# cost function cost = # ( 1 * CAContact(8) + 1 * CBContact(8) + 1 * contact(8) + 1 * contact_order + 1 * wet6.5(6.5, /log(length)) + 1 * dry5(5) + 1 * dry6.5(6.5) + 1 * dry8(8) + 1 * dry12(12) + 1 * near_backbone(9.65) + 1 * way_back(8.9) + 1 * CB_14(14) + 1 * alpha + 1 * alpha_prev + 1 * bystroff + 1 * phobic_fit + 1 * phobic_norm + 1 * phobic_radius + 1 * radius_fit + 1 * radius_norm + 1 * radius + 1 * sidechain + 1 * old_n_ca_c + 5 * n_ca_c + 1 * bad_peptide + 1 * soft_clashes + 1 * backbone_clashes + 1 * clashes + 1 * sidechain_clashes + 1 * break + 1 * hbond_count + 1 * hbond_dist + 1 * hbond_geom + 1 * hbond_geom_backbone + 1 * hbond_geom_beta + 1 * hbond_geom_beta_pair + 1 * maybe_metal + 1 * maybe_ssbond + 1 * knot + 1 * deep_knot + 1 * missing_atoms + 1 * is_align ) # evaluation function real_cost = # ( 50 * real_hbond + 50 * real_hbond_u + 50 * decoy_hbond + 50 * decoy_hbond_u + 10 * real_NO_hbond + 10 * real_NO_hbond_u + 10 * decoy_NO_hbond + 10 * decoy_NO_hbond_u + 10 * knot + 200 * clens + 0 * rmsd + 35 * log_rmsd + 0 * rmsd_ca + 30 * log_rmsd_ca + 1 * GDT + 1 * smooth_GDT + 0.2 * missing_atoms ) name length CAContact CBContact contact contact_order wet6.5 dry5 dry6.5 dry8 dry12 near_backbone way_back CB_14 alpha alpha_prev bystroff phobic_fit phobic_norm phobic_radius radius_fit radius_norm radius sidechain old_n_ca_c n_ca_c bad_peptide soft_clashes backbone_clashes clashes sidechain_clashes break hbond_count hbond_dist hbond_geom hbond_geom_backbone hbond_geom_beta hbond_geom_beta_pair maybe_metal maybe_ssbond knot deep_knot missing_atoms is_align cost real_hbond real_hbond_u decoy_hbond decoy_hbond_u real_NO_hbond real_NO_hbond_u decoy_NO_hbond decoy_NO_hbond_u knot clens rmsd log_rmsd rmsd_ca log_rmsd_ca GDT smooth_GDT missing_atoms real_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 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 10N 10N 10N 10N 10N 10N 10N 2hsjA 211 -9.4882 -9.9810 -9.8199 -0.7971 0.5552 3.0808 3.0622 3.2483 3.4720 1.5618 1.5932 1.3804 0.9854 0.9456 -0.1682 -0.5088 2.6390 15.7108 -0.8766 2.7963 16.6473 -4.2186 0.1414 0.8545 0.1606 -0.0006 0.0000 0.0095 0.0095 0.0000 -1.0664 -3.6476 -0.8803 -0.4895 -0.1034 -0.0765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20.1488 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 0.0000 0.0000 0.0000 -7.0000 0.0000 -7.0000 -100.0000 -100.0000 0.0000 -895.0000 T0297TS105_1-scwrl 211 -9.6967 -9.8578 -9.8009 -0.8115 0.5587 3.1900 3.1959 3.4027 3.5148 1.6600 1.6903 1.4081 1.1827 1.1890 -0.2252 -0.3188 2.6886 16.0059 -0.5998 2.8584 17.0169 -4.2520 0.4067 3.1497 0.2189 0.4082 0.0284 0.8815 0.5166 0.0029 -0.7062 -2.1178 -0.5086 -0.3410 -0.0899 -0.0729 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 39.3747 -0.5134 -0.4756 -0.8231 -0.7181 -0.7004 -0.6694 -0.9042 -0.8646 0.0000 0.4210 4.4525 