# cost function cost = # ( 15 * wet6.5(6.5, /log(length)) + 5 * near_backbone(9.65) + 5 * way_back(8.9) + 15 * dry5(5) + 25 * dry6.5(6.5) + 15 * dry8(8) + 5 * dry12(12) + 1 * phobic_fit + 3 * 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 + 20 * constraints + 5 * hbond_geom + 10 * hbond_geom_backbone + 50 * hbond_geom_beta + 100 * 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 T0300.try4-opt2.pdb.gz 102 0.4789 1.4115 1.5008 2.7661 2.9283 3.6099 3.9174 6.2122 -6.6672 0.0988 0.0811 -0.1169 0.0590 0.0000 0.0142 -0.5438 -0.5902 -0.5886 -0.8729 -0.8801 -0.6932 0.0000 0.0000 0.0000 166.7640 T0300.try3-opt2.pdb.gz 102 0.4995 1.4653 1.5005 2.7987 2.9846 3.4852 3.7531 4.1762 -6.5412 0.0988 0.0791 -0.1229 0.1262 0.0196 0.0166 -0.3454 -0.4053 -0.4025 -0.8377 -0.8416 -0.6355 0.0000 0.0000 0.0000 168.9531 T0300.try4-opt2.repack-nonPC.pdb.gz 102 0.5281 1.4115 1.5008 2.8381 3.0169 3.6899 3.9739 6.2104 -6.9425 0.0988 0.0811 -0.1169 0.0287 0.0000 0.0142 -0.5438 -0.5902 -0.5886 -0.8725 -0.8659 -0.6932 0.0000 0.0000 0.0000 170.9221 T0300.try4-opt1.pdb.gz 102 0.4899 1.4128 1.5012 2.8028 2.9903 3.6698 3.9527 6.2693 -6.5643 0.1299 0.0837 -0.1191 0.0832 0.0098 0.0128 -0.4620 -0.5219 -0.5176 -0.8651 -0.8522 -0.6873 0.0000 0.0000 0.0000 171.8816 T0300.try7-opt2.pdb.gz 102 0.4953 1.4124 1.4623 2.7964 3.0259 3.6483 3.9327 4.5624 -6.6133 0.0857 0.0904 -0.0821 0.0363 0.0000 0.0338 -0.4776 -0.5280 -0.5273 -0.7986 -0.8162 -0.6280 -0.0075 0.0000 0.0000 172.0723 T0300.try2-opt2.pdb.gz 102 0.5043 1.4895 1.5516 2.8280 3.0377 3.5585 3.8456 5.3655 -6.5703 0.1313 0.0754 -0.1519 0.0596 0.0000 0.0118 -0.3687 -0.4080 -0.4036 -0.8335 -0.8534 -0.6453 0.0000 0.0000 0.0000 172.0754 T0300.try4-opt2.gromacs0.pdb.gz 102 0.4795 1.4314 1.4951 2.8113 2.9477 3.6151 3.9129 6.2107 -6.0640 0.0885 0.1536 -0.0799 0.0112 0.0000 0.0054 -0.0987 -0.1726 -0.1688 -0.8473 -0.8878 -0.6789 -0.0004 0.0000 0.0000 172.5010 T0300.try3-opt2.repack-nonPC.pdb.gz 102 0.4989 1.4653 1.5005 2.8702 3.0245 3.5266 3.7741 4.2679 -6.2838 0.0988 0.0791 -0.1229 0.1153 0.0196 0.0166 -0.3454 -0.4053 -0.4025 -0.8331 -0.8227 -0.6355 0.0000 0.0000 0.0000 172.5724 T0300.try3-opt1.pdb.gz 102 0.5017 1.4928 1.5133 2.8476 3.0254 3.5275 3.7762 4.1606 -6.4886 0.1045 0.0767 -0.1232 0.1451 0.0294 0.0095 -0.2411 -0.2847 -0.2808 -0.8140 -0.7841 -0.6051 0.0000 0.0000 0.0000 173.6389 T0300.try2-opt2.repack-nonPC.pdb.gz 102 0.5438 1.4895 1.5516 2.8628 3.0935 3.6138 3.8493 5.3982 -6.9136 0.1313 0.0754 -0.1519 0.0340 0.0000 0.0118 -0.3687 -0.4080 -0.4036 -0.8167 -0.8143 -0.6453 0.0000 0.0000 0.0000 174.4551 T0300.try5-opt1.pdb 102 0.4980 1.4404 