# 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) + 18 * dry8(8) + 5 * dry12(12) + 2 * phobic_fit + 5 * sidechain + 10 * n_ca_c + 10 * bad_peptide + 5 * bystroff + 80 * soft_clashes + 2 * backbone_clashes + 150 * 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 T0360.try13-opt2.pdb.gz 141 0.5531 1.6176 1.6388 2.8186 2.9441 3.3660 3.6476 0.3994 -6.0246 0.1859 0.1289 -0.1133 0.0162 0.0000 0.0085 -0.0241 0.0572 0.0315 0.0000 -0.6861 -0.5022 -0.0552 -0.0227 0.0000 0.0000 0.0000 224.6756 T0360.try12-opt2.pdb.gz 141 0.5360 1.5249 1.5971 2.8244 2.9498 3.4002 3.6867 0.5992 -5.7575 0.1840 0.1204 -0.1452 0.0343 0.0142 0.0066 -0.0461 -0.0360 -0.0591 0.0000 -0.7465 -0.5466 -0.0681 -0.0187 0.0000 0.0000 0.0000 226.1274 T0360.try13-opt1.pdb.gz 141 0.5511 1.6176 1.6440 2.8480 2.9494 3.3746 3.6569 0.4088 -5.9110 0.1868 0.1275 -0.1038 0.0212 0.0000 0.0074 -0.0005 0.0790 0.0534 0.0000 -0.6671 -0.4999 -0.0556 -0.0226 0.0000 0.0000 0.0000 226.8562 T0360.try18-opt2.pdb.gz 141 0.5679 1.6233 1.6506 2.8431 2.9741 3.3400 3.5878 -0.0421 -5.9055 0.2368 0.0852 -0.1650 0.0493 0.0142 0.0116 -0.1299 -0.1213 -0.1300 0.0000 -0.7416 -0.5749 -0.0505 -0.0203 0.0000 0.0000 0.0000 226.9705 T0360.try14-opt2.pdb.gz 141 0.5334 1.5660 1.6036 2.8276 2.9323 3.3759 3.7023 0.4943 -6.2114 0.2385 0.0792 -0.1199 0.0660 0.0142 0.0215 -0.1800 -0.2478 -0.2697 0.0000 -0.7102 -0.5424 -0.0647 -0.0212 0.0000 0.0000 0.0000 227.1010 T0360.try11-opt2.pdb.gz 141 0.5386 1.6149 1.6466 2.7845 2.9367 3.4241 3.7251 1.8140 -6.2030 0.2062 0.1277 -0.1427 0.0392 0.0071 0.0138 -0.3085 -0.3485 -0.3762 0.0000 -0.7873 -0.6401 -0.0301 -0.0083 0.0000 0.0000 0.0000 228.0731 T0360.try8-opt2.pdb.gz 141 0.5545 1.6185 1.6486 2.8541 2.9484 3.3761 3.6571 0.4104 -5.8183 0.1793 0.1350 -0.1136 0.0219 0.0000 0.0098 0.0234 0.1162 0.1041 0.0000 -0.6608 -0.4979 -0.0560 -0.0229 0.0000 0.0000 0.0000 228.1420 T0360.try12-opt1.pdb.gz 141 0.5325 1.5227 1.6044 2.8274 2.9687 3.4209 3.6963 0.6289 -5.6031 0.1874 0.1298 -0.1452 0.0400 0.0284 0.0064 -0.0458 -0.0359 -0.0586 0.0000 -0.7421 -0.5472 -0.0677 -0.0181 0.0000 0.0000 0.0000 228.6664 T0360.try10-opt2.pdb.gz 141 0.5269 1.5166 1.5990 2.8334 2.9718 3.4226 3.7007 0.6225 -5.5612 0.1937 0.1309 -0.1340 0.0435 0.0213 0.0092 -0.0722 -0.0544 -0.0785 0.0000 -0.7372 -0.5461 -0.0657 -0.0184 0.0000 0.0000 0.0000 229.8070 T0360.try14-opt1.pdb.gz 141 0.5374 1.5640 1.6075 2.8452 2.9452 3.3816 3.7054 0.4988 -6.1729 0.2435 0.0799 -0.1179 0.0792 0.0142 0.0232 -0.1835 -0.2516 -0.2734 0.0000 -0.7030 -0.5407 -0.0636 -0.0209 0.0000 0.0000 0.0000 229.8147 T0360.try14-opt2.gromacs0.pdb.gz 141 0.5392 1.5742 1.6056 2.8712 2.9626 3.3800 3.7041 0.4964 -5.3651 0.1376 0.1877 -0.1172 0.0133 0.0142 0.0107 0.1204 0.1055 0.0674 0.0000 -0.7093 -0.5403 -0.0643 -0.0200 0.0000 0.0000 0.0000 229.9632 T0360.try13-opt2.gromacs0.pdb.gz 141 0.5508 1.6461 1.6626 2.8563 2.9662 3.3699 3.6476 0.3962 -5.4818 0.1478 0.2174 -0.1318 0.0061 0.0142 0.0068 0.1566 0.2469 0.2244 0.0000 -0.6647 -0.4883 -0.0542 -0.0214 0.0000 0.0000 0.0000 230.2040 T0360.try11-opt1.pdb.gz 141 0.5386 1.6139 