# 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.try11-opt2.pdb.gz 127 0.5934 1.7436 1.8163 3.2130 3.1607 3.6729 3.9413 2.7374 -4.3025 0.5326 0.1314 -0.0851 0.2226 0.0866 0.0261 0.6499 0.7186 0.6825 0.1110 -0.4997 -0.3594 -0.2207 -0.2174 0.0000 0.0000 0.0000 172.6918 T0383.try11-opt2.repack-nonPC.pdb.gz 127 0.5967 1.7436 1.8163 3.3229 3.2231 3.6827 3.9471 2.7651 -3.7404 0.5326 0.1314 -0.0851 0.1527 0.0866 0.0261 0.6499 0.7186 0.6825 0.1307 -0.4464 -0.3594 -0.2207 -0.2174 0.0000 0.0000 0.0000 177.7445 T0383.try11-opt1.pdb.gz 127 0.5925 1.7531 1.8345 3.3030 3.2123 3.6854 3.9544 2.7728 -4.0436 0.5673 0.1244 -0.0291 0.2755 0.0472 0.0208 0.8174 0.9449 0.8980 0.1709 -0.4726 -0.3418 -0.2061 -0.2038 0.0000 0.0000 0.0000 182.1412 T0383.try11-opt1-scwrl.pdb.gz 127 0.5974 1.7531 1.8345 3.3045 3.2305 3.6984 3.9611 2.7582 -4.2112 0.5673 0.1244 -0.0291 0.3074 0.0472 0.0208 0.8174 0.9449 0.8980 0.1721 -0.4590 -0.3418 -0.2061 -0.2038 0.0000 0.0000 0.0000 182.6793 T0383.try11-opt2.gromacs0.pdb.gz 127 0.6013 1.7848 1.8481 3.2468 3.1859 3.6738 3.9408 2.7404 -2.9592 0.2667 0.2587 0.0302 0.0597 0.0394 0.0208 1.3882 1.4426 1.4071 0.1162 -0.5080 -0.3502 -0.2102 -0.2120 0.0000 0.0000 0.0000 183.3660 T0383.try11-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5889 1.7848 1.8481 3.3017 3.2355 3.7100 3.9608 2.7787 -3.0804 0.2667 0.2587 0.0302 0.0608 0.0394 0.0208 1.3882 1.4426 1.4071 0.1220 -0.4875 -0.3502 -0.2102 -0.2120 0.0000 0.0000 0.0000 185.2944 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 3.1858 -0.6136 -0.4316 -0.2042 -0.1971 0.0000 0.0000 0.0000 192.8463 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 3.1928 -0.5354 -0.4316 -0.2042 -0.1971 0.0000 0.0000 0.0000 197.9833 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 3.1915 -0.5995 -0.4242 -0.1955 -0.1912 0.0000 0.0000 0.0000 201.5949 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 3.1845 -0.5507 -0.4175 -0.1988 -0.1909 0.0000 0.0000 0.0000 203.6164 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 3.1847 -0.5329 -0.4242 -0.1955 -0.1912 0.0000 0.0000 0.0000 203.6413 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 3.1941 -0.5180 -0.4175 -0.1988 -0.1909 0.0000 0.0000 0.0000 204.0591 T0383.try9-opt2.pdb.gz 127 0.5509 1.6841 1.7148 3.0478 3.1079 3.6885 3.9756 2.6764 -4.8882 0.4213 0.1443 -0.0836 0.1151 0.0236 0.1042 0.4498 0.4295 0.4603 7.9375 -0.6446 -0.5084 -0.2405 -0.2306 0.0000 0.0000 0.0000 238.6082 T0383.try9-opt2.repack-nonPC.pdb.gz 127 0.5726 1.6841 1.7148 3.2107 3.1930 3.7202 3.9792 2.7113 -4.6262 0.4213 0.1443 -0.0836 0.0914 0.0236 0.1042 0.4498 0.4295 0.4603 7.9611 -0.6390 -0.5084 -0.2405 -0.2306 0.0000 0.0000 0.0000 244.7391 T0383.try9-opt1.pdb.gz 127 0.5595 1.7006 1.7244 3.1665 3.1505 3.7236 3.9868 2.7356 -4.6778 0.4439 0.1415 -0.0794 0.1779 0.0394 0.1009 0.5624 0.5572 0.5902 7.9292 -0.5998 -0.4838 -0.2271 -0.2216 0.0000 0.0000 0.0000 