# cost function cost = # ( 15 * wet6.5(6.5, /log(length)) + 5 * near_backbone(9.65) + 5 * way_back(8.9) + 50 * 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 + 50 * 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 T0371.try3-opt2.pdb.gz 283 0.5389 1.7758 1.7604 2.9739 3.0446 3.2551 3.4605 0.8541 -4.3310 0.5049 0.1993 -0.1534 0.0713 0.0318 0.0420 0.5568 0.6635 0.7332 0.0000 -0.5289 -0.3843 -0.1300 -0.1074 0.0000 0.0000 0.0000 275.3945 T0371.try2-opt2.pdb.gz 283 0.5358 1.7756 1.7497 2.9832 3.0446 3.2683 3.4698 0.8759 -4.9077 0.4587 0.1109 -0.1086 0.1831 0.0389 0.0549 0.3139 0.3604 0.4201 0.0000 -0.5320 -0.4030 -0.1360 -0.1155 0.0000 0.0000 0.0000 276.7898 T0371.try3-opt2.repack-nonPC.pdb.gz 283 0.5443 1.7758 1.7604 3.0505 3.0495 3.2697 3.4734 0.8846 -4.3460 0.5049 0.1993 -0.1534 0.0513 0.0318 0.0420 0.5568 0.6635 0.7332 0.0000 -0.5408 -0.3843 -0.1300 -0.1074 0.0000 0.0000 0.0000 278.6142 T0371.try2-opt2.repack-nonPC.pdb.gz 283 0.5472 1.7756 1.7497 3.0582 3.0755 3.3003 3.4747 0.8687 -4.5861 0.4587 0.1109 -0.1086 0.1017 0.0389 0.0549 0.3139 0.3604 0.4201 0.0000 -0.5693 -0.4030 -0.1360 -0.1155 0.0000 0.0000 0.0000 279.1693 T0371.try3-opt1.pdb.gz 283 0.5421 1.7846 1.7734 3.0124 3.0609 3.2630 3.4642 0.8193 -4.2201 0.5246 0.2154 -0.1433 0.0819 0.0247 0.0475 0.5582 0.6586 0.7279 0.0000 -0.5298 -0.3822 -0.1272 -0.1042 0.0000 0.0000 0.0000 280.5397 T0371.try2-opt1.pdb.gz 283 0.5405 1.7691 1.7559 3.0337 3.0595 3.2663 3.4661 0.8791 -5.0668 0.4828 0.1140 -0.1111 0.2406 0.0459 0.0591 0.3269 0.3708 0.4312 0.0000 -0.5266 -0.3978 -0.1342 -0.1141 0.0000 0.0000 0.0000 282.8744 T0371.try2-opt2.gromacs0.pdb.gz 283 0.5386 1.7803 1.7793 3.0451 3.0566 3.2756 3.4726 0.8757 -3.4861 0.3066 0.2419 -0.0698 0.0395 0.0212 0.0390 0.8862 0.9924 1.0617 0.0000 -0.5383 -0.3954 -0.1336 -0.1068 0.0000 0.0000 0.0000 283.4409 T0371.try2-opt2.gromacs0.repack-nonPC.pdb.gz 283 0.5424 1.7803 1.7793 3.0778 3.0710 3.2912 3.4718 0.9063 -3.4174 0.3066 0.2419 -0.0698 0.0277 0.0212 0.0390 0.8862 0.9924 1.0617 0.0000 -0.5575 -0.3954 -0.1336 -0.1068 0.0000 0.0000 0.0000 285.3700 T0371.try1-opt2.repack-nonPC.pdb.gz 283 0.5440 1.7844 1.7704 3.0983 3.0750 3.2807 3.4721 0.8707 -4.6233 0.4216 0.1292 -0.1229 0.1438 0.0424 0.0871 0.2773 0.3167 0.3762 0.0000 -0.5831 -0.4072 -0.1386 -0.1177 0.0000 0.0000 0.0000 286.9174 T0371.try3-opt2.gromacs0.pdb.gz 283 0.5422 1.7854 1.7772 3.0088 3.0623 3.2690 3.4635 0.8526 -3.2021 0.3722 0.2835 -0.0985 0.0289 0.0212 0.0616 0.8948 1.0054 1.0716 0.0000 -0.5282 -0.3772 -0.1245 -0.1026 0.0000 0.0000 0.0000 287.6548 T0371.try1-opt2.pdb.gz 283 0.5447 1.7844 1.7704 3.0445 3.0569 3.2559 3.4644 0.8413 -5.1107 0.4216 0.1292 -0.1229 0.2985 0.0424 0.0871 0.2773 0.3167 0.3762 0.0000 -0.5442 -0.4072 -0.1386 -0.1177 0.0000 0.0000 0.0000 288.8997 T0371.try3-opt2.gromacs0.repack-nonPC.pdb.gz 283 0.5481 1.7854 1.7772 3.0555 3.0755 3.2826 3.4695 0.8579 -3.3154 0.3722 0.2835 -0.0985 0.0404 0.0212 0.0616 0.8948 1.0054 1.0716 0.0000 -0.5221 -0.3772 -0.1245 -0.1026 0.0000 0.0000 0.0000 290.6300 T0371.try1-opt2.gromacs0.pdb.gz 283 0.5444 1.7886 1.7939 3.0736 3.0740 3.2768 3.4673 0.8404 -3.3677 0.4336 0.2562 -0.0507 0.0638 0.0318 0.0611 0.8790 0.9870 1.0585 0.0000 -0.5388 -0.3892 -0.1283 -0.1041 0.0000 0.0000 0.0000 291.9048 T0371.try1-opt2.gromacs0.repack-nonPC.pdb.gz 283 0.5452 1.7886 1.7939 3.0874 3.0683 3.2858 3.4739 0.8680 -3.2290 0.4336 0.2562 -0.0507 0.0470 0.0318 0.0611 0.8790 0.9870 1.0585 0.0000 -0.5474 -0.3892 -0.1283 -0.1041 0.0000 0.0000 0.0000 292.5293 T0371.try2-opt1-scwrl.pdb.gz 283 0.5403 1.7691 1.7559 3.1255 3.0978 3.2962 3.4794 0.8697 -5.3917 0.4828 0.1140 -0.1111 0.4128 0.0459 0.0591 0.3269 0.3708 0.4312 0.0000 -0.5102 -0.3978 -0.1342 -0.1141 0.0000 0.0000 0.0000 295.7877 T0371.try3-opt1-scwrl.pdb.gz 283 0.5423 1.7846 1.7734 3.1104 3.0980 3.3166 3.4716 0.8132 -4.9568 0.5246 0.2154 -0.1433 0.3735 0.0247 0.0475 0.5582 0.6586 0.7279 0.0000 -0.5051 -0.3822 -0.1272 -0.1042 0.0000 0.0000 0.0000 298.0336 T0371.try1-opt1.pdb.gz 283 0.5468 1.7888 1.7859 3.1153 3.0914 3.2874 3.4687 0.8582 -4.9390 0.3818 0.1104 -0.0880 0.4030 0.0601 0.0713 0.5142 0.5395 0.5952 0.0000 -0.5092 -0.3843 -0.1223 -0.1005 0.0000 0.0000 0.0000 301.6304 T0371.try1-opt1-scwrl.pdb.gz 283 0.5425 1.7888 1.7859 3.1490 3.0939 3.2963 3.4743 0.8714 -5.0735 0.3818 0.1104 -0.0880 0.5190 0.0601 0.0713 0.5142 0.5395 0.5952 0.0000 -0.5271 -0.3843 -0.1223 -0.1005 0.0000 0.0000 0.0000 308.5245