# 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 + 100 * hbond_geom_beta + 200 * 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 T0319.try11-opt2.pdb.gz 135 0.6014 1.8306 1.8076 3.1535 3.1418 3.5627 3.7895 1.6791 -5.4361 0.4047 0.2566 -0.0784 0.3255 0.1407 0.1705 0.4049 0.3889 0.4128 1.2886 -0.4983 -0.3723 -0.1153 -0.0947 0.0000 -1.0149 0.0000 189.9912 T0319.try10-opt2.pdb.gz 135 0.5273 1.6781 1.7061 3.1481 3.3913 3.8595 4.1011 3.4156 -5.6318 0.2798 0.1541 -0.2187 0.2528 0.0741 0.0601 0.3659 0.2951 0.3060 0.7570 -0.4328 -0.2942 -0.0800 -0.0684 0.0000 -1.0438 -1.6343 191.3491 T0319.try11-opt2.repack-nonPC.pdb.gz 135 0.6020 1.8306 1.8076 3.1656 3.2046 3.5857 3.8056 1.6776 -5.1339 0.4047 0.2566 -0.0784 0.2437 0.1407 0.1705 0.4049 0.3889 0.4128 1.3111 -0.4686 -0.3723 -0.1153 -0.0947 0.0000 -1.0149 0.0000 192.2182 T0319.try10-opt2.repack-nonPC.pdb.gz 135 0.5181 1.6781 1.7061 3.2005 3.4755 3.9114 4.1231 3.4000 -5.2827 0.2798 0.1541 -0.2187 0.2398 0.0741 0.0601 0.3659 0.2951 0.3060 0.7684 -0.3875 -0.2942 -0.0800 -0.0684 0.0000 -1.0438 -1.6343 196.4231 T0319.try10-opt1.pdb.gz 135 0.5320 1.7190 1.7235 3.1835 3.4491 3.9082 4.1297 3.5854 -5.2703 0.3010 0.1529 -0.1899 0.3738 0.0815 0.0476 0.6942 0.6227 0.6353 0.8845 -0.3593 -0.2740 -0.0757 -0.0678 0.0000 -1.0438 -1.6296 203.4714 T0319.try10-opt2.gromacs0.pdb.gz 135 0.5351 1.6839 1.7232 3.1789 3.4280 3.8792 4.1061 3.4177 -4.0250 0.2578 0.2328 -0.1067 0.0706 0.0593 0.0447 1.0643 1.0394 1.0291 0.8331 -0.4144 -0.2816 -0.0761 -0.0652 0.0000 -1.0467 -1.6073 204.6844 T0319.try10-opt2.gromacs0.repack-nonPC.pdb.gz 135 0.5265 1.6839 1.7232 3.1960 3.4810 3.9051 4.1190 3.4836 -3.9357 0.2578 0.2328 -0.1067 0.0710 0.0593 0.0447 1.0643 1.0394 1.0291 0.8331 -0.3987 -0.2816 -0.0761 -0.0652 0.0000 -1.0467 -1.6073 206.9900 T0319.try10-opt1-scwrl.pdb.gz 135 0.5218 1.7190 1.7235 3.2360 3.4949 3.9141 4.1334 3.5836 -5.5759 0.3010 0.1529 -0.1899 0.5033 0.0815 0.0476 0.6942 0.6227 0.6353 0.8944 -0.3616 -0.2740 -0.0757 -0.0678 0.0000 -1.0408 0.0000 207.9553 T0319.try1-opt2.pdb.gz 135 0.6108 1.7382 1.7700 2.9942 3.1092 3.5431 3.7215 -0.1239 -5.6361 0.3742 0.1078 -0.2013 0.2100 0.0444 0.0356 0.1777 0.1742 0.1817 3.8380 -0.5825 -0.4681 -0.0952 -0.0805 0.0000 0.0000 -1.6445 208.9105 T0319.try11-opt1.pdb.gz 135 0.6192 1.8353 1.8332 3.2576 3.2727 3.6507 3.8297 1.6640 -5.2381 0.3396 0.2631 -0.0411 0.4328 0.1407 0.1804 1.0152 1.0138 1.0288 1.4182 -0.4858 -0.3581 -0.1032 -0.0713 0.0000 -1.0284 0.0000 211.3666 