# 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_meta01 + 0 * align_bonus_constraints_meta01 + 0 * non_contacts_constraints_meta01 + 0 * non_contacts_bonus_constraints_meta01 + 0 * rejected_constraints_meta01 + 0 * rejected_bonus_constraints_meta01 + 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_meta01 align_bonus_constraints_meta01 non_contacts_constraints_meta01 non_contacts_bonus_constraints_meta01 rejected_constraints_meta01 rejected_bonus_constraints_meta01 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 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 10N 10N 10N 10N 10N 10N 5N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 2iiuA 208 -8.4956 0.1903 0.1629 0.0000 0.2269 0.0000 -0.1343 1.2577 0.0044 -8.9381 -0.8181 3.2897 2.7408 2.8571 3.1078 -2.7980 -0.7527 -0.6036 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 1.3377 1.4556 -0.1098 -0.0418 -0.1030 -0.0021 -2.5679 -2.5785 0.4423 13.2896 6.3509 38.6847 -0.4350 -0.4368 -0.8648 -0.8967 -0.9622 -0.8880 -0.9401 -0.7909 -0.6319 38.3741 16.4499 6.2999 -0.0011 1.4965 0.4734 0.0031 -0.3464 0 0 1.1201 -0.0939 -0.0257 -0.3517 0 0 0.8545 -0.1259 201.0000 -6.0179 0.0000 0 -0.0631 -1.0104 0.0044 0.5097 -0.9558 1.5143 -9.3717 -0.5839 -0.6731 -0.3883 -1.7212 -0.2320 -48.9415 208 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 0.0000 0.0000 -7.0000 0.0000 -7.0000 -100.0000 -100.0000 201.0000 -895.0000 T0365TS024_3-scwrl 208 -9.6549 0.2249 0.2787 0.1062 0.2686 0.0223 -0.0388 1.4401 0.7522 -10.1150 -0.8248 3.6536 3.1124 3.0328 3.4370 -2.6426 -0.6819 -0.5884 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 3.8770 1.6816 -0.1335 -0.0543 -0.1395 -0.0308 -0.9746 -0.9768 0.3535 3.5538 3.4844 21.2239 -0.4572 -0.4840 -0.8433 -0.8460 -0.9040 -0.7758 -0.8496 -0.7578 -0.7526 20.8101 2.9832 3.4164 0.3069 1.7280 0.5490 -0.4501 -0.5938 0 0 1.0218 -0.1737 -0.4853 -0.6119 0 0 0.6656 -0.2330 0.0000 -5.7831 0.0000 0 -0.0793 -0.9538 0.4469 0.3907 -0.8894 1.4900 -10.6549 -0.6874 -0.6414 -0.4501 -1.7042 -0.3080 -53.4458 208 -0.7755 -0.7315 -0.8714 -0.8634 -0.8892 -0.8457 -0.9120 -0.9308 0.4892 3.5933 1.2791 2.7461 1.0102 -67.1875 -62.6549 0.0000 -154.7846 T0365TS640_1-scwrl 207 -9.2920 -0.0114 0.0326 0.0487 0.2650 0.0000 -0.0680 1.3801 0.5664 -9.8319 -0.7943 3.5802 2.9785 3.0006 3.4252 -3.1749 -0.8064 -0.7157 