# 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 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 2ho4A 251 -9.6988 1.2255 1.1915 0.0000 0.5732 0.0000 -0.3079 1.3397 0.0347 -9.7606 -1.0085 3.3217 3.0177 2.9086 3.0980 -2.6010 -0.6060 -0.3692 -0.1339 -0.1142 0.0000 0.0000 0.0000 0.0000 2.2985 1.6061 -0.4720 -0.2005 -0.5368 -0.4048 -1.5871 -1.5902 0.2809 1.6321 3.0886 19.6879 -0.3606 -0.6428 -0.6204 -0.6346 0.3039 -0.6293 -0.6527 -1.0105 -0.1118 21.2489 2.4479 3.3335 -0.0162 1.6629 0.5253 -0.5372 -0.6291 0 0 0.2895 -0.2966 60.0000 -3.6339 0.0000 -0.1802 -0.1021 0.2389 0.0193 0.2494 -0.8263 1.4432 -10.0463 -0.5692 -0.4596 -0.4218 -1.2998 -0.4609 -52.7293 251 -1 -1 -1 -1 -1 -1 -1 -1 0 0 -7 0 -7 -100 -100 60 -895 T0341TS020_2-scwrl 251 -9.9073 1.2227 1.2245 0.0039 0.1353 0.0029 -0.2659 1.3590 0.1776 -9.7066 -0.9645 3.4145 3.1484 3.0204 3.2113 -2.3712 -0.5467 -0.3772 -0.1311 -0.0949 1.0000 0.0000 0.0000 0.0000 0.9557 1.6592 -0.4742 -0.1939 -0.5418 -0.4044 -0.9806 -0.9811 0.0006 0.5385 2.8726 18.3106 -0.3456 -0.6017 -0.5886 -0.6220 0.3083 -0.5631 -0.6323 -1.1051 -0.0381 18.8806 -0.0014 2.9620 0.0801 1.6779 0.5387 -0.6190 -0.6709 0 0 0.0773 -0.4059 0.0000 -5.0495 0.0000 -0.2070 -0.1113 0.3898 0.1467 0.2497 -0.7645 1.4546 -10.1544 -0.5926 -0.4322 -0.4281 -1.2849 -0.4573 -51.4877 251 -0.644912 -0.593458 -0.748077 -0.658031 -0.825642 -0.75 -0.850245 -0.755556 0.32586 2.96429 1.08664 2.1458 0.763514 -77.1912 -72.9967 0 -188.117 T0341TS020_4 251 -9.8996 1.2341 1.2628 0.0039 0.1439 0.0026 -0.2739 1.3609 0.0077 -9.7220 -0.9664 3.4234 3.1756 3.0494 3.2452 -2.4752 -0.5643 -0.3723 -0.1331 -0.0984 1.0000 0.0000 0.0000 0.0000 0.9559 1.6542 -0.4740 -0.1937 -0.5408 -0.4030 -0.9806 -0.9810 0.0006 0.5445 2.8738 18.3183 -0.4033 -0.6099 -0.6030 -0.6223 0.2897 -0.5443 -0.6061 -1.1262 -0.0466 18.9128 0.0302 2.9670 0.0006 1.6770 0.5397 -0.6219 -0.6758 0 0 0.0970 -0.3969 0.0000 -5.0942 0.0000 -0.2361 -0.1114 0.3675 0.0000 0.2551 -0.7838 1.4582 -10.1622 -0.6035 -0.4265 -0.4592 -1.2730 -0.4532 -51.7826 251 -0.638649 -0.602804 -0.700842 -0.654822 -0.825746 -0.757353 -0.83542 -0.762963 0.330026 3.09168 1.12871 2.20007 0.788489 -77.7888 -73.5846 0 -183.879 T0341TS020_2 251 -9.9073 1.2227 1.2245 0.0039 0.1353 0.0029 -0.2659 1.3599 0.0116 -9.7066 -0.9619 3.4213 3.1228 3.0217 3.2353 -2.5110 -0.5787 -0.3772 -0.1311 -0.0949 1.0000 0.0000 0.0000 0.0000 0.9557 1.6592 -0.4747 -0.1950 -0.5423 -0.4052 -0.9806 -0.9810 0.0006 0.5147 2.8678 18.2801 -0.3466 -0.6017 -0.5984 -0.6319 0.3011 -0.5529 -0.6201 -1.1051 -0.0381 18.8519 -0.0295 2.9575 0.0015 1.6779 0.5418 -0.6220 -0.6741 0 0 0.0763 -0.4071 0.0000 -4.9198 0.0000 -0.2085 -0.1115 0.3971 0.0039 0.2477 -0.7915 1.4553 -10.1544 -0.5890 -0.4322 -0.4457 -1.2849 -0.4598 -52.1229 251 -0.630099 -0.598131 -0.695406 -0.64 -0.825642 -0.75 -0.850245 -0.755556 0.32586 3.00213 1.09932 2.1458 0.763514 -77.1912 -72.9967 0 -183.63 T0341TS020_4-scwrl 251 -9.8996 1.2341 1.2628 0.0039 0.1439 0.0026 -0.2739 1.3604 0.1351 -9.5985 -0.9729 3.4195 3.1767 3.0318 3.2349 -2.4139 -0.5499 -0.3723 -0.1331 -0.0984 1.0000 0.0000 0.0000 0.0000 0.9559 1.6542 -0.4734 -0.1927 -0.5403 -0.4021 -0.9806 -0.9810 0.0006 0.5664 2.8781 18.3462 -0.4022 -0.6099 -0.6073 -0.6285 0.3195 -0.5573 -0.6296 -1.1262 -0.0466 18.9200 0.0373 2.9682 0.0637 1.6770 0.5397 -0.6196 -0.6734 0 0 0.0985 -0.3953 0.0000 -5.0453 0.0000 -0.2340 -0.1106 0.3776 0.1158 0.2573 -0.7799 1.4582 -10.1853 -0.6006 -0.4265 -0.4623 -1.2730 -0.4505 -51.4690 251 -0.617477 -0.584112 -0.704164 -0.647668 -0.825746 -0.757353 -0.83542 -0.762963 0.330026 3.05123 1.11555 2.20007 0.788489 -77.7888 -73.5846 0 -182.155 T0341TS020_1-scwrl 251 -10.0927 1.2147 1.2456 0.0077 0.1506 0.0053 -0.2640 1.3489 0.1351 -9.8147 -0.9990 3.4232 3.1176 3.0574 3.2391 -2.3317 -0.5336 -0.3768 -0.1128 -0.0802 1.0000 0.0000 0.0000 0.0000 0.9756 1.6707 -0.4728 -0.1970 -0.5397 -0.4086 -0.9799 -0.9807 0.0006 0.7060 2.9060 18.5236 -0.3599 -0.6462 -0.6178 -0.6411 0.2541 -0.6136 -0.6488 -1.0733 -0.1056 19.0477 0.1644 2.9882 0.0483 1.7171 0.5448 -0.6343 -0.6764 0 0 0.1114 -0.3832 0.0000 -5.0478 0.0000 -0.1706 -0.1080 0.3177 0.0849 0.2517 -0.7529 1.4648 -10.2162 -0.5875 -0.4331 -0.4516 -1.3145 -0.4596 -52.2742 251 -0.605658 -0.574766 -0.697164 -0.643979 -0.820512 -0.75 -0.789139 -0.73913 0.339845 3.04001 1.11186 2.22666 0.800503 -77.6892 -73.3193 0 -177.175 T0341TS020_3-scwrl 251 -10.0695 1.2577 1.2891 0.0039 0.1461 0.0079 -0.2452 1.3577 0.1737 -9.7606 -0.9921 3.4010 3.1529 3.0632 3.2035 -2.4127 -0.5631 -0.3833 -0.1232 -0.1002 1.0000 0.0000 0.0000 0.0000 0.9930 1.6788 -0.4761 -0.1973 -0.5422 -0.4088 -0.9803 -0.9809 0.0006 0.5582 2.8765 18.3358 -0.3685 -0.5882 -0.6743 -0.6950 0.2162 -0.6827 -0.7156 -1.0397 -0.1391 18.8820 -0.0000 2.9622 0.0914 1.6811 0.5467 -0.6287 -0.6726 0 0 0.0657 -0.4143 0.0000 -5.0703 0.0000 -0.2061 -0.1120 0.3121 0.1351 0.2486 -0.7838 1.4513 -10.3552 -0.5943 -0.4673 -0.4895 -1.2857 -0.4541 -52.7343 251 -0.625039 -0.579439 -0.728101 -0.62 -0.847801 -0.757353 -0.852798 -0.746377 0.358489 2.96302 1.08621 2.17155 0.77544 -76.6932 -72.0359 0 -175.423 T0341TS020_1 251 -10.0927 1.2147 1.2456 0.0077 0.1506 0.0053 -0.2640 1.3513 0.0077 -9.8069 -1.0005 3.4266 3.1339 3.0751 3.2506 -2.5647 -0.5843 -0.3768 -0.1128 -0.0802 1.0000 