# 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 * log_align_constraint + 0 * log_align_bonus + 0 * log_rejected_constraint + 0 * log_rejected_bonus + 0 * log_noncontact_bonus + 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 log_align_constraint log_align_bonus log_rejected_constraint log_rejected_bonus log_noncontact_bonus 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 rosetta_env rosetta_pair rosetta_vdw rosetta_hs rosetta_ss rosetta_sheet rosetta_cb rosetta_rsigma rosetta_hb_srbb rosetta_hb_lrbb rosetta_rg rosetta_co rosetta_contact rosetta_rama rosetta_bk_tot rosetta_fa_atr rosetta_fa_rep rosetta_fa_sol rosetta_h2o_sol rosetta_hbsc rosetta_fa_dun rosetta_fa_intra rosetta_fa_pair rosetta_fa_plane rosetta_fa_prob rosetta_fa_h2o rosetta_h2o_hb rosetta_gsolt rosetta_sasa rosetta_rms rosetta_rms_min rosetta_srms rosetta_mxn rosetta_mxrms rosetta_mxlgE rosetta_cont rosetta_mm11 rosetta_mm22 rosetta_mm33 rosetta_mm43 rosetta_mm74 rosetta_gdtmm rosetta_sasapack rosetta_bbhb_uns rosetta_schb_uns rosetta_uns_scor rosetta_group_un rosetta_group_un 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 5N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N T0315AL044_1 227 -9.0973 0.8804 0.9504 0.0934 1.4320 0.0000 -0.2168 1.1801 0.2335 -15.5175 -0.5923 3.9950 4.2240 4.8145 4.2889 -1.6953 -0.3974 -0.3888 -0.1139 -0.0946 0.0000 1.0000 0.0000 0.0000 4.8048 1.5449 -0.0084 -0.0031 -0.0113 0.0508 -9.6818 -9.7327 0.5800 8.4190 4.7043 29.9091 -0.3410 -0.1118 -0.4076 -0.3795 0.5736 -0.4691 -0.3855 -0.4493 0.2114 30.3085 10.3107 4.7671 0.1460 1.5178 0.4562 1.2624 -0.0052 1.2761 -0.0003 -9.7335 1154.0000 4723.1680 1.0000 0.2623 -0.0015 0.1568 0.0000 1.2647 -0.5097 1.2733 -9.0973 0.7536 -0.3975 -0.6131 -1.1060 -0.0038 -22.6371 227 -0.488526 -0.427481 -0.92655 -0.868217 -0.73364 -0.708861 -0.926718 -0.875 0.435003 1.83894 0.609189 1.92716 0.656048 -78.2609 -74.3146 1154 -192.553 -55.48 -27.38 6236.77 -6.27 -54.77 0.34 86.49 -22.58 -123.52 -53.92 17.06 36.25 0.00 89.00 486.04 -782.63 982.81 384.30 0.00 -16.17 180.34 0.38 -18.81 0.00 -26.42 0.00 0.00 115.05 11867.51 0.00 0.00 0.00 227 0.00 -28.6 1.00 1.000 1.000 1.000 1.000 1.000 1.000 2.98 27.00 20.00 97.04 75.00 87.89 T0315AL044_1-scwrl 227 -8.7704 0.8372 0.9028 0.0272 1.6255 0.0000 -0.2223 1.1453 0.5097 -9.0272 -0.7359 2.9568 2.7526 2.8210 2.9176 -2.0614 -0.4834 -0.3848 -0.1099 -0.0946 0.0000 1.0000 0.0000 0.0000 4.7657 1.4857 -0.6178 -0.2448 -0.7492 -0.5733 -3.7428 -3.7563 