1.6509 2.7970 2.9463 3.4286 3.7311 1.8194 -6.1479 0.2292 0.1281 -0.1443 0.0460 0.0142 0.0143 -0.3040 -0.3438 -0.3714 0.0000 -0.7709 -0.6253 -0.0299 -0.0083 0.0000 0.0000 0.0000 230.2320 T0360.try18-opt1.pdb.gz 141 0.5700 1.6236 1.6596 2.8899 2.9785 3.3390 3.5824 -0.0462 -5.8472 0.2645 0.0856 -0.1650 0.0760 0.0142 0.0122 -0.1291 -0.1190 -0.1282 0.0000 -0.7424 -0.5695 -0.0502 -0.0203 0.0000 0.0000 0.0000 231.1595 T0360.try13-opt2.repack-nonPC.pdb.gz 141 0.5572 1.6176 1.6388 2.9220 2.9816 3.4032 3.6725 0.4038 -5.7854 0.1859 0.1289 -0.1133 0.0227 0.0000 0.0085 -0.0241 0.0572 0.0315 0.0000 -0.6426 -0.5022 -0.0552 -0.0227 0.0000 0.0000 0.0000 231.1817 T0360.try9-opt2.pdb.gz 141 0.5469 1.6077 1.6482 2.7990 2.9613 3.4494 3.7436 1.8208 -6.1465 0.2345 0.1315 -0.1443 0.0436 0.0071 0.0151 -0.3035 -0.3432 -0.3708 0.0000 -0.7708 -0.6237 -0.0293 -0.0082 0.0000 0.0000 0.0000 231.2929 T0360.try12-opt2.repack-nonPC.pdb.gz 141 0.5504 1.5249 1.5971 2.9220 3.0197 3.4542 3.7277 0.5994 -5.8941 0.1840 0.1204 -0.1452 0.0334 0.0142 0.0066 -0.0461 -0.0360 -0.0591 0.0000 -0.7011 -0.5466 -0.0681 -0.0187 0.0000 0.0000 0.0000 231.5246 T0360.try8-opt1.pdb.gz 141 0.5503 1.6376 1.6661 2.9181 2.9843 3.4020 3.6746 0.4566 -5.7364 0.1778 0.1380 -0.1264 0.0300 0.0071 0.0055 0.0711 0.1544 0.1431 0.0000 -0.6427 -0.5001 -0.0550 -0.0218 0.0000 0.0000 0.0000 232.4457 T0360.try5-opt2.gromacs0.pdb.gz 141 0.5429 1.5677 1.6202 2.8627 2.9684 3.3738 3.7114 0.5063 -5.2389 0.1606 0.2007 -0.1187 0.0321 0.0142 0.0110 0.1013 0.0617 0.0251 0.0000 -0.6815 -0.5398 -0.0635 -0.0196 0.0000 0.0000 0.0000 232.5044 T0360.try8-opt2.gromacs0.pdb.gz 141 0.5569 1.6534 1.6709 2.8979 2.9764 3.3822 3.6585 0.4086 -5.3938 0.1408 0.2225 -0.1060 0.0057 0.0142 0.0072 0.1344 0.2190 0.1991 0.0000 -0.6548 -0.4841 -0.0547 -0.0212 0.0000 0.0000 0.0000 232.5331 T0360.try18-opt2.repack-nonPC.pdb.gz 141 0.5949 1.6233 1.6506 2.9009 3.0474 3.3860 3.6221 -0.0171 -5.8580 0.2368 0.0852 -0.1650 0.0526 0.0142 0.0116 -0.1299 -0.1213 -0.1300 0.0000 -0.7400 -0.5749 -0.0505 -0.0203 0.0000 0.0000 0.0000 232.5817 T0360.try10-opt2.repack-nonPC.pdb.gz 141 0.5494 1.5166 1.5990 2.9126 3.0134 3.4583 3.7352 0.6262 -5.7323 0.1937 0.1309 -0.1340 0.0371 0.0213 0.0092 -0.0722 -0.0544 -0.0785 0.0000 -0.7092 -0.5461 -0.0657 -0.0184 0.0000 0.0000 0.0000 232.9716 T0360.try14-opt2.repack-nonPC.pdb.gz 141 0.5568 1.5660 1.6036 2.9234 2.9900 3.3991 3.7256 0.5128 -5.9296 0.2385 0.0792 -0.1199 0.0595 0.0142 0.0215 -0.1800 -0.2478 -0.2697 0.0000 -0.7043 -0.5424 -0.0647 -0.0212 0.0000 0.0000 0.0000 233.0750 T0360.try12-opt2.gromacs0.pdb.gz 141 0.5491 1.5524 1.6414 2.8509 2.9818 3.4055 3.6853 0.5970 -5.1998 0.1724 0.2132 -0.1394 0.0147 0.0142 0.0149 0.1024 0.1475 0.1120 0.0000 -0.7363 -0.5345 -0.0658 -0.0175 0.0000 0.0000 0.0000 233.1001 T0360.try15-opt2.pdb.gz 141 0.5330 1.5037 1.5756 2.8776 3.0230 3.4821 3.7684 2.6525 -6.3905 0.2217 0.0863 -0.1306 0.0487 0.0000 0.0188 -0.2188 -0.2749 -0.3048 0.0000 -0.8003 -0.6197 -0.0530 -0.0223 0.0000 0.0000 0.0000 233.3539 T0360.try18-opt2.gromacs0.pdb.gz 141 0.5773 1.6511 