# cost function cost = # ( 10 * constraints ) # 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 + 10 * knot + 200 * clens + 0 * rmsd + 35 * log_rmsd + 0 * rmsd_ca + 30 * log_rmsd_ca + 1 * GDT + 1 * smooth_GDT + 0.2 * missing_atoms ) name length constraints 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 knot clens rmsd log_rmsd rmsd_ca log_rmsd_ca GDT smooth_GDT missing_atoms real_cost 10S 5N 10N 10N 5N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 2hg6A 106 -0.231717 -2.31717 106 -1 -1 -1 -1 -1 -1 -1 -1 0 0 4.41923e-10 -7 4.34199e-09 -7 -100 -100 0 -895 T0314TS024_3-scwrl 106 -0.418005 -4.18005 106 -0.0197696 -0.0810811 -0.456873 -0.12766 -0.0337861 -0.130435 -0.624205 -0.206897 0 0.874914 13.3109 2.58858 12.4554 2.52215 -29.0094 -27.9902 0 240.026 T0314TS439_5 106 -0.217967 -2.17967 106 -0.0372288 -0.175676 -0.330471 -0.254902 -0.059474 -0.23913 -0.475332 -0.297297 0 0.893303 12.6425 2.53707 11.9766 2.48296 -24.5283 -25.1491 0 241.643 T0314TS035_3-scwrl 105 -0.109271 -1.09271 105 -0.098116 -0.202703 -0.216892 -0.214286 -0.167247 -0.304348 -0.234324 -0.245614 0 0.883639 12.0303 2.48743 11.3181 2.4264 -24.7642 -24.2608 11 243.64 T0314TS276_2 106 -0.548571 -5.48571 106 -0.0385305 -0.121622 -0.139394 -0.140625 -0.0658484 -0.195652 -0.206894 -0.209302 0 0.88334 10.8136 2.38081 10.1421 2.3167 -28.7736 -28.1434 0 243.795 T0314TS439_5-scwrl 106 -0.238692 -2.38692 106 -0.0372288 -0.175676 -0.31502 -0.22807 -0.059474 -0.23913 -0.475332 -0.297297 0 0.893303 12.7238 2.54347 11.9766 2.48296 -24.5283 -25.1491 0 243.981 T0314TS038_3-scwrl 106 -0.236544 -2.36544 106 -0.0628179 -0.216216 -0.42757 -0.25 -0.103206 -0.304348 -0.506053 -0.304348 0 0.912317 13.9363 2.6345 12.9064 2.55772 -23.3491 -23.0171 0 245.026 T0314TS276_2-scwrl 106 -0.546632 -5.46632 106 -0.0385305 -0.121622 -0.120008 -0.136364 -0.0658484 -0.195652 -0.206894 -0.209302 0 0.88334 10.8825 2.38715 10.1421 2.3167 -28.7736 -28.1434 0 245.199 T0314TS034_2-scwrl 106 -0.378237 -3.78237 106 -0.0822275 -0.162162 -0.460417 -0.210526 -0.140526 -0.26087 -0.527582 -0.26087 0 0.888317 14.9188 2.70262 14.6718 2.68593 -24.0566 -24.7019 0 246.409 T0314TS034_2 106 -0.378237 -3.78237 106 -0.0822275 -0.162162 -0.460417 -0.210526 -0.140526 -0.26087 -0.527582 -0.26087 0 0.888317 14.9403 2.70406 14.6718 2.68593 -24.0566 -24.7019 0 246.46 T0314TS178_4 106 -0.255014 -2.55014 106 -0.109493 -0.22973 -0.298773 -0.253731 -0.182973 -0.326087 -0.359322 -0.319149 0 0.863968 16.5697 2.80758 15.6976 2.75351 -25.4717 -24.8773 0 246.853 T0314TS024_3 106 -0.413455 -4.13455 106 -0.0197696 -0.0810811 -0.290861 -0.115385 -0.0337861 -0.130435 -0.624205 -0.206897 0 0.874914 13.1583 2.57705 12.4554 2.52215 -29.0094 -27.9902 0 248.536 T0314TS038_3 106 -0.234638 -2.34638 106 -0.0603897 -0.189189 -0.400836 -0.222222 -0.103206 -0.304348 -0.506053 -0.304348 0 0.912317 13.9091 2.63255 12.9064 2.55772 -23.3491 -23.0171 0 249.156 T0314TS178_4-scwrl 106 -0.255014 -2.55014 106 -0.107065 -0.202703 -0.289488 -0.230769 -0.182973 -0.326087 -0.359322 -0.319149 0 0.863968 16.5544 2.80665 15.6976 2.75351 -25.4717 -24.8773 0 249.906 T0314TS074_3 101 0.519418 5.19418 101 -0.0914883 -0.162162 -0.203157 -0.184615 -0.156353 -0.26087 -0.252107 -0.26087 0 0.898012 11.5884 2.45 11.0251 2.40018 -26.8868 -26.6669 41 250.631 T0314TS074_3-scwrl 103 0.519576 5.19576 103 -0.0914883 -0.162162 -0.205168 -0.1875 -0.156353 -0.26087 -0.252107 -0.26087 0 0.89928 11.8797 2.47483 11.4392 2.43705 -26.6509 -26.703 38 252.215 T0314TS211_1-scwrl 106 -0.227513 -2.27513 106 -0.0835342 -0.0945946 -0.097892 -0.159091 -0.14276 -0.152174 -0.170599 -0.269231 0 0.836857 14.8254 2.69634 13.6276 2.6121 -29.4811 -28.808 0 252.714 T0314TS013_2 106 -0.289915 -2.89915 106 -0.0568938 -0.189189 -0.329461 -0.194444 -0.0972312 -0.304348 -0.383193 -0.25 0 0.880081 14.0312 2.64128 13.506 2.60314 -22.1698 -22.2044 0 253.334 T0314TS013_2-scwrl 106 -0.287076 -2.87076 106 -0.057147 -0.202703 -0.292145 -0.189873 -0.0972312 -0.304348 -0.383193 -0.25 0 0.880081 14.1127 2.64707 13.506 2.60314 -22.1698 -22.2044 0 254.942 T0314TS211_1 106 -0.224639 -2.24639 106 -0.0835342 -0.0945946 -0.070099 -0.127273 -0.14276 -0.152174 -0.170599 -0.269231 0 0.836857 14.7779 2.69313 13.6276 2.6121 -29.4811 -28.808 0 255.582 T0314TS025_5-scwrl 106 -0.271313 -2.71313 106 -0.036716 -0.121622 -0.04136 -0.191489 -0.0627475 -0.195652 -0.0488445 -0.272727 0 0.844631 14.6899 2.68716 13.498 2.60254 -30.8962 -29.1837 0 255.614 T0314TS139_4 106 -0.412115 -4.12115 106 -0.0664777 -0.135135 -0.395842 -0.196078 -0.113177 -0.195652 -0.495062 -0.243243 0 0.897003 14.4405 2.67004 14.1815 2.65194 -22.8774 -22.6724 0 256.712 T0314TS139_4-scwrl 106 -0.412115 -4.12115 106 -0.0664777 -0.135135 -0.395842 -0.196078 -0.113177 -0.195652 -0.495062 -0.243243 0 0.897003 14.4415 2.6701 14.1815 2.65194 -22.8774 -22.6724 0 256.715 T0314TS025_5 106 -0.271513 -2.71513 106 -0.036716 -0.121622 -0.0379494 -0.155172 -0.0627475 -0.195652 -0.0488445 -0.272727 0 0.844631 14.7046 2.68816 13.498 2.60254 -30.8962 -29.1837 0 257.635 T0314TS033_4 106 -0.27534 -2.7534 106 -0.0632372 -0.22973 -0.290122 -0.246377 -0.103922 -0.326087 -0.303158 -0.263158 0 0.914918 13.9594 2.63616 13.6275 2.61209 -21.934 -22.2721 0 257.969 