T0319.try1-opt2.repack-nonPC.pdb.gz 135 0.6224 1.7382 1.7700 3.0736 3.1753 3.5577 3.7403 -0.0967 -5.3102 0.3742 0.1078 -0.2013 0.1423 0.0444 0.0356 0.1777 0.1742 0.1817 3.8349 -0.6173 -0.4681 -0.0952 -0.0805 0.0000 0.0000 -1.6445 212.0197 T0319.try11-opt2.gromacs0.pdb.gz 135 0.5997 1.8089 1.8238 3.2004 3.1664 3.5945 3.7972 1.6857 -2.6648 0.3796 0.3414 0.0322 0.0703 0.0519 0.1409 1.6375 1.6784 1.6911 1.3073 -0.4807 -0.3403 -0.1039 -0.0756 0.0000 -0.9576 0.0000 213.3005 T0319.try11-opt2.gromacs0.repack-nonPC.pdb.gz 135 0.5983 1.8089 1.8238 3.1920 3.1949 3.6117 3.8052 1.6672 -2.7234 0.3796 0.3414 0.0322 0.0665 0.0519 0.1409 1.6375 1.6784 1.6911 1.3200 -0.4556 -0.3403 -0.1039 -0.0756 0.0000 -0.9576 0.0000 213.9292 T0319.try1-opt2.gromacs0.pdb.gz 135 0.6173 1.7436 1.7862 3.0363 3.1461 3.5544 3.7245 -0.1213 -4.6384 0.2206 0.2214 -0.1350 0.0584 0.0222 0.0265 0.7580 0.7829 0.7770 3.8194 -0.5778 -0.4535 -0.0862 -0.0754 0.0000 0.0000 -1.5543 218.2985 T0319.try4-opt2.pdb.gz 135 0.5941 1.7568 1.8246 2.9853 3.1402 3.6934 3.8844 1.6542 -6.0554 0.3095 0.1654 -0.1407 0.2262 0.0815 0.0804 0.1244 0.1062 0.1183 4.0569 -0.6413 -0.4885 -0.1075 -0.0869 0.0000 -0.8369 0.0000 218.3695 T0319.try11-opt1-scwrl.pdb.gz 135 0.6094 1.8353 1.8332 3.3001 3.3916 3.6822 3.8230 1.6419 -5.4665 0.3396 0.2631 -0.0411 0.6671 0.1407 0.1804 1.0152 1.0138 1.0288 1.4189 -0.4791 -0.3581 -0.1032 -0.0713 0.0000 0.0000 0.0000 218.7321 T0319.try4-opt2.repack-nonPC.pdb.gz 135 0.6103 1.7568 1.8246 3.0041 3.2070 3.7340 3.9084 1.6355 -5.7870 0.3095 0.1654 -0.1407 0.1991 0.0815 0.0804 0.1244 0.1062 0.1183 4.0579 -0.6159 -0.4885 -0.1075 -0.0869 0.0000 -0.8369 0.0000 221.8623 T0319.try1-opt1.pdb.gz 135 0.6298 1.7481 1.7762 3.0534 3.1879 3.6222 3.7713 0.0507 -5.2053 0.3588 0.0820 -0.1696 0.3172 0.0444 0.0146 0.5509 0.5723 0.5683 4.1662 -0.5632 -0.4402 -0.0862 -0.0770 0.0000 0.0000 -1.6367 225.8178 T0319.try1-opt1-scwrl.pdb.gz 135 0.6191 1.7481 1.7762 3.1097 3.2843 3.6389 3.7696 0.0274 -5.7839 0.3588 0.0820 -0.1696 0.4823 0.0444 0.0146 0.5509 0.5723 0.5683 4.1678 -0.5602 -0.4402 -0.0862 -0.0770 0.0000 -1.0472 0.0000 230.1878 T0319.try4-opt2.gromacs0.pdb.gz 135 0.5953 1.7747 1.8331 3.0103 3.1667 3.7015 3.8854 1.6608 -4.3746 0.5147 0.2444 0.0127 0.0556 0.0222 0.0615 0.7121 0.7174 0.7253 4.0484 -0.6561 -0.4796 -0.1031 -0.0826 0.0000 -0.7098 0.0000 230.9536 T0319.try4-opt1.pdb.gz 135 0.6046 1.7584 1.8305 3.0521 3.1836 3.7520 3.9489 1.8428 -5.9948 0.3259 0.1592 -0.0690 0.3138 0.0593 0.0750 0.2035 0.2013 