1.6675 2.8712 3.0002 3.3540 3.5914 -0.0427 -5.0619 0.1536 0.2034 -0.1523 0.0127 0.0142 0.0186 0.0532 0.0488 0.0358 0.0000 -0.7235 -0.5497 -0.0489 -0.0193 0.0000 0.0000 0.0000 233.3896 T0360.try11-opt2.repack-nonPC.pdb.gz 141 0.5671 1.6149 1.6466 2.8392 3.0163 3.5005 3.7543 1.8492 -6.2812 0.2062 0.1277 -0.1427 0.0463 0.0071 0.0138 -0.3085 -0.3485 -0.3762 0.0000 -0.7598 -0.6401 -0.0301 -0.0083 0.0000 0.0000 0.0000 234.1599 T0360.try5-opt2.pdb.gz 141 0.5381 1.5737 1.6075 2.8349 2.9467 3.3751 3.7057 0.5069 -6.1832 0.2569 0.0805 -0.1211 0.1305 0.0071 0.0262 -0.1752 -0.2206 -0.2358 0.0000 -0.6908 -0.5462 -0.0641 -0.0208 0.0000 0.0000 0.0000 234.3101 T0360.try13-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5555 1.6461 1.6626 2.9500 2.9934 3.3966 3.6742 0.4071 -5.5650 0.1478 0.2174 -0.1318 0.0157 0.0142 0.0068 0.1566 0.2469 0.2244 0.0000 -0.6499 -0.4883 -0.0542 -0.0214 0.0000 0.0000 0.0000 234.4984 T0360.try14-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5597 1.5742 1.6056 2.9119 3.0091 3.4055 3.7263 0.5141 -5.3112 0.1376 0.1877 -0.1172 0.0283 0.0142 0.0107 0.1204 0.1055 0.0674 0.0000 -0.6977 -0.5403 -0.0643 -0.0200 0.0000 0.0000 0.0000 234.8088 T0360.try10-opt1.pdb.gz 141 0.5363 1.5272 1.6047 2.8891 3.0092 3.4468 3.7114 0.6120 -5.4958 0.2269 0.1516 -0.1306 0.0435 0.0000 0.0148 -0.0773 -0.0591 -0.0817 0.0000 -0.7145 -0.5338 -0.0651 -0.0180 0.0000 0.0000 0.0000 234.9957 T0360.try5-opt2.repack-nonPC.pdb.gz 141 0.5556 1.5737 1.6075 2.8932 2.9850 3.4089 3.7308 0.5206 -5.9709 0.2569 0.0805 -0.1211 0.0826 0.0071 0.0262 -0.1752 -0.2206 -0.2358 0.0000 -0.6969 -0.5462 -0.0641 -0.0208 0.0000 0.0000 0.0000 235.1397 T0360.try1-opt2.pdb.gz 141 0.5457 1.6054 1.6245 2.8996 3.0315 3.4580 3.7538 0.7866 -6.3995 0.2316 0.0893 -0.1526 0.0888 0.0142 0.0144 -0.1261 -0.1488 -0.1743 0.0000 -0.7040 -0.5277 -0.0555 -0.0225 0.0000 0.0000 0.0000 235.3841 T0360.try9-opt2.repack-nonPC.pdb.gz 141 0.5711 1.6077 1.6482 2.8674 3.0314 3.5080 3.7554 1.7758 -6.3675 0.2345 0.1315 -0.1443 0.0444 0.0071 0.0151 -0.3035 -0.3432 -0.3708 0.0000 -0.7352 -0.6237 -0.0293 -0.0082 0.0000 0.0000 0.0000 235.6339 T0360.try11-opt2.gromacs0.pdb.gz 141 0.5389 1.6213 1.6683 2.8394 2.9479 3.4334 3.7275 1.8129 -5.3722 0.1684 0.2095 -0.1484 0.0171 0.0284 0.0215 -0.0885 -0.1177 -0.1166 0.0000 -0.7759 -0.6236 -0.0291 -0.0084 0.0000 0.0000 0.0000 235.7811 T0360.try4-opt2.gromacs0.pdb.gz 141 0.5523 1.5773 1.6244 2.9107 3.0373 3.4724 3.8237 0.5894 -5.6268 0.1415 0.2011 -0.0948 0.0301 0.0142 0.0097 0.0441 0.0781 0.0409 0.0000 -0.7653 -0.5633 -0.0525 -0.0209 0.0000 0.0000 0.0000 235.8449 T0360.try9-opt1.pdb.gz 141 0.5525 1.6164 1.6549 2.8373 2.9970 3.4929 3.7614 1.9015 -6.1806 0.2195 0.1398 -0.1723 0.0414 0.0142 0.0164 -0.2321 -0.2792 -0.2820 0.0000 -0.7286 -0.6102 -0.0281 0.0000 0.0000 0.0000 0.0000 235.8686 T0360.try8-opt2.repack-nonPC.pdb.gz 141 0.5551 1.6185 1.6486 2.9422 2.9967 3.4282 3.6884 0.4164 -5.4930 0.1793 0.1350 -0.1136 0.0375 0.0000 0.0098 0.0234 0.1162 0.1041 0.0000 -0.6430 -0.4979 -0.0560 -0.0229 0.0000 0.0000 0.0000 235.8733 T0360.try4-opt2.pdb.gz 