# 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 + 12 * constraints + 5 * hbond_geom + 10 * hbond_geom_backbone + 50 * hbond_geom_beta + 100 * hbond_geom_beta_pair + 1 * missing_atoms + 0.5 * maybe_metal ) 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 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 T0383.try20-opt2.pdb.gz 127 0.5265 1.6526 1.6560 3.1692 3.1031 3.6112 3.8364 2.5323 -4.4666 0.6725 0.1689 -0.0880 0.2350 0.0236 0.0939 0.2735 0.3078 0.3253 0.2018 -0.6104 -0.4695 -0.2554 -0.2366 0.0000 0.0000 164.2357 T0383.try20-opt2.repack-nonPC.pdb.gz 127 0.5377 1.6526 1.6560 3.2547 3.2140 3.6473 3.8483 2.5508 -4.3322 0.6725 0.1689 -0.0880 0.1776 0.0236 0.0939 0.2735 0.3078 0.3253 0.2201 -0.5699 -0.4695 -0.2554 -0.2366 0.0000 0.0000 168.4874 T0383.try20-opt2.gromacs0.pdb.gz 127 0.5311 1.6653 1.6917 3.1947 3.1234 3.6097 3.8390 2.5342 -2.4489 0.5032 0.2733 -0.0269 0.0505 0.0315 0.0629 1.0019 1.0235 1.0503 0.2112 -0.5921 -0.4420 -0.2379 -0.2187 0.0000 0.0000 178.1750 T0383.try20-opt1.pdb.gz 127 0.5479 1.6713 1.6658 3.2473 3.1851 3.6613 3.8565 2.5892 -3.9962 0.8373 0.1627 -0.0650 0.3802 0.0787 0.0872 0.4995 0.5452 0.5551 0.2482 -0.5506 -0.4540 -0.2482 -0.2228 0.0000 0.0000 178.5176 T0383.try20-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5416 1.6653 1.6917 3.2739 3.1849 3.6269 3.8415 2.5617 -2.7738 0.5032 0.2733 -0.0269 0.0464 0.0315 0.0629 1.0019 1.0235 1.0503 0.2214 -0.5358 -0.4420 -0.2379 -0.2187 0.0000 0.0000 179.7755 T0383.try14-opt2.pdb.gz 127 0.5298 1.7200 1.7417 3.1179 3.1566 3.8355 4.0700 3.0846 -4.8559 0.4782 0.1577 -0.0920 0.2434 0.1811 0.0660 0.1617 0.1953 0.1896 0.8542 -0.5648 -0.4587 -0.2284 -0.1918 0.0000 0.0000 180.2973 T0383.try20-opt1-scwrl.pdb.gz 127 0.5560 1.6713 1.6658 3.2984 3.3274 3.6731 3.8499 2.5749 -4.4545 0.8373 0.1627 -0.0650 0.5068 0.0787 0.0872 0.4995 0.5452 0.5551 0.2660 -0.5468 -0.4540 -0.2482 -0.2228 0.0000 0.0000 182.8396 T0383.try14-opt2.repack-nonPC.pdb.gz 127 0.5342 1.7200 1.7417 3.1903 3.2128 3.8582 4.0837 3.1144 -4.6082 0.4782 0.1577 -0.0920 0.2406 0.1811 0.0660 0.1617 0.1953 0.1896 0.8486 -0.5535 -0.4587 -0.2284 -0.1918 0.0000 0.0000 184.2145 T0383.try17-opt2.pdb.gz 127 0.5375 1.7759 1.7429 3.1697 3.1695 3.7808 4.0389 2.7162 -4.2569 0.3369 0.1743 0.0518 0.3218 0.1417 0.0933 0.3748 0.4155 0.4319 0.5835 -0.5424 -0.4139 -0.1938 -0.2035 0.0000 0.0000 185.2756 T0383.try17-opt2.repack-nonPC.pdb.gz 127 0.5400 1.7759 1.7429 3.2206 3.2318 3.8269 4.0786 2.8910 -4.1727 0.3369 0.1743 0.0518 0.2628 0.1417 0.0933 0.3748 0.4155 0.4319 0.5899 -0.5113 -0.4139 -0.1938 -0.2035 0.0000 0.0000 188.0337 T0383.try14-opt2.gromacs0.pdb.gz 127 0.5372 1.7302 1.7479 3.1604 3.1765 3.8422 4.0759 3.0912 -3.4874 0.2858 0.2447 -0.0053 0.0458 0.0787 0.0320 1.1204 1.1424 1.1570 0.8895 -0.5268 -0.4137 -0.1931 -0.1811 0.0000 0.0000 192.6429 