1.5316 2.8509 3.0509 3.5210 3.7784 4.0691 -6.0504 0.1343 0.0858 -0.0415 0.1161 0.0098 0.0243 -0.3615 -0.4082 -0.4054 -0.8339 -0.8141 -0.6136 0.0000 0.0000 0.0000 174.6346 T0300.try7-opt2.repack-nonPC.pdb.gz 102 0.5052 1.4124 1.4623 2.8596 3.0819 3.6909 3.9452 4.5867 -6.9367 0.0857 0.0904 -0.0821 0.0383 0.0000 0.0338 -0.4776 -0.5280 -0.5273 -0.7852 -0.7909 -0.6280 -0.0075 0.0000 0.0000 174.7563 T0300.try4-opt1-scwrl.pdb.gz 102 0.5193 1.4128 1.5012 2.8943 3.0456 3.7380 3.9937 6.2501 -6.9763 0.1299 0.0837 -0.1191 0.1102 0.0098 0.0128 -0.4620 -0.5219 -0.5176 -0.8651 -0.8493 -0.6873 0.0000 0.0000 0.0000 175.6081 T0300.try3-opt2.gromacs0.pdb.gz 102 0.5082 1.4944 1.5176 2.8472 3.0033 3.4914 3.7532 4.1786 -5.4899 0.1098 0.2044 -0.0920 0.0357 0.0196 0.0100 0.0080 -0.0251 -0.0212 -0.8022 -0.8182 -0.6094 0.0000 0.0000 0.0000 176.4010 T0300.try3-opt1-scwrl.pdb.gz 102 0.5216 1.4928 1.5133 2.9263 3.0519 3.5450 3.7781 4.1726 -6.7285 0.1045 0.0767 -0.1232 0.2104 0.0294 0.0095 -0.2411 -0.2847 -0.2808 -0.8060 -0.7820 -0.6051 0.0000 0.0000 0.0000 176.8194 T0300.try2-opt1.pdb.gz 102 0.5348 1.4920 1.5588 2.8444 3.0774 3.5988 3.8730 5.4138 -6.3335 0.1098 0.0796 -0.1402 0.0577 0.0000 0.0101 -0.2057 -0.2503 -0.2459 -0.7966 -0.8150 -0.6077 0.0000 0.0000 0.0000 177.4538 T0300.try7-opt1.pdb.gz 102 0.5083 1.4151 1.4684 2.8517 3.0591 3.6901 3.9864 4.7248 -6.4328 0.0871 0.0863 -0.0804 0.0594 0.0098 0.0282 -0.1967 -0.2741 -0.2725 -0.7697 -0.7926 -0.6129 -0.0076 0.0000 0.0000 178.1663 T0300.try6-opt1.pdb 102 0.5088 1.4805 1.5752 2.8591 3.1113 3.6234 3.8836 4.1543 -5.7514 0.1294 0.0876 -0.0447 0.1102 0.0000 0.0203 -0.4072 -0.4256 -0.4211 -0.8488 -0.8321 -0.6168 -0.0126 0.0000 0.0000 178.3270 T0300.try5-opt1-scwrl.pdb 102 0.5119 1.4404 1.5316 2.9476 3.0915 3.5509 3.8115 4.0971 -6.3411 0.1343 0.0858 -0.0415 0.1601 0.0098 0.0243 -0.3615 -0.4082 -0.4054 -0.8182 -0.7715 -0.6136 0.0000 0.0000 0.0000 178.4860 T0300.try7-opt2.gromacs0.pdb.gz 102 0.5078 1.4115 1.4847 2.8387 3.0384 3.6532 3.9373 4.5640 -5.7399 0.0795 0.1803 -0.0492 0.0138 0.0000 0.0109 -0.0036 -0.0457 -0.0435 -0.7931 -0.7950 -0.6127 -0.0077 0.0000 0.0000 178.7058 T0300.try2-opt2.gromacs0.pdb.gz 102 0.5208 1.4824 1.5531 2.8735 3.0585 3.5611 3.8458 5.3694 -5.5965 0.1020 0.1742 -0.0854 0.0174 0.0098 0.0057 -0.0726 -0.0959 -0.0920 -0.8149 -0.8517 -0.6324 0.0000 0.0000 0.0000 178.8539 T0300.try7-opt1-scwrl.pdb.gz 102 0.5175 1.4151 1.4684 2.9062 3.0873 3.7025 3.9959 4.7427 -6.9622 0.0871 0.0863 -0.0804 0.0860 0.0098 0.0282 -0.1967 -0.2741 -0.2725 -0.7622 -0.7638 -0.6129 -0.0076 0.0000 0.0000 179.3119 T0300.try2-opt1-scwrl.pdb.gz 102 