# 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 + 20 * 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 T0307.try3-opt2.pdb.gz 133 0.5702 1.6350 1.7216 2.8420 3.0000 3.5048 3.7426 0.7310 -6.8457 0.1599 0.0911 -0.1388 0.1088 0.0000 0.0156 -0.0377 -0.0712 -0.0712 0.0000 -0.7680 -0.6168 -0.0124 0.0000 0.0000 0.0000 0.0000 159.4680 T0307.try7-opt2.pdb.gz 133 0.5669 1.5552 1.5951 2.8577 2.9491 3.5196 3.8109 2.1193 -6.9374 0.1710 0.0868 -0.1780 0.0649 0.0226 0.0219 -0.2826 -0.1443 -0.1443 0.0000 -0.6962 -0.5416 -0.0089 0.0000 0.0000 0.0000 0.0000 160.2876 T0307.try7-opt2.repack-nonPC.pdb.gz 133 0.5685 1.5552 1.5951 2.8995 2.9862 3.5439 3.8118 2.1512 -6.8236 0.1710 0.0868 -0.1780 0.0422 0.0226 0.0219 -0.2826 -0.1443 -0.1443 0.0000 -0.6693 -0.5416 -0.0089 0.0000 0.0000 0.0000 0.0000 162.3617 T0307.try3-opt2.repack-nonPC.pdb.gz 133 0.5792 1.6350 1.7216 2.9139 3.0399 3.5975 3.7608 0.7487 -6.4531 0.1599 0.0911 -0.1388 0.0393 0.0000 0.0156 -0.0377 -0.0712 -0.0712 0.0000 -0.7539 -0.6168 -0.0124 0.0000 0.0000 0.0000 0.0000 163.6403 T0307.try7-opt2.gromacs0.pdb.gz 133 0.5681 1.5474 1.6199 2.8971 2.9667 3.5288 3.8099 2.1233 -6.1474 0.1271 0.1888 -0.1537 0.0131 0.0000 0.0000 -0.0865 0.0721 0.0721 0.0000 -0.6923 -0.5375 -0.0083 0.0000 0.0000 0.0000 0.0000 165.5196 T0307.try3-opt2.gromacs0.pdb.gz 133 0.5712 1.6346 1.7521 2.9073 3.0141 3.5114 3.7371 0.7322 -6.1132 0.1364 0.1721 -0.1038 0.0357 0.0000 0.0038 0.3666 0.2994 0.2994 0.0000 -0.7830 -0.6156 -0.0121 0.0000 0.0000 0.0000 0.0000 165.6945 T0307.try3-opt1.pdb.gz 133 0.5833 1.6335 1.7266 2.9100 3.0361 3.5610 3.7757 0.8342 -6.6373 0.1848 0.0880 -0.1367 0.1657 0.0000 0.0104 0.1107 0.1052 0.1052 0.0000 -0.7505 -0.6083 -0.0118 0.0000 0.0000 0.0000 0.0000 165.8655 T0307.try7-opt2.gromacs0.repack-nonPC.pdb.gz 133 0.5707 1.5474 1.6199 2.9017 2.9984 3.5445 3.8134 2.1373 -6.3184 0.1271 0.1888 -0.1537 0.0276 0.0000 0.0000 -0.0865 0.0721 0.0721 0.0000 -0.6827 -0.5375 -0.0083 0.0000 0.0000 0.0000 0.0000 166.0259 T0307.try7-opt1.pdb.gz 133 0.5733 1.5575 1.6182 2.8824 3.0040 3.5817 3.8465 2.2212 -6.6394 0.1824 0.0840 -0.1783 0.0883 0.0376 0.0208 -0.2318 -0.0723 -0.0723 0.0000 -0.6326 -0.5125 -0.0080 0.0000 0.0000 0.0000 0.0000 166.2986 T0307.try7-opt1-scwrl.pdb.gz 133 0.5627 1.5575 1.6182 2.9099 3.0227 3.5844 3.8449 2.2104 -6.7005 0.1824 0.0840 -0.1783 0.0935 0.0376 0.0208 -0.2318 -0.0723 -0.0723 0.0000 -0.6205 -0.5125 -0.0080 0.0000 0.0000 0.0000 