0.2072 4.2655 -0.6070 -0.4643 -0.1004 -0.0743 0.0000 0.0000 0.0000 231.8539 T0319.try4-opt1-scwrl.pdb.gz 135 0.6099 1.7584 1.8305 3.0385 3.2169 3.7747 3.9570 1.8506 -5.8633 0.3259 0.1592 -0.0690 0.3421 0.0593 0.0750 0.2035 0.2013 0.2072 4.2585 -0.6267 -0.4643 -0.1004 -0.0743 0.0000 -0.3986 0.0000 233.6143 T0319.try9-opt2.pdb.gz 135 0.5837 1.7040 1.7320 3.0970 3.2116 3.6812 3.8139 0.4451 -5.5051 0.4396 0.1983 -0.1018 0.2865 0.0519 0.1235 0.1990 0.2273 0.1987 11.7525 -0.4852 -0.3818 -0.1151 -0.0809 0.0000 0.0000 0.0000 343.5532 T0319.try9-opt2.repack-nonPC.pdb.gz 135 0.5761 1.7040 1.7320 3.1654 3.2064 3.7005 3.8287 0.4224 -5.1481 0.4396 0.1983 -0.1018 0.2167 0.0519 0.1235 0.1990 0.2273 0.1987 11.7522 -0.4800 -0.3818 -0.1151 -0.0809 0.0000 0.0000 0.0000 345.0889 T0319.try9-opt1.pdb.gz 135 0.5845 1.7053 1.7269 3.1604 3.2814 3.7225 3.8416 0.4966 -5.0417 0.4352 0.1906 -0.0259 0.3718 0.0667 0.1133 0.6405 0.6575 0.6229 11.7838 -0.4498 -0.3666 -0.1119 -0.0789 0.0000 0.0000 0.0000 354.7031 T0319.try9-opt1-scwrl.pdb.gz 135 0.5816 1.7053 1.7269 3.1913 3.3555 3.7240 3.8381 0.4744 -5.1663 0.4352 0.1906 -0.0259 0.4281 0.0667 0.1133 0.6405 0.6575 0.6229 11.7845 -0.4824 -0.3666 -0.1119 -0.0789 0.0000 0.0000 0.0000 356.9167 T0319.try9-opt2.gromacs0.pdb.gz 135 0.5850 1.7151 1.7280 3.1710 3.2348 3.6888 3.8228 0.4476 -2.3823 0.3914 0.2788 0.0985 0.0716 0.0222 0.0972 1.3606 1.2983 1.2585 11.8016 -0.4779 -0.3501 -0.1097 -0.0734 0.0000 0.0000 0.0000 366.5658 T0319.try7-opt2.pdb.gz 135 0.5992 1.7942 1.7987 3.0020 3.2223 3.7880 3.9647 2.2555 -6.0611 0.3483 0.1079 -0.1208 0.1375 0.0444 0.0188 0.5913 0.5595 0.5665 12.6576 -0.5651 -0.4082 -0.0532 -0.0278 0.0000 0.0000 0.0000 368.7847 T0319.try7-opt2.repack-nonPC.pdb.gz 135 0.6065 1.7942 1.7987 3.1204 3.2943 3.8407 3.9823 2.2556 -5.6757 0.3483 0.1079 -0.1208 0.0704 0.0444 0.0188 0.5913 0.5595 0.5665 12.6717 -0.5390 -0.4082 -0.0532 -0.0278 0.0000 0.0000 0.0000 373.9128 T0319.try7-opt1.pdb.gz 135 0.6053 1.7960 1.8023 3.0946 3.2829 3.8428 3.9999 2.4624 -5.8163 0.4007 0.1017 -0.1263 0.1745 0.0519 0.0162 0.7192 0.6954 0.6831 12.6875 -0.5186 -0.4000 -0.0507 -0.0276 0.0000 0.0000 0.0000 376.7419 T0319.try7-opt2.gromacs0.pdb.gz 135 0.6068 1.7825 1.8160 3.0528 3.2435 3.7973 3.9672 2.2569 -4.9006 0.1738 0.2125 -0.0777 0.0253 0.0370 0.0276 1.0617 1.0554 1.0341 12.6814 -0.5678 -0.3891 -0.0448 -0.0268 0.0000 0.0000 0.0000 379.0878 T0319.try7-opt1-scwrl.pdb.gz 135 0.5980 1.7960 1.8023 3.1575 3.3136 3.8458 4.0151 2.4104 -5.9932 