# 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 RT0368TS239_2 101 -5.5057 0.1433 0.1106 0.1839 4.5050 0.0000 -0.3404 0.9368 0.2011 -7.6552 -0.3799 2.6901 2.1633 2.4150 2.5505 -1.4402 -0.3516 -0.3516 -0.0310 0.0000 0.0000 0.0000 0.0000 0.0000 2.5287 0.9263 -0.1211 -0.0314 -0.1345 -0.0547 -6.9438 -6.9901 0.2273 12.8238 6.1712 34.4525 -0.0318 -0.0475 0.0983 0.1145 0.2802 0.0520 0.1096 -0.2181 -0.1202 33.9584 15.6773 6.0827 0.1116 1.0398 0.2812 0.4547 -0.3149 0 0 0.9727 -0.1107 861.0000 -6.9297 0.0000 0 -0.1375 0.2446 0.0000 0.4133 -0.4080 0.9519 -5.7356 0.7599 -0.0873 -0.1592 -0.7808 -0.3265 -29.4488 101 -0.480657 -0.369128 -0.804752 -0.774648 -0.551146 -0.478261 -0.804752 -0.774648 0.741244 9.38717 2.23934 9.22935 2.22239 -37.3397 -36.1799 861 72.2305 5.4605 -0.1226 -0.0932 -0.1175 -0.0887 RT0368TS239_3 127 -7.8736 0.1900 0.1873 0.1552 2.0984 0.0000 -0.1556 1.2404 0.1609 -10.5172 -0.3578 3.7578 3.0720 3.4031 3.5947 -2.1576 -0.5292 -0.5292 -0.0367 0.0000 0.0000 1.0000 0.0000 0.0000 2.0592 1.2652 -0.1306 -0.0358 -0.1469 -0.0568 -3.7759 -3.8035 0.2198 12.1501 5.9203 33.0515 -0.1057 -0.1251 -0.3491 -0.2801 0.0204 -0.2763 -0.3465 -0.3599 -0.4798 33.4672 15.3564 5.9947 0.0817 1.4025 0.3756 0.4613 -0.3590 0 0 1.2241 -0.1388 656.0000 -6.7779 1.0000 0 -0.1523 0.1981 0.0000 0.4308 -0.6092 1.2611 -8.1264 0.2009 -0.1713 -0.2790 -1.0800 -0.3615 -37.2896 127 -0.652246 -0.52349 -0.934858 -0.83871 -0.747897 -0.678261 -0.934858 -0.83871 0.716931 27.6944 3.32123 27.8113 3.32544 -38.7821 -37.3657 656 103.782 3.398 -0.393 -0.3263 -0.3649 -0.2888 RT0368TS239_4 135 -8.3908 0.2168 0.1692 0.1092 1.5906 0.0000 -0.1142 1.3532 1.7184 -9.4483 -0.3394 4.0285 3.2352 3.6730 3.8287 -2.2087 -0.5511 -0.5439 -0.0277 0.0000 0.0000 0.0000 0.0000 0.0000 2.7466 1.3234 -0.1598 -0.0404 -0.1861 -0.0764 -3.0958 -3.1166 0.2903 10.7240 5.4222 30.2711 -0.1631 -0.1365 -0.2918 -0.2189 -0.0291 -0.2498 -0.2558 -0.4590 -0.4096 30.3848 13.2288 5.4426 1.1074 1.4171 0.4323 0.2398 -0.3843 0 0 1.3154 -0.1382 617.0000 -6.5733 0.0000 0 -0.1720 0.2198 0.3103 0.4018 -0.6552 1.2213 -8.5862 0.2777 -0.2066 -0.3152 -1.1433 -0.3580 -40.3271 135 -0.627201 -0.530201 -0.894078 -0.79 -0.719181 -0.686957 -0.89528 -0.79798 0.68468 24.062 3.18063 24.1167 3.18291 -39.9038 -37.867 617 92.9064 6.0125 -0.45715 -0.3588 -0.4009 -0.283 RT0368TS239_5 131 -7.6782 0.4662 