1.4935 3.8096 1.3375 -69.6682 -65.5946 0.0000 -116.5678 T0297TS105_1 211 -9.6967 -9.9526 -9.6967 -0.7714 0.5509 3.2226 3.1470 3.3514 3.5222 1.6600 1.6903 1.4099 1.1827 1.1890 -0.2252 -0.3121 2.6902 16.0156 -0.5962 2.8591 17.0211 -0.7470 0.4067 3.1497 0.2189 0.0703 0.0284 0.4076 0.2322 0.0029 -0.7251 -2.2303 -0.5268 -0.3410 -0.0899 -0.0729 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 41.6439 -0.5184 -0.4622 -0.7924 -0.6797 -0.7004 -0.6694 -0.9042 -0.8646 0.0000 0.4210 4.5286 1.5104 3.8096 1.3375 -69.6682 -65.5946 0.0000 -112.1028 T0297TS010_2 211 -9.4502 -9.9052 -9.5924 -0.7658 0.5529 2.9953 3.0395 3.2706 3.5179 1.6064 1.6420 1.4131 0.6437 0.6425 -0.1809 -0.2491 2.7052 16.1052 -0.6241 2.8536 16.9883 -4.9545 0.4153 3.2780 0.0799 0.0501 0.0379 0.2085 0.0569 0.0130 -0.8057 -2.4298 -0.5983 -0.4368 -0.0993 -0.0804 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 36.0551 -0.5426 -0.5244 -0.8466 -0.6941 -0.7651 -0.7661 -0.8713 -0.8051 0.0000 0.4972 4.5692 1.5193 3.1670 1.1528 -69.9052 -65.0072 0.0000 -110.1724 T0297TS027_2-scwrl 211 -9.3175 -9.6967 -9.3649 -0.7586 0.5534 3.2126 3.2506 3.4368 3.6205 1.6108 1.6686 1.5104 1.2046 1.2239 -0.0855 0.3905 2.8427 16.9237 -0.0538 2.9536 17.5836 -3.4575 0.1804 2.7112 0.2696 0.2009 0.0095 0.4692 0.2654 0.0243 -0.8578 -2.6546 -0.6344 -0.4387 -0.0864 -0.0792 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 40.4760 -0.5259 -0.4978 -0.7063 -0.6188 -0.7396 -0.7258 -0.7852 -0.7258 0.0000 0.4208 4.4446 1.4917 3.4041 1.2250 -70.1422 -65.5284 0.0000 -109.7522 T0297TS027_1-scwrl 211 -9.2796 -9.6588 -9.3744 -0.7656 0.5599 3.2158 3.2542 3.4176 3.6232 1.5939 1.6498 1.5033 1.2065 1.2099 -0.0972 0.4037 2.8454 16.9396 -0.0508 2.9541 17.5865 -3.3449 0.1987 2.6603 0.2832 0.2018 0.0095 0.4976 0.2701 0.0349 -0.8531 -2.6479 -0.6387 -0.4395 -0.0870 -0.0764 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 40.4464 -0.5347 -0.5067 -0.7062 -0.6333 -0.7514 -0.7339 -0.7830 -0.7339 0.0000 0.4350 4.4524 1.4934 3.4308 1.2328 -69.5498 -64.8200 0.0000 -107.1901 T0297TS026_1-scwrl 211 -9.2891 -9.5924 -9.3270 -0.7778 0.5557 3.2231 3.2427 3.4288 3.6145 1.5947 1.6370 1.4969 1.2147 1.1993 -0.0992 0.4171 2.8481 16.9558 -0.0443 2.9551 17.5927 -3.3780 0.1648 2.5011 0.2735 0.2692 0.0000 0.5782 0.3365 0.0222 -0.8389 -2.6306 -0.6292 -0.4365 -0.0808 -0.0742 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 39.9279 -0.5373 -0.4978 -0.7006 -0.6328 -0.7592 -0.7258 -0.7751 -0.7438 0.0000 0.4371 4.5008 1.5043 3.4311 1.2329 -69.6682 -65.1110 0.0000 -106.1822 T0297TS027_3-scwrl 211 -9.2891 -9.5924 -9.3270 -0.7778 0.5557 3.2231 3.2427 3.4288 3.6145 1.5947 1.6370 1.4969 1.2147 1.1993 -0.0992 0.4171 2.8481 16.9558 -0.0443 2.9551 17.5927 -3.3780 0.1648 2.5011 0.2735 0.2692 0.0000 0.5782 0.3365 0.0222 -0.8389 -2.6306 -0.6292 -0.4365 -0.0808 -0.0742 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 