T0383.try14-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5402 1.7302 1.7479 3.2034 3.2006 3.8582 4.0744 3.1393 -3.8268 0.2858 0.2447 -0.0053 0.0568 0.0787 0.0320 1.1204 1.1424 1.1570 0.8868 -0.5209 -0.4137 -0.1931 -0.1811 0.0000 0.0000 192.6645 T0383.try14-opt1.pdb.gz 127 0.5395 1.7307 1.7345 3.2357 3.2668 3.9161 4.1781 3.5407 -4.6312 0.5250 0.1495 -0.0742 0.2865 0.1732 0.0493 0.5151 0.5880 0.5604 0.9138 -0.5109 -0.4224 -0.2014 -0.1850 0.0000 0.0000 194.0765 T0383.try14-opt1-scwrl.pdb.gz 127 0.5405 1.7307 1.7345 3.2413 3.2962 3.9162 4.1801 3.5996 -4.8078 0.5250 0.1495 -0.0742 0.4328 0.1732 0.0493 0.5151 0.5880 0.5604 0.8946 -0.4985 -0.4224 -0.2014 -0.1850 0.0000 0.0000 196.7679 T0383.try17-opt2.gromacs0.pdb.gz 127 0.5394 1.7722 1.7520 3.1767 3.2060 3.7912 4.0460 2.7160 -2.8161 0.3271 0.2538 0.0835 0.0834 0.0945 0.0732 1.2118 1.1833 1.2097 0.6232 -0.5276 -0.3817 -0.1730 -0.1763 0.0000 0.0000 197.9836 T0383.try17-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5420 1.7722 1.7520 3.2321 3.2369 3.8327 4.0776 2.8464 -2.8743 0.3271 0.2538 0.0835 0.0629 0.0945 0.0732 1.2118 1.1833 1.2097 0.6282 -0.4772 -0.3817 -0.1730 -0.1763 0.0000 0.0000 200.1260 T0383.try17-opt1.pdb.gz 127 0.5512 1.7869 1.7746 3.2333 3.2429 3.8529 4.1030 2.9772 -4.5032 0.3728 0.1566 0.0402 0.4662 0.1102 0.0684 0.4180 0.4699 0.4820 1.1552 -0.5215 -0.4115 -0.1910 -0.1693 0.0000 0.0000 201.1805 T0383.try17-opt1-scwrl.pdb.gz 127 0.5607 1.7869 1.7746 3.2670 3.2591 3.8510 4.1022 2.9718 -4.7895 0.3728 0.1566 0.0402 0.5053 0.1102 0.0684 0.4180 0.4699 0.4820 1.1636 -0.4772 -0.4115 -0.1910 -0.1693 0.0000 0.0000 201.7776 T0383.try13-opt2.pdb.gz 127 0.5560 1.6910 1.7393 3.1169 3.1392 3.6306 3.8477 2.4200 -4.9267 0.5360 0.1607 -0.0978 0.1782 0.0551 0.0709 0.1312 0.1453 0.1694 3.7704 -0.5587 -0.4364 -0.2187 -0.1965 0.0000 0.0000 208.3381 T0383.try13-opt2.repack-nonPC.pdb.gz 127 0.5567 1.6910 1.7393 3.2010 3.1718 3.6820 3.8733 2.5023 -4.5317 0.5360 0.1607 -0.0978 0.1080 0.0551 0.0709 0.1312 0.1453 0.1694 3.7948 -0.5661 -0.4364 -0.2187 -0.1965 0.0000 0.0000 212.1550 T0383.try16-opt2.pdb.gz 127 0.5495 1.7485 1.7289 3.2269 3.1919 3.6826 3.9126 2.2776 -4.1515 0.5279 0.1456 -0.0851 0.2545 0.0945 0.0639 0.4313 0.5023 0.5117 3.3967 -0.5257 -0.4017 -0.2124 -0.2019 0.0000 0.0000 214.8140 T0383.try16-opt2.repack-nonPC.pdb.gz 127 0.5478 1.7485 1.7289 3.2915 3.2656 3.7459 3.9489 2.3926 -4.0446 0.5279 0.1456 -0.0851 0.1314 0.0945 0.0639 0.4313 0.5023 0.5117 3.3910 -0.5210 -0.4017 -0.2124 -0.2019 0.0000 0.0000 216.6183 T0383.try13-opt2.gromacs0.pdb.gz 127 0.5552 1.6931 1.7696 3.1428 3.1582 3.6394 3.8535 2.4207 -2.9600 0.2423 0.2446 0.0279 0.0448 0.0236 0.0373 1.1754 1.1214 1.1659 3.7863 -0.5629 -0.4229 -0.2057 -0.1939 0.0000 0.0000 222.0947 T0383.try13-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5593 1.6931 