# cost function cost = # ( 0 * CAContact(8) + 0 * alpha + 0 * alpha_prev + 0 * backbone_clashes + 0 * bad_peptide + 0 * break + 0 * bystroff + 0 * cb14(14) + 0 * clashes + 0 * contact(8) + 0 * contact_order + 0 * dry12(12) + 0 * dry5(5) + 0 * dry6.5(6.5) + 0 * dry8(8) + 0 * hbond_dist + 0 * hbond_geom + 0 * hbond_geom_backbone + 0 * hbond_geom_beta + 0 * hbond_geom_beta_pair + 0 * is_align + 0 * knot + 0 * maybe_metal + 0 * maybe_ssbond + 0 * n_ca_c + 0 * near_backbone(9.65) + 0 * nn1000_constraint + 0 * nn700_constraint + 0 * nn75_constraint + 0 * nn75_constraint_9 + 0 * noncontacts + 0 * noncontacts_bonus + 0 * old_n_ca_c + 0 * phobic_fit + 0 * phobic_norm + 0 * phobic_radius + 0 * pred_CB8_sep9_back(8) + 0 * pred_bys_back + 0 * pred_n_notor2_back + 0 * pred_n_notor_back + 0 * pred_n_sep_back + 0 * pred_o_notor2_back + 0 * pred_o_notor_back + 0 * pred_pb_back + 0 * pred_str4_back + 0 * radius + 0 * radius_fit + 0 * radius_norm + 0 * soft_clashes + 0 * way_back(8.9) + 0 * wet6.5(6.5, /log(length)) + 0 * align_constraints_meta02 + 0 * align_bonus_constraints_meta02 + 0 * non_contacts_constraints_meta02 + 0 * non_contacts_bonus_constraints_meta02 + 0 * rejected_constraints_meta02 + 0 * rejected_bonus_constraints_meta02 + 0.000853992 * missing_atoms + 2.17017e-05 * sidechain + 1.48294 * deep_knot + 0.25592 * sheet_constraint + 6.07784 * rejected_bonus + 2.40196 * pred_o_sep_back + 1.51318 * sidechain_clashes + 1.0601 * align_constraint + 5.92238 * hbond_count + 3.36005 * rejected_constraint + 1.02884 * CBContact(8) + 0.222048 * ehl2_constraint + 9.23897 * pred_nb11_back(9.65) + 8.68011 * pred_cb14_back(14) + 8.92183 * pred_alpha_back + 49.8329 * align_bonus ) # evaluation function real_cost = # ) # cost function cost = # ) # 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 + 200 * clens + 0 * rmsd + 35 * log_rmsd + 0 * rmsd_ca + 30 * log_rmsd_ca + 1 * GDT + 1 * smooth_GDT + 0 * missing_atoms ) name length-copy CAContact alpha alpha_prev backbone_clashes bad_peptide break bystroff cb14 clashes contact contact_order dry12 dry5 dry6.5 dry8 hbond_dist hbond_geom hbond_geom_backbone hbond_geom_beta hbond_geom_beta_pair is_align knot maybe_metal maybe_ssbond n_ca_c near_backbone nn1000_constraint nn700_constraint nn75_constraint nn75_constraint_9 noncontacts noncontacts_bonus old_n_ca_c phobic_fit phobic_norm phobic_radius pred_CB8_sep9_back pred_bys_back pred_n_notor2_back pred_n_notor_back pred_n_sep_back pred_o_notor2_back pred_o_notor_back pred_pb_back pred_str4_back radius radius_fit