# cost function cost = # ( 0 * CAContact(8) + 0 * CBContact(8) + 0 * alpha_prev + 0 * backbone_clashes + 0 * bad_peptide + 0 * break + 0 * bystroff + 0 * cb14(14) + 0 * deep_knot + 0 * dry12(12) + 0 * dry5(5) + 0 * dry6.5(6.5) + 0 * dry8(8) + 0 * ehl2_constraint + 0 * hbond_count + 0 * hbond_dist + 0 * hbond_geom + 0 * hbond_geom_backbone + 0 * hbond_geom_beta + 0 * hbond_geom_beta_pair + 0 * maybe_ssbond + 0 * n_ca_c + 0 * nn1000_constraint + 0 * nn75_constraint + 0 * nn75_constraint_9 + 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_cb14_back(14) + 0 * pred_n_notor2_back + 0 * pred_o_notor2_back + 0 * pred_o_sep_back + 0 * pred_pb_back + 0 * pred_str4_back + 0 * radius + 0 * radius_fit + 0 * radius_norm + 0 * rejected_constraint + 0 * sheet_constraint + 0 * sidechain_clashes + 0 * soft_clashes + 0 * wet6.5(6.5, /log(length)) + 0.0179218 * knot + 0.071581 * way_back(8.9) + 0.0454703 * maybe_metal + 0.0971428 * is_align + 0.738993 * rejected_bonus + 0.0633968 * clashes + 0.0265128 * sidechain + 0.280263 * pred_o_notor_back + 0.846962 * pred_n_sep_back + 1.00304 * contact_order + 0.810653 * alpha + 0.412192 * contact(8) + 2.82692 * near_backbone(9.65) + 1.06387 * pred_bys_back + 1.90499 * pred_alpha_back + 2.65345 * pred_n_notor_back + 6.14713 * align_bonus + 72.4064 * noncontacts + 4.66016 * pred_nb11_back(9.65) + 3.92298 * align_constraint ) # 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 CAContact CBContact alpha_prev backbone_clashes bad_peptide break bystroff cb14 deep_knot dry12 dry5 dry6.5 dry8 ehl2_constraint hbond_count hbond_dist hbond_geom hbond_geom_backbone hbond_geom_beta hbond_geom_beta_pair maybe_ssbond n_ca_c nn1000_constraint nn75_constraint nn75_constraint_9 noncontacts_bonus old_n_ca_c phobic_fit phobic_norm phobic_radius pred_CB8_sep9_back pred_cb14_back pred_n_notor2_back pred_o_notor2_back pred_o_sep_back pred_pb_back pred_str4_back radius radius_fit radius_norm rejected_constraint sheet_constraint sidechain_clashes soft_clashes wet6.5 knot way_back maybe_metal is_align rejected_bonus clashes sidechain pred_o_notor_back pred_n_sep_back contact_order alpha contact near_backbone pred_bys_back pred_alpha_back pred_n_notor_back align_bonus noncontacts pred_nb11_back align_constraint 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 5N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 2gu2A 307 -10.0256 -10.0513 1.3052 0.0000 0.3524 0.0000 -0.2934 1.3326 0.0000 3.3628 3.0950 3.0364 3.2370 -0.5234 -0.9744 -3.2370 -0.7599 -0.4108 -0.1830 -0.1398 0.0000 1.4170 -0.3219 -0.6054 -0.4415 -1.3945 0.2503 0.9886 2.9618 20.0883 -0.2836 -0.4071 -0.5605 -0.4837 -0.0296 -0.8925 -0.1395 23.3410 3.1424 3.4414 1.0725 0.1826 0.0288 -0.0026 0.5258 0.0000 1.6741 0.0000 0.0000 -0.1026 0.0321 0.6026 -0.4377 -0.0150 -1.0959 1.3239 -9.9615 