# cost function cost = # ( 15 * wet6.5(6.5, /log(length)) + 5 * near_backbone(9.65) + 5 * way_back(8.9) + 20 * dry5(5) + 23 * dry6.5(6.5) + 20 * dry8(8) + 5 * dry12(12) + 3 * phobic_fit + 5 * sidechain + 10 * n_ca_c + 17 * bad_peptide + 5 * bystroff + 100 * soft_clashes + 2 * backbone_clashes + 280 * break + 2 * pred_alpha2k + 2 * pred_alpha04 + 2 * pred_alpha06 + 12 * constraints + 4 * hbond_geom + 8 * hbond_geom_backbone + 50 * hbond_geom_beta + 80 * hbond_geom_beta_pair + 1 * missing_atoms ) 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 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 T0379.try26-opt2.pdb.gz 208 0.5337 1.6427 1.6687 2.9459 2.9393 3.2246 3.4314 0.6521 -5.1260 0.2054 0.1270 -0.1504 0.0610 0.0048 0.0267 0.2321 0.2196 0.1186 0.1778 -0.6694 -0.4898 -0.1163 -0.0950 0.0000 209.3576 T0379.try23-opt2.pdb.gz 208 0.5439 1.6475 1.6773 2.9493 2.9763 3.2305 3.4381 0.6911 -4.8293 0.1970 0.1878 -0.1285 0.0208 0.0288 0.0215 0.3188 0.3143 0.2044 0.2407 -0.6655 -0.4852 -0.1094 -0.0947 0.0000 209.5965 T0379.try24-opt2.pdb.gz 208 0.5340 1.6490 1.6670 2.9488 2.9311 3.2155 3.4247 0.6575 -5.1066 0.2276 0.1315 -0.1495 0.0659 0.0048 0.0270 0.2482 0.2345 0.1446 0.1864 -0.6682 -0.4881 -0.1182 -0.0967 0.0000 210.0541 T0379.try26-opt1.pdb.gz 208 0.5362 1.6443 1.6700 2.9586 2.9290 3.2241 3.4302 0.6583 -5.1896 0.2027 0.1293 -0.1497 0.0767 0.0048 0.0274 0.2315 0.2190 0.1180 0.1837 -0.6688 -0.4880 -0.1165 -0.0949 0.0000 210.9693 T0379.try21-opt2.pdb.gz 208 0.5381 1.6469 1.6721 2.9574 2.9315 3.2266 3.4300 0.6592 -5.2354 0.1971 0.1314 -0.1526 0.0839 0.0096 0.0275 0.2413 0.2365 0.1365 0.1845 -0.6742 -0.4902 -0.1186 -0.0963 0.0000 211.4561 T0379.try24-opt1.pdb.gz 208 0.5335 1.6458 1.6703 2.9591 2.9316 3.2240 3.4277 0.6608 -5.1998 0.1982 0.1314 -0.1552 0.0835 0.0096 0.0274 0.2476 0.2336 0.1439 0.1854 -0.6758 -0.4896 -0.1179 -0.0963 0.0000 211.5394 T0379.try23-opt1.pdb.gz 208 0.5474 1.6467 1.6781 2.9707 2.9885 3.2458 3.4374 0.6775 -4.7564 0.2031 0.1901 -0.1256 0.0223 0.0337 0.0220 0.3194 0.3149 0.2048 0.2461 -0.6587 -0.4825 -0.1091 -0.0944 0.0000 211.5495 T0379.try22-opt2.pdb.gz 208 0.5502 1.6507 1.6776 2.9760 2.9937 3.2501 3.4385 0.6806 -4.7402 0.1993 0.1952 -0.1154 0.0205 0.0337 0.0235 0.3240 0.3022 0.1959 0.2455 -0.6518 -0.4812 -0.1088 -0.0944 0.0000 212.3790 T0379.try26-opt2.repack-nonPC.pdb.gz 208 0.5425 1.6427 1.6687 3.0042 2.9792 3.2526 3.4382 0.6792 -4.9770 0.2054 0.1270 -0.1504 0.0613 0.0048 0.0267 0.2321 0.2196 0.1186 0.1996 -0.6745 -0.4898 -0.1163 -0.0950 0.0000 213.2719 T0379.try25-opt2.pdb.gz 208 0.5552 1.6482 1.6788 2.9703 2.9700 3.2414 3.4488 0.6799 -4.5837 0.2869 0.1843 -0.1235 0.0279 0.0529 0.0190 0.3318 0.3235 0.2155 0.2498 -0.6564 -0.4645 -0.1041 -0.0916 0.0000 213.3385 T0379.try23-opt2.repack-nonPC.pdb.gz 208 0.5550 1.6475 1.6773 3.0071 3.0027 3.2638 3.4472 0.6750 -4.7704 0.1970 0.1878 -0.1285 0.0299 0.0288 0.0215 0.3188 0.3143 0.2044 0.2424 -0.6552 -0.4852 -0.1094 -0.0947 0.0000 213.4611 T0379.try21-opt1.pdb.gz 208 0.5365 1.6450 1.6724 2.9599 2.9433 3.2307 3.4293 0.6512 -5.2263 0.2047 0.1353 -0.1547 0.0919 0.0048 0.0317 0.2214 0.2112 0.1114 0.1857 -0.6654 -0.4865 -0.1170 -0.0946 0.0000 214.0858 T0379.try22-opt2.repack-nonPC.pdb.gz 208 0.5526 1.6507 1.6776 3.0027 3.0143 3.2659 3.4486 0.6586 -4.7153 0.1993 0.1952 -0.1154 0.0289 0.0337 0.0235 0.3240 0.3022 0.1959 0.2424 -0.6528 -0.4812 -0.1088 -0.0944 0.0000 214.6475 T0379.try20-opt2.pdb.gz 208 0.5326 1.6554 1.6768 2.9557 2.9458 3.2361 3.4311 0.6535 -5.2374 0.2124 0.1390 -0.1575 0.0999 0.0096 0.0333 0.2246 0.2154 0.1163 0.1833 -0.6709 -0.4881 -0.1175 -0.0953 0.0000 215.4252 T0379.try24-opt2.repack-nonPC.pdb.gz 208 0.5380 1.6490 1.6670 2.9950 2.9989 3.2730 3.4365 0.7030 -4.8442 0.2276 0.1315 -0.1495 0.0670 0.0048 0.0270 0.2482 0.2345 0.1446 0.1975 -0.6635 -0.4881 -0.1182 -0.0967 0.0000 215.5175 T0379.try25-opt2.repack-nonPC.pdb.gz 208 0.5583 1.6482 1.6788 3.0063 2.9975 3.2565 3.4548 0.6801 -4.5060 0.2869 0.1843 -0.1235 0.0315 0.0529 0.0190 0.3318 0.3235 0.2155 0.2469 -0.6494 -0.4645 -0.1041 -0.0916 0.0000 215.8108 T0379.try22-opt1.pdb.gz 208 0.5563 1.6541 1.6878 2.9950 3.0128 3.2687 3.4469 0.6894 -4.6356 0.2290 0.2049 -0.1225 0.0286 0.0433 0.0257 0.3219 0.3004 0.1934 0.2444 -0.6489 -0.4779 -0.1079 -0.0933 0.0000 216.3485 T0379.try19-opt2.pdb.gz 208 0.5402 1.6662 1.6725 2.9822 2.9681 3.2523 3.4386 0.7031 -4.5377 0.3011 0.1734 -0.1278 0.0431 0.0625 