2.7766 5.0003 3.8103 24.2256 -0.4657 -0.1299 -0.3946 -0.3734 0.6162 -0.4820 -0.3947 -0.3994 0.2189 25.1757 6.2252 3.9598 0.2512 1.4708 0.4712 -0.2046 -0.5020 0.7707 -0.1427 -3.7635 305.0000 20.8902 1.0000 -0.2439 -0.1024 0.1526 0.3619 -0.0529 -0.6265 0.8838 -8.9494 -0.0388 -0.3785 -0.4619 -1.0951 -0.4063 -45.5611 227 -0.587337 -0.503817 -0.878301 -0.819876 -0.733581 -0.702532 -0.926507 -0.880952 0.456695 2.61708 0.962058 1.91079 0.647517 -76.7787 -72.9499 305 -177.194 -45.47 -22.60 3.64 -3.60 -52.10 0.34 88.57 -21.16 -118.28 -50.76 196.33 34.32 0.00 244.82 6373.53 -746.92 6836.75 376.33 0.00 -9.06 166.79 0.21 -14.40 0.00 -26.82 0.00 0.00 343.13 29189.45 234.49 0.00 0.00 217 0.00 -27.5 1.00 0.956 0.956 0.956 0.956 0.956 0.956 0.26 26.00 20.00 101.16 74.00 91.55 T0315AL044_2 227 -8.8482 0.8603 0.8687 0.1051 1.4573 0.0000 -0.1661 1.1837 1.3774 -16.4981 -0.6707 4.0750 4.2435 4.8714 4.3512 -1.6290 -0.3988 -0.3829 -0.1096 -0.0857 0.0000 1.0000 0.0000 0.0000 3.2949 1.5361 -0.0081 -0.0032 -0.0109 0.0518 -9.6818 -9.7327 0.3547 5.9412 4.0380 25.6732 -0.2548 -0.0681 -0.4542 -0.4373 0.5403 -0.4776 -0.4244 -0.4065 0.1648 26.0780 7.0005 4.1017 0.9238 1.5180 0.4510 1.2629 -0.0046 1.2760 -0.0003 -9.7334 1154.0000 2731.1672 0.0000 0.2295 -0.0017 0.0908 0.0000 1.2655 -0.5058 1.2730 -8.8482 0.7420 -0.3600 -0.4893 -1.1713 -0.0029 -23.1733 227 -0.493392 -0.431298 -0.951057 -0.896825 -0.740949 -0.71519 -0.951099 -0.91129 0.499986 2.62609 0.965497 2.69384 0.990968 -70.4545 -66.1519 1154 -144.902 -58.33 -17.64 6188.18 -3.90 -52.38 0.34 87.90 -22.54 -122.97 -52.45 17.43 36.40 0.00 125.47 1331.40 -745.31 1803.20 374.24 0.00 -13.45 168.39 0.29 -18.88 0.00 -21.32 0.00 0.00 127.08 12466.33 0.00 0.00 0.00 227 0.00 -28.6 1.00 1.000 1.000 1.000 1.000 1.000 1.000 4.20 22.00 22.00 92.47 72.00 82.21 T0315AL044_2-scwrl 227 -8.4669 0.8348 0.8372 0.0078 1.6498 0.0000 -0.1722 1.1470 0.4086 -8.7860 -0.7637 3.0099 2.8040 2.8974 2.9958 -2.0913 -0.5114 -0.3766 -0.1060 -0.0857 0.0000 0.0000 0.0000 0.0000 3.3749 1.4667 -0.5853 -0.2231 -0.7219 -0.5376 -3.7420 -3.7556 2.1288 2.9680 3.3598 21.3612 -0.4557 -0.0823 -0.5095 -0.4955 0.6244 -0.5135 -0.4557 -0.3580 0.1618 22.2384 3.4982 3.4978 0.1622 1.4717 0.4786 -0.1354 -0.4733 0.8049 -0.1277 -3.7629 305.0000 3.8469 0.0000 -0.3102 -0.0877 0.0836 0.2412 -0.0087 -0.6654 0.9301 -8.6226 -0.0706 -0.3492 -0.3695 -1.1456 -0.3875 -45.4601 227 -0.604096 -0.519084 -0.908215 -0.804734 -0.734288 -0.702532 -0.950288 -0.917355 0.515708 3.39548 