radius_norm soft_clashes way_back wet6.5 align_constraints_meta02 align_bonus_constraints_meta02 non_contacts_constraints_meta02 non_contacts_bonus_constraints_meta02 rejected_constraints_meta02 rejected_bonus_constraints_meta02 missing_atoms-copy sidechain deep_knot sheet_constraint rejected_bonus pred_o_sep_back sidechain_clashes align_constraint hbond_count rejected_constraint CBContact ehl2_constraint pred_nb11_back pred_cb14_back pred_alpha_back align_bonus cost length real_hbond real_hbond_u decoy_hbond decoy_hbond_u real_NO_hbond real_NO_hbond_u decoy_NO_hbond decoy_NO_hbond_u clens rmsd log_rmsd rmsd_ca log_rmsd_ca GDT smooth_GDT missing_atoms real_cost sim_RMSD sim_TM sim_MaxSub sim_GDT_TS sim_GDT_HA 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 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 5N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N N N N N N RT0296TS013_1 413 -10.7011 1.0424 0.9813 0.3730 0.2604 0.2500 0.0062 1.5445 2.6764 -10.7551 -1.0944 3.6026 3.6077 3.5500 3.6440 -1.9500 -0.4445 -0.3440 -0.0667 -0.0425 1.0000 0.0000 0.0000 0.0000 1.0721 1.8363 -0.2364 -0.0621 -0.2826 -0.1185 -0.9584 -0.9666 0.1565 2.0359 3.1691 24.1945 -0.1569 -0.2980 -0.4391 -0.4171 0.2586 -0.5183 -0.4607 -0.7359 -0.2480 24.4587 1.5910 3.2037 1.4719 1.8589 0.5591 1.5273 -0.0725 0 0 2.2890 -0.0131 0.0000 -3.1714 0.0000 0.8890 -0.0256 0.3047 0.8629 1.6754 -0.6584 2.1844 -10.9663 -0.4761 -0.0541 0.0354 -1.1291 -0.0840 -18.5139 413 -0.437077 -0.40708 -0.540466 -0.505495 -0.651538 -0.553191 -0.644312 -0.607477 0.950733 23.8357 3.17119 23.688 3.16497 -11.9249 -11.6477 0 253.443 19.91 -0.135 -0.0437 -0.06925 -0.0441 RT0296TS013_2 413 -14.6517 0.9899 0.9746 2.0337 0.2709 0.2211 0.0188 3.5852 7.0629 -14.5348 -1.1821 5.7974 6.0922 6.2101 6.2848 -2.0305 -0.4774 -0.3423 -0.0654 -0.0366 1.0000 1.0000 0.0000 0.0000 1.1854 3.4875 -0.2083 -0.0589 -0.2511 -0.0785 -0.9438 -0.9630 0.1702 0.1473 2.7926 21.3203 0.2311 -0.2592 -0.3144 -0.2946 0.3267 -0.3895 -0.3384 -0.6808 -0.1461 22.0214 -0.4612 2.8844 4.3824 3.2743 0.7736 1.5984 -0.0523 0 0 2.1315 -0.0160 0.0000 -2.9888 1.0000 1.2070 -0.0261 0.3956 1.5573 1.8755 -0.7124 1.9953 -14.6337 -0.3803 -0.0602 0.0091 -1.1135 -0.0281 -17.5403 413 -0.431952 -0.383481 -0.547336 -0.451389 -0.634885 -0.514894 -0.600423 -0.570755 0.945571 22.8428 3.12863 22.3041 3.10477 -11.0775 -10.4577 0 256.307 19.682 -0.1351 -0.04205 -0.0663 -0.0401 RT0296TS013_3 413 -11.4517 1.0082 1.0157 0.9955 0.2740 0.3586 0.0778 1.6469 3.8697 -11.4337 -1.1837 3.9792 4.1194 4.1970 4.3063 -2.0012 -0.4686 -0.3585 -0.0850 -0.0438 1.0000 1.0000 0.0000 0.0000 1.1563 2.0002 -0.2481 -0.0747 -0.3216 -0.1649 -0.9521 -0.9628 0.1630 2.9438 3.3548 25.6122 -0.0252 -0.3036 -0.3074 -0.2683 0.2361 -0.4200 -0.3808 -0.8484 -0.2107 25.7241 2.6809 3.3694 2.3537 2.0350 0.5518 1.6310 -0.0548 0 0 2.3144 -0.0131 0.0000 -2.9022 1.0000 1.0369 -0.0210 0.2595 1.0697 1.7155 -0.6719 2.1708 -11.7573 -0.3341 -0.1041 0.0354 -1.1635 -0.0563 -17.0138 413 -0.425302 -0.389381 -0.547423 -0.471429 -0.615538 -0.523404 -0.608612 -0.559091 0.949764 24.8396 3.21244 24.7616 3.20929 -10.4722 -10.5125 0 262.939 19.6195 -0.12745 -0.0466 -0.0649 -0.04155 RT0296TS021_1 403 -9.9596 1.6599 1.6285 0.1348 0.5959 0.0000 -0.1093 1.4090 0.5933 -9.7798 -0.4194 3.5819 3.2984 3.3464 3.6271 -1.0413 -0.2286 -0.1283 -0.0260 -0.0194 0.0000 0.0000 0.0000 0.0000 4.5726 1.8192 -0.2107 -0.0459 -0.2593 -0.0994 -1.5689 -1.5782 0.6117 11.4400 5.6668 43.2637 0.1885 0.5940 0.6187 0.5296 0.5706 0.4533 0.4853 0.8246 0.6092 42.3696 13.6578 5.5497 0.0917 1.8776 0.5235 1.7059 -0.0442 0 0 2.3266 -0.0133 119.0000 -1.2070 0.0000 1.5091 -0.0140 0.6734 0.2045 2.1862 -0.4337 2.3973 -9.7258 0.6310 0.1635 0.1665 0.0082 -0.0327 1.6684 403 -0.0923624 -0.115044 -0.206931 -0.22807 -0.119731 -0.153191 -0.277683 -0.346154 0.969905 34.909 3.55275 34.8506 3.55107 -5.62954 -5.55931 119 372.582 21.076 -0.12535 -0.03085 -0.0529 -0.0298 RT0296TS022_1 406 -9.9910 1.4955 1.4609 0.1393 0.5312 0.0000 -0.0440 1.4500 1.0629 -9.9730 -0.5377 3.5305 3.2726 3.2927 3.4719 -1.2757 -0.2869 -0.1714 -0.0144 -0.0019 0.0000 1.0000 0.0000 0.0000 4.8010 1.8468 -0.1532 -0.0366 -0.1490 -0.0206 -1.4460 -1.4538 0.5506 7.4926 4.4432 33.9224 0.2225 0.1017 0.0521 0.0606 0.4435 -0.0221 0.0736 0.1455 0.1222 33.0679 8.1998 4.3313 0.4297 1.8683 0.5319 1.6650 -0.0592 0 0 2.1984 -0.0206 99.0000 -3.5795 0.0000 1.0238 -0.0295 0.3678 0.4157 1.6492 -0.4584 1.9654 -10.1663 -0.0745 0.1354 0.1523 -0.6081 -0.0615 -9.0743 406 -0.309686 -0.256637 -0.556487 -0.465241 -0.482196 -0.348936 -0.739712 -0.66129 0.95522 26.7826 3.28775 26.5342 3.27843 -10.7143 -10.3192 99 281.711 18.568 -0.15055 -0.04445 -0.0738 -0.04055 RT0296TS022_2 382 -9.3438 1.5136 1.5096 0.1978 1.1744 0.0000 -0.1386 1.3896 1.0876 -9.5236 -0.4431 3.3433 3.2011 3.1956 3.3927 -1.1124 -0.2432 -0.1647 -0.0329 -0.0185 0.0000 0.0000 0.0000 0.0000 4.6095 1.6526 -0.1768 -0.0498 -0.1848 -0.0512 -2.6160 -2.6253 0.5844 18.8004 8.9188 68.0917 0.1063 0.0945 0.1607 0.1660 0.5374 0.0178 0.1260 0.1102 0.2475 68.2115 24.1433 8.9345 0.4751 1.6589 0.4570 1.5552 -0.0686 0 0 2.2281 -0.0183 295.0000 -3.5563 0.0000 0.7108 -0.0338 0.4216 0.3551 1.5286 -0.4382 2.0311 -9.0697 0.3316 0.1156 0.2492 -0.4361 -0.1152 -8.0280 382 -0.244674 -0.241888 -0.629812 -0.44086 -0.37299 -0.32766 -0.771668 -0.574627 0.946112 59.3978 4.08426 59.5928 4.08753 -13.4988 -13.5206 295 329.447 18.2935 -0.1554 -0.0404 -0.07125 -0.03765 RT0296TS022_3 369 -8.8404 1.3439 1.3724 0.0921 1.4240 0.0000 -0.1808 1.3244 0.9236 -9.3933 -0.6078 3.2549 3.0730 3.2212 3.2876 -1.1148 -0.2478 -0.1542 -0.0201 -0.0068 0.0000 0.0000 0.0000 0.0000 3.8629 1.6486 -0.1398 -0.0366 -0.1660 -0.0665 -3.1773 -3.1890 0.5048 9.8809 5.1477 39.3009 0.1733 0.1018 0.2066 0.2009 0.5150 0.0286 0.1051 0.1535 0.2134 39.2539 11.9759 5.1416 0.4314 1.7238 0.4849 1.6777 -0.0409 0 0 2.1364 -0.0128 393.0000 -4.5200 0.0000 1.3124 -0.0133 0.4503 0.3551 1.9235 -0.4225 2.1454 -8.6382 0.4253 0.1789 0.2894 -0.4827 -0.0326 -1.6014 369 -0.238421 -0.227139 -0.519919 -0.447674 -0.377922 -0.310638 -0.651049 -0.613445 0.955279 21.3977 3.06328 21.1225 3.05034 -7.32446 -7.34358 393 283.924 19.3355 -0.1375 -0.0392 -0.066 -0.0375 RT0296TS022_4 406 -9.1416 1.6196 1.5917 0.0921 0.3992 0.0000 -0.1831 1.6628 0.7573 -8.9483 -0.4208 3.9102 3.5852 3.8098 3.8720 -0.9259 -0.2037 -0.1180 -0.0146 -0.0033 0.0000 0.0000 0.0000 0.0000 3.9791 1.8605 -0.1234 -0.0280 -0.1047 0.0186 -1.2212 -1.2282 0.5167 8.9875 4.8720 37.1958 0.5037 0.1472 0.2819 0.2791 0.5251 0.1251 0.1946 0.2291 0.3146 36.7068 10.4986 4.8080 0.3077 1.8640 0.5264 2.1914 -0.0273 0 0 2.4264 -0.0107 59.0000 -3.4917 0.0000 1.5395 -0.0107 0.4011 0.2719 2.7292 -0.3730 2.4750 -8.8090 0.2098 0.2832 0.7147 -0.3620 -0.0055 7.0520 406 -0.227191 -0.182891 -0.38118 -0.4 -0.33621 -0.246809 -0.540453 -0.563107 0.976236 33.4926 3.51132 33.5292 3.51242 -6.23487 -6.14846 59 334.704 20.6815 -0.12905 -0.0405 -0.0593 -0.0376 RT0296TS022_5 382 -9.0067 1.5228 1.5101 0.0809 1.0364 0.0000 -0.1685 1.4886 0.6202 -9.3258 -0.4697 3.4944 3.0918 3.2355 3.4233 -0.9834 -0.2230 -0.1223 -0.0238 -0.0095 0.0000 0.0000 0.0000 0.0000 4.3502 1.7201 -0.1580 -0.0389 -0.1797 -0.0391 -2.4281 -2.4375 0.5612 17.6929 8.3305 63.6002 0.1818 0.1969 0.2857 0.2727 0.5282 0.1046 0.2307 0.2036 0.3497 63.3616 22.5192 8.2993 0.2323 1.7352 0.4897 1.6154 -0.0535 0 0 2.2206 -0.0178 266.0000 -4.1285 0.0000 0.8612 -0.0265 0.4241 0.2854 1.6555 -0.3798 2.1412 -8.7191 0.2908 0.2303 0.3492 -0.3743 -0.0608 -1.6780 382 -0.171933 -0.168142 -0.343167 -0.35625 -0.2576 -0.221277 -0.506844 -0.525253 0.952664 49.4121 3.9002 49.2015 3.89592 -10.4116 -10.3354 