0.5377 1.4920 1.5588 2.8878 3.1103 3.6232 3.8832 5.4064 -6.7933 0.1098 0.0796 -0.1402 0.1395 0.0000 0.0101 -0.2057 -0.2503 -0.2459 -0.7954 -0.8015 -0.6077 0.0000 0.0000 0.0000 179.7305 T0300.try6-opt1-scwrl.pdb 102 0.5381 1.4805 1.5752 2.9275 3.1641 3.6710 3.9205 4.1879 -6.3045 0.1294 0.0876 -0.0447 0.1699 0.0000 0.0203 -0.4072 -0.4256 -0.4211 -0.8400 -0.7551 -0.6168 -0.0126 0.0000 0.0000 182.1409 rotateFromTry3attempt1.renum.pdb 102 0.5151 1.4609 1.5298 2.9483 3.1290 3.5933 3.8346 4.1148 -5.7139 0.0986 0.0792 -0.0559 0.4615 0.0098 0.0166 -0.2868 -0.3328 -0.3301 -0.8378 -0.8055 -0.6235 0.0000 0.0000 0.0000 187.3440 T0300.try1-opt2.pdb.gz 102 0.5121 1.5445 1.5793 2.8911 3.0528 3.5070 3.7234 1.0588 -6.4666 0.1224 0.0859 -0.0525 0.0757 0.0294 0.0495 -0.1405 -0.1725 -0.1727 0.1014 -0.8828 -0.6636 -0.0191 -0.0190 0.0000 188.2842 T0300.try1-opt1.pdb.gz 102 0.5338 1.5474 1.5802 2.9036 3.0762 3.5498 3.7344 1.1974 -6.2937 0.1535 0.0796 -0.0275 0.1271 0.0392 0.0509 -0.0836 -0.1306 -0.1309 0.1330 -0.8324 -0.6297 -0.0175 -0.0176 0.0000 193.8028 T0300.try1-opt2.repack-nonPC.pdb.gz 102 0.5461 1.5445 1.5793 3.0229 3.1422 3.5835 3.7400 1.2004 -6.4876 0.1224 0.0859 -0.0525 0.0534 0.0294 0.0495 -0.1405 -0.1725 -0.1727 0.1015 -0.8586 -0.6636 -0.0191 -0.0190 0.0000 193.9909 rotateFromTry3attempt2.renum.pdb 102 0.5105 1.4692 1.5704 2.9005 3.1628 3.6791 3.9606 4.1650 -4.7389 0.0986 0.0791 -0.0344 0.6377 0.0000 0.0166 -0.2240 -0.2713 -0.2686 -0.8374 -0.8060 -0.6235 0.0000 0.0000 0.0000 196.5274 T0300.try1-opt2.gromacs0.pdb.gz 102 0.5237 1.5520 1.5878 2.9311 3.0649 3.5152 3.7233 1.0605 -5.3704 0.1143 0.1917 -0.0014 0.0221 0.0196 0.0288 0.6855 0.7659 0.7693 0.1294 -0.8606 -0.6331 -0.0190 -0.0186 0.0000 198.4285 T0300.try1-opt1-scwrl.pdb.gz 102 0.5710 1.5474 1.5802 3.0267 3.1683 3.6207 3.7515 1.1486 -6.7822 0.1535 0.0796 -0.0275 0.1637 0.0392 0.0509 -0.0836 -0.1306 -0.1309 0.1321 -0.8271 -0.6297 -0.0175 -0.0176 0.0000 198.8877 rotateFromTry2attempt1.renum.pdb 102 0.4963 1.5099 1.5456 3.0686 3.1878 3.6158 3.8748 4.7287 -5.8523 0.1313 0.0755 -0.0928 0.9531 0.1176 0.0118 -0.2295 -0.2713 -0.2670 -0.8334 -0.8253 -0.6538 0.0000 0.0000 0.0000 201.1947 rotateFromTry3attempt3.renum.pdb 102 0.5018 1.4429 1.5823 2.9206 3.2016 3.7193 3.9153 4.8491 -4.2242 0.0987 0.0792 0.0448 0.5192 0.0686 0.0166 -0.2077 -0.2409 -0.2382 -0.6175 -0.8194 -0.6279 -0.0043 0.0000 0.0000 202.5918 rotateFromTry2attempt2.renum.pdb 102 0.5186 1.5940 1.6403 3.3387 3.2251 3.6757 3.9261 5.1190 -5.8081 0.1309 0.0754 -0.0659 1.0462 0.2059 0.0118 -0.2149 -0.2622 -0.2578 -0.8335 -0.8177 -0.6359 0.0000 0.0000 0.0000 211.5364