0.4416 0.1897 1.8118 0.0000 -0.0628 1.4222 0.2241 -6.3218 -0.3114 4.1052 3.2821 3.7648 3.9111 -1.7194 -0.4096 -0.4096 -0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 3.2180 1.4054 -0.1325 -0.0293 -0.1479 -0.0432 -3.2949 -3.3199 0.2430 16.1527 7.5763 42.2966 -0.0683 0.0237 -0.1300 -0.0987 0.0227 -0.1128 -0.1497 -0.2645 -0.3523 42.4265 20.5798 7.5995 0.1012 1.4622 0.4241 0.4145 -0.2812 0 0 1.3007 -0.1240 631.0000 -5.6359 0.0000 0 -0.1424 0.2594 0.0057 0.5962 -0.5517 1.2245 -7.8966 0.5220 -0.0480 -0.2830 -0.8883 -0.2655 -30.2784 131 -0.547372 -0.442953 -0.924517 -0.804878 -0.627644 -0.573913 -0.924517 -0.804878 0.727142 24.4902 3.19827 24.5414 3.20036 -40.7051 -39.1496 631 108.228 5.278 -0.43735 -0.3288 -0.37605 -0.2557 RT0368TS273_1 156 -7.9195 1.0346 1.0412 0.0115 0.4365 0.5003 -0.0361 1.8650 0.0172 -7.8276 -0.3437 4.1076 3.3081 3.5878 3.9565 -2.0592 -0.4804 -0.3562 -0.0096 0.0000 1.0000 0.0000 0.0000 0.0000 2.1960 1.6162 -0.0427 -0.0100 -0.0323 0.0188 -0.9550 -0.9609 0.2033 8.7486 4.8008 26.8018 0.0063 0.0846 0.3179 0.2708 0.1480 0.3271 0.4012 0.2794 0.1310 27.4894 11.0237 4.9240 0.0087 1.7288 0.5320 1.9708 -0.0640 0 0 2.1241 -0.0141 0.0000 -1.8815 0.0000 0 -0.0408 0.6652 0.0057 1.9830 -0.6552 2.1280 -8.1379 0.3540 0.1496 -0.1769 -0.4790 -0.0592 -8.9396 156 -0.403718 -0.315436 -0.583783 -0.474747 -0.462923 -0.408696 -0.706539 -0.594937 0.893855 18.4261 2.91377 17.8363 2.88124 -19.0705 -18.9863 0 218.518 13.9125 -0.2017 -0.15075 -0.1681 -0.12185 T0368AL170_1 89 -5.0000 0.2400 0.2226 0.1207 5.0539 0.0000 -0.3383 0.7189 0.1207 -8.9770 -0.3131 2.5805 2.2823 2.6555 2.4322 -1.1405 -0.2907 -0.2907 -0.0310 0.0000 0.0000 1.0000 0.0000 0.0000 2.4770 0.7959 0.0000 0.0000 0.0000 0.0216 -9.5892 -9.6565 0.1773 12.7689 6.1504 34.3361 -0.0595 0.0080 0.4641 0.2972 0.4095 0.3998 0.4329 -0.0196 0.1068 34.2913 15.8921 6.1423 0.0655 0.8732 0.2437 1.2771 0.0000 0 0 1.2772 0.0000 1004.0000 -7.4158 1.0000 0 0.0000 0.4002 0.0000 1.2772 -0.3563 1.2775 -5.0000 8.4855 -0.0185 -0.0384 -0.4329 0.0000 -0.7893 89 -0.307984 -0.261745 -0.723853 -0.629032 -0.35315 -0.33913 -0.723853 -0.629032 0.933984 10.0848 2.31103 10.137 2.31619 -20.1923 -19.9451 1004 180.449 11.2415 -0.2081 -0.13135 -0.17795 -0.13145 T0368AL242_1 128 -7.9080 0.5202 0.4908 0.1034 1.8349 0.0000 -0.1260 1.3936 0.1034 -8.2644 -0.3251 4.2139 3.8155 4.3879 4.1222 -1.4637 -0.3082 -0.3082 -0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 2.9479 1.3548 0.0000 0.0000 0.0000 0.0216 -9.5634 -9.6306 0.2248 15.4155 7.2398 40.4180 -0.2475 -0.2488 -0.5294 -0.4155 -0.1169 -0.4751 -0.4151 -0.5918 -0.5001 40.2064 19.3962 7.2019 0.0445 1.3854 0.3975 1.2771 0.0000 0 0 1.2774 -0.0001 784.0000 -5.2264 0.0000 0 -0.0001 0.0892 0.0000 1.2771 -0.5287 1.2773 -7.9080 1.6411 -0.2452 -0.3065 -1.0852 0.0000 -18.9819 128 -0.656451 -0.52349 -0.929259 -0.886364 -0.75272 -0.678261 -0.929259 -0.886364 0.51693 3.21683 1.1684 3.28368 1.18896 -60.2564 -56.2451 784 -118.797 3.7315 -0.5761 -0.48305 -0.5327 -0.3876 T0368AL242_2 133 -8.2069 0.2770 0.2422 0.0805 1.5298 0.0000 -0.1499 1.4596 0.0805 -4.9425 -0.3094 4.5277 3.8556 4.5335 4.3759 -1.9377 -0.4477 -0.4477 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 3.0048 1.3635 0.0000 0.0000 0.0000 0.0216 -9.5634 -9.6306 0.3344 20.6333 9.9852 55.7453 -0.2652 -0.3699 -0.5007 -0.4273 -0.0490 -0.4625 -0.4208 -0.7228 -0.5408 55.3997 26.4547 9.9233 0.0390 1.4830 0.3990 1.2771 0.0000 0 0 1.2778 -0.0001 760.0000 -6.3975 0.0000 0 -0.0001 -0.0828 0.0000 1.2771 -0.6379 1.2772 -8.2069 1.5623 -0.3172 -0.2981 -1.2281 0.0000 -22.2547 133 -0.700963 -0.597315 -0.901238 -0.908163 -0.80376 -0.773913 -0.901238 -0.908163 0.489425 4.87457 1.58403 4.83822 1.57655 -55.609 -52.016 760 -96.2571 3.006 -0.61015 -0.5131 -0.55965 -0.4087 T0368AL242_3 133 -8.0805 0.4335 0.4188 0.0805 1.5098 0.0000 -0.1355 1.2883 0.0805 -6.4483 -0.3334 4.3141 3.9642 4.6872 4.3118 -1.9057 -0.4533 -0.4533 -0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 3.0619 1.4629 0.0000 0.0000 0.0000 0.0216 -9.5634 -9.6306 0.2719 17.0164 7.9904 44.6084 -0.1251 -0.2618 -0.5467 -0.4039 -0.1697 -0.5084 -0.4062 -0.4946 -0.5012 44.5814 21.6707 7.9855 0.0418 1.5608 0.4326 1.2771 0.0000 0 0 1.2778 0.0000 760.0000 -6.4352 0.0000 0 -0.0000 0.1239 0.0000 1.2771 -0.5632 1.2772 -8.0805 1.5640 -0.0841 -0.1659 -1.0519 0.0000 -16.3115 133 -0.642784 -0.536913 -0.956461 -0.888889 -0.737048 -0.695652 -0.956461 -0.888889 0.536618 9.52083 2.25348 9.64213 2.26614 -48.8782 -46.2406 760 -24.9718 14.9975 -0.54535 -0.46915 -0.4836 -0.35105 T0368AL242_4 108 -6.5402 0.2161 0.1883 0.1149 3.5699 0.0000 -0.3041 0.9962 0.1149 -5.6207 -0.3812 3.3573 3.0312 3.4719 3.3221 -1.4225 -0.3376 -0.3376 -0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 