# 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 RT0329TS490_1 239 -9.7992 1.2404 1.2219 0.2259 0.2235 0.0482 -0.0936 1.3940 1.3264 -9.9247 -0.9982 3.5430 3.5066 3.2234 3.4449 -2.1534 -0.4827 -0.3277 -0.0941 -0.0640 1.0000 0.0000 0.0000 0.0000 3.9188 1.6832 -0.5646 -0.2439 -0.7020 -0.5494 -0.9815 -0.9816 0.3709 0.3108 2.8265 17.5405 -0.4981 -0.3634 -0.4532 -0.4053 0.5096 -0.5079 -0.4647 -0.8368 0.1429 18.2536 -0.1289 2.9414 0.5330 1.7727 0.5741 -0.5471 -0.6395 0 0 0.6367 -0.2419 0.0000 -0.3673 0.0000 -0.3952 -0.1442 0.3627 0.3264 -0.4662 -0.7322 0.9232 -10.1674 -0.3776 -0.3837 -0.5816 -1.1513 -0.5999 -60.6437 239 -0.421372 -0.438298 -0.690074 -0.595376 -0.604273 -0.633094 -0.807991 -0.745763 0.466333 4.39785 1.48112 3.69283 1.30639 -69.2469 -65.1095 0 -85.2262 2.286 -0.2187 -0.1881 -0.1935 -0.1471 RT0329TS677_1 239 -9.7992 1.2404 1.2219 0.2259 0.2235 0.0482 -0.0936 1.3940 1.3264 -9.9247 -0.9982 3.5430 3.5066 3.2234 3.4449 -2.1534 -0.4827 -0.3277 -0.0941 -0.0640 1.0000 0.0000 0.0000 0.0000 3.9188 1.6832 -0.5646 -0.2439 -0.7020 -0.5494 -0.9815 -0.9816 0.3709 0.3108 2.8265 17.5405 -0.4981 -0.3634 -0.4532 -0.4053 0.5096 -0.5079 -0.4647 -0.8368 0.1429 18.2536 -0.1289 2.9414 0.5330 1.7727 0.5741 -0.5471 -0.6395 0 0 0.6367 -0.2419 0.0000 -0.3673 0.0000 -0.3952 -0.1442 0.3627 0.3264 -0.4662 -0.7322 0.9232 -10.1674 -0.3776 -0.3837 -0.5816 -1.1513 -0.5999 -60.6437 239 -0.421372 -0.438298 -0.690074 -0.595376 -0.604273 -0.633094 -0.807991 -0.745763 0.466333 4.39785 1.48112 3.69283 1.30639 -69.2469 -65.1095 0 -85.2262 2.286 -0.2187 -0.1881 -0.1935 -0.1471 T0329AL044_1 203 -8.4770 0.7190 0.7270 0.1548 1.9112 0.0000 -0.2618 1.1187 0.6192 -9.7155 -0.8364 3.9113 3.9266 4.4824 4.0551 -1.7713 -0.4012 -0.3971 -0.1170 -0.0768 0.0000 1.0000 0.0000 0.0000 1.7303 1.4182 -0.0013 -0.0001 0.0000 0.0648 -9.6385 -9.6935 0.2169 12.5529 6.0691 37.6635 -0.1943 -0.2343 -0.5351 -0.4584 0.5455 -0.5479 -0.5158 -0.7293 0.0057 37.0084 15.2414 5.9635 0.3793 1.4790 0.4485 1.2654 -0.0044 0 0 1.2769 -0.0001 1040.0000 -6.1081 1.0000 0.2668 0.0000 0.4191 0.0000 1.2671 -0.5356 1.2775 -8.4770 0.7102 -0.3806 -0.3755 -1.1811 -0.0040 -20.1674 203 -0.369375 -0.387234 -0.755112 -0.722222 -0.631969 -0.654676 -0.75708 -0.728 0.44203 3.32552 1.20163 3.31069 1.19716 -63.8075 -60.3436 1040 -97.188 3.826 -0.731 -0.5742 -0.6169 -0.4425 T0329AL044_2 207 -8.4184 0.7720 0.7753 0.1088 1.6559 0.0000 -0.1883 1.1738 0.1088 -7.7908 -0.8882 3.9514 4.0560 4.6292 4.1485 -1.6669 -0.3939 -0.3939 -0.1169 -0.0818 0.0000 0.0000 0.0000 0.0000 1.4239 1.5327 -0.0003 -0.0001 0.0000 0.0648 -9.6338 -9.6887 0.1841 