# cost function cost = # ( 15 * wet6.5(6.5, /log(length)) + 15 * near_backbone(9.65) + 5 * way_back(8.9) + 25 * dry5(5) + 30 * dry6.5(6.5) + 25 * dry8(8) + 15 * dry12(12) + 10 * phobic_fit + 10 * sidechain + 5 * n_ca_c + 10 * bad_peptide + 5 * bystroff + 30 * soft_clashes + 2 * backbone_clashes + 100 * 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 T0314.try13-opt2.pdb.gz 106 0.6011 1.5570 1.7109 2.9937 2.9808 3.3899 3.6378 -0.4754 -5.8810 0.1018 0.0943 -0.1585 0.2119 0.0472 0.0257 0.2537 0.2865 0.2865 0.0000 -0.5421 -0.3791 -0.0381 -0.0225 0.0000 0.0000 0.0000 281.6154 T0314.try14-opt2.pdb.gz 106 0.5951 1.6154 1.6538 2.9419 3.0536 3.4891 3.7308 0.0125 -5.8640 0.1343 0.1029 -0.1231 0.1690 0.0283 0.0138 0.4817 0.5698 0.5698 0.0000 -0.5394 -0.3988 -0.0538 -0.0570 0.0000 0.0000 0.0000 287.0197 T0314.try13-opt2.repack-nonPC.pdb.gz 106 0.5971 1.5570 1.7109 3.0482 3.0015 3.4271 3.6373 -0.4415 -5.4530 0.1018 0.0943 -0.1585 0.2006 0.0472 0.0257 0.2537 0.2865 0.2865 0.0000 -0.5218 -0.3791 -0.0381 -0.0225 0.0000 0.0000 0.0000 288.8456 T0314.try18-opt2.pdb.gz 106 0.5798 1.6213 1.6728 2.9658 3.0317 3.5578 3.7512 -0.2811 -6.0684 0.3488 0.1559 -0.0045 0.1989 0.1132 0.0932 0.0495 0.0757 0.0757 0.0000 -0.6868 -0.5407 -0.0756 -0.0424 0.0000 0.0000 0.0000 290.5244 T0314.try13-opt1.pdb.gz 106 0.6003 1.5757 1.7069 3.0667 3.0230 3.4020 3.6435 -0.4526 -5.6272 0.0880 0.0912 -0.1708 0.3039 0.0472 0.0183 0.3950 0.4046 0.4046 0.0000 -0.4767 -0.3572 -0.0371 -0.0217 0.0000 0.0000 0.0000 291.3979 T0314.try14-opt2.repack-nonPC.pdb.gz 106 0.5909 1.6154 1.6538 3.0456 3.0932 3.5582 3.7494 0.0287 -5.7478 0.1343 0.1029 -0.1231 0.1136 0.0283 0.0138 0.4817 0.5698 0.5698 0.0000 -0.5231 -0.3988 -0.0538 -0.0570 0.0000 0.0000 0.0000 292.4886 T0314.try19-opt2.pdb.gz 106 0.5720 1.6961 1.6228 3.0079 3.0184 3.3513 3.6332 -0.1465 -5.6869 0.2744 0.1339 -0.0500 0.2334 0.0283 0.0589 0.0898 0.1292 0.1292 0.0000 -0.5615 -0.3773 -0.0314 -0.0227 0.0000 0.0000 0.0000 293.5152 T0314.try17-opt2.pdb.gz 106 0.5985 1.6134 1.6449 2.9613 3.0271 3.4407 3.6957 0.9995 -5.8283 0.4374 0.1648 -0.0045 0.2397 0.0472 0.0739 0.0699 0.0803 0.0803 0.0000 -0.6055 -0.4558 -0.1283 -0.1068 0.0000 0.0000 0.0000 293.6811 T0314.try14-opt2.gromacs0.pdb.gz 106 0.5914 1.6182 1.6564 2.9723 3.0731 3.5111 3.7366 0.0189 -5.0388 0.1398 0.2209 -0.0868 0.0361 0.0000 0.0000 0.7550 0.8583 0.8583 0.0000 -0.5173 -0.3661 -0.0522 -0.0552 0.0000 0.0000 0.0000 295.6758 T0314.try14-opt1.pdb.gz 106 0.6074 1.6037 1.6369 3.0028 3.1099 3.5244 3.7455 0.0636 -5.5792 0.0899 0.0987 -0.1202 0.1852 0.0283 0.0113 0.5958 0.6653 0.6653 0.0000 -0.4924 -0.3792 -0.0514 -0.0516 