1.6593 -0.5864 -1.1832 -0.5880 -0.4245 -1.3873 -0.3079 -0.0500 -108.6460 307 -1 -1 -1 -1 -1 -1 -1 -1 0 0 -7 0 -7 -100 -100 49 -895 RT0289TS022_1 267 -8.3590 -8.0641 1.3739 0.1154 1.5818 0.0000 -0.1523 1.3613 1.0000 3.2546 3.0063 3.1495 3.2778 0.1622 -0.4647 -1.2193 -0.2735 -0.1398 -0.0580 -0.0426 0.4762 4.0594 -0.2908 -0.5583 -0.3958 -3.3006 0.5745 8.3171 4.6748 31.7067 -0.0309 0.0967 -0.1769 -0.1766 0.0405 -0.2018 0.1817 32.1102 10.1588 4.7343 1.5354 0.5963 0.4199 0.3978 0.4706 1.0000 1.5962 0.0000 0.0000 -0.1000 0.9359 -2.2365 -0.1373 0.1977 -0.6551 1.3974 -8.9359 1.5837 -0.0892 -0.5833 -0.1355 -0.3815 -3.2876 0.0151 0.4273 -238.7500 267 -0.209195 -0.177632 -0.478666 -0.364865 -0.322871 -0.263473 -0.736442 -0.55 0.874242 24.709 3.20717 24.042 3.1798 -26.4658 -25.0319 328 250.75 RT0289TS022_1-scwrl 267 -8.3397 -8.0449 1.3655 0.1186 1.6126 0.0000 -0.1548 1.3576 1.0000 3.2524 2.9931 3.1266 3.2577 0.1622 -0.4712 -1.2349 -0.2784 -0.1398 -0.0580 -0.0426 0.4762 4.0568 -0.2904 -0.5583 -0.3958 -3.3976 1.2919 8.2280 4.6492 31.5331 -0.0319 0.0922 -0.1761 -0.1729 0.0394 -0.2121 0.1817 31.9927 10.0781 4.7170 1.5315 0.5963 0.4519 0.4102 0.4695 1.0000 1.5800 0.0000 0.0000 -0.1000 0.9391 -2.2616 -0.1368 0.2013 -0.6566 1.3871 -8.9679 1.5759 -0.1060 -0.5823 -0.1347 -0.3815 -3.3840 0.0081 0.4159 -245.8630 267 -0.204215 -0.174342 -0.45687 -0.355705 -0.322871 -0.263473 -0.736442 -0.55 0.8737 24.5805 3.20195 23.8994 3.17385 -26.4658 -25.0375 345 252.236 RT0289TS022_2 214 -6.5000 -6.2436 1.0227 0.0641 3.2533 0.0000 -0.2045 1.3411 0.0000 2.7487 2.3547 2.4565 2.6627 0.8204 -0.3718 -0.8662 -0.2022 -0.1273 -0.0305 -0.0212 0.0000 4.3078 -0.2715 -0.5471 -0.3893 -5.7665 0.5246 8.9275 4.8540 32.9220 -0.0077 0.1914 -0.2070 -0.2266 -0.0539 -0.2104 0.0800 33.3304 10.9801 4.9142 1.4802 0.8183 0.2596 0.2003 0.3677 0.0000 1.2716 0.0000 0.0000 -0.0900 0.4808 -1.9914 -0.1961 0.0866 -0.7035 1.0308 -8.5000 1.2877 -0.1748 -0.6028 -0.2035 -0.3567 -5.7462 0.0361 0.4624 -417.8617 214 -0.246768 -0.174342 -0.478811 -0.469027 -0.448558 -0.305389 -0.668386 -0.653846 0.881264 24.5766 3.2018 24.3187 3.19125 -25.4886 -24.1496 747 245.206 RT0289TS022_2-scwrl 214 -6.5000 -6.2500 1.0227 0.0641 3.2533 0.0000 -0.2045 1.3361 0.0000 2.7492 2.3587 2.4662 2.6690 0.8204 -0.3718 -0.8662 -0.2022 -0.1273 -0.0305 -0.0212 0.0000 4.3194 -0.2715 -0.5471 -0.3893 -5.8068 0.5608 8.8787 4.8395 32.8232 -0.0077 0.1914 -0.2070 -0.2266 -0.0539 -0.2123 0.0800 33.2582 10.9323 4.9036 1.4758 0.8185 0.2596 0.2022 0.3675 0.0000 1.2691 0.0000 0.0000 -0.0900 0.4872 -1.9739 -0.1961 0.0866 -0.7035 1.0308 -8.5000 1.2868 -0.1839 -0.6028 -0.2035 -0.3567 -5.7863 0.0356 0.4623 -420.7798 214 -0.246768 -0.174342 -0.478811 -0.469027 -0.448558 -0.305389 -0.668386 -0.653846 0.881306 24.5048 3.19887 24.3187 3.19125 -25.4886 -24.1496 751 245.112 