1.7696 3.2177 3.1989 3.6828 3.8764 2.5692 -3.4703 0.2423 0.2446 0.0279 0.0432 0.0236 0.0373 1.1754 1.1214 1.1659 3.7998 -0.5444 -0.4229 -0.2057 -0.1939 0.0000 0.0000 222.8311 T0383.try13-opt1.pdb.gz 127 0.5606 1.6857 1.7692 3.2280 3.2257 3.6966 3.8900 2.5865 -4.6572 0.5355 0.1493 -0.1075 0.1858 0.0551 0.0496 0.4688 0.4719 0.4847 4.2506 -0.5092 -0.4073 -0.2015 -0.1863 0.0000 0.0000 223.8751 T0383.try16-opt2.gromacs0.pdb.gz 127 0.5511 1.7598 1.7260 3.2498 3.2137 3.7009 3.9156 2.2817 -2.6243 0.2412 0.2547 0.0508 0.0664 0.0551 0.0376 1.3128 1.3391 1.3731 3.3855 -0.5365 -0.3840 -0.2063 -0.1900 0.0000 0.0000 225.4144 T0383.try13-opt1-scwrl.pdb.gz 127 0.5706 1.6857 1.7692 3.2484 3.2556 3.7114 3.9007 2.6352 -4.7746 0.5355 0.1493 -0.1075 0.2522 0.0551 0.0496 0.4688 0.4719 0.4847 4.2652 -0.5087 -0.4073 -0.2015 -0.1863 0.0000 0.0000 226.2231 T0383.try16-opt1.pdb.gz 127 0.5654 1.7376 1.7439 3.2800 3.2702 3.7106 3.9253 2.3233 -4.0910 0.5436 0.1338 -0.0328 0.3173 0.0472 0.0541 0.5574 0.6258 0.6475 3.7217 -0.4964 -0.3845 -0.1960 -0.1719 0.0000 0.0000 228.0071 T0383.try16-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5521 1.7598 1.7260 3.3107 3.2796 3.7485 3.9457 2.3555 -2.6617 0.2412 0.2547 0.0508 0.0607 0.0551 0.0376 1.3128 1.3391 1.3731 3.3875 -0.4901 -0.3840 -0.2063 -0.1900 0.0000 0.0000 228.6258 T0383.try16-opt1-scwrl.pdb.gz 127 0.5708 1.7376 1.7439 3.2987 3.2687 3.7028 3.9384 2.3420 -4.4193 0.5436 0.1338 -0.0328 0.4619 0.0472 0.0541 0.5574 0.6258 0.6475 3.7481 -0.4876 -0.3845 -0.1960 -0.1719 0.0000 0.0000 229.9401 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 8.3006 -0.6136 -0.4316 -0.2042 -0.1971 0.0000 0.0000 260.5957 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 8.2564 -0.5354 -0.4316 -0.2042 -0.1971 0.0000 0.0000 265.1316 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 8.2866 -0.5995 -0.4242 -0.1955 -0.1912 0.0000 0.0000 269.1199 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 8.2266 -0.5507 -0.4175 -0.1988 -0.1909 0.0000 0.0000 270.4905 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 8.2141 -0.5180 -0.4175 -0.1988 -0.1909 0.0000 0.0000 270.6873 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 8.2710 -0.5329 -0.4242 -0.1955 -0.1912 0.0000 0.0000 271.0459 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 10.4542 -0.6840 -0.5247 -0.1782 -0.1666 0.0000 0.0000 280.3243 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 10.4798 -0.6143 -0.5247 -0.1782 -0.1666 0.0000 0.0000 286.3426 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 10.4095 -0.6746 -0.5015 -0.1740 -0.1625 0.0000 0.0000 287.8011 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 10.4315 -0.5871 -0.5015 -0.1740 -0.1625 0.0000 0.0000 292.8582 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 10.7323 -0.6156 -0.4889 -0.1569 -0.1577 0.0000 0.0000 295.8250 