39.9279 -0.5373 -0.4978 -0.7006 -0.6328 -0.7592 -0.7258 -0.7751 -0.7438 0.0000 0.4371 4.5008 1.5043 3.4311 1.2329 -69.6682 -65.1110 0.0000 -106.1822 T0297TS010_2-scwrl 211 -9.4502 -9.8957 -9.5924 -0.7517 0.5600 3.0620 3.0878 3.3137 3.5441 1.6064 1.6420 1.4098 0.6437 0.6425 -0.1809 -0.2547 2.7039 16.0974 -0.6681 2.8447 16.9354 -5.4152 0.4153 3.2780 0.0799 0.2706 0.0379 0.6256 0.3555 0.0130 -0.7725 -2.3686 -0.5859 -0.4368 -0.0993 -0.0804 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 36.7284 -0.5035 -0.4978 -0.8172 -0.6871 -0.7651 -0.7661 -0.8713 -0.8051 0.0000 0.4972 4.6154 1.5294 3.1670 1.1528 -69.9052 -65.0072 0.0000 -104.7148 T0297TS027_2 211 -9.3175 -9.7062 -9.4502 -0.7547 0.5575 3.1613 3.2511 3.4679 3.6697 1.6108 1.6686 1.5108 1.2046 1.2239 -0.0855 0.2951 2.8232 16.8077 -0.1589 2.9364 17.4816 -0.2504 0.1804 2.7112 0.2696 0.0099 0.0095 0.0521 0.0237 0.0243 -0.9384 -2.9433 -0.6886 -0.4387 -0.0864 -0.0792 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 41.8978 -0.5196 -0.4844 -0.6487 -0.5505 -0.7396 -0.7258 -0.7852 -0.7258 0.0000 0.4208 4.3686 1.4744 3.4041 1.2250 -70.1422 -65.5284 0.0000 -103.0815 T0297TS105_2-scwrl 211 -9.8009 -9.9716 -9.7251 -0.8218 0.5697 3.1916 3.1929 3.4108 3.5368 1.7169 1.7130 1.4166 1.2045 1.1962 -0.1774 -0.1480 2.7285 16.2439 -0.5557 2.8669 17.0675 -4.3573 0.4559 3.1177 0.2176 0.4836 0.0427 1.0095 0.6161 0.0170 -0.6967 -2.1653 -0.5122 -0.3561 -0.0818 -0.0640 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 40.0529 -0.4988 -0.4578 -0.8032 -0.7007 -0.7052 -0.6694 -0.8807 -0.8384 0.0000 0.4336 4.9676 1.6029 4.3343 1.4666 -69.1943 -65.8789 0.0000 -102.2128 T0297TS027_1 211 -9.2796 -9.6872 -9.4882 -0.7575 0.5603 3.1508 3.2457 3.4687 3.6720 1.5939 1.6498 1.5033 1.2065 1.2099 -0.0972 0.3001 2.8243 16.8138 -0.1630 2.9358 17.4776 -0.3232 0.1987 2.6603 0.2832 0.0208 0.0095 0.0758 0.0332 0.0349 -0.9431 -2.9446 -0.6932 -0.4395 -0.0870 -0.0764 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 41.5900 -0.5338 -0.4978 -0.6509 -0.5628 -0.7514 -0.7339 -0.7830 -0.7339 0.0000 0.4350 4.4009 1.4818 3.4308 1.2328 -69.5498 -64.8200 0.0000 -100.8141 T0297TS416_1-scwrl 211 -9.6777 -9.9147 -9.7820 -0.7508 0.5550 3.1533 3.1710 3.3760 3.5457 1.6709 1.6959 1.4418 1.0193 1.0047 -0.0253 0.1951 2.8026 16.6847 -0.1723 2.9342 17.4684 -3.4099 0.2111 2.1430 0.2222 0.5143 0.1374 1.0569 0.6114 0.0288 -0.7915 -2.6485 -0.5841 -0.4187 -0.1011 -0.0795 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 36.8593 -0.5701 -0.5333 -0.7929 -0.7186 -0.7927 -0.7581 -0.8415 -0.8246 0.0000 0.4868 5.1917 1.6471 3.8178 1.3397 -68.3649 -64.3095 0.0000 -100.4005 T0297TS026_1 211 -9.2891 -9.5640 -9.4218 -0.7582 0.5607 3.1737 3.2230 3.4447 3.6577 1.5947 1.6370 1.5013 1.2147 1.1993 -0.0992 0.3093 2.8262 16.8251 -0.1499 2.9379 17.4904 -0.1889 0.1648 2.5011 0.2735 0.0111 0.0000 0.0427 