# 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 RT0366TS087_1o 92 -9.4151 1.6258 1.6750 0.0000 0.1291 0.0000 -0.3374 1.5169 0.0000 -9.0755 -1.2897 3.8815 3.5151 3.5842 3.8342 -1.7656 -0.3758 -0.2124 -0.1379 -0.0625 0.0000 0.0000 0.0000 0.0000 1.3447 1.6510 -0.5193 -0.1923 -0.5784 -0.3940 -0.9835 -0.9855 0.1204 0.9051 2.9454 13.9393 -0.3125 -0.5631 -0.5143 -0.3166 0.2968 -0.4177 -0.4073 -1.2670 0.6504 14.4623 0.6056 3.0559 0.0000 1.6540 0.5926 -0.7016 -0.7280 0 0 0.0199 -0.4660 0.0000 -2.2873 0.0000 -0.2423 -0.4464 0.0551 0.0000 -0.6573 -0.6226 -0.0911 -8.8679 -0.2657 -0.5716 -0.5871 -1.3838 -0.6827 -73.2625 92 -0.485344 -0.518519 -0.747243 -0.688525 -0.820827 -0.795455 -0.99854 -0.897436 0.362103 3.42538 1.23121 2.88381 1.05911 -84.7826 -79.2017 0 -173.802 4.117 -0.81775 -0.79565 -0.81815 -0.65715 RT0366TS087_2o 92 -9.3019 1.5740 1.5592 0.0094 0.1267 0.0000 -0.2872 1.4875 0.0094 -9.3208 -1.3286 3.8584 3.5082 3.5597 3.8026 -1.4399 -0.3275 -0.2286 -0.1426 -0.0614 0.0000 0.0000 0.0000 0.0000 1.3567 1.6698 -0.5186 -0.1870 -0.5782 -0.3906 -0.9829 -0.9853 0.1229 0.8404 2.9326 13.8788 -0.3169 -0.7176 -0.3587 -0.2189 0.1963 -0.3043 -0.2721 -1.2548 0.7601 14.4348 0.5672 3.0501 0.0001 1.6324 0.5797 -0.6838 -0.7121 0 0 0.0576 -0.4213 0.0000 -1.9721 0.0000 -0.2964 -0.4144 0.1328 0.0000 -0.6449 -0.5283 -0.0529 -9.0000 -0.3466 -0.5916 -0.5706 -1.3648 -0.6698 -71.5781 92 -0.431671 -0.444444 -0.772426 -0.734694 -0.824936 -0.75 -0.958374 -0.868421 0.368109 3.24736 1.17784 2.78841 1.02547 -83.6957 -78.7681 0 -170.032 4.0995 -0.8193 -0.7974 -0.8153 -0.64385 RT0366TS087_3o 92 -9.3019 1.6376 1.5025 0.0000 0.1373 0.0000 -0.2990 1.4782 0.0000 -9.3019 -1.3050 3.8638 3.5217 3.5397 3.7840 -1.6727 -0.3851 -0.1914 -0.1078 -0.0432 0.0000 0.0000 0.0000 0.0000 1.3527 1.6131 -0.5146 -0.1872 -0.5760 -0.3924 -0.9830 -0.9854 0.1232 0.8995 2.9442 13.9340 -0.3056 -0.6291 -0.4487 -0.2885 0.3597 -0.3068 -0.3189 -1.2691 0.7052 14.4434 0.5791 3.0519 0.0000 1.6225 0.5917 -0.6794 -0.7095 0 0 0.0588 -0.4222 0.0000 -2.5991 0.0000 -0.2174 -0.4373 0.1514 0.0000 -0.6252 -0.6509 -0.0787 -8.9623 -0.3342 -0.5528 -0.5855 -1.4057 -0.6521 -71.6538 92 -0.504566 -0.54321 -0.641514 -0.733333 -0.828169 -0.795455 -0.901346 -0.875 0.360451 3.15961 1.15045 2.75676 1.01406 -84.5109 -79.4093 0 -176.273 4.0265 -0.8194 -0.79675 -0.8184 -0.65095 RT0366TS087_4o 92 -9.4151 1.5879 1.6470 0.0094 0.1304 0.0000 -0.2997 1.4952 0.0094 -9.2075 -1.3096 3.8719 3.4857 3.5957 3.8265 -1.6188 -0.3566 -0.2129 -0.1360 -0.0566 0.0000 0.0000 0.0000 0.0000 1.4563 1.6824 -0.5154 -0.1912 -0.5723 -0.3857 -0.9833 -0.9856 0.1258 0.9084 2.9460 13.9423 -0.2676 -0.6101 -0.4883 -0.3082 0.2392 -0.3375 -0.2973 -1.3482 0.6697 14.4581 0.5997 3.0550 0.0002 1.6438 0.5837 -0.6736 -0.7008 0 0 0.0355 -0.4441 0.0000 -2.4847 0.0000 -0.2138 -0.4350 0.2740 0.0000 -0.6326 -0.6038 -0.0776 -8.9434 -0.3160 -0.5758 -0.5850 -1.4317 -0.6587 -71.8131 92 -0.47546 -0.530864 -0.875421 -0.754386 -0.79828 -0.795455 -0.998625 -0.897436 0.370256 3.29953 1.19378 2.84275 1.04477 -84.5109 -78.5737 0 -182.612 4.086 -0.8171 -0.79285 -0.81645 -0.64505 RT0366TS087_5o 92 -9.3962 1.6025 1.6362 0.0000 0.1405 0.0000 -0.3108 1.4734 0.0000 -9.2264 -1.2861 3.8396 3.5200 3.5715 3.7908 -1.6120 -0.3440 -0.2364 -0.1444 -0.0698 0.0000 0.0000 0.0000 0.0000 1.3568 1.6648 -0.5189 -0.1888 -0.5799 -0.4024 -0.9829 -0.9853 0.1250 0.8854 2.9415 13.9208 -0.3077 -0.7277 -0.4847 -0.3437 0.1086 -0.3673 -0.3472 -1.4642 0.6559 14.4535 0.5932 3.0540 0.0000 1.6017 0.5789 -0.7121 -0.7373 0 0 0.0088 -0.4659 0.0000 -2.2159 0.0000 -0.2892 -0.4438 0.0141 0.0000 -0.6704 -0.5566 -0.0891 -9.0189 -0.2348 -0.5523 -0.6092 -1.4479 -0.6947 -74.3029 92 -0.42867 -0.469136 -0.772782 -0.808511 -0.839237 -0.795455 -0.980738 -0.921053 0.342177 3.38622 1.21971 2.84196 1.0445 -84.2391 -79.0752 0 -180.174 4.001 -0.81975 -0.8015 -0.81915 -0.6533 T0366AL044_1 79 -7.2642 0.9192 0.9706 0.0472 2.6452 0.0000 -0.2658 0.9456 1.2075 -20.7736 -1.0974 3.9289 3.8810 4.3122 3.8915 -1.2202 -0.2970 -0.2780 -0.1703 -0.1051 0.0000 0.0000 0.0000 0.0000 2.3588 1.2766 0.0000 -0.0007 0.0000 0.0385 -9.3957 -9.4795 0.2985 4.3026 3.6496 17.2724 -0.1040 -0.3431 -0.5055 -0.3275 0.2286 -0.4028 -0.3847 -1.1761 0.6212 17.1775 4.3100 3.6296 0.8201 1.2771 0.4496 1.2587 -0.0053 0 0 1.2020 -0.0215 434.0000 -5.5500 0.0000 0.3470 -0.0183 0.0654 0.0000 1.2611 -0.3774 1.1953 -7.2642 0.5184 -0.5489 -0.2556 -1.0055 -0.0068 -20.3350 79 -0.333963 -0.407407 -0.842359 -0.891892 -0.722851 -0.75 -0.842359 -0.891892 0.437344 1.92755 0.656248 1.96069 0.673294 -73.913 -70.7208 434 -169.85 2.036 -0.7029 -0.68845 -0.7028 -0.6026 T0366AL044_2 83 -7.3774 0.9553 1.0623 0.2075 2.1205 0.0000 -0.1698 1.1382 2.2453 -14.2264 -1.1112 4.2663 4.1272 4.6156 4.1847 -0.6337 -0.1138 -0.1052 -0.0735 -0.0263 0.0000 0.0000 0.0000 0.0000 1.4661 1.3594 0.0000 -0.0016 0.0000 0.0385 -9.4162 -9.5002 0.0756 4.2054 3.6278 17.1689 -0.0911 -0.1337 -0.2477 -0.0681 0.3284 -0.1951 -0.1511 -1.0884 0.7534 16.7834 3.8003 3.5463 1.4734 1.3444 0.4470 1.2664 -0.0012 0 0 1.2033 -0.0266 414.0000 -4.4004 0.0000 0.4902 -0.0295 0.0298 0.0000 1.2642 -0.2453 1.1969 -7.3774 0.6599 -0.4557 -0.3461 -0.9627 -0.0036 -19.1472 83 -0.225665 -0.246914 -0.866164 -0.8 -0.488444 -0.454545 -0.866164 -0.8 0.447649 2.62811 0.966263 2.55044 0.936264 -75.2717 -69.864 414 -126.728 2.5825 -0.6729 -0.6415 -0.6392 -0.4717 T0366AL044_3 82 -7.6981 1.1338 1.1229 0.5000 2.2660 0.0000 -0.2116 1.1505 0.6604 -16.2642 -1.0011 4.0484 4.0618 4.4085 3.9471 -0.5438 -0.0868 -0.0744 -0.0578 -0.0096 0.0000 0.0000 0.0000 0.0000 1.6390 1.3657 0.0000 -0.0007 0.0000 0.0385 -9.3957 -9.4795 0.1228 4.0068 3.5835 16.9593 -0.1197 0.2059 -0.1834 0.0121 0.3200 -0.1844 -0.1837 -0.7564 0.7574 16.8260 3.8561 3.5553 0.3657 1.3001 0.4701 1.2677 0.0000 0 0 1.2361 -0.0130 418.0000 -3.7712 0.0000 0.7227 -0.0094 0.0513 0.0000 1.2672 -0.2264 1.2312 -7.6981 0.6848 -0.4946 -0.3662 -0.8810 -0.0006 -18.6605 82 -0.200453 -0.234568 -0.989128 -0.863636 -0.433874 -0.431818 -0.989128 -0.863636 0.536931 4.27511 1.45281 4.17923 1.43013 -66.3043 -63.7008 418 -70.4405 3.535 -0.617 -0.5775 -0.612 -0.4448 T0366AL044_4 85 -8.0943 1.2942 1.3629 0.1604 1.9061 0.0000 0.0285 0.9965 1.5755 -13.4340 -1.1835 4.0492 4.0106 4.4050 4.0407 -1.0631 -0.2094 -0.1913 -0.1248 -0.0752 0.0000 1.0000 0.0000 0.0000 1.4998 1.4898 0.0000 -0.0007 0.0000 0.0385 -9.3834 -9.4671 0.1750 6.1347 4.0865 19.3398 -0.1479 -0.0816 -0.3885 -0.1928 0.2716 -0.3120 -0.2944 -0.6884 0.7055 18.8353 6.3368 3.9799 0.9873 1.4312 0.4909 1.2597 -0.0031 0 0 1.2355 -0.0016 410.0000 -4.3685 1.0000 0.6300 -0.0025 0.1443 0.0000 1.2623 -0.3585 1.2123 -8.0943 0.4757 -0.3184 -0.3554 -0.8922 -0.0055 -16.8720 85 -0.222536 -0.259259 -0.764379 -0.6 -0.48167 -0.477273 -0.764379 -0.6 0.709424 3.8238 1.34124 3.85709 1.34991 -66.0326 -62.2943 410 -14.5431 3.9395 -0.6019 -0.5344 -0.5979 -0.434 T0366AL044_5 87 -7.6981 1.3849 1.4717 0.0943 1.5437 0.0000 0.1108 1.1371 1.6226 -14.3396 -0.8838 4.3692 4.4885 4.8533 4.3431 -0.5507 -0.1038 -0.0952 -0.0776 -0.0225 0.0000 0.0000 0.0000 0.0000 1.0566 1.4093 0.0000 -0.0007 0.0000 0.0385 -9.3833 -9.4671 0.1072 3.6842 3.5126 16.6240 0.0336 -0.1378 -0.1396 0.0350 0.3636 -0.0685 -0.0626 -0.6140 0.8166 16.3450 3.2204 3.4537 1.0402 1.3942 0.5054 1.2647 -0.0046 0 0 1.2296 -0.0163 398.0000 -3.3626 0.0000 0.5611 -0.0129 -0.0473 0.0000 1.2608 -0.2075 1.2448 -7.6981 0.6721 -0.3598 -0.3599 -0.8887 -0.0071 -17.9211 87 -0.209322 -0.209877 -0.784899 -0.85 -0.453069 -0.386364 -0.784899 -0.85 0.603696 5.8571 1.76765 5.90844 1.77638 -65.7609 -62.6001 398 -19.9107 6.2205 -0.6118 -0.5716 -0.5825 -0.4269 T0366AL170_1 92 -8.7925 1.6662 1.6615 0.1792 0.4222 0.1128 -0.0669 1.4699 0.9340 -16.4340 -1.1215 4.8711 4.9752 5.3551 4.7908 -0.5118 -0.0821 -0.0821 -0.0365 -0.0163 1.0000 0.0000 0.0000 0.0000 1.2362 1.6251 0.0000 -0.0017 0.0000 0.0385 -9.3608 -9.4443 0.0161 3.4671 3.4657 16.4017 -0.1857 -0.3316 -0.1506 -0.0040 0.2972 -0.1660 -0.1983 -0.8935 0.7902 16.1778 2.9956 3.4184 0.4666 1.6149 0.5224 1.2558 -0.0069 0 0 1.1950 -0.0105 350.0000 -3.5288 0.0000 0.3647 -0.0261 0.0427 0.0000 1.2648 -0.2453 1.1650 -8.7925 0.4905 -0.6353 -0.6109 -1.0166 -0.0031 -25.1945 92 -0.230399 -0.246914 -0.965552 -0.740741 -0.498689 -0.454545 -0.991692 -0.769231 0.463231 3.76371 1.3254 3.76442 1.32559 -77.1739 -71.7934 350 -106.486 4.6705 -0.7341 -0.6825 -0.7022 -0.5024 T0366AL242_1 85 -7.9245 1.2693 1.3213 0.0094 1.3900 0.0000 -0.0294 1.1233 0.0094 -17.6415 -1.1998 4.3079 4.2441 4.7145 4.2829 -1.4960 -0.3515 -0.3515 -0.2376 -0.1450 0.0000 0.0000 0.0000 0.0000 3.1453 1.4230 0.0000 -0.0007 0.0000 0.0385 -9.3608 -9.4443 0.4078 9.7569 5.1086 24.1769 -0.1076 -0.5041 -0.4926 -0.3135 0.1323 -0.3967 -0.4379 -1.0507 0.6277 24.0465 11.7150 5.0810 0.0006 1.3691 0.5152 1.2546 -0.0081 0 0 1.1777 -0.0269 394.0000 -5.2241 0.0000 0.1885 -0.0292 0.0493 0.0000 1.2609 -0.4340 1.1670 -7.9245 0.3865 -0.6039 -0.4410 -1.2250 -0.0070 -25.7397 85 -0.415275 -0.45679 -0.887233 -0.840909 -0.898847 -0.840909 -0.890936 -0.880952 0.445433 3.67018 1.30024 3.65784 1.29687 -77.9891 -73.9793 394 -143.594 3.781 -0.7281 -0.7014 -0.72275 -0.5778 T0366AL242_2 82 -8.0189 1.1911 1.2882 0.0755 1.6380 