# 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 RT0321TS020_1 244 -9.7849 1.3226 1.3704 0.0000 0.1057 0.0000 -0.1581 1.3946 0.0359 -9.4821 -0.5046 3.5759 3.1783 3.1372 3.4165 -2.4838 -0.5378 -0.3839 -0.1368 -0.0973 0.0000 0.0000 0.0000 0.0000 1.0933 1.6776 -0.4560 -0.1422 -0.5593 -0.3253 -0.9675 -0.9740 0.0006 2.1153 3.1850 20.0910 -0.0683 -0.4670 -0.6014 -0.5788 0.2152 -0.5759 -0.5271 -0.8618 0.0194 20.1721 1.5524 3.1979 0.0181 1.6939 0.5609 0.4773 -0.2572 0 0 1.9118 -0.0314 0.0000 -5.2296 0.0000 0.3348 -0.0825 0.2622 0.0159 0.4988 -0.7331 1.5187 -9.5139 -0.3947 -0.0575 0.0404 -1.2284 -0.2530 -32.0970 244 -0.413073 -0.371429 -0.444452 -0.435754 -0.607555 -0.507143 -0.59534 -0.541985 0.893654 21.0977 3.04916 20.8415 3.03695 -26.332 -25.2015 0 219.271 15.768 -0.1156 -0.0592 -0.0841 -0.0558 RT0321TS020_2 244 -9.3785 1.3309 1.3581 0.0000 0.1125 0.0000 -0.2218 1.3240 0.0916 -9.3147 -0.5645 3.5700 3.0382 3.1014 3.4192 -2.6962 -0.6093 -0.4411 -0.1157 -0.0782 0.0000 0.0000 0.0000 0.0000 1.0625 1.6726 -0.5004 -0.1651 -0.6347 -0.4107 -0.9681 -0.9744 0.0006 1.3359 3.0302 19.1142 -0.0121 -0.3910 -0.5567 -0.5383 0.3888 -0.4361 -0.4544 -0.7860 0.0966 19.8243 1.1842 3.1427 0.0539 1.7024 0.5541 0.3078 -0.3134 0 0 1.9262 -0.0251 0.0000 -5.1532 0.0000 0.0459 -0.0554 0.3241 0.0876 0.2616 -0.7849 1.5733 -9.6016 -0.4025 -0.0407 -0.0419 -1.0884 -0.3555 -36.6325 244 -0.42072 -0.390476 -0.492501 -0.448087 -0.624193 -0.55 -0.642485 -0.553957 0.87779 14.8156 2.69568 14.5034 2.67438 -28.1762 -27.7456 0 182.921 14.835 -0.1177 -0.0572 -0.0837 -0.0554 RT0321TS020_3 244 -9.5936 1.3261 1.3565 0.0000 0.1033 0.0000 -0.2042 1.3007 0.0080 -9.5219 -0.5211 3.5402 3.1483 3.1312 3.4240 -2.4353 -0.5533 -0.3815 -0.1300 -0.1134 0.0000 0.0000 0.0000 0.0000 1.0854 1.7004 -0.4436 -0.1377 -0.5507 -0.3167 -0.9691 -0.9753 0.0006 1.0784 2.9795 18.7946 -0.0925 -0.4618 -0.5783 -0.5591 0.3013 -0.5316 -0.4512 -0.7828 0.0449 19.2868 0.6165 3.0575 0.0011 1.7229 0.5686 0.4476 -0.2605 0 0 1.8596 -0.0307 0.0000 -5.1244 0.0000 0.3451 -0.0818 0.3030 0.0080 0.4808 -0.7490 1.4919 -9.6574 -0.4212 -0.1293 -0.1645 -1.1539 -0.2578 -34.3753 244 -0.373478 -0.333333 -0.386788 -0.391061 -0.539727 -0.464286 -0.574733 -0.507812 0.893167 15.7355 2.75592 15.4288 2.73623 -24.8975 -24.3036 0 212.878 15.966 -0.1204 -0.0561 -0.0841 -0.0558 RT0321TS020_4 244 -9.4661 1.2577 1.2777 0.0000 0.1058 0.0000 -0.2438 1.3877 0.0159 -9.3466 -0.6067 3.6010 3.1402 3.1817 3.4549 -2.4933 -0.5622 -0.4094 -0.1176 -0.0849 0.0000 0.0000 0.0000 0.0000 1.0184 1.6836 -0.4915 -0.1611 -0.6335 -0.4094 -0.9683 -0.9746 0.0006 1.4837 