0.0000 166.7952 T0307.try1-opt2.pdb.gz 133 0.5783 1.6104 1.6852 2.9164 3.0302 3.6000 3.7308 0.0363 -6.6251 0.2589 0.1457 -0.1128 0.1292 0.0226 0.0915 -0.1707 -0.0441 -0.0441 0.0000 -0.6708 -0.5272 -0.0255 -0.0126 0.0000 0.0000 0.0000 166.8177 T0307.try3-opt1-scwrl.pdb.gz 133 0.5810 1.6335 1.7266 2.9459 3.0471 3.5808 3.7775 0.8257 -6.7445 0.1848 0.0880 -0.1367 0.1914 0.0000 0.0104 0.1107 0.1052 0.1052 0.0000 -0.7275 -0.6083 -0.0118 0.0000 0.0000 0.0000 0.0000 166.9715 T0307.try4-opt2.pdb.gz 133 0.5862 1.6732 1.7257 2.8504 3.0257 3.5421 3.7965 2.0327 -6.6784 0.1770 0.0957 -0.0753 0.1335 0.0150 0.0233 0.0966 0.0047 0.0047 0.0000 -0.7501 -0.5790 -0.0085 0.0000 0.0000 0.0000 0.0000 167.4199 T0307.try2-opt2.pdb.gz 133 0.5583 1.5548 1.6285 2.9482 3.0712 3.6073 3.8482 0.8417 -6.3137 0.1795 0.1263 -0.1097 0.1446 0.0526 0.0495 -0.2621 -0.0575 -0.0575 0.0000 -0.7339 -0.5674 -0.0258 -0.0110 0.0000 0.0000 0.0000 168.0043 T0307.try1-opt2.repack-nonPC.pdb.gz 133 0.5786 1.6104 1.6852 2.9644 3.1082 3.5919 3.7314 0.1146 -6.3376 0.2589 0.1457 -0.1128 0.0883 0.0226 0.0915 -0.1707 -0.0441 -0.0441 0.0000 -0.6500 -0.5272 -0.0255 -0.0126 0.0000 0.0000 0.0000 169.8650 T0307.try4-opt2.repack-nonPC.pdb.gz 133 0.5845 1.6732 1.7257 2.9365 3.0543 3.5853 3.8077 2.0919 -6.3183 0.1770 0.0957 -0.0753 0.0966 0.0150 0.0233 0.0966 0.0047 0.0047 0.0000 -0.7229 -0.5790 -0.0085 0.0000 0.0000 0.0000 0.0000 171.2787 T0307.try2-opt2.repack-nonPC.pdb.gz 133 0.5576 1.5548 1.6285 3.0001 3.1134 3.6384 3.8622 0.8915 -5.9507 0.1795 0.1263 -0.1097 0.0924 0.0526 0.0495 -0.2621 -0.0575 -0.0575 0.0000 -0.6713 -0.5674 -0.0258 -0.0110 0.0000 0.0000 0.0000 171.3353 T0307.try4-opt1.pdb.gz 133 0.5953 1.6686 1.7151 2.9002 3.0542 3.5538 3.8199 2.1468 -6.5341 0.1936 0.0974 -0.0597 0.2210 0.0226 0.0238 0.2503 0.1106 0.1106 0.0000 -0.7071 -0.5567 -0.0073 0.0000 0.0000 0.0000 0.0000 173.2388 T0307.try2-opt2.gromacs0.pdb.gz 133 0.5672 1.5641 1.6327 2.9940 3.0781 3.6105 3.8443 0.8409 -5.4598 0.2568 0.2042 -0.1098 0.0291 0.0301 0.0270 0.1067 0.2422 0.2422 0.0000 -0.7151 -0.5503 -0.0223 -0.0090 0.0000 0.0000 0.0000 173.5834 T0307.try5-opt2.pdb.gz 133 0.5942 1.7500 1.7739 2.9055 3.0231 3.6211 3.8677 1.9135 -6.3443 0.2450 0.1327 -0.1626 0.1783 0.0677 0.0733 -0.0821 -0.0186 -0.0186 0.0000 -0.6582 -0.5104 -0.0237 -0.0146 0.0000 0.0000 0.0000 174.1639 T0307.try2-opt1.pdb.gz 133 0.5791 1.5674 1.6314 2.9935 3.0967 3.6316 3.8596 0.8960 -6.0828 0.1983 0.1273 -0.1075 0.1933 0.0376 0.0533 -0.0498 0.1150 0.1150 0.0000 -0.6671 -0.5287 -0.0222 -0.0102 0.0000 0.0000 0.0000 174.6103 T0307.try1-opt1-scwrl.pdb.gz 133 0.5836 1.6151 1.6829 2.9707 3.1122 3.6606 3.7619 0.2225 -6.4670 0.2903 0.1564 -0.1145 0.2316 0.0376 0.0860 -0.0200 0.1068 0.1068 0.0000 -0.6316 -0.4973 -0.0248 -0.0126 0.0000 0.0000 0.0000 175.0887 T0307.try4-opt1-scwrl.pdb.gz 133 0.5897 1.6686 1.7151 2.9128 3.0741 3.5887 3.8328 2.1901 -6.5350 0.1936 0.0974 -0.0597 0.2770 0.0226 0.0238 0.2503 0.1106 0.1106 0.0000 -0.6905 -0.5567 -0.0073 0.0000 0.0000 0.0000 0.0000 175.6145 T0307.try1-opt1.pdb.gz 133 0.5895 1.6151 1.6829 2.9871 3.1281 3.6535 3.7617 0.2292 -6.3655 0.2903 0.1564 -0.1145 0.2184 0.0376 0.0860 -0.0200 0.1068 0.1068 0.0000 -0.6378 -0.4973 -0.0248 -0.0126 0.0000 0.0000 0.0000 175.8615 T0307.try2-opt1-scwrl.pdb.gz 133 0.5828 1.5674 1.6314 3.0231 3.1308 3.6601 3.8764 0.8739 -6.2107 0.1983 0.1273 -0.1075 0.2282 0.0376 0.0533 -0.0498 0.1150 0.1150 0.0000 -0.6407 -0.5287 -0.0222 -0.0102 0.0000 0.0000 0.0000 176.4465 T0307.try5-opt2.repack-nonPC.pdb.gz 133 0.5877 1.7500 1.7739 2.9896 3.0601 3.6510 3.8808 1.9836 -5.9955 0.2450 0.1327 -0.1626 0.1245 0.0677 0.0733 -0.0821 -0.0186 -0.0186 0.0000 -0.6615 -0.5104 -0.0237 -0.0146 0.0000 0.0000 0.0000 177.3740 T0307.try4-opt2.gromacs0.pdb.gz 133 0.5822 1.6669 1.7414 2.8950 3.0636 3.5660 3.7957 2.0344 -5.5303 0.1717 0.2016 -0.0369 0.0508 0.0226 0.0184 0.6633 0.4784 0.4784 0.0000 -0.7216 -0.5582 -0.0087 0.0000 0.0000 0.0000 0.0000 177.6441 T0307.try1-opt2.gromacs0.pdb.gz 133 0.5854 1.6293 1.6938 2.9531 3.0849 3.6103 3.7336 0.0356 -5.2739 0.3963 0.2452 -0.1075 0.0595 0.0902 0.0689 0.2871 0.4045 0.4045 0.0000 -0.6624 -0.5119 -0.0168 -0.0119 0.0000 0.0000 0.0000 178.3638 T0307.try5-opt2.gromacs0.pdb.gz 133 0.5938 1.7553 1.7641 2.9282 3.0404 3.6220 3.8664 1.9133 -5.2406 0.1702 0.2202 -0.0971 0.0326 0.0301 0.0524 0.2828 0.3087 0.3087 0.0000 -0.6813 -0.4965 -0.0214 -0.0134 0.0000 0.0000 0.0000 179.4418 T0307.try5-opt1.pdb.gz 133 0.6006 1.7437 1.7824 2.9884 3.0557 3.6428 3.8726 1.9277 -6.1617 0.2558 0.1354 -0.1658 0.2999 0.0902 0.0743 0.0580 0.1225 0.1225 0.0000 -0.6324 -0.4853 -0.0246 -0.0144 0.0000 0.0000 0.0000 181.2457 T0307.try5-opt1-scwrl.pdb.gz 133 0.5994 1.7437 1.7824 3.0093 3.0683 3.6453 3.8679 1.9278 -6.2736 0.2558 0.1354 -0.1658 0.3470 0.0902 0.0743 0.0580 0.1225 0.1225 0.0000 -0.6036 -0.4853 -0.0246 -0.0144 0.0000 0.0000 0.0000 182.3343