0.0000 0.0000 0.0000 0.9756 1.6707 -0.4732 -0.1979 -0.5402 -0.4097 -0.9799 -0.9807 0.0006 0.7244 2.9096 18.5469 -0.3616 -0.6462 -0.6212 -0.6438 0.2659 -0.6061 -0.6393 -1.0733 -0.1056 19.0732 0.1900 2.9922 0.0011 1.7171 0.5487 -0.6374 -0.6794 0 0 0.1114 -0.3835 0.0000 -4.9304 0.0000 -0.1735 -0.1085 0.3167 0.0000 0.2508 -0.8031 1.4651 -10.1853 -0.5823 -0.4331 -0.4513 -1.3145 -0.4610 -52.7402 251 -0.638346 -0.593458 -0.626902 -0.622549 -0.820512 -0.75 -0.789139 -0.73913 0.339845 3.08552 1.12672 2.22666 0.800503 -77.6892 -73.3193 0 -174.64 T0341TS020_3 251 -10.0695 1.2577 1.2891 0.0039 0.1461 0.0079 -0.2452 1.3560 0.0077 -9.8224 -0.9988 3.4065 3.1088 3.0415 3.2114 -2.6119 -0.6028 -0.3833 -0.1232 -0.1002 1.0000 0.0000 0.0000 0.0000 0.9930 1.6788 -0.4766 -0.1982 -0.5427 -0.4097 -0.9803 -0.9808 0.0006 0.5897 2.8828 18.3759 -0.3578 -0.5882 -0.6857 -0.6954 0.2334 -0.6736 -0.7060 -1.0397 -0.1391 18.9062 0.0237 2.9660 0.0007 1.6811 0.5510 -0.6314 -0.6752 0 0 0.0647 -0.4154 0.0000 -4.8934 0.0000 -0.2028 -0.1131 0.3124 0.0000 0.2485 -0.8185 1.4511 -10.3166 -0.5959 -0.4673 -0.4944 -1.2857 -0.4545 -53.1735 251 -0.632525 -0.593458 -0.675802 -0.616505 -0.847801 -0.757353 -0.852798 -0.746377 0.358489 2.98514 1.09365 2.17155 0.77544 -76.6932 -72.0359 0 -173.448 T0341TS020_5-scwrl 251 -9.9691 1.1925 1.2171 0.0077 0.1503 0.0050 -0.2836 1.3448 0.0618 -9.6525 -1.0242 3.4069 3.1388 3.0518 3.2305 -2.3157 -0.5240 -0.3752 -0.1217 -0.0970 1.0000 0.0000 0.0000 0.0000 0.9896 1.6603 -0.4721 -0.1939 -0.5392 -0.4030 -0.9802 -0.9808 0.0006 0.5586 2.8766 18.3363 -0.3343 -0.6171 -0.6547 -0.6776 0.2339 -0.6176 -0.6830 -1.0968 -0.1139 18.9023 0.0199 2.9654 0.0155 1.6761 0.5570 -0.6242 -0.6712 0 0 0.0938 -0.3923 0.0000 -5.0797 0.0000 -0.2517 -0.1110 0.3084 0.0502 0.2537 -0.7529 1.4570 -10.2703 -0.6397 -0.4297 -0.4647 -1.3132 -0.4545 -52.2969 251 -0.618735 -0.584112 -0.725279 -0.661376 -0.844872 -0.772059 -0.810738 -0.76087 0.351117 3.17193 1.15434 2.39876 0.874951 -74.9004 -70.8323 0 -170.219 T0341TS027_4 251 -9.9923 1.1197 1.1306 0.0039 0.2386 0.0079 -0.2071 1.3713 0.0077 -10.0849 -0.9889 3.4250 3.1475 3.0124 3.2173 -2.5581 -0.5807 -0.4121 -0.1290 -0.1071 1.0000 0.0000 0.0000 0.0000 1.4630 1.6509 -0.4844 -0.2043 -0.5482 -0.4166 -0.9800 -0.9809 0.1305 0.5172 2.8683 18.2833 -0.3732 -0.5144 -0.5566 -0.6210 0.3406 -0.6119 -0.6340 -0.8811 -0.0553 18.8669 -0.0148 2.9598 0.0021 1.7246 0.5513 -0.7321 -0.7655 0 0 0.0171 -0.4414 0.0000 -3.0139 0.0000 -0.2357 -0.1100 0.2778 0.0000 0.2428 -0.7954 1.4411 -10.3398 -0.5697 -0.4793 -0.4732 -1.2999 -0.4599 -53.4899 251 -0.65558 -0.626168 -0.813379 -0.67 -0.86508 -0.801471 -0.885521 -0.77305 0.376001 3.18141 1.15732 2.46251 0.90118 -72.8088 -68.2935 0 -169.868 T0341TS020_5 251 -9.9691 1.1925 1.2171 0.0077 0.1503 0.0050 -0.2836 1.3459 0.0077 -9.7143 -0.9966 3.4087 3.1258 3.0577 3.2494 -2.5453 -0.5753 -0.3752 -0.1217 -0.0970 1.0000 0.0000 0.0000 0.0000 0.9896 1.6603 -0.4727 -0.1949 -0.5397 -0.4040 -0.9802 -0.9808 0.0006 0.5299 2.8708 18.2996 -0.3407 -0.6171 -0.6896 -0.6884 0.2152 -0.6283 -0.6839 -1.0968 -0.1139 18.8935 0.0112 2.9640 0.0009 1.6761 0.5495 -0.6272 -0.6742 0 0 0.0947 -0.3913 0.0000 -4.9913 0.0000 -0.2528 -0.1107 0.3139 0.0000 0.2513 -0.8069 1.4581 -10.3166 -0.6259 -0.4297 -0.4589 -1.3132 -0.4573 -52.8081 251 -0.63261 -0.598131 -0.696365 -0.633663 -0.844872 -0.772059 -0.810738 -0.76087 0.351117 3.20822 1.16572 2.39876 0.874951 -74.9004 -70.8323 0 -168.384 T0341TS027_4-scwrl 251 -9.9923 1.1197 1.1306 0.0039 0.2386 0.0079 -0.2071 1.3704 0.2278 -10.1081 -0.9924 3.4157 3.1368 3.0248 3.2055 -2.3188 -0.5231 -0.4121 -0.1290 -0.1071 1.0000 0.0000 0.0000 0.0000 1.4630 1.6509 -0.4847 -0.2046 -0.5485 -0.4180 -0.9800 -0.9808 0.1305 0.5027 2.8654 18.2648 -0.3684 -0.5144 -0.5566 -0.6065 0.3339 -0.6126 -0.6257 -0.8811 -0.0553 18.8589 -0.0227 2.9586 0.0758 1.7246 0.5539 -0.7364 -0.7697 0 0 0.0155 -0.4427 0.0000 -3.9724 0.0000 -0.2348 -0.1106 0.2713 0.1467 0.2402 -0.7181 1.4411 -10.3707 -0.5526 -0.4793 -0.4774 -1.2999 -0.4621 -53.0031 251 -0.609225 -0.584112 -0.845342 -0.694444 -0.86508 -0.801471 -0.885521 -0.77305 0.376001 3.18732 1.15918 2.46251 0.90118 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3.3797 3.0861 2.9981 3.2310 -2.2202 -0.5322 -0.3816 -0.1315 -0.1177 0.0000 0.0000 0.0000 0.0000 2.9910 1.6612 -0.4680 -0.1958 -0.5400 -0.4110 -1.3102 -1.3122 0.3600 6.7602 4.2471 27.0726 -0.2257 -0.4580 -0.5057 -0.5704 0.4023 -0.5291 -0.5717 -0.9536 -0.0200 26.0978 6.9603 4.0942 0.0549 1.6959 0.5565 -0.6079 -0.6755 0 0 0.1981 -0.3488 35.0000 -2.0263 0.0000 -0.2211 -0.1142 0.3560 0.1853 0.2927 -0.7645 1.4438 -10.4402 -0.4727 -0.4081 -0.4190 -1.2666 -0.4382 -50.3414 247 -0.595132 -0.560748 -0.792097 -0.628272 -0.874202 -0.75 -0.868709 -0.766917 0.387562 3.38631 1.21974 2.7986 1.02912 -68.1275 -63.2701 35 -141.732 T0341TS307_1u 243 -9.5212 1.0109 1.0380 0.0772 0.6614 0.0000 -0.1683 1.2909 0.4942 -12.2085 -0.7455 4.3461 4.5800 5.2244 4.5994 -1.6149 -0.3851 -0.3814 -0.1320 -0.1125 0.0000 0.0000 0.0000 0.0000 3.6031 1.6019 -0.0035 -0.0007 -0.0025 0.0664 -9.6686 -9.7197 0.3580 10.4818 5.3419 34.0510 -0.2026 -0.3593 -0.4313 -0.5196 0.2356 -0.5178 -0.5317 -0.9614 -0.0176 33.9252 12.7361 5.3222 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