0.0000 0.0000 0.0000 296.2981 T0314.try17-opt1.pdb.gz 106 0.5974 1.6239 1.6537 2.9743 3.0532 3.4709 3.7069 1.0353 -5.6867 0.4104 0.1519 -0.0094 0.2610 0.0472 0.0808 0.0040 0.0217 0.0217 0.0000 -0.5854 -0.4484 -0.1274 -0.1054 0.0000 0.0000 0.0000 298.7051 T0314.try19-opt1.pdb.gz 106 0.5712 1.6935 1.6303 3.0136 3.0329 3.3575 3.6343 -0.1405 -5.3892 0.2934 0.1395 -0.0317 0.2467 0.0755 0.0607 0.2155 0.2565 0.2565 0.0000 -0.5501 -0.3690 -0.0315 -0.0226 0.0000 0.0000 0.0000 299.1153 T0314.try18-opt2.repack-nonPC.pdb.gz 106 0.5788 1.6213 1.6728 3.1017 3.0898 3.6042 3.7707 -0.1797 -5.7304 0.3488 0.1559 -0.0045 0.1651 0.1132 0.0932 0.0495 0.0757 0.0757 0.0000 -0.6930 -0.5407 -0.0756 -0.0424 0.0000 0.0000 0.0000 300.4489 T0314.try13-opt1-scwrl.pdb.gz 106 0.6192 1.5757 1.7069 3.1050 3.0242 3.4313 3.6643 -0.4376 -5.6544 0.0880 0.0912 -0.1708 0.5888 0.0472 0.0183 0.3950 0.4046 0.4046 0.0000 -0.4836 -0.3572 -0.0371 -0.0217 0.0000 0.0000 0.0000 302.1109 T0314.try8-opt2.pdb.gz 106 0.6033 1.6355 1.6617 2.9976 3.0654 3.4951 3.7387 1.0716 -5.5600 0.4226 0.1427 -0.0342 0.2767 0.0283 0.0728 0.0303 0.0512 0.0512 0.0000 -0.6101 -0.4508 -0.1258 -0.1048 0.0000 0.0000 0.0000 302.3028 T0314.try13-opt2.gromacs0.pdb.gz 106 0.5929 1.5935 1.6954 3.0278 3.0059 3.4076 3.6406 -0.4722 -4.0988 0.1543 0.2213 -0.1373 0.0442 0.0189 0.0406 0.6985 0.7302 0.7302 0.0000 -0.5655 -0.3730 -0.0355 -0.0216 0.0000 0.0000 0.0000 302.7815 T0314.try18-opt1.pdb.gz 106 0.5866 1.6449 1.6614 3.0142 3.0401 3.5858 3.8118 -0.0072 -5.6880 0.3559 0.1496 -0.0025 0.2644 0.1509 0.0884 0.1380 0.1465 0.1465 0.0000 -0.6741 -0.5236 -0.0747 -0.0423 0.0000 0.0000 0.0000 302.8289 T0314.try16-opt2.pdb.gz 106 0.5708 1.6880 1.6374 3.0071 3.0349 3.3723 3.6348 -0.2076 -5.0025 0.3010 0.1456 -0.0288 0.2774 0.0849 0.0746 0.1842 0.2290 0.2290 0.0000 -0.5725 -0.3711 -0.0325 -0.0240 0.0000 0.0000 0.0000 304.4852 T0314.try19-opt2.repack-nonPC.pdb.gz 106 0.5914 1.6961 1.6228 3.1589 3.1076 3.4295 3.6497 -0.0710 -5.3136 0.2744 0.1339 -0.0500 0.1581 0.0283 0.0589 0.0898 0.1292 0.1292 0.0000 -0.4910 -0.3773 -0.0314 -0.0227 0.0000 0.0000 0.0000 305.0382 T0314.try15-opt2.pdb.gz 106 0.5827 1.6578 1.6851 2.8986 2.9054 3.3277 3.6199 0.1058 -5.2941 0.2463 0.1691 -0.0394 0.3414 0.0660 0.1150 0.2200 0.1889 0.1889 0.0000 -0.5483 -0.3768 -0.0179 0.0000 0.0000 0.0000 0.0000 305.6605 T0314.try11-opt2.pdb.gz 106 0.6192 1.6567 1.6547 2.9806 2.9708 3.3704 3.6591 0.6438 -4.8081 0.5181 0.1585 -0.0622 0.3256 0.0000 0.0705 0.2970 0.3352 0.3352 0.0000 -0.5977 -0.4108 -0.0962 -0.0688 0.0000 0.0000 0.0000 307.3801 T0314.try14-opt1-scwrl.pdb.gz 106 0.6133 1.6037 1.6369 3.0851 3.1086 