141 0.5468 1.5643 1.6050 2.8783 3.0150 3.4705 3.8160 0.5859 -6.3463 0.2363 0.0748 -0.1221 0.1232 0.0000 0.0142 -0.2083 -0.2257 -0.2810 0.0000 -0.7570 -0.5816 -0.0540 -0.0228 0.0000 0.0000 0.0000 235.9241 T0360.try15-opt1.pdb.gz 141 0.5317 1.5044 1.5833 2.8799 3.0320 3.4924 3.7718 2.6585 -6.2757 0.2387 0.0876 -0.1306 0.0634 0.0000 0.0211 -0.2172 -0.2732 -0.3031 0.0000 -0.7943 -0.6176 -0.0536 -0.0223 0.0000 0.0000 0.0000 236.2342 T0360.try10-opt2.gromacs0.pdb.gz 141 0.5423 1.5530 1.6384 2.8523 2.9867 3.4242 3.7015 0.6188 -5.0532 0.1763 0.2308 -0.1406 0.0190 0.0142 0.0227 0.1068 0.1535 0.1186 0.0000 -0.7288 -0.5316 -0.0636 -0.0175 0.0000 0.0000 0.0000 236.2992 T0360.try8-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5596 1.6534 1.6709 2.9383 2.9989 3.4103 3.6764 0.4206 -5.2354 0.1408 0.2225 -0.1060 0.0127 0.0142 0.0072 0.1344 0.2190 0.1991 0.0000 -0.6237 -0.4841 -0.0547 -0.0212 0.0000 0.0000 0.0000 236.3854 T0360.try1-opt2.gromacs0.pdb.gz 141 0.5460 1.6299 1.6535 2.9116 3.0491 3.4626 3.7556 0.7871 -5.8062 0.1717 0.1918 -0.1063 0.0245 0.0142 0.0125 0.0776 0.1230 0.1022 0.0000 -0.7001 -0.5182 -0.0542 -0.0211 0.0000 0.0000 0.0000 236.5753 T0360.try12-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5613 1.5524 1.6414 2.9065 3.0387 3.4513 3.7268 0.5960 -5.3468 0.1724 0.2132 -0.1394 0.0139 0.0142 0.0149 0.1024 0.1475 0.1120 0.0000 -0.7156 -0.5345 -0.0658 -0.0175 0.0000 0.0000 0.0000 236.7174 T0360.try5-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5665 1.5677 1.6202 2.9473 3.0001 3.4052 3.7359 0.5234 -5.1644 0.1606 0.2007 -0.1187 0.0302 0.0142 0.0110 0.1013 0.0617 0.0251 0.0000 -0.6768 -0.5398 -0.0635 -0.0196 0.0000 0.0000 0.0000 236.8923 T0360.try1-opt2.repack-nonPC.pdb.gz 141 0.5491 1.6054 1.6245 2.9578 3.0544 3.4769 3.7662 0.8355 -6.1439 0.2316 0.0893 -0.1526 0.0566 0.0142 0.0144 -0.1261 -0.1488 -0.1743 0.0000 -0.6700 -0.5277 -0.0555 -0.0225 0.0000 0.0000 0.0000 236.9409 T0360.try7-opt2.pdb.gz 141 0.5652 1.6105 1.6525 2.7894 2.9532 3.4783 3.7543 2.0282 -6.6799 0.1892 0.0850 -0.1721 0.1208 0.0071 0.0326 -0.3490 -0.3733 -0.3850 0.0000 -0.7928 -0.6432 -0.0285 0.0000 0.0000 0.0000 0.0000 237.5736 T0360.try6-opt2.pdb.gz 141 0.5619 1.5181 1.6012 2.8640 2.9742 3.4289 3.7172 0.6029 -5.9999 0.2414 0.0928 -0.1256 0.1362 0.0284 0.0208 -0.1075 -0.1334 -0.2002 0.0000 -0.7460 -0.5443 -0.0680 -0.0206 0.0000 0.0000 0.0000 237.6369 T0360.try16-opt2.pdb.gz 141 0.5328 1.5507 1.6080 2.8936 3.0545 3.6275 3.9481 2.2683 -6.0675 0.2404 0.0783 -0.1346 0.0340 0.0142 0.0049 -0.0554 -0.0753 -0.1148 0.0000 -0.7627 -0.5915 -0.0545 -0.0229 0.0000 0.0000 0.0000 237.7541 T0360.try9-opt2.gromacs0.pdb.gz 141 0.5473 1.6218 1.6726 2.8612 2.9703 3.4570 3.7490 1.8217 -5.3425 0.1509 0.2271 -0.1484 0.0146 0.0142 0.0213 -0.0829 -0.1136 -0.1096 0.0000 -0.7625 -0.6060 -0.0273 -0.0083 0.0000 0.0000 0.0000 237.9645 T0360.try15-opt2.gromacs0.pdb.gz 141 0.5342 1.5110 1.6067 2.9212 3.0491 3.4845 3.7728 2.6550 -5.6209 0.1516 0.1852 -0.1179 0.0139 0.0142 0.0134 -0.0122 -0.0496 -0.0837 0.0000 -0.7921 -0.5988 -0.0502 -0.0211 0.0000 