14.0589 6.6592 41.3259 -0.2652 -0.1525 -0.5964 -0.5693 0.4151 -0.5910 -0.5558 -0.6165 -0.0095 41.2774 17.6454 6.6514 0.0575 1.5596 0.4683 1.2699 -0.0024 0 0 1.2773 -0.0001 1024.0000 -5.8457 1.0000 0.3714 0.0000 0.4612 0.0000 1.2697 -0.5021 1.2775 -8.4184 0.9757 -0.3663 -0.4271 -1.1138 -0.0026 -19.3773 207 -0.377234 -0.378723 -0.801943 -0.741667 -0.645416 -0.640288 -0.801943 -0.741667 0.56477 5.33808 1.67487 5.37301 1.68139 -55.2301 -51.9649 1024 -28.4505 4.992 -0.6765 -0.5 -0.5345 -0.3567 T0329AL044_3 205 -8.1423 0.7343 0.7484 0.1632 1.8296 0.0000 -0.1626 1.1969 0.1632 -8.5774 -0.8593 4.1699 4.0733 4.6751 4.2704 -1.5045 -0.3598 -0.3598 -0.1162 -0.0796 0.0000 1.0000 0.0000 0.0000 3.7240 1.5221 -0.0018 -0.0013 0.0000 0.0648 -9.6391 -9.6942 0.4135 13.0824 6.2703 38.9126 -0.1467 0.0873 -0.2664 -0.2073 0.4803 -0.2842 -0.2594 -0.1912 0.2714 38.4617 16.0896 6.1977 0.0894 1.5670 0.4685 1.2683 -0.0033 0 0 1.2772 -0.0001 1032.0000 -5.3848 1.0000 0.5455 0.0000 0.5537 0.0000 1.2684 -0.4644 1.2775 -8.1423 0.8151 -0.1516 -0.2538 -0.8261 -0.0036 -12.6279 205 -0.270721 -0.297872 -0.646093 -0.630631 -0.463181 -0.503597 -0.646093 -0.630631 0.636905 6.68359 1.89966 6.67749 1.89874 -48.431 -46.081 1032 41.6184 6.264 -0.6008 -0.4475 -0.4801 -0.3316 T0329AL044_4 205 -7.9247 0.7319 0.7772 0.2971 1.7905 0.0000 -0.1113 1.1952 1.4895 -10.0167 -0.7794 4.1705 4.1138 4.7609 4.2882 -1.4927 -0.3532 -0.3353 -0.0960 -0.0674 0.0000 0.0000 0.0000 0.0000 3.2838 1.4984 -0.0001 -0.0001 0.0000 0.0648 -9.6338 -9.6887 0.3760 9.7234 5.0980 31.6373 -0.0559 0.1357 -0.2964 -0.2616 0.5513 -0.3133 -0.3091 -0.1336 0.2653 30.9871 11.3312 4.9932 0.9739 1.5628 0.4774 1.2704 -0.0026 0 0 1.2775 0.0000 1032.0000 -5.3312 0.0000 0.7545 0.0000 0.4007 0.0000 1.2698 -0.5105 1.2776 -7.9247 1.0962 -0.1565 -0.1657 -0.8927 -0.0029 -14.2500 205 -0.285672 -0.319149 -0.765564 -0.635593 -0.488761 -0.539568 -0.799587 -0.641026 0.715242 7.61799 2.03051 7.64753 2.03438 -44.4561 -42.3827 1032 63.3208 7.084 -0.5719 -0.4116 -0.4508 -0.2992 T0329AL044_5 206 -7.9247 0.9434 0.9365 0.1925 1.9071 0.0000 -0.1326 1.4345 0.1925 -9.7741 -0.9654 4.4489 4.2936 4.9702 4.5210 -0.8940 -0.1935 -0.1935 -0.0853 -0.0589 0.0000 1.0000 0.0000 0.0000 2.9517 1.5809 -0.0008 0.0000 0.0000 0.0648 -9.6385 -9.6935 0.3367 13.6684 6.5009 40.3432 -0.0055 0.5793 0.1702 0.1062 0.5692 -0.0311 -0.0509 0.5645 0.5348 39.2291 16.5246 6.3213 0.0824 1.5830 0.4626 1.2733 0.0000 0 0 1.2780 -0.0000 1028.0000 -4.1447 1.0000 0.8215 -0.0000 0.8385 0.0000 1.2728 -0.3808 1.2772 -7.9247 0.9663 0.0014 -0.0661 -0.4665 -0.0000 -4.6917 206 -0.187306 -0.2 -0.680415 -0.516484 -0.320466 -0.338129 -0.680415 -0.516484 0.793444 11.0032 2.39819 10.9807 2.39614 -31.1715 -29.7707 1028 155.802 11.065 -0.4281 -0.2254 -0.2951 -0.1663 T0329AL170_1 206 -8.4519 0.8061 0.8150 0.1674 1.8027 0.0000 -0.2408 1.1239 0.6318 -9.1799 -0.8788 4.0260 4.0141 4.5952 4.1602 -1.6693 -0.3811 -0.3747 -0.1272 -0.0768 0.0000 1.0000 0.0000 0.0000 1.7529 1.4634 -0.0013 -0.0001 0.0000 0.0648 -9.6334 -9.6883 0.2026 12.1758 5.9297 36.7984 -0.2374 -0.1521 -0.4460 -0.2991 0.3860 -0.4457 -0.3787 -0.6490 0.1057 36.5230 14.9507 5.8853 0.3866 1.5096 0.4618 1.2654 -0.0044 0 0 1.2769 -0.0000 1028.0000 -6.0918 1.0000 0.1816 0.0000 0.4599 0.0000 1.2671 -0.5105 1.2774 -8.4519 1.1260 -0.2814 -0.4146 -1.0766 -0.0040 -18.3251 206 -0.290583 -0.33617 -0.718873 -0.663866 -0.497164 -0.568345 -0.720944 -0.669492 0.55205 3.39098 1.22112 3.52023 1.25853 -60.8787 -57.1319 1028 -52.1396 4.265 -0.7009 -0.5506 -0.5829 -0.4005 T0329AL170_2 219 -9.1464 0.9213 0.9733 0.1046 1.0986 0.0000 -0.1113 1.3590 1.1046 -13.2050 -0.8816 4.4414 4.3902 4.9918 4.5496 -1.8701 -0.4532 -0.4472 -0.0869 -0.0668 0.0000 1.0000 0.0000 0.0000 1.2909 1.7978 -0.0002 -0.0001 0.0000 0.0648 -9.6324 -9.6873 0.1570 10.1540 5.2351 32.4881 -0.1181 -0.0496 -0.5612 -0.5190 0.5336 -0.4913 -0.5085 -0.3439 0.0681 31.8034 11.9038 5.1248 0.6974 1.8280 0.5296 1.2715 -0.0033 0 0 1.2775 -0.0001 976.0000 -5.8436 1.0000 0.4099 -0.0000 0.2808 0.0000 1.2699 -0.5481 1.2770 -9.1464 0.8093 0.1163 -0.3150 -1.0802 -0.0036 -15.2185 219 -0.413795 -0.382979 -0.69319 -0.681818 -0.70797 -0.647482 -0.703918 -0.697674 0.779876 6.96145 1.94039 7.1279 1.96402 -42.887 -40.7441 976 63.0187 7.392 -0.5562 -0.3315 -0.4163 -0.2585 T0329AL170_3 159 -6.4854 0.6358 0.6427 0.1130 3.6756 0.0000 -0.3818 1.0145 0.5774 -9.5063 -0.8971 3.2033 3.0992 3.5117 3.2223 -1.2767 -0.2934 -0.2870 -0.1110 -0.0747 0.0000 1.0000 0.0000 0.0000 2.2494 1.1243 -0.0013 -0.0001 0.0000 0.0648 -9.6422 -9.6971 0.2450 11.4656 5.6758 35.2227 -0.1179 0.0679 -0.2844 -0.1626 0.5070 -0.3428 -0.2540 -0.3492 0.2346 35.0754 14.0602 5.6520 0.3581 1.1538 0.3346 1.2654 -0.0044 0 0 1.2770 -0.0000 1216.0000 -6.7572 1.0000 1.0014 0.0000 0.4233 0.0000 1.2671 -0.3891 1.2772 -6.4854 1.2021 -0.1763 -0.1786 -0.8830 -0.0040 -10.5381 159 -0.246189 -0.297872 -0.79667 -0.777778 -0.421209 -0.503597 -0.799735 -0.786517 0.573488 2.16209 0.771076 2.25671 0.81391 -51.9874 -48.9979 1216 -65.9188 2.267 -0.5975 -0.4947 -0.5178 -0.3717 T0329AL242_1 187 -7.3891 0.7165 0.7064 0.0962 2.4493 0.0000 -0.2560 0.9685 0.1799 -8.7364 -0.8688 3.7504 3.5973 4.1787 3.8278 -1.6538 -0.3760 -0.3760 -0.0928 -0.0602 