3.5403 3.7635 0.1101 -5.6556 0.0899 0.0987 -0.1202 0.4878 0.0283 0.0113 0.5958 0.6653 0.6653 0.0000 -0.5077 -0.3792 -0.0514 -0.0516 0.0000 0.0000 0.0000 307.7750 T0314.try17-opt2.repack-nonPC.pdb.gz 106 0.6204 1.6134 1.6449 3.0849 3.1249 3.5163 3.7349 1.1227 -5.4102 0.4374 0.1648 -0.0045 0.2269 0.0472 0.0739 0.0699 0.0803 0.0803 0.0000 -0.5550 -0.4558 -0.1283 -0.1068 0.0000 0.0000 0.0000 307.7935 T0314.try6-opt2.pdb.gz 106 0.5855 1.6366 1.6441 3.0155 3.0475 3.6176 3.8604 0.3386 -5.5558 0.4662 0.1465 0.0002 0.1873 0.1321 0.1018 0.0716 0.0653 0.0653 0.0000 -0.6866 -0.5377 -0.0790 -0.0422 0.0000 0.0000 0.0000 307.8183 T0314.try17-opt1-scwrl.pdb.gz 106 0.6060 1.6239 1.6537 3.0769 3.0983 3.4843 3.7322 1.1259 -5.8274 0.4104 0.1519 -0.0094 0.4446 0.0472 0.0808 0.0040 0.0217 0.0217 0.0000 -0.5662 -0.4484 -0.1274 -0.1054 0.0000 0.0000 0.0000 308.5683 T0314.try16-opt2.repack-nonPC.pdb.gz 106 0.5860 1.6880 1.6374 3.1483 3.1229 3.4230 3.6503 -0.0766 -5.2897 0.3010 0.1456 -0.0288 0.1914 0.0849 0.0746 0.1842 0.2290 0.2290 0.0000 -0.4982 -0.3711 -0.0325 -0.0240 0.0000 0.0000 0.0000 308.6113 T0314.try7-opt2.pdb.gz 106 0.5638 1.6594 1.6540 3.0124 3.1463 3.6192 3.8434 1.3601 -5.5985 0.3709 0.1517 -0.0394 0.1804 0.0094 0.0681 0.3317 0.2954 0.2954 0.0000 -0.6194 -0.4842 -0.1258 -0.0993 0.0000 0.0000 0.0000 310.1620 T0314.try15-opt2.repack-nonPC.pdb.gz 106 0.5811 1.6578 1.6851 3.0885 3.0013 3.3880 3.6558 0.1920 -5.3346 0.2463 0.1691 -0.0394 0.1883 0.0660 0.1150 0.2200 0.1889 0.1889 0.0000 -0.5751 -0.3768 -0.0179 0.0000 0.0000 0.0000 0.0000 311.0332 T0314.try8-opt2.repack-nonPC.pdb.gz 106 0.6169 1.6355 1.6617 3.0741 3.1321 3.5606 3.7742 1.2272 -5.1363 0.4226 0.1427 -0.0342 0.2229 0.0283 0.0728 0.0303 0.0512 0.0512 0.0000 -0.5360 -0.4508 -0.1258 -0.1048 0.0000 0.0000 0.0000 313.1425 T0314.try19-opt1-scwrl.pdb.gz 106 0.5980 1.6935 1.6303 3.2636 3.1530 3.4262 3.6594 -0.0303 -5.7571 0.2934 0.1395 -0.0317 0.3794 0.0755 0.0607 0.2155 0.2565 0.2565 0.0000 -0.4688 -0.3690 -0.0315 -0.0226 0.0000 0.0000 0.0000 313.2695 T0314.try6-opt2.repack-nonPC.pdb.gz 106 0.5699 1.6366 1.6441 3.0910 3.1491 3.6799 3.8872 0.4748 -5.5185 0.4662 0.1465 0.0002 0.1261 0.1321 0.1018 0.0716 0.0653 0.0653 0.0000 -0.6552 -0.5377 -0.0790 -0.0422 0.0000 0.0000 0.0000 314.5382 T0314.try18-opt1-scwrl.pdb.gz 106 0.5997 1.6449 1.6614 3.1439 3.1149 3.6463 3.8375 0.0809 -5.7937 0.3559 0.1496 -0.0025 0.4361 0.1509 0.0884 0.1380 0.1465 0.1465 0.0000 -0.6209 -0.5236 -0.0747 -0.0423 0.0000 0.0000 0.0000 315.6452 T0314.try9-opt2.pdb.gz 106 0.6175 1.7198 1.7412 2.9978 3.0522 3.5486 3.8044 1.1983 -5.0061 0.4546 0.1393 0.0027 0.2253 0.0377 