0.0247 0.4311 0.4131 0.2908 0.2460 -0.6768 -0.4801 -0.1114 -0.0973 0.0000 216.3514 T0379.try18-opt2.pdb.gz 208 0.5535 1.6641 1.6903 2.9486 2.9287 3.3246 3.5750 0.7938 -4.7356 0.4101 0.1184 -0.1189 0.0689 0.0048 0.0169 0.2228 0.2315 0.3926 0.1361 -0.6174 -0.4606 -0.1055 -0.0824 0.0000 216.9298 T0379.try25-opt1.pdb.gz 208 0.5606 1.6510 1.6781 2.9978 2.9998 3.2624 3.4510 0.6788 -4.4084 0.2981 0.1919 -0.1198 0.0318 0.0481 0.0198 0.3351 0.3264 0.2198 0.2485 -0.6311 -0.4549 -0.1029 -0.0917 0.0000 217.0599 T0379.try21-opt2.repack-nonPC.pdb.gz 208 0.5338 1.6469 1.6721 3.0188 3.0066 3.2718 3.4339 0.6996 -5.0002 0.1971 0.1314 -0.1526 0.0871 0.0096 0.0275 0.2413 0.2365 0.1365 0.1970 -0.6630 -0.4902 -0.1186 -0.0963 0.0000 217.0834 T0379.try15-opt2.pdb.gz 208 0.5516 1.6563 1.6969 2.9476 2.9335 3.3382 3.5801 0.8010 -4.4919 0.4142 0.1129 -0.1190 0.0628 0.0048 0.0116 0.2716 0.2942 0.4551 0.1730 -0.6119 -0.4587 -0.1046 -0.0822 0.0000 217.2869 T0379.try15-opt1.pdb.gz 208 0.5518 1.6635 1.6932 2.9506 2.9288 3.3374 3.5800 0.8014 -4.4791 0.4220 0.1123 -0.1144 0.0683 0.0096 0.0118 0.2782 0.3017 0.4554 0.1928 -0.6056 -0.4571 -0.1039 -0.0815 0.0000 218.4069 T0379.try18-opt1.pdb.gz 208 0.5538 1.6806 1.6956 2.9499 2.9271 3.3213 3.5774 0.8059 -4.5062 0.4195 0.1159 -0.1109 0.0725 0.0048 0.0157 0.2724 0.2794 0.4377 0.1489 -0.6009 -0.4554 -0.1032 -0.0807 0.0000 219.0761 T0379.try20-opt1.pdb.gz 208 0.5364 1.6560 1.6647 2.9747 2.9541 3.2483 3.4361 0.6621 -5.2332 0.2109 0.1413 -0.1575 0.1223 0.0048 0.0349 0.2247 0.2154 0.1163 0.1864 -0.6598 -0.4851 -0.1163 -0.0947 0.0000 219.2429 T0379.try25-opt2.gromacs0.pdb.gz 208 0.5583 1.6508 1.6944 2.9962 2.9889 3.2484 3.4477 0.6772 -4.0519 0.2157 0.2602 -0.1495 0.0076 0.0192 0.0235 0.6457 0.6683 0.5249 0.2550 -0.6407 -0.4458 -0.1022 -0.0896 0.0000 219.2903 T0379.try26-opt2.gromacs0.pdb.gz 208 0.5385 1.6658 1.6576 2.9835 2.9677 3.2422 3.4322 0.6513 -3.7346 0.1912 0.2457 -0.1132 0.0144 0.0000 0.0289 0.6648 0.6810 0.5383 0.1883 -0.6760 -0.4623 -0.1107 -0.0913 0.0000 219.7556 T0379.try19-opt2.repack-nonPC.pdb.gz 208 0.5552 1.6662 1.6725 3.0314 3.0142 3.2756 3.4513 0.6889 -4.5917 0.3011 0.1734 -0.1278 0.0543 0.0625 0.0247 0.4311 0.4131 0.2908 0.2435 -0.6515 -0.4801 -0.1114 -0.0973 0.0000 220.0284 T0379.try20-opt2.repack-nonPC.pdb.gz 208 0.5314 1.6554 1.6768 3.0240 3.0097 3.2747 3.4311 0.6916 -4.9690 0.2124 0.1390 -0.1575 0.0973 0.0096 0.0333 0.2246 0.2154 0.1163 0.1977 -0.6796 -0.4881 -0.1175 -0.0953 0.0000 220.3555 T0379.try9-opt2.pdb.gz 208 0.5489 1.6651 1.6997 2.9563 2.9306 3.3296 3.5802 0.8136 -4.5123 0.4229 0.1167 -0.1133 0.0712 0.0048 0.0181 0.2652 0.2691 0.4282 0.1931 -0.6023 -0.4533 -0.1030 -0.0802 0.0000 220.4613 T0379.try24-opt2.gromacs0.pdb.gz 208 0.5359 1.6702 1.6614 2.9850 2.9720 3.2363 3.4288 0.6558 -3.6607 0.1924 0.2455 -0.1241 0.0180 0.0048 0.0300 0.6643 0.6825 0.5438 0.1925 -0.6764 -0.4639 -0.1117 -0.0921 0.0000 220.7056 T0379.try19-opt1.pdb.gz 208 0.5451 1.6658 1.6793 3.0157 2.9970 3.2959 3.4669 0.7689 -4.3870 0.3060 0.1912 -0.1350 0.0520 0.0673 0.0235 0.4333 0.4163 0.2930 0.2429 -0.6551 -0.4700 -0.1079 -0.0958 0.0000 221.0931 T0379.try21-opt2.gromacs0.pdb.gz 208 0.5401 1.6664 1.6566 2.9912 2.9614 3.2489 3.4301 0.6588 -3.7244 0.1854 0.2530 -0.1277 0.0199 0.0048 0.0311 0.6591 0.6767 0.5325 0.2007 -0.6751 -0.4618 -0.1130 -0.0921 0.0000 221.0976 T0379.try25-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5475 1.6508 1.6944 3.0283 3.0179 3.2663 3.4551 0.6822 -4.0177 0.2157 0.2602 -0.1495 0.0105 0.0192 0.0235 0.6457 0.6683 0.5249 0.2571 -0.6241 -0.4458 -0.1022 -0.0896 0.0000 221.3943 T0379.try17-opt2.pdb.gz 208 0.5373 1.6594 1.6838 2.9737 2.9459 3.2518 3.4357 0.6628 -5.2598 0.2064 0.1445 -0.1454 0.1333 0.0048 0.0391 0.2141 0.2065 0.1188 0.1879 -0.6639 -0.4857 -0.1163 -0.0941 0.0000 221.4326 T0379.try9-opt1.pdb.gz 208 0.5519 1.6642 1.6966 2.9654 2.9533 3.3539 3.5893 0.8372 -4.4559 0.4475 0.1157 -0.1119 0.0689 0.0048 0.0163 0.2662 0.2699 0.4291 0.1940 -0.6130 -0.4501 -0.1025 -0.0797 0.0000 221.6350 T0379.try26-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5354 1.6658 1.6576 3.0269 3.0057 3.2751 3.4390 0.6655 -3.8294 0.1912 0.2457 -0.1132 0.0165 0.0000 0.0289 0.6648 0.6810 0.5383 0.1934 -0.6608 -0.4623 -0.1107 -0.0913 0.0000 222.0424 T0379.try15-opt2.repack-nonPC.pdb.gz 208 0.5555 1.6563 1.6969 3.0102 3.0160 3.4006 3.6022 0.7516 -4.5854 0.4142 0.1129 -0.1190 0.0729 0.0048 0.0116 