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 3.4059 1.6296 -0.1234 -0.0463 -0.1267 -0.0129 -1.4545 -1.4587 0.3955 15.5948 7.3202 44.5889 -0.4704 -0.4890 -0.9126 -0.8813 -0.9575 -0.8586 -0.8831 -0.7481 -0.7741 44.3226 19.6232 7.2765 0.2459 1.6787 0.5344 -0.3601 -0.5385 0 0 1.0173 -0.1765 -0.4092 -0.5627 0 0 0.6740 -0.2337 37.0000 -6.3594 0.0000 0 -0.0738 -1.0320 0.3717 0.3278 -0.9115 1.5103 -10.3097 -0.7935 -0.6117 -0.4037 -1.8108 -0.3314 -54.9187 207 -0.7976 -0.7685 -0.9173 -0.8737 -0.8966 -0.8686 -0.9320 -0.9157 0.5121 3.6022 1.2815 2.8274 1.0394 -64.0625 -60.1421 37.0000 -149.7238 T0365TS024_1-scwrl 208 -9.5133 0.3211 0.3464 0.0796 0.2743 0.0127 0.0176 1.4206 0.5885 -10.0531 -0.8255 3.6075 2.9926 3.0296 3.3874 -2.5900 -0.6687 -0.5842 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.2723 1.6718 -0.1275 -0.0518 -0.1319 -0.0248 -0.9748 -0.9770 0.3785 2.8521 3.3356 20.3180 -0.5007 -0.4057 -0.8333 -0.8468 -0.8848 -0.7856 -0.8412 -0.6164 -0.8012 19.9876 2.1063 3.2814 0.2647 1.6903 0.5333 -0.4142 -0.5797 0 0 1.0291 -0.1796 -0.4645 -0.6058 0 0 0.6785 -0.2378 0.0000 -5.5273 0.0000 0 -0.0765 -0.9567 0.3805 0.3271 -0.8761 1.5055 -10.5752 -0.6859 -0.6557 -0.4427 -1.7135 -0.3421 -55.2392 208 -0.7706 -0.7407 -0.9123 -0.8649 -0.8869 -0.8457 -0.9322 -0.9136 0.5018 3.5977 1.2803 2.7834 1.0237 -64.6635 -60.1816 0.0000 -149.1823 T0365TS025_2-scwrl 208 -9.4690 0.0167 0.0576 0.0575 0.2528 0.0060 -0.0346 1.4134 0.6283 -9.9204 -0.7929 3.6572 3.0545 3.0417 3.4772 -3.1754 -0.8056 -0.7150 -0.0076 0.0000 1.0000 0.0000 0.0000 0.0000 3.4515 1.6749 -0.1234 -0.0463 -0.1267 -0.0129 -0.9755 -0.9774 0.3202 2.9407 3.3541 20.4305 -0.4675 -0.5124 -0.9126 -0.8813 -0.9575 -0.8586 -0.8831 -0.7626 -0.8110 20.0112 2.1317 3.2853 0.2732 1.7056 0.5440 -0.3572 -0.5385 0 0 1.0390 -0.1765 -0.4072 -0.5627 0 0 0.6901 -0.2336 0.0000 -6.1033 0.0000 0 -0.0737 -1.0320 0.4071 0.3273 -0.9115 1.5105 -10.4513 -0.7937 -0.6116 -0.4231 -1.8281 -0.3315 -55.3682 208 -0.7976 -0.7685 -0.9183 -0.8737 -0.8966 -0.8686 -0.9329 -0.9157 0.5134 3.6519 1.2952 2.8585 1.0503 -64.1827 -60.2490 0.0000 -148.9579 T0365TS050_1-scwrl 208 -9.4690 0.0167 0.0576 0.0575 0.2528 0.0060 -0.0346 1.4134 0.6283 -9.9204 -0.7929 3.6572 3.0545 3.0417 3.4772 -3.1754 -0.8056 -0.7150 -0.0076 0.0000 1.0000 0.0000 0.0000 0.0000 3.4515 1.6749 -0.1234 -0.0463 -0.1267 -0.0129 -0.9755 -0.9774 0.3202 2.9407 3.3541 20.4305 -0.4675 -0.5124 -0.9126 -0.8813 -0.9575 -0.8586 -0.8831 -0.7626 -0.8110 20.0112 2.1317 3.2853 0.2732 1.7056 0.5440 -0.3572 -0.5385 0 0 1.0390 -0.1765 -0.4072 -0.5627 0 0 0.6901 -0.2336 0.0000 -6.1033 0.0000 0 -0.0737 -1.0320 0.4071 0.3273 -0.9115 1.5105 -10.4513 -0.7937 -0.6116 -0.4231 -1.8281 -0.3315 -55.3682 208 -0.7976 -0.7685 -0.9183 -0.8737 -0.8966 -0.8686 -0.9329 -0.9157 0.5134 3.6519 1.2952 2.8585 1.0503 -64.1827 -60.2490 0.0000 -148.9579 T0365TS024_4-scwrl 208 -9.6637 0.3706 0.3856 0.1903 0.2857 0.0171 0.1009 1.4175 0.7788 -10.0177 -0.8101 3.6297 3.0279 3.0050 3.4206 -2.4044 -0.6075 -0.5229 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 5.5991 1.6652 -0.1345 -0.0542 -0.1388 -0.0282 -0.9752 -0.9772 0.5442 3.4436 3.4606 21.0793 -0.4774 -0.3228 -0.7659 -0.6830 -0.7866 -0.7614 -0.7513 -0.5678 -0.7358 20.6270 2.7902 3.3864 0.2751 1.7130 0.5269 -0.4808 -0.5984 0 0 1.0224 -0.1690 -0.5195 -0.6213 0 0 0.6643 -0.2255 0.0000 -4.9631 0.0000 0 -0.0815 -0.8523 0.3850 0.3679 -0.8540 1.4958 -10.5841 -0.6613 -0.6914 -0.4847 -1.6505 -0.3122 -53.5158 208 -0.7239 -0.6944 -0.9096 -0.8523 -0.8396 -0.8000 -0.9330 -0.9091 0.5071 3.5519 1.2675 2.8488 1.0469 -67.0673 -62.1033 0.0000 -145.8161 T0365TS025_1-scwrl 208 -9.6283 0.3430 0.3361 0.1062 0.2863 0.0225 0.0549 1.4283 0.5265 -10.0442 -0.7964 3.6419 3.0626 3.0337 3.3873 -2.2312 -0.6027 -0.5411 -0.0031 0.0000 1.0000 0.0000 0.0000 0.0000 4.1377 1.6758 -0.1228 -0.0474 -0.1264 -0.0180 -0.9746 -0.9769 0.4113 3.0288 3.3725 20.5429 -0.4539 -0.4899 -0.8831 -0.8798 -0.9310 -0.8041 -0.8460 -0.7170 -0.8141 20.1182 2.2472 3.3028 0.1836 1.7054 0.5425 -0.3648 -0.5643 0 0 1.0411 -0.1850 -0.4220 -0.5932 0 0 0.6941 -0.2426 0.0000 -5.1598 0.0000 0 -0.0739 -0.9762 0.2876 0.3240 -0.8584 1.5220 -10.4867 -0.6368 -0.5762 -0.4225 -1.6446 -0.3528 -54.1620 208 -0.7690 -0.7454 -0.9173 -0.8895 -0.8957 -0.8629 -0.9276 -0.9152 0.5254 3.8371 1.3447 3.0724 1.1225 -63.4615 -58.5090 0.0000 -138.2298 T0365TS125_1-scwrl 208 -9.6018 0.2858 0.3047 0.3009 0.2217 0.0320 0.0883 1.4715 1.2168 -9.9115 -0.7860 3.6035 3.1223 3.1206 3.4757 -2.4362 -0.6388 -0.5446 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 7.6414 1.6548 -0.1267 -0.0492 -0.1294 -0.0191 -0.9739 -0.9764 1.2604 27.8498 15.5767 94.8810 -0.4524 -0.4910 -0.7610 -0.7424 -0.7936 -0.7075 -0.7504 -0.7802 -0.6767 94.8027 36.3651 15.5639 0.5090 1.7053 0.5416 -0.4065 -0.5619 0 0 1.0388 -0.1647 -0.4426 -0.5803 0 0 0.6833 -0.2213 0.0000 -4.4711 0.0000 0 -0.0783 -0.8515 0.5221 0.4016 -0.8584 1.5122 -10.4956 -0.6498 -0.5770 -0.4041 -1.6771 -0.3101 -51.5069 208 -0.7508 -0.7083 -0.8957 -0.8315 -0.8477 -0.8114 -0.9444 -0.8931 0.5255 3.9283 1.3682 2.9568 1.0841 -65.2644 -60.7949 0.0000 -134.8347 T0365TS125_1u-scwrl 208 -9.6018 0.2858 0.3047 0.3009 0.2217 0.0320 0.0883 1.4715 1.2168 -9.9115 -0.7860 3.6035 3.1223 3.1206 3.4757 -2.4362 -0.6388 -0.5446 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 7.6414 1.6548 -0.1267 -0.0492 -0.1294 -0.0191 -0.9739 -0.9764 1.2604 27.8498 15.5767 94.8810 -0.4524 -0.4910 -0.7610 -0.7424 -0.7936 -0.7075 -0.7504 -0.7802 -0.6767 94.8027 36.3651 15.5639 0.5090 1.7053 0.5416 -0.4065 -0.5619 0 0 1.0388 -0.1647 -0.4426 -0.5803 0 0 0.6833 -0.2213 0.0000 -4.4711 0.0000 0 -0.0783 -0.8515 0.5221 0.4016 -0.8584 1.5122 -10.4956 -0.6498 -0.5770 -0.4041 -1.6771 -0.3101 -51.5069 208 -0.7508 -0.7083 -0.8957 -0.8315 -0.8477 -0.8114 -0.9444 -0.8931 0.5255 3.9283 1.3682 2.9568 1.0841 -65.2644 -60.7949 0.0000 -134.8347 T0365TS568_1-scwrl 208 -9.7522 0.4182 0.4188 0.0221 0.4484 0.0623 0.0254 1.4267 0.4823 -10.0265 -0.8190 3.6240 2.9985 3.0300 3.3798 -2.1517 -0.5743 -0.5106 -0.0026 0.0000 1.0000 0.0000 0.0000 0.0000 2.5583 1.7161 -0.1231 -0.0473 -0.1269 -0.0180 -0.9746 -0.9769 0.2443 3.0493 3.3769 20.5691 -0.4542 -0.4177 -0.8822 -0.8764 -0.9430 -0.7751 -0.8235 -0.7015 -0.7052 20.1795 2.3131 3.3129 0.1939 1.7018 0.5412 -0.3534 -0.5473 0 0 1.0438 -0.1806 -0.4086 -0.5751 0 0 0.6963 -0.2376 0.0000 -5.0313 0.0000 0 -0.0735 -0.9761 0.3097 0.3388 -0.8584 1.5254 -10.4425 -0.6153 -0.5115 -0.4442 -1.6030 -0.3441 -52.8335 208 -0.7627 -0.7361 -0.9245 -0.8736 -0.8981 -0.8629 -0.9756 -0.9264 0.5508 3.9065 1.3626 3.0880 1.1275 -63.4615 -58.4752 0.0000 -131.7264 T0365TS020_4-scwrl 208 -9.1681 0.3882 0.4284 0.0000 0.1174 0.0068 -0.0960 1.3063 0.0973 -9.7434 -0.7711 3.5328 3.0252 3.0066 3.2999 -2.8687 -0.7185 -0.6092 -0.0050 0.0000 1.0000 0.0000 0.0000 0.0000 0.5714 1.5838 -0.1146 -0.0394 -0.1167 0.0018 -0.9743 -0.9770 0.0006 12.4514 6.0312 36.7374 -0.4626 -0.6194 -0.9381 -0.9228 -0.9952 -0.8941 -0.9340 -0.9938 -0.9061 36.6004 15.4078 6.0087 0.0314 1.6393 0.5290 -0.2119 -0.4288 0 0 1.1152 -0.1282 -0.2524 -0.4481 0 0 0.7870 -0.1697 0.0000 -6.4513 0.0000 0 -0.0663 -1.0353 0.0752 0.4368 -0.9248 1.5526 -10.1504 -0.6451 -0.5698 -0.4351 -1.6547 -0.2664 -50.2385 208 -0.7966 -0.7639 -0.8893 -0.8549 -0.8938 -0.8514 -0.9309 -0.9085 0.5462 3.7773 1.3290 3.1662 1.1525 -61.8990 -58.0351 0.0000 -130.6821 T0365TS046_4-scwrl 205 -9.2832 0.0933 0.1198 0.0398 0.2264 0.0000 -0.0667 1.3073 0.6637 -9.5221 -0.7929 3.3848 2.8490 2.9084 3.2895 -2.2074 -0.6821 -0.6070 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 2.3040 1.5664 -0.1161 -0.0431 -0.1166 -0.0007 -2.1653 -2.1729 0.4059 20.9346 10.1723 61.9618 -0.3191 -0.4580 -0.9146 -0.9088 -0.9367 -0.8420 -0.9348 -0.7652 -0.7576 62.3818 27.1492 10.2413 0.2881 1.6029 0.5170 -0.2588 -0.5019 0 0 1.0177 -0.1699 -0.3161 -0.5296 0 0 0.7049 -0.2225 91.0000 -6.4938 0.0000 0 -0.0745 -1.0056 0.4248 0.3416 -0.8761 1.5226 -10.2035 -0.6807 -0.4335 -0.2999 -1.7760 -0.3207 -50.9423 205 -0.7657 -0.7546 -0.9005 -0.8624 -0.8883 -0.8629 -0.9183 -0.9042 0.5740 3.6129 1.2845 2.8759 1.0564 -63.3413 -58.5157 91.0000 -130.3074 T0365TS601_5-scwrl 208 -9.5487 0.4301 0.4316 0.2212 0.1836 0.0580 0.0600 1.3269 0.9558 -9.9646 -0.8639 3.5257 2.9450 2.9801 3.3009 -1.8241 -0.5056 -0.4038 -0.0064 0.0000 1.0000 0.0000 0.0000 0.0000 2.4824 1.6118 -0.1231 -0.0487 -0.1266 -0.0189 -0.9725 -0.9761 0.2415 2.5885 3.2811 19.9861 -0.4410 -0.2327 -0.6140 -0.6468 -0.6969 -0.5557 -0.6476 -0.7571 -0.5548 19.7900 1.8920 3.2490 0.4285 1.6269 0.5210 -0.2273 -0.4321 0 0 1.0824 -0.1569 -0.2664 -0.4471 0 0 0.7440 -0.2090 0.0000 -4.2724 0.0000 0 -0.0695 -0.7035 0.4336 0.4098 -0.8717 1.5405 -10.5310 -0.4935 -0.5335 -0.4093 -1.4440 -0.2811 -47.3239 208 -0.7363 -0.6991 -0.8099 -0.8075 -0.8434 -0.8000 -0.9002 -0.8750 0.5366 3.5114 1.2560 2.7709 1.0192 -64.4231 -60.1988 0.0000 -129.5807 T0365TS020_5-scwrl 208 -9.0885 0.3254 0.3437 0.0000 0.1210 0.0000 -0.0677 1.4045 0.1239 -9.3894 -0.6332 3.6333 2.9713 3.0179 3.4290 -2.9682 -0.7609 -0.6446 -0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.5489 1.5922 -0.1058 -0.0365 -0.1092 0.0015 -0.9778 -0.9787 0.0006 8.4239 4.7057 28.6633 -0.3737 -0.6044 -0.9177 -0.8502 -0.9015 -0.8725 -0.8887 -0.9950 -0.7968 28.7236 10.0715 4.7156 0.0520 1.6648 0.5318 -0.0815 -0.4151 0 0 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