# 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.try11-opt2.pdb.gz 117 0.4776 1.4816 1.6166 2.8871 2.9113 3.5508 3.8366 2.2354 -6.2988 0.1208 0.1112 -0.0649 0.1402 0.0513 0.0326 -0.0358 -0.1080 -0.1748 -0.5038 -0.7079 -0.5855 -0.0483 -0.0275 0.0000 0.0000 0.0000 152.7781 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 -0.5017 -0.8088 -0.6531 -0.0325 -0.0111 0.0000 0.0000 0.0000 155.6207 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 -0.4429 -0.6919 -0.5876 -0.0535 -0.0446 0.0000 0.0000 0.0000 155.8021 T0351.try11-opt2.repack-nonPC.pdb.gz 117 0.5226 1.4816 1.6166 2.9162 2.9490 3.5681 3.8700 2.1359 -6.1241 0.1208 0.1112 -0.0649 0.1417 0.0513 0.0326 -0.0358 -0.1080 -0.1748 -0.4978 -0.7152 -0.5855 -0.0483 -0.0275 0.0000 0.0000 0.0000 155.8318 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 -0.1553 -0.6419 -0.5294 -0.0675 -0.0422 0.0000 0.0000 0.0000 157.4748 T0351.try9-opt2.pdb.gz 117 0.5844 1.6197 1.6855 2.7790 2.9015 3.5348 3.8558 2.3754 -6.4665 0.1686 0.1014 -0.1873 0.1165 0.0427 0.0395 -0.0962 -0.2107 -0.3060 -0.3206 -0.7600 -0.6372 -0.0041 0.0000 0.0000 0.0000 0.0000 158.6270 T0351.try10-opt2.pdb.gz 117 0.5239 1.5586 1.6204 2.9331 2.9757 3.6272 3.8977 3.4546 -6.2752 0.1051 0.1004 -0.1308 0.1243 0.0427 0.0209 0.0019 -0.1663 -0.2789 -0.4580 -0.6927 -0.5795 -0.0504 -0.0271 0.0000 0.0000 0.0000 158.9413 T0351.try8-opt2.pdb.gz 117 0.5062 1.4964 1.5736 2.9395 2.9555 3.4626 3.7498 1.8914 -6.1684 0.1153 0.0747 -0.2251 0.1229 0.0342 0.0134 0.1537 0.0856 -0.1526 -0.3539 -0.6165 -0.5232 -0.0054 0.0000 0.0000 0.0000 0.0000 159.4494 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 -0.1560 -0.6568 -0.5294 -0.0675 -0.0422 0.0000 0.0000 0.0000 160.2814 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 -0.4862 -0.7927 -0.6531 -0.0325 -0.0111 0.0000 0.0000 0.0000 160.9876 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 -0.4379 -0.6425 -0.5605 -0.0534 -0.0431 0.0000 0.0000 0.0000 161.1323 T0351.try13-opt2.pdb.gz 117 0.4672 1.5453 1.5890 2.9902 2.9650 3.5475 3.8064 2.4525 -6.2661 0.1971 0.1274 -0.1133 0.1837 0.1111 0.0500 0.1877 0.1395 -0.0525 -0.4004 -0.6608 -0.5657 -0.0446 -0.0277 0.0000 0.0000 0.0000 161.3263 T0351.try11-opt1.pdb.gz 117 0.5024 1.5004 1.6207 2.9739 2.9709 3.5835 3.8616 2.3240 -6.1463 0.1284 0.1169 -0.0764 0.2177 0.0513 0.0324 0.2098 0.1752 0.0490 -0.4483 -0.6933 -0.5724 -0.0481 -0.0287 0.0000 0.0000 0.0000 161.3334 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 -0.4399 -0.6914 -0.5876 -0.0535 -0.0446 0.0000 0.0000 0.0000 161.9562 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 -0.4371 -0.6341 -0.5605 -0.0534 -0.0431 0.0000 0.0000 0.0000 162.4344 T0351.try10-opt2.repack-nonPC.pdb.gz 117 0.5199 1.5586 1.6204 3.0083 3.0118 3.6777 3.9118 3.3976 -6.0299 0.1051 0.1004 -0.1308 0.1273 0.0427 0.0209 0.0019 -0.1663 -0.2789 -0.4632 -0.6855 -0.5795 -0.0504 -0.0271 0.0000 0.0000 0.0000 162.6920 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 -0.3725 -0.6981 -0.5870 -0.0498 -0.0270 0.0000 0.0000 0.0000 162.7131 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 -0.4517 -0.7590 -0.6191 -0.0325 -0.0107 0.0000 0.0000 0.0000 163.1996 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 -0.1426 -0.5977 -0.5113 -0.0644 -0.0408 0.0000 0.0000 0.0000 163.5311 T0351.try8-opt2.repack-nonPC.pdb.gz 117 0.5067 1.4964 1.5736 3.0184 3.0095 3.5245 3.7916 1.9514 -5.8592 0.1153 0.0747 -0.2251 0.0872 0.0342 0.0134 0.1537 0.0856 -0.1526 -0.3589 -0.6222 -0.5232 -0.0054 0.0000 0.0000 0.0000 0.0000 163.7063 T0351.try8-opt2.gromacs0.pdb.gz 117 0.5089 1.5279 1.5859 2.9818 2.9734 3.4704 3.7466 1.8954 -5.7345 0.1442 0.1720 -0.2000 0.0297 0.0342 0.0128 0.3172 0.2876 0.0454 -0.3424 -0.6069 -0.5116 -0.0044 0.0000 0.0000 0.0000 0.0000 163.8409 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 -0.1504 -0.6409 -0.5230 -0.0654 -0.0401 0.0000 0.0000 0.0000 163.8742 T0351.try11-opt1-scwrl.pdb.gz 117 0.5082 1.5004 1.6207 2.9685 2.9600 3.5729 3.8645 2.3444 -6.1485 0.1284 0.1169 -0.0764 0.3584 0.0513 0.0324 0.2098 0.1752 0.0490 -0.4488 -0.6667 -0.5724 -0.0481 -0.0287 0.0000 0.0000 0.0000 163.9470 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 -0.4247 -0.6818 -0.5712 -0.0514 -0.0314 0.0000 0.0000 0.0000 164.0399 T0351.try9-opt1.pdb.gz 117 0.5877 1.6218 1.6801 2.8391 2.9172 3.5608 3.8778 2.4834 -6.2974 0.1909 0.1092 -0.1840 0.1607 0.0513 0.0398 0.1186 0.0300 -0.2043 -0.3192 -0.7180 -0.6168 -0.0040 0.0000 0.0000 0.0000 0.0000 164.1126 T0351.try12-opt2.pdb.gz 117 0.5108 1.4851 1.5572 2.8545 2.9762 3.7091 3.9716 2.8484 -6.6642 0.1536 0.1282 -0.0719 0.0910 0.0427 0.0372 0.0572 -0.0568 -0.1772 -0.1569 -0.6861 -0.5751 -0.0148 -0.0148 0.0000 0.0000 0.0000 164.4264 T0351.try13-opt2.repack-nonPC.pdb.gz 117 0.4823 1.5453 1.5890 3.0405 3.0291 3.5696 3.8260 2.4231 -6.1612 0.1971 0.1274 -0.1133 0.2031 0.1111 0.0500 0.1877 0.1395 -0.0525 -0.3933 -0.6593 -0.5657 -0.0446 -0.0277 0.0000 0.0000 0.0000 164.9894 T0351.try11-opt2.gromacs0.pdb.gz 117 0.4873 1.5092 1.6149 2.9372 2.9270 3.5609 3.8415 2.2377 -5.1059 0.1667 0.2329 0.0584 0.0389 0.0342 0.0514 0.4709 0.4209 0.2378 -0.4770 -0.6950 -0.5744 -0.0429 -0.0257 0.0000 0.0000 0.0000 165.1305 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 -0.4922 -0.7759 -0.6138 -0.0314 -0.0101 0.0000 0.0000 0.0000 165.3609 T0351.try7-opt2.pdb.gz 117 0.5010 1.4513 1.5713 2.9461 2.8757 3.3588 3.6651 3.6349 -6.4578 0.1318 0.1466 -0.1277 0.1485 0.0427 0.1326 -0.0137 -0.0882 -0.2457 -0.2147 -0.7080 -0.5771 -0.0067 0.0000 0.0000 0.0000 0.0000 165.6317 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 -0.1548 -0.6352 -0.5230 -0.0654 -0.0401 0.0000 0.0000 0.0000 165.6502 T0351.try8-opt2.gromacs0.repack-nonPC.pdb.gz 117 0.5005 1.5279 1.5859 3.0193 3.0069 3.5068 3.7721 2.0121 -5.8138 0.1442 0.1720 -0.2000 0.0459 0.0342 0.0128 0.3172 0.2876 0.0454 -0.3451 -0.5960 -0.5116 -0.0044 0.0000 0.0000 0.0000 0.0000 