0.4007 0.1017 -0.1263 0.3025 0.0519 0.0162 0.7192 0.6954 0.6831 12.6876 -0.5290 -0.4000 -0.0507 -0.0276 0.0000 0.0000 0.0000 379.8331 T0319.try3-opt2.pdb.gz 135 0.5715 1.7684 1.6874 3.1097 3.1897 3.5005 3.6839 1.3011 -5.0704 0.3791 0.1457 -0.0412 0.3263 0.0148 0.0756 0.4039 0.3108 0.3166 20.6964 -0.5024 -0.4147 -0.2049 -0.1921 0.0000 -0.7150 0.0000 444.5398 T0319.try3-opt2.repack-nonPC.pdb.gz 135 0.5876 1.7684 1.6874 3.1516 3.2274 3.5681 3.7233 1.3803 -4.7662 0.3791 0.1457 -0.0412 0.2453 0.0148 0.0756 0.4039 0.3108 0.3166 20.7229 -0.5082 -0.4147 -0.2049 -0.1921 0.0000 -0.7150 0.0000 447.8022 T0319.try3-opt1.pdb.gz 135 0.5787 1.7720 1.6930 3.1944 3.2560 3.5431 3.7038 1.3790 -4.7901 0.4249 0.1386 -0.0515 0.3823 0.0222 0.0733 0.8269 0.7013 0.7143 20.7142 -0.4661 -0.3912 -0.2017 -0.1824 0.0000 0.0000 0.0000 456.4245 T0319.try6-opt2.pdb.gz 135 0.5751 1.7867 1.7993 2.9778 3.0986 3.6487 3.8321 2.1236 -5.6897 0.4047 0.1566 -0.0271 0.1775 0.0148 0.0797 0.2224 0.2212 0.2244 19.9578 -0.6296 -0.4981 -0.1239 -0.0860 0.0000 -0.8263 0.0000 456.4807 T0319.try3-opt1-scwrl.pdb.gz 135 0.5840 1.7720 1.6930 3.2060 3.2583 3.5468 3.7203 1.3958 -5.0446 0.4249 0.1386 -0.0515 0.4756 0.0222 0.0733 0.8269 0.7013 0.7143 20.7065 -0.4685 -0.3912 -0.2017 -0.1824 0.0000 0.0000 0.0000 457.3645 T0319.try5-opt2.pdb.gz 135 0.5818 1.7894 1.7335 3.2161 3.2090 3.5657 3.7839 2.1092 -4.9903 0.4284 0.1415 -0.0399 0.2638 0.0444 0.0728 0.4183 0.3278 0.3364 21.1343 -0.5553 -0.4352 -0.2043 -0.1790 0.0000 0.0000 0.0000 458.6151 T0319.try3-opt2.gromacs0.pdb.gz 135 0.5819 1.7792 1.7410 3.1314 3.2152 3.5149 3.6874 1.3084 -3.2167 0.2783 0.2620 -0.0145 0.0699 0.0370 0.0497 1.8293 1.8139 1.8172 20.7319 -0.5119 -0.3980 -0.1992 -0.1840 0.0000 -0.5655 0.0000 461.5481 T0319.try6-opt2.repack-nonPC.pdb.gz 135 0.5919 1.7867 1.7993 3.0443 3.1423 3.6714 3.8365 2.1193 -4.9434 0.4047 0.1566 -0.0271 0.1362 0.0148 0.0797 0.2224 0.2212 0.2244 19.9613 -0.6250 -0.4981 -0.1239 -0.0860 0.0000 -0.8263 0.0000 461.9412 T0319.try5-opt2.repack-nonPC.pdb.gz 135 0.5919 1.7894 1.7335 3.2661 3.2639 3.5911 3.8047 2.1308 -4.3711 0.4284 0.1415 -0.0399 0.1925 0.0444 0.0728 0.4183 0.3278 0.3364 21.1601 -0.5360 -0.4352 -0.2043 -0.1790 0.0000 0.0000 0.0000 463.2976 T0319.try5-opt1.pdb.gz 135 0.5824 1.7904 1.7482 3.3209 3.2666 3.6090 3.7938 2.1807 -4.6703 0.4713 0.1448 -0.0177 0.3088 0.0444 0.0724 0.5783 0.4845 0.4929 21.1482 -0.5021 -0.4193 -0.1965 -0.1749 0.0000 0.0000 0.0000 468.2826 T0319.try5-opt1-scwrl.pdb.gz 135 