0.2716 0.2942 0.4551 0.1744 -0.6259 -0.4587 -0.1046 -0.0822 0.0000 222.1980 T0379.try18-opt2.repack-nonPC.pdb.gz 208 0.5605 1.6641 1.6903 3.0056 3.0249 3.3826 3.5910 0.7347 -4.6530 0.4101 0.1184 -0.1189 0.0694 0.0048 0.0169 0.2228 0.2315 0.3926 0.1623 -0.6200 -0.4606 -0.1055 -0.0824 0.0000 222.2172 T0379.try17-opt2.gromacs0.pdb.gz 208 0.5342 1.6641 1.6578 2.9934 2.9741 3.2641 3.4369 0.6625 -3.7123 0.1790 0.2573 -0.1175 0.0318 0.0048 0.0263 0.6828 0.7058 0.5611 0.1900 -0.6505 -0.4478 -0.1086 -0.0884 0.0000 222.3984 T0379.try21-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5359 1.6664 1.6566 3.0174 2.9908 3.2556 3.4351 0.6749 -3.7465 0.1854 0.2530 -0.1277 0.0205 0.0048 0.0311 0.6591 0.6767 0.5325 0.2073 -0.6541 -0.4618 -0.1130 -0.0921 0.0000 222.5580 T0379.try8-opt2.pdb.gz 208 0.5504 1.6694 1.6939 2.9651 2.9639 3.3699 3.5979 0.8796 -4.4105 0.4637 0.1155 -0.1130 0.0678 0.0048 0.0154 0.2804 0.3044 0.4581 0.1905 -0.6075 -0.4404 -0.1021 -0.0796 0.0000 222.6032 T0379.try24-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5394 1.6702 1.6614 3.0270 3.0048 3.2567 3.4353 0.6604 -3.7467 0.1924 0.2455 -0.1241 0.0234 0.0048 0.0300 0.6643 0.6825 0.5438 0.1903 -0.6558 -0.4639 -0.1117 -0.0921 0.0000 222.9640 T0379.try20-opt2.gromacs0.pdb.gz 208 0.5324 1.6594 1.6664 2.9999 2.9700 3.2511 3.4339 0.6545 -3.6443 0.1823 0.2604 -0.1158 0.0238 0.0096 0.0327 0.6690 0.6892 0.5460 0.1887 -0.6710 -0.4594 -0.1090 -0.0893 0.0000 223.2116 T0379.try23-opt2.gromacs0.pdb.gz 208 0.5537 1.6661 1.6793 2.9807 2.9906 3.2405 3.4378 0.6897 -3.9091 0.1924 0.2634 -0.1318 0.0066 0.0144 0.0384 0.6524 0.6753 0.5363 0.2478 -0.6385 -0.4583 -0.1034 -0.0903 0.0000 223.2154 T0379.try18-opt2.gromacs0.pdb.gz 208 0.5545 1.6611 1.7014 2.9947 2.9532 3.3453 3.5798 0.7939 -3.8777 0.2001 0.2376 -0.1030 0.0132 0.0048 0.0260 0.6008 0.6825 0.8765 0.1478 -0.5987 -0.4438 -0.1036 -0.0809 0.0000 223.3770 T0379.try19-opt2.gromacs0.pdb.gz 208 0.5494 1.6628 1.6786 3.0125 2.9886 3.2629 3.4405 0.7003 -3.7863 0.2217 0.2608 -0.1490 0.0112 0.0096 0.0343 0.6520 0.6734 0.5351 0.2440 -0.6597 -0.4586 -0.1060 -0.0944 0.0000 223.7028 T0379.try15-opt2.gromacs0.pdb.gz 208 0.5558 1.6550 1.7142 2.9971 2.9624 3.3531 3.5831 0.7995 -3.8358 0.2197 0.2245 -0.1078 0.0190 0.0144 0.0222 0.5808 0.6690 0.8617 0.1792 -0.6022 -0.4434 -0.1034 -0.0811 0.0000 223.8408 T0379.try20-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5348 1.6594 1.6664 3.0246 3.0036 3.2604 3.4408 0.6671 -3.6092 0.1823 0.2604 -0.1158 0.0171 0.0096 0.0327 0.6690 0.6892 0.5460 0.1962 -0.6604 -0.4594 -0.1090 -0.0893 0.0000 224.4140 T0379.try17-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5350 1.6641 1.6578 3.0532 3.0140 3.2882 3.4421 0.6839 -3.7743 0.1790 0.2573 -0.1175 0.0311 0.0048 0.0263 0.6828 0.7058 0.5611 0.1983 -0.6322 -0.4478 -0.1086 -0.0884 0.0000 224.8850 T0379.try19-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5607 1.6628 1.6786 3.0184 3.0265 3.2833 3.4455 0.7033 -4.0242 0.2217 0.2608 -0.1490 0.0216 0.0096 0.0343 0.6520 0.6734 0.5351 0.2407 -0.6359 -0.4586 -0.1060 -0.0944 0.0000 225.2122 T0379.try16-opt2.pdb.gz 208 0.5439 1.6494 1.6577 2.9854 2.9708 3.2762 3.4653 0.7444 -4.9281 0.2943 0.1441 -0.1301 0.1003 0.0625 0.0439 0.2233 0.1974 0.0957 0.2457 -0.6442 -0.4641 -0.1098 -0.0918 0.0000 225.2141 T0379.try23-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5590 1.6661 1.6793 3.0075 3.0027 3.2581 3.4477 0.6796 -3.9411 0.1924 0.2634 -0.1318 0.0164 0.0144 0.0384 0.6524 0.6753 0.5363 0.2531 -0.6194 -0.4583 -0.1034 -0.0903 0.0000 225.4344 T0379.try17-opt2.repack-nonPC.pdb.gz 208 0.5384 1.6594 1.6838 3.0237 3.0067 3.2854 3.4340 0.6923 -5.0129 0.2064 0.1445 -0.1454 0.1283 0.0048 0.0391 0.2141 0.2065 0.1188 0.2054 -0.6660 -0.4857 -0.1163 -0.0941 0.0000 225.5337 T0379.try22-opt2.gromacs0.pdb.gz 208 0.5528 1.6602 1.6811 3.0108 3.0086 3.2606 3.4389 0.6791 -3.9047 0.2015 0.2680 -0.1318 0.0075 0.0096 0.0413 0.6492 0.6727 0.5330 0.2536 -0.6360 -0.4632 -0.1034 -0.0915 0.0000 225.6024 T0379.try3-opt2.gromacs0.pdb.gz 208 0.5366 1.6466 1.6491 3.0437 2.9958 3.2828 3.4418 0.8890 -4.0255 0.1953 0.2337 -0.1358 0.0567 0.0192 0.0236 0.6779 0.7086 0.5596 0.2241 -0.6227 -0.4414 -0.1040 -0.0849 0.0000 225.8413 T0379.try9-opt2.repack-nonPC.pdb.gz 208 0.5614 1.6651 1.6997 3.0253 3.0324 3.4020 3.5949 0.7676 -4.4372 0.4229 0.1167 -0.1133 0.0719 0.0048 0.0181 0.2652 0.2691 0.4282 0.1741 -0.6131 -0.4533 -0.1030 -0.0802 