0.0000 0.0000 237.9674 T0360.try18-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5890 1.6511 1.6675 2.9379 3.0338 3.3889 3.6236 -0.0366 -4.9130 0.1536 0.2034 -0.1523 0.0165 0.0142 0.0186 0.0532 0.0488 0.0358 0.0000 -0.6863 -0.5497 -0.0489 -0.0193 0.0000 0.0000 0.0000 238.2764 T0360.try3-opt2.pdb.gz 141 0.5382 1.5076 1.5820 2.8623 3.0368 3.4873 3.7650 2.6140 -6.3638 0.2439 0.0876 -0.1306 0.0939 0.0000 0.0239 -0.2243 -0.2773 -0.3076 0.0000 -0.7767 -0.6092 -0.0532 -0.0221 0.0000 0.0000 0.0000 238.4709 T0360.try13-opt1-scwrl.pdb.gz 141 0.5550 1.6176 1.6440 2.9435 2.9875 3.3955 3.6706 0.3830 -6.1725 0.1868 0.1275 -0.1038 0.1388 0.0000 0.0074 -0.0005 0.0790 0.0534 0.0000 -0.6097 -0.4999 -0.0556 -0.0226 0.0000 0.0000 0.0000 239.2280 T0360.try3-opt2.gromacs0.pdb.gz 141 0.5460 1.5238 1.6002 2.8767 3.0576 3.4937 3.7690 2.6128 -5.6067 0.1623 0.1750 -0.1050 0.0268 0.0142 0.0151 0.0239 0.0029 -0.0371 0.0000 -0.7615 -0.5881 -0.0509 -0.0207 0.0000 0.0000 0.0000 239.3328 T0360.try11-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5578 1.6213 1.6683 2.8686 3.0165 3.5030 3.7603 1.9247 -5.6779 0.1684 0.2095 -0.1484 0.0204 0.0284 0.0215 -0.0885 -0.1177 -0.1166 0.0000 -0.7436 -0.6236 -0.0291 -0.0084 0.0000 0.0000 0.0000 239.3951 T0360.try10-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5554 1.5530 1.6384 2.9182 3.0381 3.4567 3.7352 0.6295 -5.2373 0.1763 0.2308 -0.1406 0.0172 0.0142 0.0227 0.1068 0.1535 0.1186 0.0000 -0.7067 -0.5316 -0.0636 -0.0175 0.0000 0.0000 0.0000 239.5059 T0360.try15-opt2.repack-nonPC.pdb.gz 141 0.5493 1.5037 1.5756 2.9550 3.1054 3.5084 3.7922 2.6762 -6.3077 0.2217 0.0863 -0.1306 0.0524 0.0000 0.0188 -0.2188 -0.2749 -0.3048 0.0000 -0.7674 -0.6197 -0.0530 -0.0223 0.0000 0.0000 0.0000 239.5200 T0360.try9-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5712 1.6218 1.6726 2.8892 3.0106 3.5058 3.7738 1.9201 -5.7120 0.1509 0.2271 -0.1484 0.0134 0.0142 0.0213 -0.0829 -0.1136 -0.1096 0.0000 -0.7244 -0.6060 -0.0273 -0.0083 0.0000 0.0000 0.0000 239.6771 T0360.try1-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5560 1.6299 1.6535 2.9513 3.0666 3.4789 3.7677 0.8262 -5.4824 0.1717 0.1918 -0.1063 0.0170 0.0142 0.0125 0.0776 0.1230 0.1022 0.0000 -0.6710 -0.5182 -0.0542 -0.0211 0.0000 0.0000 0.0000 239.8408 T0360.try4-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5517 1.5773 1.6244 2.9481 3.0886 3.5026 3.8403 0.5629 -5.6100 0.1415 0.2011 -0.0948 0.0390 0.0142 0.0097 0.0441 0.0781 0.0409 0.0000 -0.7186 -0.5633 -0.0525 -0.0209 0.0000 0.0000 0.0000 239.9147 T0360.try7-opt2.gromacs0.pdb.gz 141 0.5741 1.6133 1.6488 2.8175 2.9809 3.4846 3.7557 2.0267 -5.8203 0.2465 0.1904 -0.1500 0.0338 0.0496 0.0343 -0.1478 -0.1778 -0.1840 0.0000 -0.7831 -0.6236 -0.0287 0.0000 0.0000 0.0000 0.0000 240.2119 T0360.try4-opt2.repack-nonPC.pdb.gz 141 0.5502 1.5643 1.6050 2.9601 3.0986 3.5104 3.8522 0.6091 -5.9910 0.2363 0.0748 -0.1221 0.0862 0.0000 0.0142 -0.2083 -0.2257 -0.2810 0.0000 -0.7429 -0.5816 -0.0540 -0.0228 0.0000 0.0000 0.0000 240.3628 T0360.try6-opt2.gromacs0.pdb.gz 141 0.5616 1.5394 1.6144 