266 356.086 18.86 -0.1473 -0.0373 -0.0635 -0.03375 RT0296TS074_1 283 -12.4135 0.3939 0.3972 2.2944 3.2453 0.0000 -0.3490 3.3183 8.1236 -14.4270 -2.2415 5.3092 5.8871 5.9412 5.7478 -2.1505 -0.4956 -0.3472 -0.0153 0.0000 0.0000 1.0000 0.0000 0.0000 2.5658 3.1102 -0.0848 -0.0240 -0.0988 0.0026 -5.7789 -5.8176 0.2497 11.5194 5.6946 43.4762 0.4451 -0.3134 -0.2219 -0.2134 0.3393 -0.2893 -0.3061 -0.6034 -0.1734 43.4906 14.2328 5.6965 5.2805 3.0659 0.5850 1.4228 -0.0186 0 0 1.6478 -0.0108 1048.0000 -5.9169 1.0000 1.7358 -0.0148 0.1810 1.6270 1.4949 -0.6809 1.6388 -12.5843 0.5628 0.0730 0.2950 -1.0369 -0.0199 -11.1419 283 -0.418064 -0.39233 -0.662182 -0.480144 -0.616032 -0.52766 -0.75613 -0.67027 0.958542 23.6967 3.16534 23.1123 3.14037 -11.0169 -10.6092 1048 251.743 17.1325 -0.1116 -0.04665 -0.06745 -0.04465 RT0296TS074_2 286 -11.0921 0.4545 0.4591 2.1169 3.1870 0.0000 -0.3336 2.8957 7.2404 -13.1910 -2.2230 4.6992 5.4995 5.6303 5.5372 -1.7680 -0.4245 -0.3125 -0.0112 0.0000 0.0000 1.0000 0.0000 0.0000 2.2824 2.9646 -0.0658 -0.0195 -0.0715 0.0168 -5.7182 -5.7530 0.2357 11.4459 5.6689 43.2795 0.3986 -0.3101 -0.2609 -0.2205 0.2613 -0.3234 -0.3075 -0.6272 -0.1873 43.4471 14.2108 5.6908 4.8279 2.7177 0.5926 1.5188 -0.0157 0 0 1.6883 -0.0087 1023.0000 -6.0338 1.0000 1.5432 -0.0173 0.2766 1.6315 1.5358 -0.5798 1.6274 -11.4652 0.4982 0.0014 0.2878 -1.0054 -0.0161 -9.5033 286 -0.426937 -0.39823 -0.732276 -0.55102 -0.618609 -0.531915 -0.790109 -0.702247 0.963649 22.0237 3.09212 21.7118 3.07786 -10.2906 -10.1273 1023 241.02 16.3815 -0.1121 -0.0437 -0.0646 -0.04235 RT0296TS074_3 286 -11.1551 0.4065 0.4309 2.0360 3.1893 0.0000 -0.3459 2.7411 7.1775 -13.1730 -2.2853 4.6688 5.5635 5.5244 5.2941 -1.9433 -0.4453 -0.3179 -0.0101 0.0000 0.0000 1.0000 0.0000 0.0000 2.5901 2.7910 -0.0788 -0.0204 -0.0851 0.0042 -5.7172 -5.7523 0.2666 11.4630 5.6748 43.3251 0.3806 -0.2630 -0.1721 -0.1707 0.2403 -0.2847 -0.2900 -0.5665 -0.1457 43.5246 14.2500 5.7010 4.7170 2.5942 0.5441 1.4037 -0.0261 0 0 1.7067 -0.0069 1023.0000 -5.9036 1.0000 1.3879 -0.0125 0.2790 1.4787 1.3670 -0.6000 1.6446 -11.3978 0.4525 0.0723 0.2042 -0.9512 -0.0326 -10.3326 286 -0.409236 -0.389381 -0.651186 -0.54321 -0.610397 -0.523404 -0.751965 -0.710983 0.964899 21.4491 3.06568 20.9924 3.04416 -10.2906 -10.1584 1023 245.536 16.2455 -0.1129 -0.04755 -0.0681 -0.04425 RT0296TS074_4 286 -12.7775 0.4180 0.4620 2.6135 3.1764 0.0000 -0.3442 3.4023 9.3169 -14.6876 -2.2912 5.6911 6.4775 6.6354 6.4861 -2.0687 -0.4834 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