0.0000 225.9244 T0379.try8-opt2.repack-nonPC.pdb.gz 208 0.5619 1.6694 1.6939 3.0470 3.0564 3.4278 3.6085 0.8390 -4.3565 0.4637 0.1155 -0.1130 0.0501 0.0048 0.0154 0.2804 0.3044 0.4581 0.1768 -0.5913 -0.4404 -0.1021 -0.0796 0.0000 226.0404 T0379.try3-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5465 1.6466 1.6491 3.0517 3.0329 3.2937 3.4551 0.8779 -4.0256 0.1953 0.2337 -0.1358 0.0431 0.0192 0.0236 0.6779 0.7086 0.5596 0.2333 -0.6069 -0.4414 -0.1040 -0.0849 0.0000 226.0573 T0379.try22-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5623 1.6602 1.6811 3.0150 3.0127 3.2630 3.4489 0.6696 -3.9175 0.2015 0.2680 -0.1318 0.0158 0.0096 0.0413 0.6492 0.6727 0.5330 0.2495 -0.6443 -0.4632 -0.1034 -0.0915 0.0000 226.6682 T0379.try8-opt1.pdb.gz 208 0.5505 1.6763 1.6957 3.0052 2.9859 3.3951 3.6142 0.8905 -4.4726 0.4979 0.1165 -0.1024 0.0812 0.0048 0.0180 0.2698 0.2734 0.4332 0.2042 -0.5823 -0.4409 -0.1001 -0.0778 0.0000 227.1178 T0379.try16-opt2.repack-nonPC.pdb.gz 208 0.5439 1.6494 1.6577 3.0176 2.9960 3.3090 3.4671 0.7678 -4.8267 0.2943 0.1441 -0.1301 0.0968 0.0625 0.0439 0.2233 0.1974 0.0957 0.2349 -0.6582 -0.4641 -0.1098 -0.0918 0.0000 227.1472 T0379.try9-opt2.gromacs0.pdb.gz 208 0.5498 1.6617 1.7203 3.0062 2.9626 3.3489 3.5850 0.8139 -3.7209 0.2101 0.2340 -0.0926 0.0178 0.0048 0.0299 0.5802 0.6678 0.8626 0.1955 -0.5963 -0.4385 -0.1011 -0.0785 0.0000 227.2784 T0379.try14-opt2.pdb.gz 208 0.5450 1.6276 1.7034 2.9673 2.9470 3.2637 3.4485 0.5676 -4.3812 0.3767 0.1368 -0.1636 0.0870 0.0288 0.0261 0.4046 0.3862 0.2712 0.6033 -0.6445 -0.4418 -0.1026 -0.0797 0.0000 227.3457 T0379.try18-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5687 1.6611 1.7014 3.0372 3.0189 3.3887 3.5973 0.7573 -3.9194 0.2001 0.2376 -0.1030 0.0207 0.0048 0.0260 0.6008 0.6825 0.8765 0.1481 -0.5891 -0.4438 -0.1036 -0.0809 0.0000 227.3795 T0379.try15-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5663 1.6550 1.7142 3.0647 3.0121 3.3991 3.5933 0.7462 -3.9214 0.2197 0.2245 -0.1078 0.0247 0.0144 0.0222 0.5808 0.6690 0.8617 0.1775 -0.5878 -0.4434 -0.1034 -0.0811 0.0000 227.4803 T0379.try8-opt2.gromacs0.pdb.gz 208 0.5539 1.6637 1.7067 3.0090 2.9845 3.3830 3.6002 0.8793 -3.7530 0.2064 0.2270 -0.1119 0.0197 0.0048 0.0292 0.5707 0.6572 0.8509 0.1999 -0.5951 -0.4343 -0.0998 -0.0773 0.0000 228.5514 T0379.try2-opt2.gromacs0.pdb.gz 208 0.5385 1.6625 1.6689 3.0124 2.9907 3.2686 3.4429 0.6652 -3.6445 0.2098 0.2504 -0.1275 0.0522 0.0096 0.0326 0.6715 0.6900 0.5519 0.2236 -0.6340 -0.4373 -0.1040 -0.0846 0.0000 228.7038 T0379.try2-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5438 1.6625 1.6689 3.0482 3.0135 3.2963 3.4459 0.7035 -3.5506 0.2098 0.2504 -0.1275 0.0358 0.0096 0.0326 0.6715 0.6900 0.5519 0.2242 -0.6086 -0.4373 -0.1040 -0.0846 0.0000 229.6466 T0379.try16-opt2.gromacs0.pdb.gz 208 0.5453 1.6479 1.6688 3.0234 2.9967 3.2981 3.4797 0.7417 -3.7318 0.2164 0.2543 -0.1161 0.0186 0.0240 0.0459 0.6555 0.6773 0.5420 0.2489 -0.6355 -0.4349 -0.1083 -0.0912 0.0000 229.7550 T0379.try17-opt1.pdb.gz 208 0.5375 1.6647 1.6600 2.9861 2.9549 3.2465 3.4368 0.6706 -5.0974 0.2138 0.1494 -0.1757 0.1942 0.0096 0.0397 0.2673 0.2597 0.1513 0.2032 -0.6440 -0.4766 -0.1130 -0.0915 0.0000 229.8182 T0379.try7-opt2.gromacs0.pdb.gz 208 0.5508 1.6675 1.7129 3.0397 3.0282 3.4346 3.6301 0.9169 -3.8523 0.2414 0.2268 -0.1139 0.0314 0.0048 0.0191 0.5939 0.6621 0.8627 0.1811 -0.5648 -0.4244 -0.0953 -0.0760 0.0000 230.0401 T0379.try16-opt1.pdb.gz 208 0.5455 1.6642 1.6586 2.9891 2.9779 3.2739 3.4637 0.7390 -4.8694 0.2816 0.1470 -0.1267 0.1310 0.0721 0.0468 0.2404 0.2002 0.0984 0.2477 -0.6307 -0.4520 -0.1077 -0.0894 0.0000 230.1491 T0379.try9-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5564 1.6617 1.7203 3.0416 3.0317 3.3845 3.5988 0.7760 -3.9115 0.2101 0.2340 -0.0926 0.0266 0.0048 0.0299 0.5802 0.6678 0.8626 0.1810 -0.5816 -0.4385 -0.1011 -0.0785 0.0000 230.1579 T0379.try7-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5540 1.6675 1.7129 3.0536 3.0635 3.4556 3.6323 0.8792 -3.9548 0.2414 0.2268 -0.1139 0.0245 0.0048 0.0191 0.5939 0.6621 0.8627 0.1748 -0.5660 -0.4244 -0.0953 -0.0760 0.0000 230.2222 T0379.try7-opt2.repack-nonPC.pdb.gz 208 0.5585 1.6709 1.7097 3.0557 3.0654 3.4668 3.6359 0.8989 -4.5041 0.5230 0.1139 -0.0974 0.0715 0.0192 0.0164 0.2937 0.3014 0.4957 0.1737 -0.5976 -0.4415 -0.0990 -0.0776 0.0000 230.2290 T0379.try8-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5579 