# 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 RT0375TS087_1o 296 -9.4865 1.6896 1.6570 0.2297 0.3812 0.1060 -0.0861 1.4318 0.9730 -9.2095 -0.8490 3.6077 3.4419 3.5294 3.6491 -0.9174 -0.1759 -0.0605 -0.0242 -0.0076 1.0000 0.0000 0.0000 0.0000 12.3612 1.7582 -0.3916 -0.1356 -0.4874 -0.2941 -0.9774 -0.9784 1.1145 0.2177 2.8073 18.7089 -0.0815 -0.0638 0.5219 0.4559 0.6970 0.4230 0.4983 -0.7206 0.9714 19.5848 -0.1451 2.9387 0.3130 1.8291 0.5810 -0.1014 -0.3618 0 0 0.6282 -0.1894 0.0000 4.6931 0.0000 0.3851 -0.0930 0.5383 0.2703 0.2130 -0.3412 1.1537 -9.2838 0.0631 -0.1036 -0.1302 -0.7334 -0.2827 -28.9409 296 -0.119272 -0.12766 -0.375625 -0.367347 -0.178827 -0.16763 -0.806445 -0.630435 0.593737 5.08076 1.62546 4.2943 1.45729 -54.8986 -51.7724 0 45.3576 4.0145 -0.7868 -0.565 -0.57505 -0.35265 RT0375TS087_2o 296 -9.6486 1.6079 1.5956 0.1858 0.3630 0.0857 -0.0398 1.4086 0.8007 -9.4595 -0.8916 3.5979 3.4289 3.4059 3.5786 -0.9540 -0.1980 -0.0640 -0.0259 -0.0180 1.0000 0.0000 1.4129 0.0000 10.3676 1.7590 -0.3860 -0.1402 -0.4759 -0.3118 -0.9774 -0.9785 0.9106 0.1455 2.7922 18.6085 -0.1381 -0.0865 0.4013 0.3841 0.6754 0.3016 0.4121 -0.7909 0.8270 19.4782 -0.2414 2.9227 0.2855 1.7834 0.5810 -0.1490 -0.3853 0 0 0.6249 -0.1965 0.0000 3.9587 0.0000 0.3917 -0.1019 0.4693 0.2027 0.2033 -0.3682 1.1271 -9.4932 0.1228 -0.1907 -0.2298 -0.9043 -0.3021 -33.8812 296 -0.160351 -0.156028 -0.323415 -0.423077 -0.23688 -0.219653 -0.862953 -0.76 0.589293 5.0309 1.6156 4.24942 1.44678 -57.2635 -53.2773 0 33.3289 4.054 -0.7926 -0.57285 -0.59425 -0.37415 RT0375TS087_3o 296 -9.2635 1.6646 1.6275 0.1926 0.3904 0.0957 0.0270 1.4214 0.9324 -8.9595 -0.7824 3.6202 3.5152 3.5339 3.6779 -0.9955 -0.1899 -0.0374 -0.0100 -0.0022 1.0000 0.0000 1.4105 0.0000 13.6084 1.7206 -0.3961 -0.1387 -0.4897 -0.3041 -0.9775 -0.9784 1.1586 0.3269 2.8298 18.8588 -0.0854 -0.0711 0.5140 0.4777 0.6961 0.3888 0.5093 -0.6208 0.8672 19.7188 -0.0212 2.9588 0.3334 1.7572 0.5760 -0.0761 -0.3355 0 0 0.7100 -0.1498 0.0000 5.2469 0.0000 0.3914 -0.0773 0.6189 0.1959 0.2507 -0.3682 1.2074 -9.0135 0.1089 -0.1319 -0.1387 -0.6706 -0.2694 -27.5254 296 -0.0833373 -0.109929 -0.23339 -0.28972 -0.108037 -0.138728 -0.778395 -0.648649 0.572953 5.08359 1.62602 4.2754 1.45288 -56.3345 -52.7987 0 53.3974 4.028 -0.7886 -0.5634 -0.5751 -0.35265 RT0375TS268_1 296 -9.5270 1.4394 1.4583 0.0608 0.2746 0.7545 -0.1711 1.4730 0.4966 -9.2432 -0.4904 3.8045 3.4136 3.4573 3.6854 -1.7417 -0.3974 -0.2723 -0.1067 -0.0837 1.0000 0.0000 1.2810 0.0000 3.6327 1.7372 -0.3268 -0.1327 -0.3248 -0.1878 -0.9452 -0.9468 0.4865 12.0155 5.8714 39.1294 -0.0157 -0.2817 -0.1635 -0.1783 0.5043 -0.1524 -0.1663 -0.5796 0.4224 39.8630 15.3076 5.9815 0.1841 1.7184 0.4826 0.7359 -0.4044 0 0 1.6449 -0.1339 0.0000 -4.3994 0.0000 0.4076 -0.0841 0.2502 0.2432 1.1003 -0.5743 1.9986 -9.2095 -0.2927 0.0009 0.5100 -0.9938 -0.2797 -22.8697 296 -0.446799 -0.41844 -0.840835 -0.715152 -0.636045 -0.595376 -0.936038 -0.887931 0.798743 34.1189 3.52985 33.6344 3.51555 -27.6182 -25.9361 0 183.59 2.212 -0.3412 -0.2907 -0.30195 -0.231 RT0375TS268_2 296 -9.5000 1.3515 1.3269 0.0642 0.2798 0.7901 -0.1504 1.4845 0.7365 -9.2162 -0.5503 3.7955 3.5441 3.5214 3.7351 -1.6092 -0.3885 -0.2690 -0.1011 -0.0865 1.0000 0.0000 1.3417 0.0000 3.5018 1.7733 -0.3125 -0.1318 -0.2997 -0.1876 -0.9172 -0.9214 0.4969 17.9172 8.4464 56.2906 0.1230 -0.3105 -0.2802 -0.2518 0.2690 -0.3113 -0.2703 -0.4555 0.3204 55.3483 22.5345 8.3050 0.2656 1.8026 0.4972 0.9140 -0.3993 0 0 1.8404 -0.1090 0.0000 -4.1547 0.0000 0.4251 -0.0715 0.3418 0.2939 1.2607 -0.5676 2.1348 -9.3176 -0.2763 0.1874 0.6575 -1.1088 -0.2868 -20.3081 296 -0.43573 -0.414894 -0.794492 -0.722222 -0.657758 -0.612717 -0.948493 -0.890756 0.794626 48.3435 3.87833 48.3369 3.87819 -29.3074 -27.5888 0 204.652 2.1535 -0.3408 -0.294 -0.3091 -0.24115 RT0375TS268_3 296 -9.3784 1.4345 1.3831 0.0777 0.2964 1.0026 -0.2041 1.5087 0.6723 -9.0068 -0.5904 3.7669 3.4277 3.4533 3.6670 -1.5435 -0.3564 -0.2656 -0.1129 -0.0946 1.0000 0.0000 1.3988 0.0000 3.7778 1.7422 -0.3190 -0.1231 -0.3228 -0.1805 -0.9380 -0.9407 0.5101 14.1241 6.6860 44.5585 0.0767 -0.2382 -0.1070 -0.1218 0.4147 -0.0911 -0.1115 -0.5502 0.3951 45.5655 18.2517 6.8371 0.3153 1.7244 0.5175 0.7336 -0.4003 0 0 1.7750 -0.1216 0.0000 -4.1656 0.0000 0.4411 -0.0736 0.3590 0.3480 1.0885 -0.5203 2.0894 -9.1622 -0.2153 0.0758 0.4991 -0.9449 -0.2851 -20.9294 296 -0.409251 -0.407801 -0.863106 -0.751634 -0.590354 -0.589595 -0.991705 -0.85 0.830338 38.2147 3.64322 37.6514 3.62837 -26.4358 -26.1552 0 198.034 2.819 -0.3283 -0.28085 -0.29605 -0.2297 RT0375TS268_4 296 -9.4662 1.4401 1.4709 0.0405 0.2576 0.7607 -0.1958 1.5400 0.6284 -9.0473 -0.5196 3.8548 3.3709 3.3828 3.7139 -1.5289 -0.3598 -0.2562 -0.0906 -0.0726 1.0000 0.0000 1.3393 0.0000 3.4470 1.7568 -0.3035 -0.1224 -0.3035 -0.1781 -0.9327 -0.9357 0.4879 14.8125 6.9757 46.4893 0.1798 -0.3256 -0.2336 -0.1831 0.4989 -0.2291 -0.2601 -0.6539 0.3693 45.9314 18.4278 6.8920 0.2380 1.7481 0.4940 0.9690 -0.3780 0 0 1.8927 -0.1082 0.0000 -4.2137 0.0000 0.4807 -0.0724 0.3964 0.3176 1.2988 -0.5574 2.1182 -9.1149 -0.3023 0.1695 0.6299 -1.0100 -0.2682 -18.4807 296 -0.407453 -0.390071 -0.809391 -0.679012 -0.613475 -0.572254 -0.920811 -0.818182 0.811614 38.9979 3.66351 39.2451 3.66983 -28.125 -26.4585 0 202.513 2.1535 -0.3397 -0.2951 -0.30785 -0.24325 RT0375TS268_5 296 -9.2230 1.4106 1.4354 0.0608 0.2910 0.8919 -0.1071 1.5331 0.6655 -9.0743 -0.4524 3.8651 3.4021 3.4552 3.7518 -1.5688 -0.3556 -0.2497 -0.0861 -0.0658 1.0000 0.0000 0.0000 0.0000 3.9597 1.6907 -0.3236 -0.1269 -0.3091 -0.1783 -0.9245 -0.9259 0.5332 17.2314 8.0969 53.9616 0.1187 -0.2709 -0.2842 -0.2466 0.2778 -0.3245 -0.2940 -0.6068 0.3099 54.3557 22.1360 8.1561 0.2544 1.7352 0.5001 0.8491 -0.3680 0 0 1.7141 -0.1095 0.0000 -4.0814 0.0000 0.4523 -0.0718 0.2517 0.3818 1.0971 -0.5439 2.0364 -8.9730 -0.2821 0.1144 0.5892 -0.9437 -0.2752 -19.6123 296 -0.391698 -0.37234 -0.731184 -0.66879 -0.574436 -0.531792 -0.88826 -0.8 0.813833 46.6865 3.84346 46.515 3.83978 -28.8007 -27.5333 0 220.001 2.352 -0.33065 -0.2771 -0.2903 -0.22215 T0375AL170_1 292 -10.6824 1.2243 1.2418 0.0169 0.3551 0.0000 0.0423 1.5386 0.1014 -14.5676 -0.7809 4.4066 4.6265 5.1225 4.6704 -1.9857 -0.4656 -0.4656 -0.1843 -0.1388 0.0000 0.0000 0.0000 0.0000 2.3264 1.9462 -0.0039 -0.0017 -0.0062 0.0641 -9.6516 -9.6970 0.3132 12.0627 5.8885 39.2433 -0.1385 -0.0577 -0.3349 -0.3194 0.4081 -0.2275 -0.2630 -0.2823 0.3336 38.5726 14.5830 5.7878 0.0672 2.0066 0.5609 1.2647 -0.0051 0 0 1.2669 -0.0029 1109.0000 -4.9963 0.0000 0.6863 -0.0021 0.1879 0.0000 1.2682 -0.5878 1.2678 -10.6824 0.4159 -0.0350 -0.3674 -0.9484 -0.0037 -19.3721 292 -0.402855 -0.37234 -0.639033 -0.603448 -0.690674 -0.606936 -0.639033 -0.603448 0.696887 6.26983 1.83575 6.38861 1.85452 -50.7601 -47.664 1109 34.5552 6.024 -0.69735 -0.43775 -0.5245 -0.34495 T0375AL242_1 264 -9.4392 0.9170 0.9209 0.0946 1.5789 0.0000 -0.1778 1.3452 0.1486 -13.6284 -0.8083 3.9865 4.2717 4.6790 4.2156 -1.7716 -0.4127 -0.4127 -0.1807 -0.1375 0.0000 1.0000 0.0000 0.0000 2.5204 1.6261 -0.0051 -0.0022 -0.0062 0.0641 -9.6676 -9.7131 0.3224 11.9992 5.8655 39.0902 -0.2254 -0.1397 -0.2741 -0.3265 0.2256 -0.1953 -0.2660 -0.5100 0.4334 38.5182 14.5519 5.7797 0.0859 1.6559 0.5049 1.2597 -0.0073 0 0 1.2628 -0.0040 1221.0000 -5.3824 1.0000 0.4533 -0.0027 0.4533 0.0000 1.2654 -0.5236 1.2667 -9.4392 0.5272 -0.2563 -0.4210 -1.0631 -0.0039 -19.0876 264 -0.398622 -0.404255 -0.755855 -0.735484 -0.683416 -0.65896 -0.755855 -0.735484 0.499569 4.22001 1.43984 4.28672 1.45552 -56.3345 -52.898 1221 -58.3065 3.828 -0.75015 -0.61085 -0.6382 -0.47295 T0375AL242_2 290 -9.7162 1.0295 1.0691 0.1014 0.4866 0.0000 -0.0461 1.4521 0.1014 -6.2635 -0.7033 4.5629 4.9132 5.4520 4.8465 -1.4599 -0.3288 -0.3288 -0.1407 -0.1228 0.0000 0.0000 0.0000 0.0000 4.4618 1.8185 -0.0049 -0.0021 -0.0060 0.0647 -9.6573 -9.7027 0.5241 20.8921 10.1457 67.6157 -0.1587 0.0290 -0.2338 -0.2419 0.2530 -0.2192 -0.2693 -0.1206 0.4927 67.3151 26.8447 10.1006 0.0398 1.8706 0.5619 1.2620 -0.0050 0 0 1.2643 -0.0031 1117.0000 -4.3419 0.0000 0.4557 -0.0026 0.2650 0.0000 1.2665 -0.5034 1.2670 -9.7162 0.3774 -0.1779 -0.3696 -0.8937 -0.0027 -18.5633 290 -0.382781 -0.340426 -0.73252 -0.644295 -0.656257 -0.554913 -0.73252 -0.644295 0.642478 4.95751 1.6009 5.03798 1.61701 -56.7568 -53.8798 1117 -8.47995 5.189 -0.70145 -0.43525 -0.4937 -0.2965 T0375AL242_3 268 -9.2365 1.0346 1.0659 0.1284 1.3865 0.0000 0.0561 1.2947 0.1284 -11.0405 -0.6733 4.1514 4.3698 5.0130 4.4218 -1.5856 -0.3716 -0.3716 -0.1704 -0.1486 0.0000 1.0000 0.0000 0.0000 1.6982 1.6360 -0.0037 -0.0012 -0.0049 0.0655 -9.6634 -9.7088 0.2374 12.1950 5.9367 39.5645 -0.1052 0.2838 -0.1266 -0.2267 0.3797 -0.1104 -0.1110 0.0655 0.4201 38.8581 14.7453 5.8307 0.0671 1.7237 0.4869 1.2656 -0.0030 0 0 1.2676 -0.0025 1205.0000 -4.9022 1.0000 0.8626 -0.0012 0.4847 0.0000 1.2690 -0.4932 1.2716 -9.2365 0.6103 -0.1401 -0.2749 -0.8099 -0.0024 -13.8074 268 -0.232535 -0.191489 -0.404238 -0.369863 -0.398668 -0.312139 -0.404238 -0.369863 0.756743 8.42692 2.13143 8.47025 2.13656 -45.777 -43.3755 1205 126.138 6.9995 -0.608 -0.34855 -0.42525 -0.2517 T0375AL242_4 230 -7.7973 0.7459 0.7205 0.0845 2.4481 0.0000 -0.0499 1.1260 0.0845 -8.1351 -0.7813 3.7398 3.8470 4.2732 3.8722 -1.4606 -0.3461 -0.3461 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