2.8953 3.0057 3.4357 3.7197 0.6051 -5.2004 0.2446 0.2105 -0.1175 0.0435 0.0142 0.0252 0.0874 0.1278 0.0930 0.0000 -0.7262 -0.5307 -0.0654 -0.0109 0.0000 0.0000 0.0000 240.9634 T0360.try16-opt2.gromacs0.pdb.gz 141 0.5355 1.5460 1.6357 2.9138 3.0880 3.6289 3.9532 2.2699 -5.6813 0.1610 0.1784 -0.1313 0.0074 0.0071 0.0115 0.0099 -0.0032 -0.0324 0.0000 -0.7553 -0.5866 -0.0527 -0.0216 0.0000 0.0000 0.0000 241.2359 T0360.try6-opt2.repack-nonPC.pdb.gz 141 0.5565 1.5181 1.6012 2.9262 3.0298 3.4641 3.7404 0.6232 -5.6676 0.2414 0.0928 -0.1256 0.1181 0.0284 0.0208 -0.1075 -0.1334 -0.2002 0.0000 -0.7052 -0.5443 -0.0680 -0.0206 0.0000 0.0000 0.0000 241.9799 T0360.try15-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5527 1.5110 1.6067 2.9677 3.0910 3.5113 3.8017 2.6844 -5.6168 0.1516 0.1852 -0.1179 0.0281 0.0142 0.0134 -0.0122 -0.0496 -0.0837 0.0000 -0.7542 -0.5988 -0.0502 -0.0211 0.0000 0.0000 0.0000 242.6940 T0360.try3-opt2.repack-nonPC.pdb.gz 141 0.5376 1.5076 1.5820 2.9241 3.0933 3.5206 3.7943 2.6311 -6.0281 0.2439 0.0876 -0.1306 0.0821 0.0000 0.0239 -0.2243 -0.2773 -0.3076 0.0000 -0.7673 -0.6092 -0.0532 -0.0221 0.0000 0.0000 0.0000 243.2644 T0360.try2-opt2.pdb.gz 141 0.5630 1.5392 1.5999 2.8928 2.9733 3.3996 3.7138 0.8356 -6.2176 0.2604 0.1241 -0.0943 0.1315 0.0496 0.0577 -0.1470 -0.1572 -0.2160 0.0000 -0.6805 -0.5352 -0.0666 -0.0218 0.0000 0.0000 0.0000 243.3474 T0360.try3-opt1.pdb.gz 141 0.5473 1.5175 1.5943 2.8800 3.0436 3.4929 3.7684 2.6143 -6.0385 0.2684 0.0738 -0.1249 0.1332 0.0000 0.0089 -0.1069 -0.1534 -0.1935 0.0000 -0.7399 -0.5912 -0.0519 -0.0206 0.0000 0.0000 0.0000 243.4544 T0360.try12-opt1-scwrl.pdb.gz 141 0.5866 1.5227 1.6044 2.9044 3.0197 3.4489 3.7289 0.6028 -6.0939 0.1874 0.1298 -0.1452 0.1917 0.0284 0.0064 -0.0458 -0.0359 -0.0586 0.0000 -0.6748 -0.5472 -0.0677 -0.0181 0.0000 0.0000 0.0000 243.5641 T0360.try7-opt2.repack-nonPC.pdb.gz 141 0.5697 1.6105 1.6525 2.9018 3.0310 3.5354 3.7737 2.0044 -6.4519 0.1892 0.0850 -0.1721 0.1012 0.0071 0.0326 -0.3490 -0.3733 -0.3850 0.0000 -0.7523 -0.6432 -0.0285 0.0000 0.0000 0.0000 0.0000 243.6358 T0360.try8-opt1-scwrl.pdb.gz 141 0.5499 1.6376 1.6661 2.9633 3.0117 3.4092 3.6840 0.4772 -5.9981 0.1778 0.1380 -0.1264 0.1593 0.0071 0.0055 0.0711 0.1544 0.1431 0.0000 -0.6123 -0.5001 -0.0550 -0.0218 0.0000 0.0000 0.0000 243.8019 T0360.try4-opt1.pdb.gz 141 0.5494 1.5695 1.6078 2.9077 3.0521 3.5022 3.8377 0.7036 -6.1608 0.2416 0.0777 -0.0987 0.1615 0.0000 0.0144 -0.1647 -0.1855 -0.2335 0.0000 -0.7106 -0.5638 -0.0524 -0.0209 0.0000 0.0000 0.0000 243.9306 T0360.try3-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5525 1.5238 1.6002 2.9432 3.0963 3.5141 3.7922 2.6319 -5.4864 0.1623 0.1750 -0.1050 0.0352 0.0142 0.0151 0.0239 0.0029 -0.0371 0.0000 -0.7404 -0.5881 -0.0509 -0.0207 0.0000 0.0000 0.0000 244.1543 T0360.try18-opt1-scwrl.pdb.gz 141 0.5890 1.6236 1.6596 2.9684 3.0289 3.3624 3.6106 -0.0740 -6.4664 0.2645 0.0856 -0.1650 0.2231 0.0142 0.0122 -0.1291 -0.1190 -0.1282 0.0000 -0.7143 -0.5695 -0.0502 -0.0203 0.0000 0.0000 0.0000 244.2329 T0360.try16-opt1.pdb.gz 