1.6637 1.7067 3.0513 3.0452 3.4243 3.6074 0.8459 -3.9104 0.2064 0.2270 -0.1119 0.0284 0.0048 0.0292 0.5707 0.6572 0.8509 0.1851 -0.5755 -0.4343 -0.0998 -0.0773 0.0000 231.6061 T0379.try2-opt2.repack-nonPC.pdb.gz 208 0.5379 1.6632 1.6603 3.0570 3.0251 3.3006 3.4445 0.6916 -4.7947 0.2179 0.1506 -0.1730 0.1477 0.0096 0.0408 0.2689 0.2616 0.1535 0.2201 -0.6508 -0.4686 -0.1116 -0.0904 0.0000 231.6753 T0379.try14-opt2.repack-nonPC.pdb.gz 208 0.5406 1.6276 1.7034 3.0278 3.0144 3.3125 3.4556 0.6548 -4.5697 0.3767 0.1368 -0.1636 0.1008 0.0288 0.0261 0.4046 0.3862 0.2712 0.6009 -0.6016 -0.4418 -0.1026 -0.0797 0.0000 231.8950 T0379.try14-opt1.pdb.gz 208 0.5499 1.6239 1.7074 2.9853 2.9693 3.2780 3.4497 0.5722 -4.4526 0.3889 0.1383 -0.1655 0.1086 0.0288 0.0307 0.3583 0.3554 0.2537 0.6064 -0.6217 -0.4381 -0.1015 -0.0785 0.0000 231.9472 T0379.try7-opt2.pdb.gz 208 0.5528 1.6709 1.7097 3.0097 3.0094 3.4278 3.6260 0.9191 -4.5430 0.5230 0.1139 -0.0974 0.1212 0.0192 0.0164 0.2937 0.3014 0.4957 0.1904 -0.5718 -0.4415 -0.0990 -0.0776 0.0000 232.2497 T0379.try16-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5469 1.6479 1.6688 3.0477 3.0284 3.3144 3.4805 0.7473 -3.6355 0.2164 0.2543 -0.1161 0.0246 0.0240 0.0459 0.6555 0.6773 0.5420 0.2437 -0.6065 -0.4349 -0.1083 -0.0912 0.0000 232.4768 T0379.try2-opt2.pdb.gz 208 0.5350 1.6632 1.6603 2.9960 2.9652 3.2502 3.4395 0.6643 -5.0836 0.2179 0.1506 -0.1730 0.2153 0.0096 0.0408 0.2689 0.2616 0.1535 0.2255 -0.6289 -0.4686 -0.1116 -0.0904 0.0000 233.3776 T0379.try13-opt2.pdb.gz 208 0.5499 1.6323 1.7065 2.9892 2.9731 3.2844 3.4511 0.5762 -4.4078 0.4077 0.1385 -0.1608 0.1173 0.0288 0.0301 0.3804 0.3758 0.2782 0.6084 -0.6095 -0.4363 -0.1000 -0.0774 0.0000 233.8397 T0379.try3-opt2.repack-nonPC.pdb.gz 208 0.5403 1.6427 1.6669 3.0602 3.0437 3.3190 3.4521 0.8632 -4.7046 0.3333 0.1470 -0.1404 0.1462 0.0288 0.0388 0.1934 0.1633 0.0904 0.2360 -0.6046 -0.4501 -0.1057 -0.0868 0.0000 234.7233 T0379.try14-opt2.gromacs0.pdb.gz 208 0.5447 1.6593 1.7130 2.9905 2.9614 3.2809 3.4484 0.5663 -3.2596 0.2267 0.2655 -0.1406 0.0190 0.0096 0.0448 0.6845 0.7123 0.5633 0.5986 -0.6557 -0.4252 -0.1025 -0.0790 0.0000 235.4008 T0379.try3-opt2.pdb.gz 208 0.5345 1.6427 1.6669 3.0099 2.9789 3.2687 3.4400 0.8880 -5.0498 0.3333 0.1470 -0.1404 0.2098 0.0288 0.0388 0.1934 0.1633 0.0904 0.2250 -0.6016 -0.4501 -0.1057 -0.0868 0.0000 235.6625 T0379.try1-opt2.gromacs0.pdb.gz 208 0.5396 1.6864 1.6860 2.9797 2.9839 3.2939 3.4858 0.7274 -3.5815 0.2358 0.2673 -0.1016 0.0535 0.0529 0.0562 0.6842 0.7150 0.5807 0.2363 -0.6491 -0.4379 -0.1055 -0.0886 0.0000 236.6767 T0379.try1-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5412 1.6864 1.6860 3.0164 3.0237 3.3139 3.4865 0.7468 -3.5783 0.2358 0.2673 -0.1016 0.0420 0.0529 0.0562 0.6842 0.7150 0.5807 0.2362 -0.6239 -0.4379 -0.1055 -0.0886 0.0000 237.7730 T0379.try13-opt2.gromacs0.pdb.gz 208 0.5532 1.6530 1.7078 3.0155 2.9788 3.3008 3.4507 0.5763 -3.4655 0.2439 0.2715 -0.1601 0.0234 0.0192 0.0490 0.6693 0.6810 0.5343 0.5975 -0.6299 -0.4237 -0.1002 -0.0775 0.0000 237.7735 T0379.try14-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5548 1.6593 1.7130 3.0100 2.9978 3.3325 3.4609 0.5883 -3.3198 0.2267 0.2655 -0.1406 0.0269 0.0096 0.0448 0.6845 0.7123 0.5633 0.5951 -0.6027 -0.4252 -0.1025 -0.0790 0.0000 238.5958 T0379.try13-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5544 1.6530 1.7078 3.0024 2.9808 3.3139 3.4607 0.5916 -3.4238 0.2439 0.2715 -0.1601 0.0279 0.0192 0.0490 0.6693 0.6810 0.5343 0.5910 -0.5849 -0.4237 -0.1002 -0.0775 0.0000 238.6875 T0379.try1-opt2.repack-nonPC.pdb.gz 208 0.5477 1.6696 1.6646 3.0687 3.0140 3.2920 3.4750 0.7101 -4.9050 0.2250 0.1587 -0.1266 0.1543 0.0721 0.0636 0.1752 0.1558 0.0610 0.2225 -0.6295 -0.4519 -0.1091 -0.0904 0.0000 238.7217 T0379.try13-opt2.repack-nonPC.pdb.gz 208 0.5467 1.6323 1.7065 3.0201 3.0226 3.3248 3.4583 0.6201 -4.4448 0.4077 0.1385 -0.1608 0.1422 0.0288 0.0301 0.3804 0.3758 0.2782 0.6137 -0.5986 -0.4363 -0.1000 -0.0774 0.0000 238.9448 T0379.try13-opt1.pdb.gz 208 0.5572 1.6234 1.7125 3.0031 2.9855 3.2896 3.4593 0.5961 -4.4032 0.4297 0.1394 -0.1612 0.1507 0.0385 0.0322 0.3828 0.3678 0.2818 0.6085 -0.6019 -0.4294 -0.0957 -0.0735 0.0000 239.5137 T0379.try1-opt2.pdb.gz 208 0.5466 1.6696 1.6646 2.9697 2.9501 3.2721 3.4726 0.7292 -5.0589 0.2250 0.1587 -0.1266 0.2151 0.0721 0.0636 0.1752 0.1558 0.0610 0.2243 -0.6393 -0.4519 -0.1091 -0.0904 0.0000 240.1966 T0379.try11-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5562 1.6602 1.7183 3.0278 3.0198 3.3312 3.4746 0.6455 -3.4467 0.2384 0.2693 -0.1373 0.0271 0.0192 0.0484 0.6794 0.7054 0.5569 0.5972 -0.5623 -0.4033 -0.0956 -0.0720 0.0000 241.5520 T0379.try11-opt2.gromacs0.pdb.gz 208 0.5558 1.6602 1.7183 3.0384 3.0211 3.3252 3.4783 0.6323 -3.4287 0.2384 0.2693 -0.1373 0.0303 0.0192 0.0484 0.6794 0.7054 0.5569 0.5978 -0.5987 -0.4033 -0.0956 -0.0720 0.0000 241.9232 T0379.try11-opt2.pdb.gz 208 0.5559 1.6365 1.7239 3.0269 3.0003 3.3120 3.4783 0.6318 -4.5246 0.4146 0.1429 -0.1623 0.1677 0.0481 0.0374 0.3700 0.3471 0.2596 0.6051 -0.5895 -0.4236 -0.0945 -0.0718 0.0000 243.6838 T0379.try23-opt1-scwrl.pdb.gz 208 0.5551 1.6467 1.6781 3.0927 3.0730 3.2991 3.4590 0.6133 -5.1722 0.2031 0.1901 -0.1256 0.3112 0.0337 0.0220 0.3194 0.3149 0.2048 0.2342 -0.6507 -0.4825 -0.1091 -0.0944 0.0000 243.7361 T0379.try11-opt2.repack-nonPC.pdb.gz 208 0.5617 1.6365 1.7239 3.0628 3.0309 3.3306 3.4747 0.6439 -4.3965 0.4146 0.1429 -0.1623 0.1523 0.0481 0.0374 0.3700 0.3471 0.2596 0.6003 -0.6037 -0.4236 -0.0945 -0.0718 0.0000 244.5691 T0379.try5-opt2.gromacs0.pdb.gz 208 0.5676 1.7091 1.7474 3.0253 3.0047 3.3893 3.5745 0.6721 -3.3045 0.2355 0.2542 -0.1325 0.0576 0.0192 0.0477 0.5601 0.6804 0.8732 0.5266 -0.5534 -0.4387 -0.0981 -0.0775 0.0000 245.4317 T0379.try10-opt2.gromacs0.pdb.gz 208 0.5511 1.6760 1.7093 3.0334 3.0261 3.3242 3.4734 0.3300 -3.5167 0.2381 0.2660 -0.1331 0.0562 0.0288 0.0576 0.7270 0.6770 0.5358 0.5949 -0.5803 -0.4133 -0.0959 -0.0738 0.0000 245.4469 T0379.try6-opt2.gromacs0.pdb.gz 208 0.5683 1.7086 1.7648 3.0481 3.0079 3.3600 3.5370 0.4310 -3.2919 0.3314 0.2502 -0.0391 0.0369 0.0048 0.0517 0.6379 0.8036 0.9681 0.5593 -0.5784 -0.4287 -0.1013 -0.0787 0.0000 245.7479 T0379.try12-opt2.pdb.gz 208 0.5469 1.6592 1.7121 3.0644 3.0862 3.3719 3.5039 0.8308 -4.4928 0.2605 0.1473 -0.1320 0.1061 0.0240 0.0431 0.4382 0.4158 0.3153 0.7791 -0.5520 -0.4108 -0.0880 -0.0645 0.0000 246.1229 T0379.try10-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5470 1.6760 1.7093 3.0706 3.0567 3.3505 3.4810 0.3342 -3.6833 0.2381 0.2660 -0.1331 0.0556 0.0288 0.0576 0.7270 0.6770 0.5358 0.5889 -0.5769 -0.4133 -0.0959 -0.0738 0.0000 246.4611 T0379.try12-opt2.gromacs0.pdb.gz 208 0.5481 1.6658 1.7164 3.0969 3.1015 3.3859 3.5008 0.8272 -3.5684 0.2539 0.2521 -0.1011 0.0276 0.0337 0.0379 0.7412 0.7068 0.6016 0.7828 -0.5727 -0.3987 -0.0867 -0.0635 0.0000 246.6274 T0379.try10-opt2.repack-nonPC.pdb.gz 208 0.5436 1.6651 1.6913 3.0558 3.0406 3.3331 3.4694 0.3406 -4.9161 0.1929 0.1740 -0.1410 0.1665 0.0481 0.0652 0.2657 0.2137 0.0887 0.5833 -0.5963 -0.4235 -0.1000 -0.0763 0.0000 246.8823 T0379.try5-opt2.pdb.gz 208 0.5667 1.7098 1.7419 2.9828 2.9863 3.3685 3.5741 0.6704 -4.3720 0.4231 0.1378 -0.1351 0.1766 0.0192 0.0482 0.1221 0.1563 0.2835 0.5244 -0.5429 -0.4373 -0.0980 -0.0775 0.0000 247.2170 T0379.try5-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5735 1.7091 1.7474 3.0583 3.0303 3.4177 3.5803 0.6703 -3.3106 0.2355 0.2542 -0.1325 0.0562 0.0192 0.0477 0.5601 0.6804 0.8732 0.5347 -0.5664 -0.4387 -0.0981 -0.0775 0.0000 247.2339 T0379.try22-opt1-scwrl.pdb.gz 208 0.5564 1.6541 1.6878 3.1097 3.0792 3.3097 3.4598 0.6134 -5.1097 0.2290 0.2049 -0.1225 0.3187 0.0433 0.0257 0.3219 0.3004 0.1934 0.2345 -0.6389 -0.4779 -0.1079 -0.0933 0.0000 247.3785 T0379.try4-opt2.gromacs0.pdb.gz 208 0.5560 1.6845 1.7453 3.0636 3.0625 3.4030 3.5780 0.5186 -3.3782 0.5032 0.2472 -0.1396 0.0548 0.0240 0.0458 0.6956 0.7438 0.7914 0.5015 -0.5997 -0.4279 -0.1037 -0.0815 0.0000 247.6687 T0379.try6-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5753 1.7086 1.7648 3.1168 3.0285 3.3675 3.5328 0.4310 -3.4563 0.3314 0.2502 -0.0391 0.0484 0.0048 0.0517 0.6379 0.8036 0.9681 0.5474 -0.5728 -0.4287 -0.1013 -0.0787 0.0000 248.0364 T0379.try25-opt1-scwrl.pdb.gz 208 0.5485 1.6510 1.6781 3.1277 3.0937 3.3099 3.4595 0.6294 -5.0938 0.2981 0.1919 -0.1198 0.3276 0.0481 0.0198 0.3351 0.3264 0.2198 0.2303 -0.6181 -0.4549 -0.1029 -0.0917 0.0000 248.4612 T0379.try12-opt2.repack-nonPC.pdb.gz 208 0.5621 1.6592 1.7121 3.1154 3.1469 3.4111 3.5138 0.8702 -4.4227 0.2605 0.1473 -0.1320 0.0926 0.0240 0.0431 0.4382 0.4158 0.3153 0.7819 -0.5762 -0.4108 -0.0880 -0.0645 0.0000 248.6485 T0379.try5-opt2.repack-nonPC.pdb.gz 208 0.5721 1.7098 1.7419 3.0296 3.0469 3.4167 3.5817 