# 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 + 0.2 * pred_alpha2k + 0.2 * pred_alpha04 + 0.2 * 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 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 0.0505 -0.5825 -0.4681 -0.0952 -0.0805 0.0000 0.0000 -1.6445 163.6967 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 0.0476 -0.6173 -0.4681 -0.0952 -0.0805 0.0000 0.0000 -1.6445 166.8244 T0319.try8-opt2.pdb.gz 135 0.5866 1.7124 1.7439 3.0527 3.1758 3.6697 3.8216 0.9369 -5.7403 0.3412 0.1652 -0.1673 0.2452 0.0296 0.1003 0.1467 0.1591 0.1619 0.2190 -0.5776 -0.4516 -0.1624 -0.1304 0.0000 0.0000 -1.6508 167.2731 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 0.0373 -0.5778 -0.4535 -0.0862 -0.0754 0.0000 0.0000 -1.5543 169.0625 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 0.2216 -0.5985 -0.4516 -0.1624 -0.1304 0.0000 0.0000 -1.6508 169.6696 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 0.0801 -0.5632 -0.4402 -0.0862 -0.0770 0.0000 0.0000 -1.6367 173.0934 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 0.5477 -0.6296 -0.4981 -0.1239 -0.0860 0.0000 -0.8263 0.0000 176.1794 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 0.5406 -0.6413 -0.4885 -0.1075 -0.0869 0.0000 -0.8369 0.0000 176.3609 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 0.2200 -0.6011 -0.4340 -0.1500 -0.1202 0.0000 0.0000 -1.6249 176.8892 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 0.3530 -0.5766 -0.4549 -0.1553 -0.1249 0.0000 -1.0342 0.0000 176.9679 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 0.0806 -0.5602 -0.4402 -0.0862 -0.0770 0.0000 -1.0472 0.0000 177.4437 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 0.3519 -0.5855 -0.4549 -0.1553 -0.1249 0.0000 -1.0434 0.0000 177.7200 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 0.5411 -0.6159 -0.4885 -0.1075 -0.0869 0.0000 -0.8369 0.0000 179.8435 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 0.5507 -0.6250 -0.4981 -0.1239 -0.0860 0.0000 -0.8263 0.0000 181.6169 T0319.try12-opt2.pdb.gz 135 0.6143 1.7448 1.7486 3.0064 3.0685 3.4612 3.6194 -0.3183 -4.7779 0.3288 0.1716 -0.0956 0.3213 0.0667 0.1521 0.6634 0.7194 0.7199 1.3563 -0.4427 -0.3151 -0.1442 -0.1431 0.0000 -0.7252 0.0000 182.4184 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 0.2937 -0.4852 -0.3818 -0.1151 -0.0809 0.0000 0.0000 0.0000 182.9253 T0319.try6-opt1.pdb.gz 135 0.5859 1.7809 1.8036 3.0325 3.1260 3.6657 3.8330 2.2268 -5.5774 0.3890 0.1599 -0.0108 0.3220 0.0148 0.0810 0.3437 0.3638 0.3644 0.5666 -0.6261 -0.4838 -0.1177 -0.0819 0.0000 0.0000 0.0000 183.2756 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 0.2937 -0.4800 -0.3818 -0.1151 -0.0809 0.0000 0.0000 0.0000 184.4660 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 0.5597 -0.6070 -0.4643 -0.1004 -0.0743 0.0000 0.0000 0.0000 184.8158 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 0.5708 -0.6561 -0.4796 -0.1031 -0.0826 0.0000 -0.7098 0.0000 185.4654 T0319.try12-opt2.repack-nonPC.pdb.gz 135 0.6191 1.7448 1.7486 3.0110 3.1194 3.5216 3.6659 -0.2511 -4.1721 0.3288 0.1716 -0.0956 0.2306 0.0667 0.1521 0.6634 0.7194 0.7199 1.3612 -0.3900 -0.3151 -0.1442 -0.1431 0.0000 -0.7252 0.0000 186.3754 T0319.try6-opt1-scwrl.pdb.gz 135 0.5837 1.7809 1.8036 3.1505 3.2013 3.6987 3.8383 2.2251 -5.7225 0.3890 0.1599 -0.0108 0.3301 0.0148 