141 0.5507 1.5495 1.6131 2.9491 3.1352 3.6697 3.9754 2.3464 -5.8231 0.2378 0.0743 -0.1113 0.0397 0.0071 0.0015 -0.0471 -0.0658 -0.1089 0.0000 -0.7349 -0.5782 -0.0537 -0.0221 0.0000 0.0000 0.0000 244.5516 T0360.try16-opt2.repack-nonPC.pdb.gz 141 0.5589 1.5507 1.6080 2.9969 3.1549 3.6722 3.9687 2.2992 -6.2004 0.2404 0.0783 -0.1346 0.0428 0.0142 0.0049 -0.0554 -0.0753 -0.1148 0.0000 -0.7387 -0.5915 -0.0545 -0.0229 0.0000 0.0000 0.0000 244.8697 T0360.try2-opt2.repack-nonPC.pdb.gz 141 0.5676 1.5392 1.5999 2.9306 3.0001 3.4223 3.7107 0.8349 -5.7231 0.2604 0.1241 -0.0943 0.0979 0.0496 0.0577 -0.1470 -0.1572 -0.2160 0.0000 -0.6615 -0.5352 -0.0666 -0.0218 0.0000 0.0000 0.0000 245.4372 T0360.try2-opt2.gromacs0.pdb.gz 141 0.5675 1.5457 1.6200 2.9503 3.0047 3.3981 3.7130 0.8377 -4.7448 0.1917 0.2233 -0.0877 0.0316 0.0426 0.0399 0.1261 0.1796 0.1409 0.0000 -0.6601 -0.5131 -0.0626 -0.0185 0.0000 0.0000 0.0000 245.7052 T0360.try6-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5533 1.5394 1.6144 2.9209 3.0488 3.4673 3.7380 0.6381 -5.0597 0.2446 0.2105 -0.1175 0.0633 0.0142 0.0252 0.0874 0.1278 0.0930 0.0000 -0.6984 -0.5307 -0.0654 -0.0109 0.0000 0.0000 0.0000 245.9234 T0360.try1-opt1.pdb.gz 141 0.5663 1.6286 1.6335 2.9543 3.0819 3.4915 3.7696 0.7411 -5.9742 0.2599 0.0801 -0.1282 0.1442 0.0142 0.0069 -0.0035 0.0179 -0.0184 0.0000 -0.6672 -0.5185 -0.0544 -0.0225 0.0000 0.0000 0.0000 246.2755 T0360.try7-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5685 1.6133 1.6488 2.9213 3.0533 3.5168 3.7648 1.9287 -5.6930 0.2465 0.1904 -0.1500 0.0355 0.0496 0.0343 -0.1478 -0.1778 -0.1840 0.0000 -0.7415 -0.6236 -0.0287 0.0000 0.0000 0.0000 0.0000 246.2990 T0360.try16-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5569 1.5460 1.6357 3.0007 3.1639 3.6792 3.9753 2.3041 -5.9474 0.1610 0.1784 -0.1313 0.0136 0.0071 0.0115 0.0099 -0.0032 -0.0324 0.0000 -0.7187 -0.5866 -0.0527 -0.0216 0.0000 0.0000 0.0000 246.4379 T0360.try2-opt2.gromacs0.repack-nonPC.pdb.gz 141 0.5826 1.5457 1.6200 2.9347 3.0240 3.4075 3.7145 0.8289 -4.7803 0.1917 0.2233 -0.0877 0.0369 0.0426 0.0399 0.1261 0.1796 0.1409 0.0000 -0.6720 -0.5131 -0.0626 -0.0185 0.0000 0.0000 0.0000 246.4675 T0360.try7-opt1.pdb.gz 141 0.5662 1.6069 1.6554 2.8359 3.0157 3.5386 3.7864 2.0863 -6.6010 0.2111 0.0819 -0.1491 0.1576 0.0142 0.0347 -0.2998 -0.3277 -0.3387 0.0000 -0.7372 -0.6225 -0.0285 0.0000 0.0000 0.0000 0.0000 246.7267 T0360.try5-opt1.pdb.gz 141 0.5491 1.5795 1.6020 2.8838 2.9781 3.4156 3.7372 0.6023 -5.8143 0.2646 0.0726 -0.0906 0.2302 0.0000 0.0129 -0.0206 -0.0247 -0.0710 0.0000 -0.6492 -0.5138 -0.0629 -0.0205 0.0000 0.0000 0.0000 247.3517 T0360.try10-opt1-scwrl.pdb.gz 141 0.5824 1.5272 1.6047 2.9128 3.0308 3.4438 3.7277 0.5961 -5.9350 0.2269 0.1516 -0.1306 0.2005 0.0000 0.0148 -0.0773 -0.0591 -0.0817 0.0000 -0.6631 -0.5338 -0.0651 -0.0180 0.0000 0.0000 0.0000 247.5368 T0360.try2-opt1.pdb.gz 141 0.5632 1.5382 1.6008 2.9348 2.9928 3.4237 3.7310 0.9420 -5.9744 0.2928 0.1122 -0.0999 0.1736 0.0426 0.0382 -0.1058 -0.1044 -0.1555 0.0000 -0.6464 -0.5055 -0.0617 -0.0220 