0.7047 -4.2429 0.4231 0.1378 -0.1351 0.1528 0.0192 0.0482 0.1221 0.1563 0.2835 0.5285 -0.5708 -0.4373 -0.0980 -0.0775 0.0000 248.9301 T0379.try12-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5596 1.6658 1.7164 3.0984 3.1286 3.4244 3.5086 0.8630 -3.7042 0.2539 0.2521 -0.1011 0.0416 0.0337 0.0379 0.7412 0.7068 0.6016 0.7776 -0.5697 -0.3987 -0.0867 -0.0635 0.0000 249.0428 T0379.try15-opt1-scwrl.pdb.gz 208 0.5677 1.6635 1.6932 3.0568 3.0440 3.4051 3.6097 0.7252 -5.0189 0.4220 0.1123 -0.1144 0.3428 0.0096 0.0118 0.2782 0.3017 0.4554 0.1735 -0.5850 -0.4571 -0.1039 -0.0815 0.0000 249.2917 T0379.try4-opt2.gromacs0.repack-nonPC.pdb.gz 208 0.5640 1.6845 1.7453 3.1244 3.1133 3.4180 3.5854 0.5032 -3.3167 0.5032 0.2472 -0.1396 0.0447 0.0240 0.0458 0.6956 0.7438 0.7914 0.4938 -0.5807 -0.4279 -0.1037 -0.0815 0.0000 249.7421 T0379.try18-opt1-scwrl.pdb.gz 208 0.5665 1.6806 1.6956 3.0650 3.0485 3.3919 3.5954 0.7318 -5.0190 0.4195 0.1159 -0.1109 0.3396 0.0048 0.0157 0.2724 0.2794 0.4377 0.1695 -0.5849 -0.4554 -0.1032 -0.0807 0.0000 250.0972 T0379.try2-opt1.pdb.gz 208 0.5417 1.6730 1.6590 3.0591 3.0250 3.2956 3.4503 0.6811 -4.9700 0.1852 0.1524 -0.1560 0.3403 0.0048 0.0395 0.3737 0.3735 0.2517 0.2573 -0.6254 -0.4540 -0.1035 -0.0840 0.0000 251.7129 T0379.try7-opt1.pdb.gz 208 0.5569 1.6779 1.7245 3.0529 3.0555 3.4633 3.6314 0.9010 -4.3358 0.5987 0.1280 -0.0922 0.2047 0.0288 0.0335 0.3556 0.3922 0.5782 0.1879 -0.5515 -0.4266 -0.0915 -0.0710 0.0000 251.7962 T0379.try3-opt1.pdb.gz 208 0.5405 1.6586 1.6708 3.0688 3.0434 3.2990 3.4457 0.8505 -4.8785 0.3214 0.1573 -0.1239 0.3173 0.0288 0.0366 0.3034 0.2742 0.1939 0.2451 -0.5756 -0.4258 -0.0993 -0.0813 0.0000 252.0990 T0379.try6-opt2.repack-nonPC.pdb.gz 208 0.5711 1.6935 1.7677 3.0819 3.0288 3.3730 3.5317 0.4566 -4.2955 0.5451 0.1533 -0.0677 0.1159 0.0433 0.0718 0.2369 0.3111 0.4449 0.5681 -0.5906 -0.4294 -0.1010 -0.0791 0.0000 253.3040 T0379.try10-opt2.pdb.gz 208 0.5481 1.6651 1.6913 3.0023 2.9973 3.3126 3.4700 0.3283 -5.1822 0.1929 0.1740 -0.1410 0.2676 0.0481 0.0652 0.2657 0.2137 0.0887 0.5852 -0.5638 -0.4235 -0.1000 -0.0763 0.0000 253.3738 T0379.try6-opt2.pdb.gz 208 0.5658 1.6935 1.7677 3.0194 2.9958 3.3478 3.5345 0.4291 -4.5764 0.5451 0.1533 -0.0677 0.1626 0.0433 0.0718 0.2369 0.3111 0.4449 0.5699 -0.5723 -0.4294 -0.1010 -0.0791 0.0000 254.0034 T0379.try4-opt2.repack-nonPC.pdb.gz 208 0.5676 1.6663 1.7392 3.0948 3.1201 3.4341 3.5823 0.5116 -4.7770 0.5557 0.1646 -0.1671 0.1419 0.0433 0.0735 0.1613 0.1589 0.1671 0.5023 -0.5828 -0.4394 -0.1037 -0.0818 0.0000 255.2360 T0379.try4-opt2.pdb.gz 208 0.5522 1.6663 1.7392 3.0170 3.0480 3.3857 3.5745 0.5170 -5.0717 0.5557 0.1646 -0.1671 0.2135 0.0433 0.0735 0.1613 0.1589 0.1671 0.4998 -0.5902 -0.4394 -0.1037 -0.0818 0.0000 256.4258 T0379.try9-opt1-scwrl.pdb.gz 208 0.5662 1.6642 1.6966 3.0632 3.0758 3.4312 3.6092 0.7575 -5.0581 0.4475 0.1157 -0.1119 0.3872 0.0048 0.0163 0.2662 0.2699 0.4291 0.1735 -0.5799 -0.4501 -0.1025 -0.0797 0.0000 256.7292 T0379.try19-opt1-scwrl.pdb.gz 208 0.5581 1.6658 1.6793 3.1240 3.0747 3.3622 3.4858 0.6935 -5.1022 0.3060 0.1912 -0.1350 0.3942 0.0673 0.0235 0.4333 0.4163 0.2930 0.2277 -0.6376 -0.4700 -0.1079 -0.0958 0.0000 256.9671 T0379.try1-opt1.pdb.gz 208 0.5517 1.6746 1.6885 3.0667 3.0328 3.3007 3.4841 0.7610 -4.9090 0.2128 0.1664 -0.1249 0.3340 0.0913 0.0567 0.3508 0.3521 0.2344 0.2396 -0.5995 -0.4421 -0.1037 -0.0857 0.0000 257.9307 T0379.try8-opt1-scwrl.pdb.gz 208 0.5658 1.6763 1.6957 3.0799 3.0952 3.4611 3.6248 0.8215 -5.0233 0.4979 0.1165 -0.1024 0.3774 0.0048 0.0180 0.2698 0.2734 0.4332 0.1830 -0.5670 -0.4409 -0.1001 -0.0778 0.0000 259.1950 T0379.try11-opt1.pdb.gz 208 0.5525 1.6644 1.7075 3.0638 3.0565 3.3642 3.5041 0.7354 -4.3192 0.3629 0.1479 -0.1525 0.3108 0.0577 0.0255 0.5366 0.5113 0.4122 0.6268 -0.5615 -0.3974 -0.0885 -0.0667 0.0000 261.0947 T0379.try5-opt1.pdb.gz 208 0.5702 1.7336 1.7572 3.0509 3.0436 3.4282 3.5969 0.6965 -4.1832 0.4754 0.1375 -0.1163 0.2711 0.0192 0.0541 0.2691 0.3319 0.5099 0.5830 -0.5406 -0.4256 -0.0943 -0.0741 0.0000 266.5719 T0379.try10-opt1.pdb.gz 208 0.5590 1.6776 1.6882 3.0797 3.0267 3.3347 3.4799 0.3383 -4.9178 0.1863 0.1743 -0.1379 0.3820 0.0625 0.0555 0.4502 0.3959 0.2628 0.5731 -0.5653 -0.4151 -0.0952 -0.0717 0.0000 267.9733 T0379.try12-opt1.pdb.gz 208 0.5489 1.6538 1.7230 3.1547 3.1566 3.4111 3.5192 0.8736 -4.1328 0.2827 0.1675 -0.1159 0.1948 0.0240 0.0555 0.5253 