 -0.4175 -0.1988 -0.1909 0.0000 0.0000 0.0000 169.8882 T0383.try7-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5348 1.6934 1.7335 3.2104 3.1656 3.6508 3.8578 2.5936 -3.9693 0.2337 0.2160 -0.0667 0.0314 0.0236 0.0174 1.1819 1.1455 1.1928 -0.1872 -0.5329 -0.4242 -0.1955 -0.1912 0.0000 0.0000 0.0000 169.9223 T0383.try7-opt1-scwrl.pdb.gz 127 0.5565 1.6911 1.7421 3.2561 3.1664 3.6786 3.9062 2.6618 -4.5075 0.5198 0.1124 -0.1171 0.2180 0.0394 0.0167 0.7264 0.7037 0.7320 -0.1873 -0.5180 -0.4175 -0.1988 -0.1909 0.0000 0.0000 0.0000 170.2445 T0383.try3-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5788 1.6541 1.7780 3.0547 3.0264 3.7283 3.9912 2.9852 -5.8758 0.1391 0.1918 -0.1424 0.0160 0.0079 0.0144 0.6629 0.5812 0.6577 -0.3117 -0.7352 -0.5983 -0.0577 -0.0531 0.0000 0.0000 0.0000 170.4550 T0383.try6-opt1.pdb.gz 127 0.5516 1.7120 1.6541 3.2472 3.2867 3.8151 3.9504 4.5385 -4.5379 0.5126 0.1111 -0.1042 0.1734 0.0472 0.0341 0.5473 0.5777 0.5874 -0.2286 -0.4837 -0.4045 -0.2407 -0.2248 0.0000 0.0000 0.0000 171.4915 T0383.try6-opt1-scwrl.pdb.gz 127 0.5451 1.7120 1.6541 3.2472 3.3143 3.8283 3.9507 4.5371 -4.7952 0.5126 0.1111 -0.1042 0.2094 0.0472 0.0341 0.5473 0.5777 0.5874 -0.2286 -0.4646 -0.4045 -0.2407 -0.2248 0.0000 0.0000 0.0000 171.6734 T0383.try6-opt2.gromacs0.pdb.gz 127 0.5305 1.7371 1.6443 3.2235 3.2393 3.7677 3.9301 4.4695 -3.3786 0.3036 0.2235 -0.0954 0.0240 0.0157 0.0224 0.9255 0.9693 0.9562 -0.2279 -0.4963 -0.3929 -0.2503 -0.2193 0.0000 0.0000 0.0000 173.6853 T0383.try2-opt1.pdb.gz 127 0.5712 1.7418 1.7035 3.1323 3.0304 3.6718 3.8732 4.6660 -3.7126 0.4694 0.1131 -0.0282 0.5100 0.2520 0.0445 0.6598 0.7078 0.7018 -0.2269 -0.5017 -0.4041 -0.2525 -0.2233 0.0000 0.0000 0.0000 175.2340 T0383.try6-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5261 1.7371 1.6443 3.2655 3.2869 3.8323 3.9485 4.5317 -3.6101 0.3036 0.2235 -0.0954 0.0236 0.0157 0.0224 0.9255 0.9693 0.9562 -0.2276 -0.4727 -0.3929 -0.2503 -0.2193 0.0000 0.0000 0.0000 175.3436 T0383.try2-opt1-scwrl.pdb.gz 127 0.5720 1.7418 1.7035 3.1663 3.0385 3.6759 3.8813 4.6657 -3.7825 0.4694 0.1131 -0.0282 0.5605 0.2520 0.0445 0.6598 0.7078 0.7018 -0.2269 -0.5214 -0.4041 -0.2525 -0.2233 0.0000 0.0000 0.0000 176.5828 T0383.try2-opt2.gromacs0.pdb.gz 127 0.5720 1.7409 1.7154 3.1043 3.0086 3.6481 3.8622 4.6278 -1.9378 0.3611 0.2799 -0.0088 0.1012 0.1890 0.0758 0.9720 1.0090 1.0036 -0.2272 -0.5316 -0.4143 -0.2590 -0.2419 0.0000 0.0000 0.0000 176.6981 T0383.try2-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5616 1.7409 1.7154 3.1543 3.0490 3.6810 3.8775 4.6716 -2.3132 0.3611 0.2799 -0.0088 0.1013 0.1890 0.0758 0.9720 1.0090 1.0036 -0.2275 -0.5000 -0.4143 -0.2590 -0.2419 0.0000 0.0000 0.0000 177.0383