0.5851 1.7904 1.7482 3.2889 3.2618 3.6002 3.8061 2.1351 -4.8615 0.4713 0.1448 -0.0177 0.3972 0.0444 0.0724 0.5783 0.4845 0.4929 21.1494 -0.4996 -0.4193 -0.1965 -0.1749 0.0000 0.0000 0.0000 468.4281 T0319.try6-opt2.gromacs0.pdb.gz 135 0.5745 1.8143 1.8082 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0.1467 0.1591 0.1619 23.3142 -0.5776 -0.4516 -0.1624 -0.1304 0.0000 0.0000 -1.6508 494.4706 T0319.try8-opt2.repack-nonPC.pdb.gz 135 0.5751 1.7124 1.7439 3.1132 3.2387 3.6731 3.8296 0.9381 -5.3111 0.3412 0.1652 -0.1673 0.1574 0.0296 0.1003 0.1467 0.1591 0.1619 23.3142 -0.5985 -0.4516 -0.1624 -0.1304 0.0000 0.0000 -1.6508 496.8425 T0319.try8-opt2.gromacs0.pdb.gz 135 0.5843 1.7245 1.7533 3.0781 3.1940 3.6821 3.8243 0.9385 -3.6663 0.3479 0.2563 -0.1360 0.0547 0.0370 0.0717 1.1171 1.1834 1.1736 23.2634 -0.6011 -0.4340 -0.1500 -0.1202 0.0000 0.0000 -1.6249 510.3773 T0319.try8-opt1.pdb.gz 135 0.5839 1.7518 1.7600 3.1257 3.1903 3.7649 3.9411 1.5838 -5.8657 0.3140 0.1522 -0.1753 0.3608 0.0444 0.0959 0.4485 0.5325 0.5339 24.0556 -0.5766 -0.4549 -0.1553 -0.1249 0.0000 -1.0342 0.0000 516.7420 T0319.try8-opt1-scwrl.pdb.gz 135 0.5807 1.7518 1.7600 3.1305 3.2148 3.7704 3.9418 1.5848 -5.8108 0.3140 0.1522 -0.1753 0.3576 0.0444 0.0959 0.4485 0.5325 0.5339 24.0564 -0.5855 -0.4549 -0.1553 -0.1249 0.0000 -1.0434 0.0000 517.5162 T0319.try2-opt2.pdb.gz 135 0.5808 1.7736 1.7999 3.1144 3.1384 3.5610 3.7780 1.4588 -5.1399 0.5839 0.1434 0.0554 0.3461 0.0593 0.1136 0.4953 0.5846 0.5838 31.8096 -0.5604 -0.4372 -0.1818 -0.1451 0.0000 0.0000 0.0000 629.0297 T0319.try2-opt2.repack-nonPC.pdb.gz 135 0.5898 1.7736 1.7999 3.1751 3.2096 3.6103 3.7898 1.4082 -4.9552 0.5839 0.1434 0.0554 0.3091 0.0593 0.1136 0.4953 0.5846 0.5838 31.7957 -0.5762 -0.4372 -0.1818 -0.1451 0.0000 0.0000 0.0000 632.0945 T0319.try2-opt1.pdb.gz 135 0.5857 1.7673 1.7932 3.1574 3.1805 3.5883 3.7963 1.5025 -4.1719 0.4838 0.1437 0.2162 0.4212 0.0667 0.1213 0.8570 0.9159 0.9107 32.5339 -0.5236 -0.4183 -0.1767 -0.1428 0.0000 0.0000 0.0000 652.4151 T0319.try2-opt2.gromacs0.pdb.gz 135 0.5833 1.7966 1.7935 3.1876 3.1651 3.5604 3.7761 1.4641 -2.3605 0.8924 0.3134 0.2678 0.0696 0.0815 0.1168 1.8086 1.9542 1.9231 31.8439 -0.5361 -0.4064 -0.1704 -0.1324 0.0000 0.0000 0.0000 656.3219 T0319.try2-opt1-scwrl.pdb.gz 135 0.6102 1.7673 1.7932 3.2497 3.2358 3.6530 3.8023 1.5022 -4.6652 0.4838 0.1437 0.2162 0.6129 0.0667 0.1213 0.8570 0.9159 0.9107 32.5278 -0.5340 -0.4183 -0.1767 -0.1428 0.0000 0.0000 0.0000 657.4954