1.22245 2.69921 0.992959 -69.17 -64.9522 305 -133.257 -51.58 -19.46 2.83 -3.17 -47.95 0.34 90.59 -20.45 -114.63 -49.67 214.28 35.24 0.00 273.36 3560.04 -706.28 4007.97 354.08 0.00 -11.73 157.37 0.22 -14.02 0.00 -22.93 0.00 0.00 355.81 29984.52 253.95 0.00 0.00 218 3.06 -27.6 1.00 0.956 0.383 0.097 0.097 1.000 0.507 1.95 21.00 16.00 91.42 72.00 89.60 T0315AL044_3 224 -8.8949 0.9376 0.9704 0.1518 1.6383 0.0000 -0.2486 1.1754 0.1518 -7.6965 -0.6898 3.8786 4.1534 4.6907 4.1567 -1.5166 -0.3576 -0.3576 -0.0981 -0.0808 0.0000 0.0000 0.0000 0.0000 3.7862 1.5411 -0.0083 -0.0028 -0.0113 0.0507 -9.6818 -9.7327 0.4542 20.8287 10.1062 64.2537 -0.3040 -0.1329 -0.4046 -0.3858 0.6763 -0.4356 -0.3623 -0.3790 0.1893 64.6888 27.0054 10.1746 0.0795 1.5983 0.4745 1.2631 -0.0043 1.2760 -0.0004 -9.7335 1166.0000 24183.0028 0.0000 0.2924 -0.0015 0.1385 0.0000 1.2656 -0.4825 1.2732 -8.8949 0.7608 -0.3785 -0.5324 -1.0323 -0.0028 -21.7674 224 -0.471855 -0.435115 -0.929457 -0.919355 -0.708605 -0.721519 -0.929457 -0.919355 0.428243 2.05257 0.719094 2.11513 0.749115 -74.8024 -71.0898 1166 -183.18 -53.08 -38.73 6175.84 -3.82 -51.77 0.34 85.41 -20.74 -122.78 -45.94 16.98 37.20 0.00 103.78 1641.35 -765.56 2120.75 382.55 0.00 -12.50 163.20 0.31 -20.95 0.00 -17.96 0.00 0.00 119.82 12002.65 0.00 0.00 0.00 224 0.00 -28.4 1.00 1.000 1.000 1.000 1.000 1.000 1.000 2.82 24.00 19.00 108.51 83.00 97.23 T0315AL044_3-scwrl 224 -8.4825 0.9058 0.9351 0.0156 1.8890 0.0000 -0.2511 1.1148 0.3619 -8.5603 -0.8042 2.8960 2.7352 2.7421 2.8228 -2.0145 -0.4670 -0.3522 -0.0955 -0.0808 0.0000 1.0000 0.0000 0.0000 3.7842 1.4479 -0.6102 -0.2410 -0.7417 -0.5663 -4.1450 -4.1610 3.1018 17.5196 8.2420 52.4017 -0.4792 -0.2093 -0.3939 -0.3788 0.7662 -0.4407 -0.3747 -0.3643 0.1924 53.8466 22.9658 8.4693 0.1569 1.4868 0.4731 -0.1740 -0.4890 0.8295 -0.1257 -4.1708 364.0000 140.5846 1.0000 -0.2417 -0.0944 0.1359 0.1868 -0.0259 -0.6342 0.9234 -8.6615 0.0067 -0.3794 -0.4796 -1.0405 -0.3962 -44.5158 224 -0.547578 -0.503817 -0.866019 -0.809816 -0.701944 -0.708861 -0.929232 -0.92562 0.443141 2.68705 0.988446 2.07449 0.729715 -73.0237 -69.2074 364 -166.134 -48.83 -30.16 5.69 -2.93 -47.20 0.34 88.74 -18.60 -116.06 -43.88 261.94 34.34 0.00 370.82 4055.00 -704.46 4499.38 354.23 0.00 -8.38 148.26 0.21 -16.88 0.00 -17.65 0.00 0.00 443.60 35745.41 308.48 0.00 0.00 210 0.35 -26.7 1.00 0.938 0.938 0.938 0.938 0.938 0.938 0.24 23.00 17.00 90.22 72.00 83.26 T0315AL044_4 224 -8.6381 0.8054 0.9145 0.1401 1.6390 