3.2972 1.1128 0.0000 0.0000 0.0000 0.0216 -9.5861 -9.6535 0.3328 20.2355 9.7434 54.3954 -0.1839 -0.4088 -0.3661 -0.2793 0.0836 -0.3067 -0.2588 -0.7859 -0.4460 52.8861 25.4322 9.4731 0.0617 1.2032 0.3210 1.2771 0.0000 0 0 1.2768 -0.0001 900.0000 -6.7165 0.0000 0 -0.0001 0.0812 0.0000 1.2771 -0.4713 1.2769 -6.5402 1.7578 -0.2539 -0.2405 -1.0247 0.0000 -16.0981 108 -0.615623 -0.503356 -0.955914 -0.949367 -0.705905 -0.652174 -0.955914 -0.949367 0.488176 2.68424 0.987399 2.62425 0.964795 -52.5641 -49.213 900 -124.486 4.2935 -0.5497 -0.4863 -0.51615 -0.4037 T0368AL242_5 132 -7.3448 0.3985 0.4181 0.1322 1.6394 0.0000 -0.1289 1.2266 0.1322 -4.9080 -0.2960 4.5429 3.9593 4.8528 4.5162 -1.8850 -0.4330 -0.4330 -0.0120 0.0000 0.0000 1.0000 0.0000 0.0000 2.8510 1.4925 0.0000 0.0000 0.0000 0.0216 -9.5694 -9.6366 0.2686 22.8119 11.4198 63.7544 -0.0142 -0.1324 -0.3486 -0.3037 -0.1118 -0.2862 -0.2631 -0.5134 -0.4397 63.9501 29.6152 11.4549 0.0613 1.5299 0.4507 1.2771 0.0000 0 0 1.2779 0.0000 764.0000 -6.2225 1.0000 0 0.0000 0.1601 0.0000 1.2771 -0.5632 1.2770 -7.3448 1.5675 -0.1437 -0.2353 -0.9932 0.0000 -14.6106 132 -0.60729 -0.47651 -0.842485 -0.816092 -0.69635 -0.617391 -0.842485 -0.816092 0.786955 9.95116 2.29769 9.89776 2.29231 -27.0833 -26.886 764 85.768 15.004 -0.3201 -0.2002 -0.278 -0.1767 T0368AL243_1 128 -7.7586 0.2624 0.2475 0.1839 2.3172 0.0000 -0.2486 1.1105 0.1839 -8.8046 -0.3361 4.0009 3.5145 4.2063 3.9518 -1.7651 -0.4304 -0.4304 -0.0424 0.0000 0.0000 1.0000 0.0000 0.0000 2.1898 1.2891 0.0000 0.0000 0.0000 0.0216 -9.5613 -9.6285 0.2254 15.1420 7.1188 39.7426 -0.2480 -0.1241 -0.3010 -0.2725 0.0575 -0.3223 -0.2606 -0.4571 -0.4331 39.3443 18.9190 7.0475 0.1050 1.3709 0.3830 1.2771 0.0000 0 0 1.2769 -0.0001 804.0000 -6.5916 1.0000 0 -0.0001 0.0706 0.0000 1.2771 -0.5345 1.2766 -7.7586 1.6455 -0.2650 -0.1705 -0.9822 0.0000 -15.4921 128 -0.594677 -0.483221 -0.913275 -0.827586 -0.681886 -0.626087 -0.913275 -0.827586 0.612569 4.63834 1.53436 4.71086 1.54987 -48.8782 -46.9673 804 -44.5594 6.6565 -0.49495 -0.39725 -0.4416 -0.3096 T0368AL243_2 120 -7.4483 0.3590 0.3095 0.3621 2.8658 0.0000 -0.2471 0.9865 0.4598 -12.6437 -0.3231 3.6822 3.2237 3.8114 3.5916 -1.3742 -0.2540 -0.2461 -0.0168 0.0000 0.0000 1.0000 0.0000 0.0000 4.0539 1.1958 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