3.0593 19.2980 -0.1055 -0.3889 -0.5031 -0.4986 0.3401 -0.4040 -0.3841 -0.8586 0.1630 19.9075 1.2723 3.1559 0.0019 1.7193 0.5459 0.3328 -0.3089 0 0 1.9572 -0.0252 0.0000 -5.1702 0.0000 0.0652 -0.0547 0.3802 0.0120 0.2919 -0.7251 1.6248 -9.5458 -0.4088 -0.0435 -0.0900 -1.1080 -0.3539 -36.5252 244 -0.444793 -0.414286 -0.538718 -0.505814 -0.646174 -0.564286 -0.648303 -0.598485 0.882822 16.2898 2.79054 15.9874 2.7718 -28.4836 -27.1416 0 182.009 15.451 -0.1206 -0.0558 -0.0867 -0.0548 RT0321TS020_5 244 -9.2669 1.2967 1.2731 0.0000 0.0887 0.0000 -0.2337 1.4055 0.0040 -9.0916 -0.5681 3.6148 3.1073 3.0966 3.4048 -2.7084 -0.6043 -0.4402 -0.1150 -0.0841 0.0000 0.0000 0.0000 0.0000 1.0719 1.6443 -0.4899 -0.1611 -0.6245 -0.4019 -0.9679 -0.9743 0.0006 1.3517 3.0333 19.1339 -0.0618 -0.4139 -0.5401 -0.5331 0.2722 -0.4732 -0.4492 -0.9761 0.0727 19.7354 1.0899 3.1286 0.0006 1.6809 0.5439 0.3656 -0.3055 0 0 1.9834 -0.0226 0.0000 -5.3356 0.0000 0.0782 -0.0525 0.3670 0.0040 0.3186 -0.7689 1.6673 -9.6255 -0.3941 -0.0160 0.0577 -1.1336 -0.3506 -35.2473 244 -0.398214 -0.385714 -0.505192 -0.445055 -0.589329 -0.55 -0.663789 -0.553957 0.90171 15.3038 2.7281 14.9005 2.70139 -26.6393 -25.5269 0 194.422 16.543 -0.1152 -0.062 -0.0847 -0.0558 RT0321TS105_1 226 -8.7251 1.4118 1.3951 0.4422 1.2482 0.0000 -0.0527 1.6060 1.7649 -9.0438 -0.9283 3.5748 3.6901 3.8974 3.9317 -1.1343 -0.2505 -0.1541 -0.0400 -0.0216 0.0000 1.0000 0.0000 0.0000 3.6072 1.7121 -0.4025 -0.1220 -0.5293 -0.3216 -2.6693 -2.6914 0.4882 4.4289 3.6782 23.2023 0.2942 0.3072 0.1938 0.1191 0.3746 0.0939 0.0874 0.5414 0.4571 22.9272 4.3404 3.6346 0.9214 1.7173 0.5308 0.6678 -0.2174 0 0 1.8694 -0.0162 201.0000 -0.9365 0.0000 0.3776 -0.0585 0.4488 0.5697 0.6465 -0.4303 1.5775 -8.5578 0.2044 0.2727 0.4661 -0.2998 -0.2364 -11.3577 226 -0.187507 -0.171429 -0.397249 -0.349515 -0.255059 -0.228571 -0.509014 -0.450704 0.936246 17.9897 2.8898 17.1641 2.84282 -20.9016 -19.9474 201 263.109 16.5895 -0.09925 -0.0451 -0.06905 -0.0428 RT0321TS239_1 202 -7.1315 0.8019 0.7839 0.1394 2.3087 0.0000 0.0565 1.4453 0.1912 -7.1873 -0.4518 4.0236 3.3581 3.8842 3.8690 -1.4020 -0.3267 -0.3267 -0.1210 -0.0737 0.0000 1.0000 0.0000 0.0000 3.2857 1.4379 -0.4059 -0.1238 -0.5459 -0.3496 -4.0034 -4.0296 0.4150 16.4274 7.7056 48.6068 0.1736 0.5137 0.1951 0.0896 0.3217 0.0940 0.0568 0.6592 0.5980 48.3524 20.7694 7.6653 0.0926 1.4392 0.4001 0.7125 -0.2263 0 0 1.7800 -0.0269 953.0000 -5.0788 1.0000 0.2681 -0.0460 0.5811 0.0040 0.6172 -0.4183 1.5386 -7.1713 0.3025 0.3117 0.4950 -0.4184 -0.2553 -9.7563 202 -0.178241 -0.152381 -0.326498 -0.304762 -0.277536 -0.228571 -0.326498 -0.304762 0.930153 40.1037 3.69147 40.0107 3.68915 -21.9262 -20.9864 953 323.526 17.794 -0.0824 -0.0394 -0.0598 -0.0403 RT0321TS239_2 204 -6.9562 0.8497 0.8568 0.1554 2.1832 0.0000 0.0236 1.5910 0.1793 -8.4462 -0.4689 4.0824 3.3860 3.9557 3.8830 -1.3823 -0.3308 -0.3308 -0.1195 -0.0692 0.0000 1.0000 0.0000 0.0000 3.5805 1.4387 -0.2596 -0.0869 -0.3142 -0.2142 -3.8786 -3.9051 0.4116 16.7832 7.8764 49.6841 0.2165 0.4868 0.0973 0.0083 0.1948 0.0682 0.0362 0.4470 0.4710 49.2336 21.1670 7.8050 0.0867 1.4224 0.3905 1.5333 -0.1039 0 0 1.9483 -0.0235 942.0000 -5.3867 1.0000 0.9269 -0.0409 0.7409 0.0000 1.4023 -0.4143 1.8334 -6.9243 0.4570 0.2237 0.6302 -0.3229 -0.1545 -0.8173 204 -0.199863 -0.17619 -0.436447 -0.355769 -0.311204 -0.264286 -0.436447 -0.355769 0.949498 41.2137 3.71877 41.1566 3.71738 -14.1393 -14.0183 942 331.33 17.794 -0.0824 -0.0394 -0.0598 -0.0403 RT0321TS239_3 205 -7.1076 0.9464 0.9457 0.1155 2.1635 0.0000 -0.0417 1.4786 0.1753 -6.6773 -0.4555 3.9939 3.4366 3.9758 3.8635 -1.2731 -0.3059 -0.3059 -0.1166 -0.0821 0.0000 1.0000 0.0000 0.0000 2.4163 1.4283 -0.3219 -0.1062 -0.4140 -0.2509 -3.8398 -3.8658 0.2652 20.5305 9.9222 62.5889 0.2289 0.4504 0.0143 -0.0194 0.3735 -0.0245 -0.0500 0.4053 0.4806 62.9791 26.5889 9.9840 0.0776 1.4244 0.3836 0.8984 -0.2067 0 0 1.8518 -0.0261 938.0000 -5.3585 1.0000 0.3966 -0.0396 0.4843 0.0080 0.7469 -0.3984 1.6945 -7.2032 0.4379 0.2019 0.6067 -0.3936 -0.2775 -10.0781 205 -0.209455 -0.2 -0.405199 -0.42 -0.326139 -0.3 -0.405199 -0.42 0.943615 38.1921 3.64263 38.0954 3.64009 -17.623 -16.7941 938 314.755 17.794 -0.0824 -0.0394 -0.0598 -0.0403 RT0321TS239_4 129 -4.5020 0.6993 0.6841 0.0120 5.0137 0.0000 -0.2149 0.7745 0.0478 -8.7490 -0.4405 2.4130 2.2765 2.5631 2.4305 -0.7629 -0.1725 -0.1725 -0.0982 -0.0860 0.0000 0.0000 0.0000 0.0000 3.3114 0.9042 -0.4109 -0.1355 -0.5532 -0.3543 -7.7631 -7.8004 0.3375 11.7329 5.7700 36.3973 -0.0233 0.3175 0.1311 0.1782 0.3416 0.0912 0.0999 0.4486 0.6066 36.7218 14.7107 5.8215 0.0129 0.8950 0.2592 0.3018 -0.3135 0 0 1.3280 -0.0244 1313.0000 -6.3667 0.0000 0.1807 -0.0602 0.1604 0.0000 0.1853 -0.2430 1.1863 -4.4940 0.8258 0.0963 0.2007 -0.2927 -0.3670 -18.7777 129 -0.136729 -0.119048 -0.382333 -0.409836 -0.212899 -0.178571 -0.382333 -0.409836 0.935705 8.28646 2.11462 8.26223 2.11169 -24.3852 -23.0525 1313 212.832 15.1455 -0.22505 -0.11575 -0.1624 -0.0951 RT0321TS239_5 184 -6.2709 0.7652 0.7921 0.1434 2.9711 0.0000 -0.1447 1.4039 0.1873 -6.1275 -0.4982 3.7385 3.0754 3.6124 3.5539 -1.1214 -0.2731 -0.2731 -0.0988 -0.0629 0.0000 1.0000 0.0000 0.0000 3.0512 