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 10.7200 -0.5595 -0.4889 -0.1569 -0.1577 0.0000 0.0000 297.2371 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 12.7436 -0.6446 -0.5084 -0.2405 -0.2306 0.0000 0.0000 312.1562 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 12.6352 -0.7785 -0.6116 -0.0618 -0.0559 0.0000 0.0000 314.7931 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 12.2892 -0.5998 -0.4838 -0.2271 -0.2216 0.0000 0.0000 315.3427 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 12.6470 -0.7465 -0.6116 -0.0618 -0.0559 0.0000 0.0000 317.2677 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 12.7776 -0.6390 -0.5084 -0.2405 -0.2306 0.0000 0.0000 318.4588 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 12.3234 -0.6069 -0.4838 -0.2271 -0.2216 0.0000 0.0000 319.7118 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 12.6764 -0.7180 -0.5941 -0.0605 -0.0543 0.0000 0.0000 322.8165 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 12.6376 -0.7655 -0.5983 -0.0577 -0.0531 0.0000 0.0000 323.5811 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 12.6859 -0.6254 -0.4937 -0.2288 -0.2243 0.0000 0.0000 324.6528 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 12.6936 -0.7009 -0.5941 -0.0605 -0.0543 0.0000 0.0000 324.8333 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 12.6432 -0.7352 -0.5983 -0.0577 -0.0531 0.0000 0.0000 325.2908 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 12.7398 -0.5969 -0.4937 -0.2288 -0.2243 0.0000 0.0000 327.5555 T0383.try18-opt2.pdb.gz 127 0.5880 1.7217 1.7342 3.0878 3.1172 3.7133 3.9733 3.5005 -6.0766 0.3259 0.1444 -0.2361 0.1655 0.0315 0.0361 0.4196 0.2970 0.3497 12.3719 -0.5317 -0.3957 -0.0164 -0.0143 0.0000 0.0000 335.7442 T0383.try18-opt2.repack-nonPC.pdb.gz 127 0.5965 1.7217 1.7342 3.1932 3.2130 3.7893 4.0071 3.6546 -5.6322 0.3259 0.1444 -0.2361 0.1117 0.0315 0.0361 0.4196 0.2970 0.3497 12.3429 -0.5210 -0.3957 -0.0164 -0.0143 0.0000 0.0000 341.8362 T0383.try18-opt2.gromacs0.pdb.gz 127 0.5958 1.7397 1.7561 3.1505 3.1408 3.7289 3.9788 3.5018 -4.9052 0.2310 0.2257 -0.2549 0.0540 0.0236 0.0190 1.0182 0.8163 0.9115 12.3766 -0.5551 -0.3910 -0.0169 -0.0144 0.0000 0.0000 344.0525 T0383.try18-opt1.pdb.gz 127 0.5920 1.7095 1.7410 3.1749 3.1774 3.7878 4.0113 3.6529 -5.9213 0.3878 0.1466 -0.2676 0.2216 0.0394 0.0322 0.6194 0.4549 0.5348 12.4602 -0.5293 -0.3941 -0.0141 -0.0145 0.0000 0.0000 344.0638 T0383.try18-opt1-scwrl.pdb.gz 127 0.5813 1.7095 1.7410 3.2877 3.1971 3.7841 4.0019 3.6553 -5.9816 0.3878 0.1466 -0.2676 0.3039 0.0394 0.0322 0.6194 0.4549 0.5348 12.4179 -0.5119 -0.3941 -0.0141 -0.0145 0.0000 0.0000 346.8154 T0383.try18-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5827 1.7397 1.7561 3.1736 3.2233 3.7930 4.0149 3.6433 -4.8428 0.2310 0.2257 -0.2549 0.0434 0.0236 0.0190 