0.0000 0.0000 0.0000 248.5397 T0360.try4-opt1-scwrl.pdb.gz 141 0.5589 1.5695 1.6078 2.9074 3.0793 3.5345 3.8550 0.6947 -6.2688 0.2416 0.0777 -0.0987 0.2069 0.0000 0.0144 -0.1647 -0.1855 -0.2335 0.0000 -0.7023 -0.5638 -0.0524 -0.0209 0.0000 0.0000 0.0000 248.6643 T0360.try6-opt1.pdb.gz 141 0.5791 1.5300 1.6003 2.9114 3.0176 3.4521 3.7348 0.6624 -5.8121 0.2650 0.0867 -0.1258 0.2197 0.0355 0.0134 -0.0075 -0.0206 -0.0661 0.0000 -0.7003 -0.5269 -0.0687 -0.0207 0.0000 0.0000 0.0000 248.8020 T0360.try1-opt1-scwrl.pdb.gz 141 0.5687 1.6286 1.6335 2.9526 3.1082 3.4851 3.7719 0.7794 -6.0271 0.2599 0.0801 -0.1282 0.1856 0.0142 0.0069 -0.0035 0.0179 -0.0184 0.0000 -0.6454 -0.5185 -0.0544 -0.0225 0.0000 0.0000 0.0000 250.1912 T0360.try9-opt1-scwrl.pdb.gz 141 0.5757 1.6164 1.6549 2.9038 3.0114 3.5017 3.7673 1.9538 -6.6097 0.2195 0.1398 -0.1723 0.2203 0.0142 0.0164 -0.2321 -0.2792 -0.2820 0.0000 -0.7297 -0.6102 -0.0281 0.0000 0.0000 0.0000 0.0000 250.7603 T0360.try15-opt1-scwrl.pdb.gz 141 0.5587 1.5044 1.5833 2.9227 3.0648 3.5272 3.7913 2.7007 -6.4720 0.2387 0.0876 -0.1306 0.2277 0.0000 0.0211 -0.2172 -0.2732 -0.3031 0.0000 -0.7487 -0.6176 -0.0536 -0.0223 0.0000 0.0000 0.0000 251.8970 T0360.try14-opt1-scwrl.pdb.gz 141 0.5658 1.5640 1.6075 2.9024 3.0098 3.4014 3.7171 0.4921 -6.3801 0.2435 0.0799 -0.1179 0.3172 0.0142 0.0232 -0.1835 -0.2516 -0.2734 0.0000 -0.6956 -0.5407 -0.0636 -0.0209 0.0000 0.0000 0.0000 252.0512 T0360.try3-opt1-scwrl.pdb.gz 141 0.5522 1.5175 1.5943 2.9041 3.0592 3.5254 3.7865 2.6411 -6.1940 0.2684 0.0738 -0.1249 0.2334 0.0000 0.0089 -0.1069 -0.1534 -0.1935 0.0000 -0.7123 -0.5912 -0.0519 -0.0206 0.0000 0.0000 0.0000 252.7068 T0360.try5-opt1-scwrl.pdb.gz 141 0.5708 1.5795 1.6020 2.9364 3.0228 3.4384 3.7444 0.5898 -6.1636 0.2646 0.0726 -0.0906 0.2805 0.0000 0.0129 -0.0206 -0.0247 -0.0710 0.0000 -0.6721 -0.5138 -0.0629 -0.0205 0.0000 0.0000 0.0000 252.9136 T0360.try11-opt1-scwrl.pdb.gz 141 0.5781 1.6139 1.6509 2.8901 3.0242 3.5128 3.7784 1.9817 -6.6363 0.2292 0.1281 -0.1443 0.2666 0.0142 0.0143 -0.3040 -0.3438 -0.3714 0.0000 -0.7250 -0.6253 -0.0299 -0.0083 0.0000 0.0000 0.0000 253.0026 T0360.try7-opt1-scwrl.pdb.gz 141 0.5653 1.6069 1.6554 2.8661 3.0319 3.5433 3.7941 2.1154 -6.6386 0.2111 0.0819 -0.1491 0.2308 0.0142 0.0347 -0.2998 -0.3277 -0.3387 0.0000 -0.7209 -0.6225 -0.0285 0.0000 0.0000 0.0000 0.0000 253.8927 T0360.try2-opt1-scwrl.pdb.gz 141 0.5770 1.5382 1.6008 2.9804 3.0237 3.4536 3.7436 0.9608 -6.1161 0.2928 0.1122 -0.0999 0.2134 0.0426 0.0382 -0.1058 -0.1044 -0.1555 0.0000 -0.6248 -0.5055 -0.0617 -0.0220 0.0000 0.0000 0.0000 254.0365 T0360.try16-opt1-scwrl.pdb.gz 141 0.5753 1.5495 1.6131 2.9883 3.1536 3.6731 3.9757 2.3115 -6.1915 0.2378 0.0743 -0.1113 0.1629 0.0071 0.0015 -0.0471 -0.0658 -0.1089 0.0000 -0.6960 -0.5782 -0.0537 -0.0221 0.0000 0.0000 0.0000 254.6517 T0360.try6-opt1-scwrl.pdb.gz 141 0.5853 1.5300 1.6003 2.9280 3.0594 3.4565 3.7371 0.6487 -5.8923 0.2650 0.0867 -0.1258 0.2798 0.0355 0.0134 -0.0075 -0.0206 -0.0661 0.0000 -0.6866 -0.5269 -0.0687 -0.0207 0.0000 0.0000 0.0000 255.0975