0.0190 0.0222 -0.9384 -2.9545 -0.7014 -0.4365 -0.0808 -0.0742 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 40.9771 -0.5456 -0.4978 -0.6272 -0.5657 -0.7592 -0.7258 -0.7751 -0.7438 0.0000 0.4371 4.3989 1.4814 3.4311 1.2329 -69.6682 -65.1110 0.0000 -100.3722 T0297TS027_3 211 -9.2891 -9.5640 -9.4218 -0.7582 0.5607 3.1737 3.2230 3.4447 3.6577 1.5947 1.6370 1.5013 1.2147 1.1993 -0.0992 0.3093 2.8262 16.8251 -0.1499 2.9379 17.4904 -0.1889 0.1648 2.5011 0.2735 0.0111 0.0000 0.0427 0.0190 0.0222 -0.9384 -2.9545 -0.7014 -0.4365 -0.0808 -0.0742 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 40.9771 -0.5456 -0.4978 -0.6272 -0.5657 -0.7592 -0.7258 -0.7751 -0.7438 0.0000 0.4371 4.3989 1.4814 3.4311 1.2329 -69.6682 -65.1110 0.0000 -100.3722 T0297TS105_2 211 -9.8009 -9.9621 -9.6872 -0.7937 0.5729 3.2056 3.2102 3.4098 3.5762 1.7169 1.7130 1.4164 1.2045 1.1962 -0.1774 -0.1976 2.7172 16.1767 -0.6167 2.8550 16.9970 -1.4648 0.4559 3.1177 0.2176 0.0973 0.0427 0.6066 0.3223 0.0170 -0.7346 -2.2819 -0.5435 -0.3561 -0.0818 -0.0640 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 41.5533 -0.5077 -0.4578 -0.7966 -0.6645 -0.7052 -0.6694 -0.8807 -0.8384 0.0000 0.4336 5.0428 1.6180 4.3343 1.4666 -69.1943 -65.8789 0.0000 -99.9984 T0297TS027_4-scwrl 211 -9.2417 -9.5450 -9.2701 -0.7697 0.5460 3.1447 3.2246 3.4482 3.6428 1.6476 1.6866 1.5264 1.2259 1.2116 -0.0665 0.4824 2.8613 17.0343 -0.0455 2.9549 17.5915 -3.3838 0.1636 2.2020 0.2610 0.2303 0.0190 0.5545 0.2938 0.0197 -0.7915 -2.5256 -0.6061 -0.4284 -0.0866 -0.0779 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 38.9421 -0.5162 -0.4756 -0.7069 -0.6407 -0.7457 -0.7097 -0.7767 -0.7652 0.0000 0.4712 4.5649 1.5184 3.4706 1.2443 -70.2607 -65.6271 0.0000 -98.1174 T0297TS026_2-scwrl 211 -9.1469 -9.4692 -9.1469 -0.7652 0.5505 3.1607 3.2273 3.4449 3.6261 1.6292 1.6665 1.5137 1.2193 1.2346 -0.0796 0.2757 2.8193 16.7840 -0.0470 2.9547 17.5902 -3.5036 0.1503 1.9723 0.2640 0.2021 0.0000 0.4645 0.2512 0.0105 -0.7915 -2.4806 -0.5954 -0.4275 -0.0865 -0.0778 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 37.2829 -0.5046 -0.4711 -0.7572 -0.6347 -0.7173 -0.6935 -0.8105 -0.7414 0.0000 0.4755 4.5238 1.5094 3.5359 1.2630 -70.1422 -65.5783 0.0000 -97.9238 T0297TS416_2-scwrl 211 -9.6967 -9.9147 -9.6777 -0.7356 0.5616 3.1280 3.1933 3.3961 3.5680 1.6666 1.7181 1.4605 1.0546 1.0480 -0.0700 0.2735 2.8188 16.7814 -0.0312 2.9572 17.6053 -3.3288 0.1667 1.1321 0.2642 0.4445 0.0047 0.8863 0.5782 0.0144 -0.8009 -2.6190 -0.6051 -0.4207 -0.1006 -0.0779 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 32.1713 -0.5716 -0.5244 -0.7896 -0.6982 -0.7927 -0.7581 -0.8567 -0.8246 0.0000 0.4764 5.2830 1.6645 3.9527 1.3744 -67.2986 -63.0303 0.0000 -97.0719 T0297TS416_2 211 -9.6967 -9.7915 -9.6872 -0.7558 0.5421 3.0841 3.1691 3.3617 3.5682 1.6666 1.7181 1.4602 1.0546 1.0480 -0.0700 0.2162 2.8070 16.7108 -0.1108 2.9443 17.5286 -0.6594 0.1667 1.1321 0.2642 0.0130 0.0047 0.0664 0.0332 0.0144 -0.9431 -3.1125 -0.7143 -0.4207 -0.1006 -0.0779 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 31.9620 -0.6075 -0.5556 -0.7703 -0.6281 -0.7927 -0.7581 -0.8567 -0.8246 0.0000 0.4764 5.1653 1.6420 3.9527 1.3744 -67.2986 -63.0303 0.0000 -96.7429 T0297TS416_1 211 -9.6777 -9.9526 -9.7536 -0.7516 0.5429 3.1229 3.1651 3.3310 3.5642 1.6709 1.6959 1.4379 1.0193 1.0047 -0.0253 0.1795 2.7993 16.6654 -0.2118 2.9277 17.4294 -1.5686 0.2111 2.1430 0.2222 0.2053 0.1374 0.5592 0.2275 0.0288 -0.8246 -2.7229 -0.6271 -0.4187 -0.1011 -0.0795 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 37.1473 -0.5470 -0.5156 -0.7676 -0.6667 -0.7927 -0.7581 -0.8415 -0.8246 0.0000 0.4868 5.1814 1.6451 3.8178 1.3397 -68.3649 -64.3095 0.0000 -94.5631 T0297TS027_4 211 -9.2417 -9.5355 -9.3555 -0.7465 0.5589 3.1517 3.1675 3.4653 3.6791 1.6476 1.6866 1.5267 1.2259 1.2116 -0.0665 0.4058 2.8458 16.9422 -0.1291 2.9413 17.5108 -0.6562 0.1636 2.2020 0.2610 0.0109 0.0190 0.0521 0.0095 0.0197 -0.9052 -2.9000 -0.6854 -0.4284 -0.0866 -0.0779 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 39.6979 -0.5245 -0.4844 -0.6444 -0.5707 -0.7457 -0.7097 -0.7767 -0.7652 0.0000 0.4712 4.4651 1.4963 3.4706 1.2443 -70.2607 -65.6271 0.0000 -93.1252 T0297TS556_1-scwrl 211 -9.9336 -10.3981 -9.9621 -0.8551 0.5923 3.2908 3.2815 3.4458 3.5748 1.7483 1.7439 1.4074 1.1832 1.1289 -0.1668 -0.4067 2.6665 15.8748 -0.7899 2.8181 16.7769 -4.5521 0.2835 2.3415 0.1991 0.3642 0.0095 0.7820 0.4502 0.0189 -0.7299 -2.1217 -0.5089 -0.3470 -0.0818 -0.0737 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 33.4210 -0.4882 -0.4667 -0.8649 -0.6818 -0.6907 -0.6532 -0.9365 -0.7788 0.0000 0.4505 6.0384 1.7981 5.3755 1.6818 -71.8009 -67.9376 0.0000 -91.9128 T0297TS027_5-scwrl 211 -9.1943 -9.4123 -9.1280 -0.7706 0.5545 3.1516 3.2320 3.4617 3.6553 1.6363 1.6866 1.5481 1.2229 1.2071 -0.0878 0.4948 2.8638 17.0491 0.0371 2.9681 17.6703 -3.4033 0.1948 2.4652 0.2685 0.1936 0.0000 0.4313 0.2370 0.0206 -0.7678 -2.4211 -0.5819 -0.4203 -0.0866 -0.0779 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 40.7591 -0.4873 -0.4533 -0.7315 -0.6296 -0.6668 -0.6694 -0.7718 -0.7345 0.0000 0.4779 4.6795 1.5432 3.5797 1.2753 -70.2607 -65.5392 0.0000 -91.4584 T0297TS024_2-scwrl 211 -9.6493 -10.0000 -9.7725 -0.7645 0.5353 3.2370 3.2158 3.3443 3.5291 1.6833 1.6717 1.4291 1.1688 1.1760 -0.0903 -0.2242 2.7111 16.1400 -0.5337 2.8710 17.0923 -2.6774 0.7886 6.2411 0.3281 0.4905 0.2938 1.2227 0.5403 0.0714 -0.6209 -1.8408 -0.4289 -0.2989 -0.0648 -0.0554 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 58.7243 -0.4600 -0.4178 -0.7892 -0.7176 -0.7120 -0.6371 -0.8918 -0.8681 0.0000 0.4614 5.0554 1.6205 4.3274 1.4650 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