# cost function cost = # ( 15 * wet6.5(6.5, /log(length)) + 5 * near_backbone(9.65) + 5 * way_back(8.9) + 25 * dry5(5) + 30 * dry6.5(6.5) + 25 * dry8(8) + 5 * dry12(12) + 2 * phobic_fit + 5 * sidechain + 5 * n_ca_c + 10 * bad_peptide + 5 * bystroff + 40 * soft_clashes + 4 * 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.try12-opt2.pdb.gz 127 0.5490 1.7552 1.7833 3.1082 3.0987 3.7108 3.9457 3.1108 -4.2826 0.4749 0.1420 0.0806 0.0893 0.0315 0.0397 0.5388 0.5813 0.5864 0.3021 -0.5303 -0.4029 -0.2117 -0.2149 0.0000 0.0000 0.0000 271.4619 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 277.7838 T0383.try12-opt2.repack-nonPC.pdb.gz 127 0.5581 1.7552 1.7833 3.1785 3.1793 3.7541 3.9737 3.1484 -4.0500 0.4749 0.1420 0.0806 0.0827 0.0315 0.0397 0.5388 0.5813 0.5864 0.3116 -0.5388 -0.4029 -0.2117 -0.2149 0.0000 0.0000 0.0000 278.0229 T0383.try12-opt2.gromacs0.pdb.gz 127 0.5577 1.7680 1.8066 3.1508 3.1154 3.7169 3.9500 3.1101 -3.3497 0.2419 0.2405 0.0757 0.0232 0.0079 0.0179 1.2369 1.2683 1.2882 0.3176 -0.5470 -0.3917 -0.2018 -0.2026 0.0000 0.0000 0.0000 280.2226 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 283.2590 T0383.try12-opt1.pdb.gz 127 0.5670 1.7634 1.7830 3.2030 3.1432 3.7692 3.9739 3.1573 -4.1189 0.5360 0.1250 0.0904 0.1878 0.0394 0.0273 0.7040 0.7877 0.7921 0.3091 -0.5238 -0.3874 -0.2050 -0.2008 0.0000 0.0000 0.0000 284.6748 T0383.try12-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5480 1.7680 1.8066 3.2061 3.1902 3.7646 3.9714 3.1447 -3.3337 0.2419 0.2405 0.0757 0.0209 0.0079 0.0179 1.2369 1.2683 1.2882 0.3126 -0.5023 -0.3917 -0.2018 -0.2026 0.0000 0.0000 0.0000 285.2347 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 285.7024 T0383.try12-opt1-scwrl.pdb.gz 127 0.5691 1.7634 1.7830 3.2230 3.1785 3.7789 3.9778 3.2152 -4.4808 0.5360 0.1250 0.0904 0.2093 0.0394 0.0273 0.7040 0.7877 0.7921 0.3074 -0.4983 -0.3874 -0.2050 -0.2008 0.0000 0.0000 0.0000 285.8089 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 289.0609 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 289.7536 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 291.2553 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 294.1662 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 300.6656 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 301.3342 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 304.5842 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 308.4396 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 309.5091 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 339.3999 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 347.8518 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 351.2070 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 352.6117 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 357.0948 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 358.3845 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 425.4528 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 432.3623 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 432.9248 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 439.1299 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 447.0641 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 450.6797 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 483.9507 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 486.2808 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 486.6646 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 489.7870 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 490.6954 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 495.1513 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 495.2420 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 497.0107 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 498.1845 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 501.1961 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 506.1842 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 510.3139 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 536.6983 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 543.4786 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 552.3428 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 553.9570 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 589.7495 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 594.0487 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 594.9804 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 599.3772 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 34.3735 -0.5231 -0.4529 -0.2658 -0.2488 0.0000 0.0000 0.0000 604.2139 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 604.3151 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 34.3807 -0.5328 -0.4529 -0.2658 -0.2488 0.0000 0.0000 0.0000 606.5201 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 32.5807 -0.4727 -0.3929 -0.2503 -0.2193 0.0000 0.0000 0.0000 607.7786 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 607.8383 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 34.5772 -0.6737 -0.4975 -0.2790 -0.2543 0.0000 0.0000 0.0000 607.8801 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 609.1795 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 34.3777 -0.5226 -0.4369 -0.2559 -0.2355 0.0000 0.0000 0.0000 609.5963 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 34.5435 -0.6534 -0.4742 -0.2706 -0.2543 0.0000 0.0000 0.0000 612.4499 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 34.3486 -0.5181 -0.4369 -0.2559 -0.2355 0.0000 0.0000 0.0000 612.9708 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 34.6007 -0.5890 -0.4975 -0.2790 -0.2543 0.0000 0.0000 0.0000 613.2732 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 34.1660 -0.5352 -0.4277 -0.2626 -0.2461 0.0000 0.0000 0.0000 614.9859 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 34.6019 -0.5719 -0.4742 -0.2706 -0.2543 0.0000 0.0000 0.0000 618.0827 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 34.1793 -0.5521 -0.4277 -0.2626 -0.2461 0.0000 0.0000 0.0000 618.8291 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 34.2807 -0.5219 -0.4318 -0.2534 -0.2355 0.0000 0.0000 0.0000 619.0202 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 34.1401 -0.5316 -0.4143 -0.2590 -0.2419 0.0000 0.0000 0.0000 620.3829 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 34.2964 -0.5253 -0.4318 -0.2534 -0.2355 0.0000 0.0000 0.0000 621.8751 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 34.1342 -0.5000 -0.4143 -0.2590 -0.2419 0.0000 0.0000 0.0000 621.9025 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 34.6534 -0.6088 -0.4783 -0.2635 -0.2438 0.0000 0.0000 0.0000 621.9582 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 34.6498 -0.5975 -0.4783 -0.2635 -0.2438 0.0000 0.0000 0.0000 625.2510 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 34.3179 -0.5017 -0.4041 -0.2525 -0.2233 0.0000 0.0000 0.0000 629.7313 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 34.3203 -0.5214 -0.4041 -0.2525 -0.2233 0.0000 0.0000 0.0000 632.5772