1.0182 0.8163 0.9115 12.3655 -0.5198 -0.3910 -0.0169 -0.0144 0.0000 0.0000 347.4216 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 15.9327 -0.5303 -0.4029 -0.2117 -0.2149 0.0000 0.0000 358.6084 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 15.9575 -0.5388 -0.4029 -0.2117 -0.2149 0.0000 0.0000 363.5620 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 15.9458 -0.5470 -0.3917 -0.2018 -0.2026 0.0000 0.0000 368.0847 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 15.9622 -0.5238 -0.3874 -0.2050 -0.2008 0.0000 0.0000 368.1413 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 15.9713 -0.4983 -0.3874 -0.2050 -0.2008 0.0000 0.0000 368.3203 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 15.9548 -0.5023 -0.3917 -0.2018 -0.2026 0.0000 0.0000 371.5234 T0383.try19-opt2.pdb.gz 127 0.5561 1.6643 1.7225 3.0405 3.2017 3.8059 4.0134 2.7460 -6.0232 0.2059 0.1239 -0.1588 0.1051 0.0472 0.0330 0.3419 0.2787 0.2919 16.3547 -0.5485 -0.4081 -0.0293 -0.0150 0.0000 0.0000 381.0641 T0383.try19-opt2.repack-nonPC.pdb.gz 127 0.5751 1.6643 1.7225 3.1278 3.2557 3.8350 4.0168 2.7935 -5.8660 0.2059 0.1239 -0.1588 0.0633 0.0472 0.0330 0.3419 0.2787 0.2919 16.3581 -0.4902 -0.4081 -0.0293 -0.0150 0.0000 0.0000 384.5697 T0383.try19-opt2.gromacs0.pdb.gz 127 0.5600 1.6683 1.7386 3.0641 3.2313 3.8090 4.0193 2.7509 -5.0644 0.1443 0.2142 -0.1715 0.0308 0.0315 0.0400 1.1238 1.0328 1.0653 16.3261 -0.5320 -0.3828 -0.0298 -0.0145 0.0000 0.0000 391.0500 T0383.try19-opt1.pdb.gz 127 0.5615 1.6759 1.7111 3.0800 3.3139 3.8493 4.0444 2.9171 -5.8330 0.1901 0.1263 -0.1576 0.1742 0.0551 0.0326 0.5592 0.5286 0.5428 16.6116 -0.5169 -0.3963 -0.0299 -0.0149 0.0000 0.0000 392.1896 T0383.try19-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5779 1.6683 1.7386 3.1419 3.2763 3.8400 4.0156 2.7887 -5.2040 0.1443 0.2142 -0.1715 0.0158 0.0315 0.0400 1.1238 1.0328 1.0653 16.3237 -0.4940 -0.3828 -0.0298 -0.0145 0.0000 0.0000 393.0698 T0383.try19-opt1-scwrl.pdb.gz 127 0.5762 1.6759 1.7111 3.1086 3.3185 3.8639 4.0432 2.9055 -5.8546 0.1901 0.1263 -0.1576 0.2145 0.0551 0.0326 0.5592 0.5286 0.5428 16.6114 -0.4969 -0.3963 -0.0299 -0.0149 0.0000 0.0000 393.9140 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 18.7196 -0.4997 -0.3594 -0.2207 -0.2174 0.0000 0.0000 396.2163 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 18.4518 -0.6247 -0.4935 -0.1123 -0.1046 0.0000 0.0000 398.3856 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 18.7167 -0.4464 -0.3594 -0.2207 -0.2174 0.0000 0.0000 401.0384 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 18.4714 -0.6030 -0.4935 -0.1123 -0.1046 0.0000 0.0000 403.2492 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 18.7657 -0.4726 -0.3418 -0.2061 -0.2038 0.0000 0.0000 405.6205 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 18.7988 -0.4590 -0.3418 -0.2061 -0.2038 0.0000 0.0000 406.5437 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 18.7537 -0.5080 -0.3502 -0.2102 -0.2120 0.0000 0.0000 407.2489 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 18.7636 -0.4875 -0.3502 -0.2102 -0.2120 0.0000 0.0000 409.2371 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 18.3826 -0.5936 -0.4665 -0.1047 -0.0880 0.0000 0.0000 414.8561 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 18.3865 -0.5785 -0.4665 -0.1047 -0.0880 0.0000 0.0000 415.5300 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 20.6673 -0.5895 -0.4881 -0.1058 -0.0979 0.0000 0.0000 437.1486 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 20.6627 -0.5695 -0.4881 -0.1058 -0.0979 0.0000 0.0000 439.3177 T0383.try15-opt2.pdb.gz 127 0.5359 1.6535 1.6413 3.0540 2.9642 3.4504 3.6786 2.8322 -4.6746 0.3171 0.1590 -0.0599 0.2911 0.0315 0.0863 0.2664 0.2518 0.2631 24.6820 -0.5502 -0.4710 -0.2904 -0.2478 0.0000 0.0000 446.1023 T0383.try15-opt2.repack-nonPC.pdb.gz 127 0.5582 1.6535 1.6413 3.1875 3.0160 3.5000 3.7276 2.9484 -4.4024 0.3171 0.1590 -0.0599 0.1894 0.0315 0.0863 0.2664 0.2518 0.2631 24.6653 -0.5520 -0.4710 -0.2904 -0.2478 0.0000 0.0000 449.8170 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 21.0814 -0.4588 -0.2889 -0.0814 -0.0936 0.0000 0.0000 451.4822 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 21.0911 -0.3951 -0.2889 -0.0814 -0.0936 0.0000 0.0000 454.2051 T0383.try15-opt1.pdb.gz 127 0.5497 1.6759 1.6618 3.0949 3.0129 3.4685 3.6868 2.8405 -4.0272 0.3811 0.1423 -0.0706 0.3071 0.0866 0.0693 0.6087 0.6777 0.6423 24.5479 -0.5414 -0.4458 -0.2695 -0.2285 0.0000 0.0000 455.3177 T0383.try15-opt2.gromacs0.pdb.gz 127 0.5345 1.6629 1.6535 3.0882 2.9908 3.4586 3.6780 2.8386 -2.8073 0.3899 0.2583 -0.0593 0.0521 0.0157 0.0561 1.0894 1.1634 1.1005 24.6859 -0.5296 -0.4442 -0.2768 -0.2383 0.0000 0.0000 458.9459 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 21.0548 -0.4699 -0.2781 -0.0776 -0.0893 0.0000 0.0000 461.5939 T0383.try15-opt1-scwrl.pdb.gz 127 0.5507 1.6759 1.6618 3.2076 3.0438 3.4938 3.7069 2.8812 -4.4716 0.3811 0.1423 -0.0706 0.6833 0.0866 0.0693 0.6087 0.6777 0.6423 24.4647 -0.5455 -0.4458 -0.2695 -0.2285 0.0000 0.0000 462.4858 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 21.1038 -0.3918 -0.2726 -0.0700 -0.0792 0.0000 0.0000 463.6217 T0383.try15-opt2.gromacs0.repack-nonPC.pdb.gz 127 0.5301 1.6629 1.6535 3.1990 3.0398 3.5036 3.7153 2.9034 -2.5238 0.3899 0.2583 -0.0593 0.0354 0.0157 0.0561 1.0894 1.1634 1.1005 24.7017 -0.5192 -0.4442 -0.2768 -0.2383 0.0000 0.0000 463.8403 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 21.0416 -0.4118 -0.2781 -0.0776 -0.0893 0.0000 0.0000 464.1945 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 21.1032 -0.3913 -0.2726 -0.0700 -0.0792 0.0000 0.0000 