0.0618 0.5158 0.5865 0.5865 0.0000 -0.6247 -0.4086 -0.1047 -0.0908 0.0000 0.0000 0.0000 316.5252 T0314.try18-opt2.gromacs0.pdb.gz 106 0.5856 1.6615 1.7015 3.0077 3.0646 3.5706 3.7548 -0.2786 -3.9570 0.5376 0.2600 0.1098 0.0573 0.1038 0.0571 0.8199 0.8641 0.8641 0.0000 -0.6545 -0.5064 -0.0509 -0.0368 0.0000 0.0000 0.0000 316.5860 T0314.try8-opt1.pdb.gz 106 0.6078 1.6493 1.6731 3.0746 3.1312 3.5238 3.7460 1.1248 -5.2347 0.4484 0.1358 -0.0412 0.3724 0.0377 0.0599 0.4710 0.5011 0.5011 0.0000 -0.5401 -0.4274 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0.3450 0.0566 0.1020 0.4126 0.3958 0.3958 0.0000 -0.4995 -0.3297 -0.0163 0.0000 0.0000 0.0000 0.0000 321.1208 T0314.try11-opt2.gromacs0.pdb.gz 106 0.6226 1.7107 1.6643 3.0386 3.0029 3.3742 3.6553 0.6537 -3.1604 0.2628 0.2303 0.0218 0.0707 0.0000 0.0275 1.3621 1.3774 1.3774 0.0000 -0.6171 -0.4080 -0.0985 -0.0703 0.0000 0.0000 0.0000 321.2048 T0314.try11-opt1.pdb.gz 106 0.6244 1.6812 1.6568 3.0732 3.0388 3.4304 3.6785 0.7153 -4.6815 0.6196 0.1397 -0.0340 0.4995 0.0000 0.0462 0.6446 0.6882 0.6882 0.0000 -0.5536 -0.3852 -0.0892 -0.0666 0.0000 0.0000 0.0000 322.3727 T0314.try16-opt1-scwrl.pdb.gz 106 0.6007 1.6827 1.6527 3.2755 3.2067 3.4649 3.6833 0.0579 -5.4512 0.3049 0.1425 -0.0119 0.3705 0.0283 0.0775 0.3334 0.3824 0.3824 0.0000 -0.4858 -0.3482 -0.0278 -0.0194 0.0000 0.0000 0.0000 323.3104 T0314.try7-opt1.pdb.gz 106 0.5862 1.6584 1.6277 3.0984 3.1922 3.6696 3.8743 1.4074 -5.3987 0.4220 0.1339 -0.0726 0.2646 0.0189 0.0478 0.5293 0.4995 0.4995 0.0000 -0.5618 -0.4482 -0.1005 -0.0821 0.0000 0.0000 0.0000 323.3414 T0314.try12-opt2.pdb.gz 106 0.5918 1.7263 1.7856 3.0721 3.0412 3.4500 3.7098 -0.0936 -3.7586 0.5372 0.2201 0.0216 0.2813 0.1321 0.2061 0.3896 0.3237 0.3237 0.0000 -0.4554 -0.3147 -0.2177 -0.1127 0.0000 0.0000 0.0000 323.9150 T0314.try17-opt2.gromacs0.pdb.gz 106 0.6034 1.6433 1.6372 2.9978 3.0727 3.4654 3.7021 1.0024 -3.2571 0.2512 0.2575 0.1330 0.0654 0.0094 0.0404 1.4179 1.4571 1.4571 0.0000 -0.6184 -0.4403 -0.1216 -0.1023 0.0000 0.0000 0.0000 324.0171 T0314.try5-opt2.pdb.gz 106 0.5892 1.7294 1.7806 3.1625 3.1305 3.5272 3.7422 -0.2007 -4.0453 0.5081 0.1897 -0.1439 0.3068 0.0283 0.1844 0.3503 0.2627 0.2627 0.0000 -0.4937 -0.3368 -0.1989 -0.1113 0.0000 0.0000 0.0000 324.7703 T0314.try15-opt2.gromacs0.pdb.gz 106 0.5849 1.6737 1.6607 2.9637 2.9226 3.3569 3.6289 0.1084 -3.0782 0.2844 0.2682 -0.0101 0.0740 0.0377 0.0564 1.2029 1.3182 1.3182 0.0000 -0.5655 -0.3733 -0.0185 0.0000 0.0000 0.0000 0.0000 324.7985 T0314.try11-opt1-scwrl.pdb.gz 106 0.6277 1.6812 1.6568 3.1535 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