0.5038 0.3835 0.9145 -0.5428 -0.3974 -0.0835 -0.0603 0.0000 268.2195 T0379.try7-opt1-scwrl.pdb.gz 208 0.5619 1.6779 1.7245 3.0939 3.1255 3.5225 3.6441 0.8686 -4.7769 0.5987 0.1280 -0.0922 0.3887 0.0288 0.0335 0.3556 0.3922 0.5782 0.1679 -0.5438 -0.4266 -0.0915 -0.0710 0.0000 271.4364 T0379.try6-opt1-scwrl.pdb.gz 208 0.5737 1.6973 1.7569 3.1252 3.0945 3.4019 3.5556 0.5140 -4.6848 0.4778 0.1598 -0.0618 0.2705 0.0481 0.0764 0.3124 0.3969 0.5617 0.5801 -0.5230 -0.4216 -0.0920 -0.0709 0.0000 272.9847 T0379.try26-opt1-scwrl.pdb.gz 208 0.5400 1.6443 1.6700 3.2081 3.1218 3.3208 3.4630 0.6497 -5.7364 0.2027 0.1293 -0.1497 0.6060 0.0048 0.0274 0.2315 0.2190 0.1180 0.1996 -0.6325 -0.4880 -0.1165 -0.0949 0.0000 273.0514 T0379.try6-opt1.pdb.gz 208 0.5661 1.6973 1.7569 3.1047 3.0627 3.3850 3.5533 0.5240 -4.3995 0.4778 0.1598 -0.0618 0.2738 0.0481 0.0764 0.3124 0.3969 0.5617 0.5838 -0.5316 -0.4216 -0.0920 -0.0709 0.0000 273.1728 T0379.try24-opt1-scwrl.pdb.gz 208 0.5406 1.6458 1.6703 3.2031 3.1098 3.3253 3.4626 0.6509 -5.7335 0.1982 0.1314 -0.1552 0.6159 0.0096 0.0274 0.2476 0.2336 0.1439 0.1989 -0.6398 -0.4896 -0.1179 -0.0963 0.0000 273.6716 T0379.try4-opt1.pdb.gz 208 0.5693 1.6652 1.7486 3.1191 3.1222 3.4496 3.6023 0.5928 -4.8055 0.5569 0.1557 -0.1574 0.3431 0.0433 0.0709 0.2758 0.2656 0.2506 0.6139 -0.5744 -0.4289 -0.1007 -0.0791 0.0000 278.0865 T0379.try16-opt1-scwrl.pdb.gz 208 0.5586 1.6642 1.6586 3.1735 3.0804 3.3506 3.4880 0.6804 -5.4713 0.2816 0.1470 -0.1267 0.5709 0.0721 0.0468 0.2404 0.2002 0.0984 0.2233 -0.5993 -0.4520 -0.1077 -0.0894 0.0000 278.6882 T0379.try21-opt1-scwrl.pdb.gz 208 0.5456 1.6450 1.6724 3.2305 3.1296 3.3272 3.4616 0.6524 -5.8054 0.2047 0.1353 -0.1547 0.7080 0.0048 0.0317 0.2214 0.2112 0.1114 0.1996 -0.6391 -0.4865 -0.1170 -0.0946 0.0000 285.0096 T0379.try2-opt1-scwrl.pdb.gz 208 0.5452 1.6730 1.6590 3.2211 3.1324 3.3383 3.4715 0.6711 -5.2242 0.1852 0.1524 -0.1560 0.6657 0.0048 0.0395 0.3737 0.3735 0.2517 0.2331 -0.6089 -0.4540 -0.1035 -0.0840 0.0000 289.4507 T0379.try20-opt1-scwrl.pdb.gz 208 0.5417 1.6560 1.6647 3.2398 3.1278 3.3361 3.4639 0.6758 -5.7630 0.2109 0.1413 -0.1575 0.7386 0.0048 0.0349 0.2247 0.2154 0.1163 0.1992 -0.6368 -0.4851 -0.1163 -0.0947 0.0000 289.7791 T0379.try1-opt1-scwrl.pdb.gz 208 0.5532 1.6746 1.6885 3.1873 3.0927 3.3619 3.5049 0.6949 -5.2318 0.2128 0.1664 -0.1249 0.6251 0.0913 0.0567 0.3508 0.3521 0.2344 0.2438 -0.6084 -0.4421 -0.1037 -0.0857 0.0000 290.3848 T0379.try5-opt1-scwrl.pdb.gz 208 0.5958 1.7336 1.7572 3.0901 3.1468 3.4921 3.6092 0.7102 -4.8334 0.4754 0.1375 -0.1163 0.5040 0.0192 0.0541 0.2691 0.3319 0.5099 0.5647 -0.5536 -0.4256 -0.0943 -0.0741 0.0000 291.2598 T0379.try17-opt1-scwrl.pdb.gz 208 0.5535 1.6647 1.6600 3.2292 3.1590 3.3406 3.4678 0.6526 -5.4735 0.2138 0.1494 -0.1757 0.7181 0.0096 0.0397 0.2673 0.2597 0.1513 0.2049 -0.6293 -0.4766 -0.1130 -0.0915 0.0000 292.1800 T0379.try3-opt1-scwrl.pdb.gz 208 0.5544 1.6586 1.6708 3.1545 3.1215 3.3543 3.4640 0.7923 -5.1332 0.3214 0.1573 -0.1239 0.6957 0.0288 0.0366 0.3034 0.2742 0.1939 0.2414 -0.5810 -0.4258 -0.0993 -0.0813 0.0000 293.3473 T0379.try14-opt1-scwrl.pdb.gz 208 0.5659 1.6239 1.7074 3.1589 3.0892 3.3583 3.4714 0.5684 -5.3467 0.3889 0.1383 -0.1655 0.7550 0.0288 0.0307 0.3583 0.3554 0.2537 0.5821 -0.5863 -0.4381 -0.1015 -0.0785 0.0000 300.1417 T0379.try4-opt1-scwrl.pdb.gz 208 0.5834 1.6652 1.7486 3.1424 3.2215 3.5046 3.6243 0.6404 -5.1259 0.5569 0.1557 -0.1574 0.5386 0.0433 0.0709 0.2758 0.2656 0.2506 0.5953 -0.5610 -0.4289 -0.1007 -0.0791 0.0000 300.1787 T0379.try11-opt1-scwrl.pdb.gz 208 0.5609 1.6644 1.7075 3.1723 3.1203 3.4107 3.5138 0.7238 -5.0273 0.3629 0.1479 -0.1525 0.7139 0.0577 0.0255 0.5366 0.5113 0.4122 0.5987 -0.5560 -0.3974 -0.0885 -0.0667 0.0000 302.2575 T0379.try10-opt1-scwrl.pdb.gz 208 0.5596 1.6776 1.6882 3.1997 3.1055 3.3558 3.4904 0.3104 -5.2997 0.1863 0.1743 -0.1379 0.7188 0.0625 0.0555 0.4502 0.3959 0.2628 0.5582 -0.5573 -0.4151 -0.0952 -0.0717 0.0000 304.2039 T0379.try13-opt1-scwrl.pdb.gz 208 0.5592 1.6234 1.7125 3.1773 3.1055 3.3667 3.4742 0.5779 -5.1780 0.4297 0.1394 -0.1612 0.7642 0.0385 0.0322 0.3828 0.3678 0.2818 0.5865 -0.5826 -0.4294 -0.0957 -0.0735 0.0000 304.6398 T0379.try12-opt1-scwrl.pdb.gz 208 0.5580 1.6538 1.7230 3.3092 3.2247 3.4674 3.5372 0.7980 -4.9959 0.2827 0.1675 -0.1159 0.6615 0.0240 0.0555 0.5253 0.5038 0.3835 0.9063 -0.5491 -0.3974 -0.0835 -0.0603 0.0000 316.2285