165.7950 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 -0.3699 -0.6853 -0.5870 -0.0498 -0.0270 0.0000 0.0000 0.0000 165.9273 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 0.1626 -0.6646 -0.5443 -0.0233 0.0000 0.0000 0.0000 0.0000 165.9830 T0351.try9-opt1-scwrl.pdb.gz 117 0.5879 1.6218 1.6801 2.9056 2.9280 3.5885 3.8889 2.4977 -6.4007 0.1909 0.1092 -0.1840 0.1882 0.0513 0.0398 0.1186 0.0300 -0.2043 -0.3175 -0.6985 -0.6168 -0.0040 0.0000 0.0000 0.0000 0.0000 165.9860 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 -0.4562 -0.7394 -0.6191 -0.0325 -0.0107 0.0000 0.0000 0.0000 166.2794 T0351.try10-opt1.pdb.gz 117 0.5376 1.5436 1.6166 3.0243 3.0380 3.6670 3.9880 3.6281 -6.0271 0.1025 0.1121 -0.1245 0.1671 0.0256 0.0289 0.0495 -0.1058 -0.2377 -0.4372 -0.7009 -0.5797 -0.0494 -0.0263 0.0000 0.0000 0.0000 166.3595 T0351.try10-opt2.gromacs0.pdb.gz 117 0.5206 1.5691 1.6189 2.9758 3.0074 3.6355 3.8989 3.4532 -5.3956 0.1490 0.1967 0.0019 0.0305 0.0085 0.0224 0.3266 0.2059 0.0215 -0.4608 -0.6877 -0.5692 -0.0502 -0.0282 0.0000 0.0000 0.0000 166.6963 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 -0.1416 -0.6078 -0.5113 -0.0644 -0.0408 0.0000 0.0000 0.0000 166.8253 T0351.try12-opt2.repack-nonPC.pdb.gz 117 0.5158 1.4851 1.5572 2.8817 3.0126 3.7322 3.9755 2.8640 -6.5533 0.1536 0.1282 -0.0719 0.0876 0.0427 0.0372 0.0572 -0.0568 -0.1772 -0.1529 -0.6353 -0.5751 -0.0148 -0.0148 0.0000 0.0000 0.0000 166.8359 T0351.try13-opt1.pdb.gz 117 0.4778 1.5390 1.5946 3.0669 3.0029 3.5480 3.7995 2.4659 -6.1404 0.2091 0.1482 -0.1144 0.2606 0.1026 0.0575 0.1965 0.1456 -0.0425 -0.3827 -0.6254 -0.5574 -0.0434 -0.0269 0.0000 0.0000 0.0000 166.8855 T0351.try11-opt2.gromacs0.repack-nonPC.pdb.gz 117 0.5152 1.5092 1.6149 2.9756 2.9744 3.5731 3.8541 2.1705 -5.0320 0.1667 0.2329 0.0584 0.0344 0.0342 0.0514 0.4709 0.4209 0.2378 -0.4735 -0.7029 -0.5744 -0.0429 -0.0257 0.0000 0.0000 0.0000 167.4785 T0351.try13-opt1-scwrl.pdb.gz 117 0.4810 1.5390 1.5946 3.0930 3.0125 3.5397 3.8051 2.5030 -6.2606 0.2091 0.1482 -0.1144 0.3287 0.1026 0.0575 0.1965 0.1456 -0.0425 -0.3867 -0.6216 -0.5574 -0.0434 -0.0269 0.0000 0.0000 0.0000 168.2158 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 -0.4891 -0.7099 -0.6138 -0.0314 -0.0101 0.0000 0.0000 0.0000 168.4701 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 0.1570 -0.6570 -0.5443 -0.0233 0.0000 0.0000 0.0000 0.0000 168.5691 T0351.try10-opt2.gromacs0.repack-nonPC.pdb.gz 117 0.5162 1.5691 1.6189 3.0350 3.0454 3.6552 3.9095 3.3370 -5.3818 0.1490 0.1967 0.0019 0.0369 0.0085 0.0224 0.3266 0.2059 0.0215 -0.4614 -0.6830 -0.5692 -0.0502 -0.0282 0.0000 0.0000 0.0000 168.6059 T0351.try10-opt1-scwrl.pdb.gz 117 0.5429 1.5436 1.6166 3.0508 3.0641 3.6843 4.0106 3.6643 -6.4259 0.1025 0.1121 -0.1245 0.3190 0.0256 0.0289 0.0495 -0.1058 -0.2377 -0.4493 -0.6725 -0.5797 -0.0494 -0.0263 0.0000 0.0000 0.0000 168.8091 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