0.0000 -0.1939 1.0168 0.0755 -6.9434 -1.1878 4.0729 3.9908 4.5517 4.1047 -1.5171 -0.3441 -0.3441 -0.2021 -0.1109 0.0000 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1.1754 -0.0356 434.0000 -5.5330 0.0000 0.2534 -0.0190 -0.0643 0.0000 1.2613 -0.4245 1.1846 -7.4717 0.3794 -0.5862 -0.3029 -1.1152 -0.0066 -22.9559 77 -0.417199 -0.45679 -0.916274 -0.880952 -0.903012 -0.840909 -0.916274 -0.880952 0.420497 1.57866 0.456575 1.50944 0.411741 -74.7283 -71.8564 434 -203.125 1.73 -0.703 -0.68685 -0.6863 -0.5389 T0366AL242_4 89 -7.8868 1.5864 1.6114 0.0755 0.3824 0.0000 0.2390 1.8211 2.7358 -12.4717 -1.1856 5.4205 5.2050 5.7997 5.3162 -0.9615 -0.2045 -0.1848 -0.1152 -0.0599 1.0000 0.0000 0.0000 0.0000 1.0260 1.6475 0.0000 0.0000 0.0000 0.0385 -9.3608 -9.4443 0.0127 4.5289 3.7010 17.5155 0.0169 -0.0248 -0.3190 -0.1072 0.3135 -0.2396 -0.2026 -0.6090 0.7206 17.0025 4.0851 3.5926 1.8771 1.5461 0.5250 1.2756 0.0000 0 0 1.2788 0.0000 350.0000 -4.0163 0.0000 0.7257 0.0000 -0.0115 0.0000 1.2743 -0.3208 1.2882 -7.8868 0.3158 -0.2542 -0.1580 -0.8631 0.0000 -15.2283 89 -0.11858 -0.111111 -0.326915 -0.321429 -0.256662 -0.204545 -0.326915 -0.321429 0.705423 8.09747 2.09155 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3.0857 2.9322 2.8764 2.9791 -0.8545 -0.1442 -0.0939 -0.0581 -0.0177 0.0000 0.0000 0.0000 0.0000 3.2707 1.3966 -0.5128 -0.1786 -0.5798 -0.3812 -3.7048 -3.7324 0.3920 -0.6228 2.6041 12.3243 -0.2932 0.1224 -0.2547 -0.0878 -0.0597 -0.3083 -0.3091 -0.6353 0.7611 13.1894 -0.9097 2.7869 0.4434 1.3403 0.4891 -0.5398 -0.5958 0 0 0.1898 -0.2973 127.0000 -0.8610 0.0000 -0.0449 -0.2886 0.1332 0.2453 -0.5428 -0.3113 0.0891 -8.1509 -0.3377 -0.4258 -0.4039 -1.1011 -0.5804 -57.7326 86 -0.300791 -0.283951 -0.911057 -0.741935 -0.603798 -0.477273 -0.984618 -0.84 0.502024 3.38901 1.22054 2.79175 1.02667 -69.2935 -64.9258 127 -101.239 2.738 -0.6768 -0.6386 -0.6392 -0.4552 T0366TS178_1 92 -9.9057 1.5521 1.5552 0.1792 0.1826 0.0181 -0.3367 1.3006 0.6698 -9.9245 -1.3627 3.5990 3.3005 3.3512 3.4842 -1.7505 -0.3714 -0.2002 -0.0742 -0.0245 1.0000 0.0000 0.0000 0.0000 2.5227 1.6129 -0.5312 -0.1982 -0.5899 -0.3990 -0.9801 -0.9852 0.3378 -0.8064 2.4995 11.8290 -0.4302 -0.7213 -0.3766 -0.2550 0.4463 -0.2556 -0.2887 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