0.0000 -0.1432 1.1751 0.1401 -12.9805 -0.6329 4.0121 4.2156 4.8753 4.3214 -1.5677 -0.3720 -0.3720 -0.1009 -0.0773 0.0000 1.0000 0.0000 0.0000 3.4831 1.5690 -0.0085 -0.0033 -0.0114 0.0505 -9.6818 -9.7327 0.4504 9.9944 5.1838 32.9582 -0.3464 -0.1124 -0.4810 -0.4326 0.5477 -0.5652 -0.4877 -0.3928 0.1008 33.4841 12.5048 5.2666 0.0721 1.5261 0.4524 1.2624 -0.0050 1.2760 -0.0002 -9.7335 1166.0000 4767.7371 1.0000 3.7311 -0.0015 0.2011 0.0000 1.2647 -0.4630 1.2730 -8.6381 0.7556 -0.4224 -0.5790 -1.1331 -0.0036 -21.0493 224 -0.490674 -0.423664 -0.910906 -0.932773 -0.736866 -0.702532 -0.910906 -0.932773 0.460569 2.00293 0.694613 2.07327 0.729125 -73.3202 -69.6128 1166 -175.365 -56.46 -33.31 5989.36 -3.44 -47.93 0.34 85.36 -18.27 -125.55 -48.09 17.06 35.86 0.00 128.48 2556.09 -756.32 3000.50 380.02 0.00 -12.65 187.00 0.38 -20.13 0.00 -9.29 0.00 0.00 119.78 12325.83 0.00 0.00 0.00 224 0.00 -28.4 1.00 1.000 1.000 1.000 1.000 1.000 1.000 2.87 24.00 17.00 88.96 69.00 77.97 T0315AL044_4-scwrl 224 -8.2179 0.7557 0.8634 0.0389 1.8691 0.0000 -0.1534 1.1085 0.5175 -8.8016 -0.7716 2.9397 2.7781 2.8061 2.8608 -2.0371 -0.4851 -0.3664 -0.0954 -0.0773 0.0000 1.0000 0.0000 0.0000 3.4938 1.4593 -0.6118 -0.2393 -0.7433 -0.5555 -4.0120 -4.0272 2.3758 7.4936 4.4435 28.2513 -0.5125 -0.1971 -0.5087 -0.4428 0.5650 -0.5942 -0.5173 -0.4285 0.1008 29.0380 9.3678 4.5673 0.2485 1.4573 0.4711 -0.1005 -0.4574 0.8133 -0.1189 -4.0352 349.0000 13.0259 1.0000 -0.0291 -0.0892 0.2249 0.2607 0.0459 -0.6265 0.9154 -8.5525 -0.0534 -0.3832 -0.3537 -1.1181 -0.3681 -42.1579 224 -0.606697 -0.530534 -0.892458 -0.863354 -0.729358 -0.696203 -0.909527 -0.932203 0.492086 2.75909 1.0149 2.02839 0.707241 -71.4427 -68.0046 349 -161.616 -47.49 -33.75 12.44 -2.83 -47.93 0.34 87.37 -18.27 -118.29 -45.09 234.67 33.40 0.00 303.21 4834.52 -722.03 5266.94 375.14 0.00 -11.95 161.23 0.18 -19.21 0.00 -12.60 0.00 0.00 406.53 32587.64 272.74 0.00 0.00 212 0.34 -26.9 1.00 0.946 0.304 0.647 0.911 0.946 0.751 1.06 22.00 21.00 82.08 65.00 74.14 T0315AL044_5 207 -7.2918 0.8226 0.8195 0.2840 2.4816 0.0000 -0.1614 1.0773 0.2840 -15.1440 -0.5779 3.8915 4.0578 4.6880 4.1639 -0.9985 -0.2248 -0.2211 -0.0958 -0.0601 0.0000 1.0000 0.0000 0.0000 2.9216 1.4112 -0.0044 -0.0020 -0.0030 0.0581 -9.6818 -9.7327 0.2684 9.1985 4.9357 31.3808 -0.0327 0.5898 0.0486 0.1161 0.6627 0.0369 0.1565 0.2124 0.4977 31.8260 11.3864 5.0058 0.1403 1.4139 0.4443 1.2708 -0.0010 1.2762 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