0.0810 0.3437 0.3638 0.3644 0.5636 -0.6381 -0.4838 -0.1177 -0.0819 0.0000 0.0000 0.0000 186.3848 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 0.5540 -0.6267 -0.4643 -0.1004 -0.0743 0.0000 -0.3986 0.0000 186.6255 T0319.try6-opt2.gromacs0.pdb.gz 135 0.5745 1.8143 1.8082 3.0078 3.1261 3.6545 3.8293 2.1290 -3.9908 0.5269 0.2844 0.0819 0.0473 0.0296 0.0964 0.8547 0.9003 0.9016 0.5597 -0.6170 -0.4822 -0.1173 -0.0884 0.0000 -0.9190 0.0000 187.4059 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 -0.1518 -0.4328 -0.2942 -0.0800 -0.0684 0.0000 -1.0438 -1.6343 187.5763 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 0.3494 -0.4498 -0.3666 -0.1119 -0.0789 0.0000 0.0000 0.0000 191.4636 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 -0.1460 -0.3875 -0.2942 -0.0800 -0.0684 0.0000 -1.0438 -1.6343 192.5358 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 0.3497 -0.4824 -0.3666 -0.1119 -0.0789 0.0000 0.0000 0.0000 193.6693 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 -0.1272 -0.4144 -0.2816 -0.0761 -0.0652 0.0000 -1.0467 -1.6073 195.5983 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 -0.1275 -0.3593 -0.2740 -0.0757 -0.0678 0.0000 -1.0438 -1.6296 195.9832 T0319.try12-opt2.gromacs0.pdb.gz 135 0.6156 1.7760 1.7652 3.0605 3.1104 3.4668 3.6208 -0.3104 -1.7645 0.3865 0.3209 0.0049 0.1002 0.0667 0.1261 1.6066 1.6733 1.6724 1.4000 -0.4301 -0.2958 -0.1428 -0.1394 0.0000 -0.6479 0.0000 197.8058 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 -0.1287 -0.3987 -0.2816 -0.0761 -0.0652 0.0000 -1.0467 -1.6073 197.8884 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 0.3003 -0.4779 -0.3501 -0.1097 -0.0734 0.0000 0.0000 0.0000 198.3218 T0319.try12-opt2.gromacs0.repack-nonPC.pdb.gz 135 0.6094 1.7760 1.7652 3.0332 3.1186 3.5238 3.6560 -0.2407 -1.7871 0.3865 0.3209 0.0049 0.0872 0.0667 0.1261 1.6066 1.6733 1.6724 1.4073 -0.3955 -0.2958 -0.1428 -0.1394 0.0000 -0.6479 0.0000 198.5154 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 -0.1230 -0.3616 -0.2740 -0.0757 -0.0678 0.0000 -1.0408 0.0000 200.3637 T0319.try12-opt1.pdb.gz 135 0.6270 1.7574 1.7813 3.1276 3.2165 3.6681 3.7154 0.1002 -4.5008 0.4592 0.1391 -0.0185 0.4446 0.1111 0.1228 0.9884 1.0148 1.0175 1.5429 -0.3738 -0.2895 -0.1283 -0.1192 0.0000 -0.2843 -0.3043 200.9710 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 1.7584 -0.4983 -0.3723 -0.1153 -0.0947 0.0000 -1.0149 0.0000 201.3048 T0319.try12-opt1-scwrl.pdb.gz 135 0.6331 1.7574 1.7813 3.1649 3.2126 3.6642 3.7172 0.0776 -4.5994 0.4592 0.1391 -0.0185 0.5089 0.1111 0.1228 0.9884 1.0148 1.0175 1.5444 -0.3755 -0.2895 -0.1283 -0.1192 0.0000 -0.2807 -0.3060 202.2511 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 1.7751 -0.4686 -0.3723 -0.1153 -0.0947 0.0000 -1.0149 0.0000 203.3610 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 1.7517 -0.4807 -0.3403 -0.1039 -0.0756 0.0000 -0.9576 0.0000 214.9517 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 1.8401 -0.4858 -0.3581 -0.1032 -0.0713 0.0000 -1.0284 0.0000 215.2780 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 1.7583 -0.4556 -0.3403 -0.1039 -0.0756 0.0000 -0.9576 0.0000 215.4559 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 3.9809 -0.5651 -0.4082 -0.0532 -0.0278 0.0000 0.0000 0.0000 221.0799 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