# 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 + 15 * 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 T0351.try4-opt2.pdb.gz 117 0.5057 1.5079 1.5773 3.0083 2.9078 3.4997 3.8211 1.4230 -6.1910 0.2837 0.1136 -0.1877 0.1519 0.0342 0.0106 0.2265 0.1470 0.0574 -0.2910 -0.6419 -0.5294 -0.0675 -0.0422 0.0000 0.0000 0.0000 155.4397 T0351.try2-opt2.pdb.gz 117 0.5426 1.6393 1.6479 2.9093 2.9035 3.5964 3.9188 3.4475 -6.2696 0.1858 0.1066 -0.1546 0.0707 0.0171 0.0247 0.1185 -0.0734 -0.2278 -0.4260 -0.6919 -0.5876 -0.0535 -0.0446 0.0000 0.0000 0.0000 156.0558 T0351.try5-opt2.pdb.gz 117 0.4627 1.4584 1.5361 2.8453 2.8994 3.4944 3.8067 4.8307 -6.4383 0.1679 0.0835 -0.1031 0.1528 0.0171 0.0220 0.0282 -0.0574 -0.1688 -0.3705 -0.8088 -0.6531 -0.0325 -0.0111 0.0000 0.0000 0.0000 157.5887 T0351.try4-opt2.repack-nonPC.pdb.gz 117 0.5062 1.5079 1.5773 3.0241 2.9106 3.5434 3.8546 1.4573 -5.7134 0.2837 0.1136 -0.1877 0.1175 0.0342 0.0106 0.2265 0.1470 0.0574 -0.2859 -0.6568 -0.5294 -0.0675 -0.0422 0.0000 0.0000 0.0000 158.3324 T0351.try4-opt1.pdb.gz 117 0.5097 1.5169 1.5697 3.0553 2.9423 3.5567 3.8461 1.5704 -5.9322 0.3068 0.1123 -0.1763 0.1894 0.0256 0.0116 0.2641 0.1759 0.0915 -0.2630 -0.5977 -0.5113 -0.0644 -0.0408 0.0000 0.0000 0.0000 161.7244 T0351.try2-opt1.pdb.gz 117 0.5598 1.6501 1.6527 2.9960 2.9672 3.6131 3.9308 3.4726 -6.2129 0.1790 0.1088 -0.1546 0.1155 0.0256 0.0271 0.1204 -0.0717 -0.2257 -0.3917 -0.6425 -0.5605 -0.0534 -0.0431 0.0000 0.0000 0.0000 161.8254 T0351.try4-opt2.gromacs0.pdb.gz 117 0.5001 1.5166 1.6008 3.0211 2.9262 3.5175 3.8240 1.4269 -5.1656 0.1629 0.2110 -0.1498 0.0238 0.0000 0.0224 0.4893 0.3921 0.2385 -0.2810 -0.6409 -0.5230 -0.0654 -0.0401 0.0000 0.0000 0.0000 161.9148 T0351.try2-opt2.repack-nonPC.pdb.gz 117 0.5532 1.6393 1.6479 3.0073 3.0284 3.6301 3.9137 3.3479 -5.9288 0.1858 0.1066 -0.1546 0.0704 0.0171 0.0247 0.1185 -0.0734 -0.2278 -0.4126 -0.6914 -0.5876 -0.0535 -0.0446 0.0000 0.0000 0.0000 162.3655 T0351.try5-opt2.repack-nonPC.pdb.gz 117 0.4606 1.4584 1.5361 2.9427 2.9844 3.5392 3.8204 4.8296 -5.9857 0.1679 0.0835 -0.1031 0.0990 0.0171 0.0220 0.0282 -0.0574 -0.1688 -0.3561 -0.7927 -0.6531 -0.0325 -0.0111 0.0000 0.0000 0.0000 162.9386 T0351.try2-opt1-scwrl.pdb.gz 117 0.5647 1.6501 1.6527 3.0777 2.9916 3.6299 3.9337 3.4953 -6.3636 0.1790 0.1088 -0.1546 0.1107 0.0256 0.0271 0.1204 -0.0717 -0.2257 -0.3872 -0.6341 -0.5605 -0.0534 -0.0431 0.0000 0.0000 0.0000 163.1834 T0351.try3-opt2.pdb.gz 117 0.4845 1.5159 1.5665 2.8820 2.9025 3.6056 3.9666 4.5501 -5.8056 0.1832 0.0856 -0.0943 0.0893 0.0342 0.0369 0.1042 -0.0261 -0.1288 -0.3396 -0.6981 -0.5870 -0.0498 -0.0270 0.0000 0.0000 0.0000 163.2078 T0351.try4-opt2.gromacs0.repack-nonPC.pdb.gz 117 0.4869 1.5166 1.6008 3.0710 2.9503 3.5393 3.8310 1.4786 -5.1214 0.1629 0.2110 -0.1498 0.0284 0.0000 0.0224 0.4893 0.3921 0.2385 -0.2835 -0.6352 -0.5230 -0.0654 -0.0401 0.0000 0.0000 0.0000 163.7195 T0351.try2-opt2.gromacs0.pdb.gz 117 0.5390 1.6524 1.6425 2.9418 2.9295 3.6037 3.9214 3.4465 -5.4719 0.1412 0.1872 -0.0907 0.0195 0.0171 0.0220 0.3447 0.2083 0.0050 -0.3999 -0.6818 -0.5712 -0.0514 -0.0314 0.0000 0.0000 0.0000 164.4126 T0351.try4-opt1-scwrl.pdb.gz 117 0.5155 1.5169 1.5697 3.0725 2.9595 3.5664 3.8528 1.5087 -6.0396 0.3068 0.1123 -0.1763 0.3455 0.0256 0.0116 0.2641 0.1759 0.0915 -0.2605 -0.6078 -0.5113 -0.0644 -0.0408 0.0000 0.0000 0.0000 165.0415 T0351.try5-opt1.pdb.gz 117 0.4686 1.4644 1.5334 2.8938 2.9575 3.5496 3.8469 5.0721 -6.1137 0.1570 0.0787 -0.0659 0.1634 0.0171 0.0170 0.2226 0.1506 -0.0594 -0.3147 -0.7590 -0.6191 -0.0325 -0.0107 0.0000 0.0000 0.0000 165.2549 T0351.try3-opt2.repack-nonPC.pdb.gz 117 0.4963 1.5159 1.5665 2.9858 2.9829 3.6533 3.9972 4.5778 -5.9076 0.1832 0.0856 -0.0943 0.0571 0.0342 0.0369 0.1042 -0.0261 -0.1288 -0.3248 -0.6853 -0.5870 -0.0498 -0.0270 0.0000 0.0000 0.0000 166.6037 T0351.try5-opt2.gromacs0.pdb.gz 117 0.4674 1.4572 1.5391 2.8718 2.9132 3.4954 3.8111 4.8317 -5.2034 0.1359 0.2019 -0.0641 0.0360 0.0171 0.0299 0.4865 0.4224 0.2178 -0.3633 -0.7759 -0.6138 -0.0314 -0.0101 0.0000 0.0000 0.0000 167.2940 T0351.try5-opt1-scwrl.pdb.gz 117 0.4695 1.4644 1.5334 2.9564 2.9678 3.5471 3.8512 5.1512 -6.1760 0.1570 0.0787 -0.0659 0.2664 0.0171 0.0170 0.2226 0.1506 -0.0594 -0.3103 -0.7394 -0.6191 -0.0325 -0.0107 0.0000 0.0000 0.0000 168.4685 T0351.try2-opt2.gromacs0.repack-nonPC.pdb.gz 117 0.5474 1.6524 1.6425 3.0184 3.0633 3.6449 3.9149 3.3636 -5.3604 0.1412 0.1872 -0.0907 0.0241 0.0171 0.0220 0.3447 0.2083 0.0050 -0.3949 -0.6676 -0.5712 -0.0514 -0.0314 0.0000 0.0000 0.0000 169.5760 T0351.try5-opt2.gromacs0.repack-nonPC.pdb.gz 117 0.4584 1.4572 1.5391 2.9461 2.9603 3.5294 3.8359 4.8293 -5.1253 0.1359 0.2019 -0.0641 0.0256 0.0171 0.0299 0.4865 0.4224 0.2178 -0.3606 -0.7099 -0.6138 -0.0314 -0.0101 0.0000 0.0000 0.0000 170.3982 T0351.try3-opt1.pdb.gz 117 0.4963 1.4870 1.5566 2.9543 2.9654 3.6787 4.0269 4.9135 -5.4735 0.1765 0.0637 -0.0698 0.1171 0.0171 0.0176 0.2645 0.1457 -0.0067 -0.2933 -0.6967 -0.5795 -0.0492 -0.0257 0.0000 0.0000 0.0000 170.5799 T0351.try3-opt2.gromacs0.pdb.gz 117 0.4974 1.5124 1.5682 2.9318 2.9268 3.6129 3.9658 4.5441 -4.8759 0.1590 0.1994 -0.0616 0.0233 0.0256 0.0223 0.5285 0.4064 0.2510 -0.3114 -0.6718 -0.5589 -0.0455 -0.0257 0.0000 0.0000 0.0000 172.1244 T0351.try3-opt2.gromacs0.repack-nonPC.pdb.gz 117 0.4946 1.5124 1.5682 2.9814 2.9800 3.6652 3.9903 4.5817 -5.2325 0.1590 0.1994 -0.0616 0.0159 0.0256 0.0223 0.5285 0.4064 0.2510 -0.3079 -0.6613 -0.5589 -0.0455 -0.0257 0.0000 0.0000 0.0000 173.0466 T0351.try6-opt2.pdb.gz 117 0.5332 1.6078 1.6656 2.8035 2.9023 3.6977 4.0672 4.0970 -6.3947 0.1584 0.1452 -0.1315 0.1413 0.0342 0.1132 -0.0689 -0.1774 -0.3050 -0.1701 -0.6663 -0.5709 -0.0043 0.0000 0.0000 0.0000 0.0000 173.7152 T0351.try3-opt1-scwrl.pdb.gz 117 0.5160 1.4870 1.5566 3.0272 3.0171 3.7596 4.0595 4.9690 -5.8110 0.1765 0.0637 -0.0698 0.1804 0.0171 0.0176 0.2645 0.1457 -0.0067 -0.2936 -0.6661 -0.5795 -0.0492 -0.0257 0.0000 0.0000 0.0000 174.2170 T0351.try1-opt2.pdb.gz 117 0.5256 1.6403 1.6981 2.8443 2.8597 3.4957 3.7457 2.1316 -6.5244 0.1781 0.1040 -0.1272 0.1089 0.0000 0.0473 0.0945 0.1016 0.0033 0.9278 -0.6646 -0.5443 -0.0233 0.0000 0.0000 0.0000 0.0000 177.4609 T0351.try6-opt2.repack-nonPC.pdb.gz 117 0.5168 1.6078 1.6656 2.9283 2.9963 3.7318 4.0731 4.1521 -6.4193 0.1584 0.1452 -0.1315 0.1257 0.0342 0.1132 -0.0689 -0.1774 -0.3050 -0.1610 -0.6666 -0.5709 -0.0043 0.0000 0.0000 0.0000 0.0000 177.5725 T0351.try1-opt2.repack-nonPC.pdb.gz 117 0.5449 1.6403 1.6981 2.9230 2.9204 3.5278 3.7527 2.1471 -6.5828 0.1781 0.1040 -0.1272 0.0936 0.0000 0.0473 0.0945 0.1016 0.0033 0.9237 -0.6570 -0.5443 -0.0233 0.0000 0.0000 0.0000 0.0000 180.0701 T0351.try6-opt1.pdb.gz 117 0.5474 1.6395 1.6678 2.8564 2.9257 3.7425 4.0938 4.1774 -6.1058 0.1752 0.1252 -0.0997 0.2253 0.0342 0.0927 0.0512 -0.0622 -0.2004 -0.0620 -0.6820 -0.5533 -0.0041 0.0000 0.0000 0.0000 0.0000 180.8790 T0351.try6-opt1-scwrl.pdb.gz 117 0.5587 1.6395 1.6678 2.8892 2.9460 3.7364 4.0904 4.1903 -6.3052 0.1752 0.1252 -0.0997 0.2830 0.0342 0.0927 0.0512 -0.0622 -0.2004 -0.0700 -0.6824 -0.5533 -0.0041 0.0000 0.0000 0.0000 0.0000 181.9011 T0351.try1-opt1.pdb.gz 117 0.5501 1.6424 1.7056 2.9064 2.8889 3.5389 3.7729 2.2014 -6.2090 0.1852 0.0977 -0.1324 0.1542 0.0171 0.0449 0.3487 0.3211 0.1923 0.9304 -0.6341 -0.5241 -0.0229 0.0000 0.0000 0.0000 0.0000 184.3990 T0351.try1-opt1-scwrl.pdb.gz 117 0.5719 1.6424 1.7056 2.9570 2.9073 3.5532 3.7811 2.1983 -6.5759 0.1852 0.0977 -0.1324 0.1812 0.0171 0.0449 0.3487 0.3211 0.1923 0.9271 -0.6343 -0.5241 -0.0229 0.0000 0.0000 0.0000 0.0000 184.7558 T0351.try6-opt2.gromacs0.pdb.gz 117 0.5406 1.6115 1.6677 2.8304 2.9184 3.7034 4.0672 4.0955 -4.5755 0.2108 0.2440 -0.1303 0.0546 0.0256 0.0958 0.5169 0.5068 0.2555 -0.1433 -0.6664 -0.5602 -0.0042 0.0000 0.0000 0.0000 0.0000 186.5674 T0351.try1-opt2.gromacs0.pdb.gz 117 0.5339 1.6360 1.7139 2.8718 2.8798 3.5024 3.7487 2.1292 -5.1433 0.1568 0.2171 -0.1538 0.0253 0.0085 0.0155 0.8216 0.8490 0.6683 0.9334 -0.6660 -0.5359 -0.0235 0.0000 0.0000 0.0000 0.0000 187.5512 T0351.try1-opt2.gromacs0.repack-nonPC.pdb.gz 117 0.5486 1.6360 1.7139 2.9113 2.9221 3.5428 3.7624 2.1247 -5.4522 0.1568 0.2171 -0.1538 0.0218 0.0085 0.0155 0.8216 0.8490 0.6683 0.9335 -0.6656 -0.5359 -0.0235 0.0000 0.0000 0.0000 0.0000 188.2641 T0351.try6-opt2.gromacs0.repack-nonPC.pdb.gz 117 0.5452 1.6115 1.6677 2.9316 3.0063 3.7276 4.0800 4.0857 -4.6664 0.2108 0.2440 -0.1303 0.0593 0.0256 0.0958 0.5169 0.5068 0.2555 -0.1470 -0.6485 -0.5602 -0.0042 0.0000 0.0000 0.0000 0.0000 189.9959