1.3328 -0.3389 -0.1151 -0.4678 -0.3027 -4.9647 -4.9966 0.3640 18.6445 8.8336 55.7220 0.1487 0.3606 0.1740 0.1414 0.3912 0.0677 0.0603 0.5496 0.4809 55.8989 23.9629 8.8616 0.0847 1.3405 0.3553 0.8013 -0.1478 0 0 1.6776 -0.0280 1039.0000 -5.6704 1.0000 0.6942 -0.0393 0.4737 0.0000 0.7029 -0.3426 1.4447 -6.1833 0.7023 0.2118 0.4899 -0.3343 -0.1799 -4.9295 184 -0.17037 -0.147619 -0.413978 -0.360465 -0.265281 -0.221429 -0.413978 -0.360465 0.949692 32.1572 3.47064 32.0387 3.46694 -17.2131 -16.4183 1039 314.554 17.794 -0.0824 -0.0394 -0.0598 -0.0403 RT0321TS261_1 101 -3.0598 0.5216 0.5142 0.1195 5.9605 0.0000 -0.3212 1.0824 0.1275 -6.3745 -0.3452 2.4211 1.9561 2.3633 2.3157 -0.4831 -0.1057 -0.1057 -0.0264 -0.0098 0.0000 1.0000 0.0000 0.0000 3.6129 0.7855 -0.0186 -0.0059 -0.0151 0.0257 -8.1592 -8.2057 0.3060 18.1595 8.5735 54.0813 0.1282 0.5611 0.3917 0.3551 0.4740 0.3059 0.3090 0.7623 0.5544 54.3426 23.3411 8.6149 0.0638 0.7736 0.1983 1.2959 -0.0075 0 0 1.4650 -0.0059 1419.0000 -6.5501 1.0000 2.3857 -0.0058 0.5603 0.0000 1.2960 -0.1514 1.3523 -2.9801 1.9193 0.1813 0.4692 -0.1528 -0.0025 11.2556 101 -0.0919891 -0.0666667 -0.323158 -0.368421 -0.143235 -0.1 -0.323158 -0.368421 0.979555 18.1828 2.90048 18.0832 2.89499 -6.7623 -6.54506 1419 319.11 14.0645 -0.1902 -0.1006 -0.1295 -0.07835 RT0321TS464_2 200 -9.3466 1.3613 1.4265 0.6972 2.2847 0.0000 -0.1879 1.7085 2.6494 -9.3944 -1.5812 3.7280 3.8851 4.4289 4.2381 -0.9323 -0.1907 -0.0053 -0.0044 0.0000 0.0000 1.0000 0.0000 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16.0072 2.77304 -25.7172 -24.8545 0 248.939 19.517 -0.2395 -0.1159 -0.1524 -0.0936 T0321TS307_1u 240 -8.5020 1.3334 1.3372 0.0916 0.4920 0.0000 0.2513 1.5116 0.0916 -13.2271 -0.7995 5.1154 5.2738 6.0349 5.3024 -0.9350 -0.1889 -0.1889 -0.1014 -0.0655 0.0000 0.0000 0.0000 0.0000 3.5175 1.7814 -0.0042 -0.0000 -0.0061 0.0272 -9.6282 -9.6817 0.3966 14.2952 6.7569 42.6224 0.1227 0.5506 0.0887 0.0676 0.4223 0.0526 0.0229 0.5112 0.5476 42.9220 18.1461 6.8044 0.0321 1.8341 0.5525 1.2771 0.0000 0 0 1.2822 0.0000 961.0000 -2.4510 0.0000 0.4968 0.0000 0.2628 0.0000 1.2752 -0.3506 1.2790 -8.5020 0.7225 0.1424 0.2776 -0.3324 0.0000 -2.6745 240 -0.154363 -0.128571 -0.40233 -0.3375 -0.240357 -0.192857 -0.40233 -0.3375 0.914835 16.2462 2.78786 16.3205 2.79242 -23.873 -22.8312 961 254.742 20.228 -0.2405 -0.1073 -0.1464 -0.0888 T0321TS307_2 244 -10.9084 1.6715 1.6991 0.9960 0.4680 0.2402 0.5430 1.5201 4.7729 -10.6135 -1.0610 3.7214 3.6684 3.7451 4.2144 -0.9352 -0.1990 -0.1094 -0.0358 -0.0285 1.0000 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