247.1642 T0383.try9-opt1-scwrl.pdb.gz 127 0.5667 1.7006 1.7244 3.2297 3.2405 3.7276 3.9919 2.7079 -4.7769 0.4439 0.1415 -0.0794 0.2580 0.0394 0.1009 0.5624 0.5572 0.5902 7.9337 -0.6069 -0.4838 -0.2271 -0.2216 0.0000 0.0000 0.0000 251.1675 T0383.try9-opt2.gromacs0.pdb.gz 127 0.5572 1.7150 1.7349 3.0714 3.1152 3.6993 3.9737 2.6785 -3.2252 0.3246 0.2676 -0.0257 0.0654 0.1339 0.0702 1.1033 1.0579 1.1039 7.9756 -0.6254 -0.4937 -0.2288 -0.2243 0.0000 0.0000 0.0000 252.1776 T0383.try9-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5508 1.7150 1.7349 3.1924 3.1695 3.7319 3.9877 2.7592 -3.5450 0.3246 0.2676 -0.0257 0.0748 0.1339 0.0702 1.1033 1.0579 1.1039 7.9715 -0.5969 -0.4937 -0.2288 -0.2243 0.0000 0.0000 0.0000 254.3933 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 17.2359 -0.6840 -0.5247 -0.1782 -0.1666 0.0000 0.0000 0.0000 327.2322 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 17.2597 -0.6143 -0.5247 -0.1782 -0.1666 0.0000 0.0000 0.0000 333.1822 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 17.2572 -0.6746 -0.5015 -0.1740 -0.1625 0.0000 0.0000 0.0000 335.4594 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 17.2807 -0.5871 -0.5015 -0.1740 -0.1625 0.0000 0.0000 0.0000 340.4880 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 17.8357 -0.6156 -0.4889 -0.1569 -0.1577 0.0000 0.0000 0.0000 345.3946 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 17.8518 -0.5595 -0.4889 -0.1569 -0.1577 0.0000 0.0000 0.0000 347.1152 T0383.try10-opt2.pdb.gz 127 0.5474 1.7444 1.7716 3.2920 3.2382 3.8552 4.0560 4.8394 -4.9290 0.4518 0.1573 -0.1605 0.2983 0.1024 0.0617 0.3028 0.2895 0.2856 17.5419 -0.4588 -0.2889 -0.0814 -0.0936 0.0000 0.0000 0.0000 373.9247 T0383.try10-opt2.repack-nonPC.pdb.gz 127 0.5341 1.7444 1.7716 3.3902 3.3335 3.8987 4.0503 4.8971 -4.7979 0.4518 0.1573 -0.1605 0.1841 0.1024 0.0617 0.3028 0.2895 0.2856 17.5060 -0.3951 -0.2889 -0.0814 -0.0936 0.0000 0.0000 0.0000 376.1711 T0383.try10-opt2.gromacs0.pdb.gz 127 0.5498 1.7578 1.7492 3.3239 3.2642 3.8587 4.0588 4.8386 -3.1321 0.3045 0.2607 -0.1326 0.0674 0.0315 0.0388 1.1427 1.1663 1.1589 17.5880 -0.4699 -0.2781 -0.0776 -0.0893 0.0000 0.0000 0.0000 384.8157 T0383.try10-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5398 1.7578 1.7492 3.4020 3.3646 3.9034 4.0557 4.8637 -3.2966 0.3045 0.2607 -0.1326 0.0453 0.0315 0.0388 1.1427 1.1663 1.1589 17.5877 -0.4118 -0.2781 -0.0776 -0.0893 0.0000 0.0000 0.0000 387.5729 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 22.6308 -0.7785 -0.6116 -0.0618 -0.0559 0.0000 0.0000 0.0000 389.4787 T0383.try10-opt1.pdb.gz 127 0.5467 1.7795 1.7988 3.3307 3.3699 3.9394 4.1180 4.8949 -4.6743 0.4793 0.1470 -0.1035 0.3995 0.1339 0.0525 0.4418 0.4582 0.4453 18.1150 -0.3918 -0.2726 -0.0700 -0.0792 0.0000 0.0000 0.0000 391.5256 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 22.6134 -0.7465 -0.6116 -0.0618 -0.0559 0.0000 0.0000 0.0000 391.6378 T0383.try10-opt1-scwrl.pdb.gz 127 0.5560 1.7795 1.7988 3.3441 3.3959 3.9801 4.1029 4.9096 -4.7264 0.4793 0.1470 -0.1035 0.4610 0.1339 0.0525 0.4418 0.4582 0.4453 18.0855 -0.3913 -0.2726 -0.0700 -0.0792 0.0000 0.0000 0.0000 393.6249 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 22.6519 -0.7180 -0.5941 -0.0605 -0.0543 0.0000 0.0000 0.0000 397.2190 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 22.6227 -0.7655 -0.5983 -0.0577 -0.0531 0.0000 0.0000 0.0000 398.1574 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 22.6619 -0.7009 -0.5941 -0.0605 -0.0543 0.0000 0.0000 0.0000 399.1294 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 22.6182 -0.7352 -0.5983 -0.0577 -0.0531 0.0000 0.0000 0.0000 399.7546 T0383.try8-opt2.pdb.gz 127 0.5703 1.6308 1.6748 3.0835 3.1322 3.6993 3.9347 2.0506 -5.3931 0.3110 0.1928 -0.0650 0.1188 0.0157 0.1400 0.4116 0.3558 0.3595 25.8177 -0.6247 -0.4935 -0.1123 -0.1046 0.0000 0.0000 0.0000 435.1416 T0383.try8-opt2.repack-nonPC.pdb.gz 127 0.5454 1.6308 1.6748 3.2192 3.2024 3.7733 3.9754 2.1737 -5.2551 0.3110 0.1928 -0.0650 0.0789 0.0157 0.1400 0.4116 0.3558 0.3595 25.8327 -0.6030 -0.4935 -0.1123 -0.1046 0.0000 0.0000 0.0000 439.9197 T0383.try8-opt2.gromacs0.pdb.gz 127 0.5789 1.6361 1.6644 3.1055 3.1762 3.7056 3.9369 2.0576 -3.8627 0.9656 0.2904 -0.0577 0.0558 0.0866 0.1030 1.1632 1.0929 1.0876 25.6916 -0.5936 -0.4665 -0.1047 -0.0880 0.0000 0.0000 0.0000 451.1807 T0383.try8-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5571 1.6361 1.6644 3.1495 3.2019 3.7338 3.9539 2.0996 -4.1254 0.9656 0.2904 -0.0577 0.0771 0.0866 0.1030 1.1632 1.0929 1.0876 25.6498 -0.5785 -0.4665 -0.1047 -0.0880 0.0000 0.0000 0.0000 451.3898 T0383.try8-opt1.pdb.gz 127 0.5546 1.6566 1.6481 3.1346 3.2310 3.8187 4.1085 3.8623 -5.3252 0.2274 0.1978 -0.0461 0.1798 0.0315 0.1290 0.6622 0.5831 0.5800 29.5106 -0.5895 -0.4881 -0.1058 -0.0979 0.0000 0.0000 0.0000 484.2467 T0383.try8-opt1-scwrl.pdb.gz 127 0.5395 1.6566 1.6481 3.1788 3.2532 3.8484 4.1116 3.9028 -5.3827 0.2274 0.1978 -0.0461 0.2293 0.0315 0.1290 0.6622 0.5831 0.5800 29.5231 -0.5695 -0.4881 -0.1058 -0.0979 0.0000 0.0000 0.0000 486.5960 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 32.5605 -0.5136 -0.4193 -0.2579 -0.2372 0.0000 0.0000 0.0000 491.0838 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 32.5478 -0.4791 -0.4193 -0.2579 -0.2372 0.0000 0.0000 0.0000 493.9386 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 32.7009 -0.4837 -0.4045 -0.2407 -0.2248 0.0000 0.0000 0.0000 500.7866 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 32.7040 -0.4646 -0.4045 -0.2407 -0.2248 0.0000 0.0000 0.0000 500.9997 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 32.5535 -0.4963 -0.3929 -0.2503 -0.2193 0.0000 0.0000 0.0000 501.4994 T0383.try1-opt2.pdb.gz 127 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