RT0289TS022_3 305 -8.8013 -8.5577 1.6292 0.0865 0.4448 0.0000 -0.1070 1.7939 0.0000 3.9763 3.4743 3.5233 3.8809 0.0469 -0.4487 -1.2255 -0.2852 -0.1661 -0.0547 -0.0439 0.0000 3.5407 -0.2597 -0.5318 -0.3694 -1.2390 0.5392 15.1140 7.1065 48.1994 0.0141 0.3380 -0.1413 -0.1256 0.1741 -0.0968 0.1673 48.7822 19.3674 7.1924 1.7013 0.5103 0.3205 0.3318 0.5198 0.0000 1.8102 0.0000 0.0000 -0.1015 0.7981 -2.5667 -0.1209 0.0065 -0.6619 1.6250 -8.4423 1.8008 0.0176 -0.6253 -0.1109 -0.3481 -1.2341 0.1494 0.5317 -87.9054 305 -0.204385 -0.164474 -0.469099 -0.362319 -0.30497 -0.251497 -0.661895 -0.506024 0.875086 43.692 3.77717 43.2832 3.76776 -26.5472 -25.335 29 291.111 RT0289TS022_3-scwrl 305 -8.7372 -8.5000 1.6183 0.0865 0.5072 0.0000 -0.1082 1.7865 0.0000 3.9555 3.4459 3.5232 3.8642 0.0469 -0.4487 -1.2255 -0.2852 -0.1661 -0.0547 -0.0439 0.0000 3.5649 -0.2597 -0.5318 -0.3694 -1.4111 0.9916 15.1783 7.1347 48.3908 0.0175 0.3404 -0.1413 -0.1256 0.1741 -0.0647 0.1673 48.8924 19.4171 7.2087 1.6854 0.5103 0.3654 0.3580 0.5135 0.0000 1.7992 0.0000 0.0000 -0.0997 0.8141 2.8558 -0.1209 0.0065 -0.6622 1.6152 -8.3846 1.7865 0.0118 -0.6212 -0.1109 -0.3470 -1.4053 0.1497 0.5327 -100.1683 305 -0.204385 -0.164474 -0.469099 -0.362319 -0.30497 -0.251497 -0.661895 -0.506024 0.874566 43.6013 3.77509 43.1617 3.76495 -26.5472 -25.3375 49 290.847 RT0289TS022_4 294 -9.1603 -9.1410 1.7830 0.0769 0.8780 0.0000 -0.0449 1.4176 1.0000 3.5530 3.2631 3.3211 3.5962 -0.0674 -0.4551 -1.2033 -0.2718 -0.1427 -0.0491 -0.0326 0.0000 3.8801 -0.2682 -0.5362 -0.3660 -2.0166 0.5299 12.7214 6.1324 41.5923 0.0058 0.2907 -0.1151 -0.0886 0.1616 0.0495 0.2027 42.5294 16.3469 6.2705 1.5625 0.4536 0.4808 0.4379 0.5262 1.0000 1.7134 0.0000 0.0000 -0.1252 1.0288 -2.0762 -0.0461 0.0822 -0.6502 1.6820 -9.0513 1.7608 0.1476 -0.4284 -0.0520 -0.3679 -2.0079 0.1178 0.4474 -144.0656 294 -0.196959 -0.154605 -0.413803 -0.330986 -0.328209 -0.251497 -0.654663 -0.506024 0.871546 35.0811 3.55766 34.6488 3.54526 -26.2215 -25.2433 135 281.499 RT0289TS022_4-scwrl 294 -9.1218 -9.1218 1.7770 0.0769 0.9094 0.0000 -0.0465 1.4202 1.0000 3.5474 3.2685 3.3194 3.5963 -0.0674 -0.4583 -1.2146 -0.2746 -0.1427 -0.0491 -0.0326 0.0000 3.8225 -0.2682 -0.5362 -0.3660 -2.1302 0.9669 12.9333 6.2130 42.1391 0.0106 0.3011 -0.1151 -0.0884 0.1616 0.0587 0.2027 42.8528 16.5137 6.3182 1.5663 0.4536 0.5160 0.4576 0.5254 1.0000 1.7029 0.0000 0.0000 -0.1233 1.0449 -2.0760 -0.0467 0.0816 -0.6515 1.6750 -9.0000 1.7508 0.1450 -0.4261 -0.0520 -0.3679 -2.1211 0.1235 0.4493 -152.2394 294 -0.196959 -0.154605 -0.408324 -0.328671 -0.328209 -0.251497 -0.654663 -0.506024 0.871447 35.0999 3.5582 34.6551 3.54545 -26.2215 -25.2592 146 281.877 RT0289TS239_4 209 -6.2564 -6.3654 0.7773 0.0288 3.4508 0.0000 -0.0852 1.0344 0.0000 3.0677 2.9675 3.3298 3.2039 0.7681 -0.2917 -0.8541 -0.1986 -0.1986 -0.0632 -0.0519 0.0000 3.5244 -0.2672 -0.5422 -0.3717 -5.9721 0.4235 19.1982 9.1401 61.9923 -0.1638 -0.1660 -0.2451 -0.1908 0.0904 -0.1837 0.0845 61.4707 24.4583 9.0632 0.8176 0.6646 0.0032 0.0242 0.3756 0.0000 1.2257 0.0000 0.0000 -0.1454 0.0994 6117.6687 -0.1870 -0.0629 -0.8046 0.7976 -7.3462 1.2002 -0.0590 -0.6153 -0.2098 -0.3937 -5.9508 -0.0946 0.0734 -272.9625 209 -0.238408 -0.167763 -0.695602 -0.566667 -0.445136 -0.305389 -0.695602 -0.566667 0.845042 7.94637 2.07271 7.87798 2.06407 -30.456 -28.7569 1432 140.713 RT0289TS239_4-scwrl 209 -6.2564 -6.3974 0.7773 0.0288 3.4516 0.0000 -0.0852 1.0361 0.0000 2.5432 2.3165 2.3503 2.4989 0.7628 -0.4327 -1.2642 -0.2938 -0.1986 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-0.4408 -6.2154 -0.0679 0.0097 -414.3342 203 -0.282343 -0.220395 -0.682622 -0.650485 -0.527168 -0.401198 -0.682622 -0.650485 0.830682 7.11811 1.96264 7.07521 1.9566 -31.9218 -30.0582 1467 117.14 RT0289TS239_5-scwrl 203 -5.8846 -6.1538 0.6372 0.0000 3.7970 0.0000 -0.0214 0.9649 0.0000 2.4236 2.2047 2.2748 2.3696 0.7299 -0.4327 -1.4157 -0.3297 -0.2536 -0.0712 -0.0642 0.0000 2.2606 -0.2619 -0.5396 -0.3668 -6.3879 0.7704 9.5085 5.0309 34.1220 -0.1259 -0.0662 -0.3270 -0.3266 0.0756 -0.2575 0.0104 35.1832 12.1713 5.1874 0.7350 0.5777 0.3045 0.3046 0.3594 0.0000 1.1675 0.0000 0.0000 -0.1956 0.5962 0.9552 -0.3063 -0.1204 -0.8918 0.6372 -8.2179 1.1593 -0.1367 -0.6509 -0.3291 -0.4426 -6.3644 -0.0640 0.0098 -466.7337 203 -0.332884 -0.266447 -0.664482 -0.6 -0.527168 -0.401198 -0.682622 -0.650485 0.829981 7.613 2.02986 6.87158 1.92739 -31.5961 -29.765 862 117.697 RT0289TS268_1 307 -9.5833 -9.3013 1.6996 0.0545 0.2558 0.3302 -0.0968 1.4686 1.0000 3.6605 3.3606 3.4748 3.6250 -0.0675 -0.4583 -1.1660 -0.2679 -0.1347 -0.0388 -0.0323 0.0000 3.7922 -0.2963 -0.5600 -0.3987 -0.9658 0.5638 5.3706 3.8984 26.4405 -0.1694 -0.2210 -0.1503 -0.1913 0.0240 -0.3309 0.1078 26.7175 6.1107 3.9392 1.1410 0.6309 0.5256 0.5094 0.5734 1.0000 1.8218 0.0000 1.0000 -0.1077 1.1026 -3.0825 -0.1582 0.1017 -0.8082 1.7303 -9.3397 1.8078 -0.1742 -0.6842 -0.1393 -0.3637 -0.9611 -0.0766 0.1644 -71.3455 307 -0.190304 -0.157895 -0.370205 -0.335664 -0.316848 -0.245509 -0.537421 -0.518987 0.856637 20.2979 3.01052 19.9828 2.99487 -29.1531 -27.4929 0 241.005 RT0289TS268_1-scwrl 307 -9.5833 -9.3013 1.6996 0.0545 0.2558 0.3302 -0.0968 1.4686 1.0000 3.6629 3.3685 3.4895 3.6234 -0.0675 -0.4519 -1.1458 -0.2620 -0.1347 -0.0388 -0.0323 0.0000 3.7922 -0.2963 -0.5600 -0.3987 -0.9658 0.5638 5.3663 3.8973 26.4335 -0.1694 -0.2210 -0.1515 -0.1899 0.0252 -0.3309 0.1078 26.7199 6.1127 3.9396 1.1410 0.6309 0.5224 0.5133 0.5704 1.0000 1.8218 0.0000 1.0000 -0.1077 1.0865 -3.1021 -0.1576 0.1043 -0.8020 1.7303 -9.3526 1.8078 -0.1742 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