466.0087 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 29.0412 -0.5136 -0.4193 -0.2579 -0.2372 0.0000 0.0000 513.9729 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 28.9498 -0.4791 -0.4193 -0.2579 -0.2372 0.0000 0.0000 515.8583 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 29.1028 -0.4837 -0.4045 -0.2407 -0.2248 0.0000 0.0000 523.0110 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 29.1090 -0.4646 -0.4045 -0.2407 -0.2248 0.0000 0.0000 523.2683 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 29.0516 -0.4963 -0.3929 -0.2503 -0.2193 0.0000 0.0000 524.5832 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 29.0635 -0.4727 -0.3929 -0.2503 -0.2193 0.0000 0.0000 526.3813 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 32.1805 -0.6737 -0.4975 -0.2790 -0.2543 0.0000 0.0000 544.7844 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 32.2904 -0.5231 -0.4529 -0.2658 -0.2488 0.0000 0.0000 545.5405 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 31.6278 -0.5352 -0.4277 -0.2626 -0.2461 0.0000 0.0000 547.1843 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 32.2865 -0.5328 -0.4529 -0.2658 -0.2488 0.0000 0.0000 547.8727 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 32.1529 -0.5890 -0.4975 -0.2790 -0.2543 0.0000 0.0000 548.7832 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 31.6056 -0.5521 -0.4277 -0.2626 -0.2461 0.0000 0.0000 549.9066 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 32.2022 -0.6534 -0.4742 -0.2706 -0.2543 0.0000 0.0000 553.2447 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 32.1468 -0.5219 -0.4318 -0.2534 -0.2355 0.0000 0.0000 553.9517 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 32.3461 -0.5226 -0.4369 -0.2559 -0.2355 0.0000 0.0000 554.6447 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 32.2571 -0.6088 -0.4783 -0.2635 -0.2438 0.0000 0.0000 556.0932 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 32.1792 -0.5253 -0.4318 -0.2534 -0.2355 0.0000 0.0000 556.4297 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 32.2244 -0.5719 -0.4742 -0.2706 -0.2543 0.0000 0.0000 556.9926 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 32.3520 -0.5181 -0.4369 -0.2559 -0.2355 0.0000 0.0000 557.3726 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 32.2296 -0.5975 -0.4783 -0.2635 -0.2438 0.0000 0.0000 557.4518 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 31.9043 -0.5017 -0.4041 -0.2525 -0.2233 0.0000 0.0000 560.3553 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 31.8188 -0.5316 -0.4143 -0.2590 -0.2419 0.0000 0.0000 560.7957 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 31.8644 -0.5000 -0.4143 -0.2590 -0.2419 0.0000 0.0000 561.6866 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 31.9096 -0.5214 -0.4041 -0.2525 -0.2233 0.0000 0.0000 561.7675