0.0000 0.0000 0.0000 0.0000 1.5550 1.2730 -0.0005 -0.0002 0.0000 0.0648 -9.6435 -9.6986 0.1743 13.9863 6.6295 41.1414 -0.0892 -0.2237 -0.4843 -0.4498 0.4745 -0.4258 -0.4135 -0.5941 0.1052 40.7497 17.3620 6.5664 0.1131 1.3301 0.3879 1.2702 -0.0032 0 0 1.2767 -0.0002 1104.0000 -6.5775 0.0000 0.4326 0.0000 0.3970 0.0000 1.2694 -0.4937 1.2774 -7.3891 0.9493 -0.2671 -0.2319 -0.9717 -0.0034 -15.9913 187 -0.364801 -0.370213 -0.819508 -0.737288 -0.624145 -0.625899 -0.819508 -0.737288 0.614841 6.10536 1.80917 6.07429 1.80407 -46.1297 -43.7075 1104 7.9149 5.716 -0.5211 -0.3789 -0.4487 -0.2955 T0329AL242_2 206 -8.4519 0.7760 0.7868 0.1255 1.7609 0.0000 -0.2165 1.1197 0.5900 -9.7490 -0.8833 3.9885 4.0466 4.5884 4.1664 -1.7136 -0.3902 -0.3838 -0.1120 -0.0768 0.0000 0.0000 0.0000 0.0000 1.7161 1.4349 -0.0013 -0.0001 0.0000 0.0648 -9.6389 -9.6939 0.2193 12.1871 5.9338 36.8239 -0.2186 -0.2871 -0.5446 -0.4291 0.5310 -0.5665 -0.4918 -0.8997 -0.0280 36.4580 14.9115 5.8748 0.3674 1.4862 0.4621 1.2654 -0.0044 0 0 1.2769 -0.0001 1028.0000 -6.1045 0.0000 0.1754 0.0000 0.3588 0.0000 1.2671 -0.5188 1.2774 -8.4519 0.7278 -0.3689 -0.4435 -1.1677 -0.0040 -22.0629 206 -0.350787 -0.370213 -0.749452 -0.719008 -0.600167 -0.625899 -0.751542 -0.725 0.429421 2.23681 0.805049 2.33281 0.847072 -65.0628 -61.0843 1028 -123.173 2.589 -0.7476 -0.6013 -0.6224 -0.4331 T0329AL242_3 228 -9.3640 0.8651 0.8748 0.1046 0.6882 0.0000 -0.1246 1.2324 0.1046 -8.3096 -0.8146 4.4494 4.4573 5.1709 4.6329 -1.1998 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0.7732 1.1169 0.3543 1.2655 -0.0044 0 0 1.2771 -0.0000 1212.0000 -5.9808 1.0000 0.3349 0.0000 0.6061 0.0000 1.2675 -0.3766 1.2771 -6.3849 0.9792 -0.1632 -0.2593 -0.6123 -0.0036 -8.2865 160 -0.23685 -0.27234 -0.785753 -0.727273 -0.40523 -0.460432 -0.790441 -0.744186 0.72418 6.94576 1.93813 7.06776 1.95554 -41.7364 -39.4257 1212 65.061 7.085 -0.4805 -0.3833 -0.4073 -0.288 T0329AL243_1 207 -8.6527 0.7901 0.7837 0.1088 1.6639 0.0000 -0.2714 1.1368 0.5732 -9.4728 -0.9005 3.9480 4.0101 4.5792 4.1098 -1.8334 -0.4155 -0.4091 -0.1128 -0.0768 0.0000 1.0000 0.0000 0.0000 1.6859 1.4295 -0.0013 -0.0001 0.0000 0.0648 -9.6389 -9.6939 0.2044 12.2242 5.9474 36.9084 -0.2476 -0.4429 -0.5964 -0.5396 0.5288 -0.5980 -0.5834 -0.9999 -0.0779 36.4893 14.9304 5.8799 0.3554 1.4616 0.4580 1.2654 -0.0044 0 0 1.2769 -0.0001 1024.0000 -6.3362 1.0000 0.1754 0.0000 0.3839 0.0000 1.2671 -0.5523 1.2774 -8.6527 0.6770 -0.4388 -0.4774 -1.2573 -0.0040 -22.6781 207 -0.395211 -0.421277 -0.797809 -0.767442 -0.676174 -0.71223 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