T0314TS027_2-scwrl 106 -0.247726 -2.47726 106 -0.0510275 -0.148649 -0.250413 -0.22449 -0.0867731 -0.217391 -0.358515 -0.294118 0 0.890631 14.1463 2.64945 13.1218 2.57428 -23.5849 -23.1161 0 258.087 T0314TS029_2-scwrl 106 -0.247726 -2.47726 106 -0.0510275 -0.148649 -0.250413 -0.22449 -0.0867731 -0.217391 -0.358515 -0.294118 0 0.890631 14.1463 2.64945 13.1218 2.57428 -23.5849 -23.1161 0 258.087 T0314TS568_3-scwrl 106 -0.264231 -2.64231 106 -0.0468403 -0.108108 -0.111804 -0.156863 -0.0458877 -0.152174 -0.00456299 -0.233333 0 0.852816 14.7574 2.69175 13.5469 2.60616 -29.9528 -29.1608 0 258.305 T0314TS664_3-scwrl 106 -0.264231 -2.64231 106 -0.0468403 -0.108108 -0.111804 -0.156863 -0.0458877 -0.152174 -0.00456299 -0.233333 0 0.852816 14.7574 2.69175 13.5469 2.60616 -29.9528 -29.1608 0 258.305 T0314TS047_2-scwrl 106 -0.296704 -2.96704 106 -0.0636902 -0.216216 -0.163191 -0.25 -0.104696 -0.304348 -0.213646 -0.325581 0 0.906549 13.4973 2.60249 12.8874 2.55625 -23.5849 -22.9969 0 258.365 T0314TS034_4 106 -0.419108 -4.19108 106 -0.0545835 -0.148649 -0.448413 -0.203704 -0.0932829 -0.23913 -0.548942 -0.25 0 0.914409 15.9508 2.76951 15.4628 2.73843 -25 -24.4544 0 258.432 T0314TS034_4-scwrl 106 -0.419108 -4.19108 106 -0.0545835 -0.148649 -0.448413 -0.203704 -0.0932829 -0.23913 -0.548942 -0.25 0 0.914409 15.9508 2.76951 15.4628 2.73843 -25 -24.4544 0 258.432 T0314TS338_3-scwrl 106 -0.116256 -1.16256 106 -0.0609971 -0.202703 -0.13201 -0.258621 -0.103811 -0.304348 -0.203526 -0.368421 0 0.899244 12.7091 2.54232 11.7941 2.4676 -20.5189 -20.9751 0 258.846 T0314TS027_1 106 -0.489123 -4.89123 106 -0.045495 -0.148649 -0.231856 -0.244444 -0.0777507 -0.23913 -0.359518 -0.37931 0 0.879331 14.2099 2.65394 13.1828 2.57892 -21.6981 -21.4682 0 258.876 T0314TS028_4 106 -0.489123 -4.89123 106 -0.045495 -0.148649 -0.231856 -0.244444 -0.0777507 -0.23913 -0.359518 -0.37931 0 0.879331 14.2099 2.65394 13.1828 2.57892 -21.6981 -21.4682 0 258.876 T0314TS029_1 106 -0.489123 -4.89123 106 -0.045495 -0.148649 -0.231856 -0.244444 -0.0777507 -0.23913 -0.359518 -0.37931 0 0.879331 14.2099 2.65394 13.1828 2.57892 -21.6981 -21.4682 0 258.876 T0314TS050_3 106 -0.489123 -4.89123 106 -0.045495 -0.148649 -0.231856 -0.244444 -0.0777507 -0.23913 -0.359518 -0.37931 0 0.879331 14.2099 2.65394 13.1828 2.57892 -21.6981 -21.4682 0 258.876 T0314TS050_5 106 -0.489123 -4.89123 106 -0.045495 -0.148649 -0.231856 -0.244444 -0.0777507 -0.23913 -0.359518 -0.37931 0 0.879331 14.2099 2.65394 13.1828 2.57892 -21.6981 -21.4682 0 258.876 T0314TS025_3 106 -0.291055 -2.91055 106 -0.0450321 -0.148649 -0.192477 -0.177419 -0.0732425 -0.217391 -0.217878 -0.25641 0 0.883598 13.8251 2.62649 13.0114 2.56582 -25.2358 -25.0069 0 259.55 T0314TS025_3-scwrl 106 -0.294263 -2.94263 106 -0.0450321 -0.148649 -0.176759 -0.189655 -0.0732425 -0.217391 -0.217878 -0.25641 0 0.883598 13.8342 2.62714 13.0114 2.56582 -25.2358 -25.0069 0 259.747 T0314TS020_5 106 -0.189525 -1.89525 106 -0.0931725 -0.27027 -0.282498 -0.266667 -0.121352 -0.391304 -0.323428 -0.333333 0 0.924636 14.6985 2.68775 14.042 2.64205 -20.5189 -20.594 0 259.823 T0314TS010_2-scwrl 106 -0.2239 -2.239 106 -0.0745733 -0.216216 -0.271118 -0.231884 -0.127013 -0.326087 -0.282331 -0.294118 0 0.912769 14.6429 2.68396 14.1682 2.651 -23.3491 -22.7425 0 259.946 T0314TS020_5-scwrl 106 -0.190602 -1.90602 106 -0.0712611 -0.256757 -0.29717 -0.275362 -0.121352 -0.391304 -0.323428 -0.333333 0 0.924636 14.7307 2.68994 14.042 2.64205 -20.5189 -20.594 0 260.502 T0314TS710_1-scwrl 106 -0.290833 -2.90833 106 -0.0274852 -0.108108 -0.263612 -0.170213 -0.0432549 -0.152174 -0.302436 -0.225806 0 0.887992 13.9781 2.63749 13.0659 2.57001 -25.2358 -24.8682 0 261.199 T0314TS027_2 106 -0.2476 -2.476 106 -0.0515674 -0.148649 -0.215591 -0.2 -0.0867731 -0.217391 -0.358515 -0.294118 0 0.890631 14.2187 2.65456 13.1218 2.57428 -23.5849 -23.1161 0 261.205 T0314TS029_2 106 -0.2476 -2.476 106 -0.0515674 -0.148649 -0.215591 -0.2 -0.0867731 -0.217391 -0.358515 -0.294118 0 0.890631 14.2187 2.65456 13.1218 2.57428 -23.5849 -23.1161 0 261.205 T0314TS047_2 106 -0.296271 -2.96271 106 -0.061262 -0.189189 -0.16363 -0.222222 -0.104696 -0.304348 -0.213646 -0.325581 0 0.906549 13.5137 2.6037 12.8874 2.55625 -23.5849 -22.9969 0 261.247 T0314TS178_3-scwrl 106 -0.0464436 -0.464436 106 -0.0934315 -0.162162 -0.20305 -0.171429 -0.159674 -0.26087 -0.296355 -0.26087 0 0.893823 16.3899 2.79666 15.6176 2.7484 -28.7736 -27.5719 0 261.473 T0314TS027_1-scwrl 106 -0.488743 -4.88743 106 -0.045495 -0.148649 -0.198534 -0.22449 -0.0777507 -0.23913 -0.359518 -0.37931 0 0.879331 14.249 2.65669 13.1828 2.57892 -21.6981 -21.4682 0 261.636 T0314TS028_4-scwrl 106 -0.488743 -4.88743 106 -0.045495 -0.148649 -0.198534 -0.22449 -0.0777507 -0.23913 -0.359518 -0.37931 0 0.879331 14.249 2.65669 13.1828 2.57892 -21.6981 -21.4682 0 261.636 T0314TS029_1-scwrl 106 -0.488743 -4.88743 106 -0.045495 -0.148649 -0.198534 -0.22449 -0.0777507 -0.23913 -0.359518 -0.37931 0 0.879331 14.249 2.65669 13.1828 2.57892 -21.6981 -21.4682 0 261.636 T0314TS050_3-scwrl 106 -0.488743 -4.88743 106 -0.045495 -0.148649 -0.198534 -0.22449 -0.0777507 -0.23913 -0.359518 -0.37931 0 0.879331 14.249 2.65669 13.1828 2.57892 -21.6981 -21.4682 0 261.636 T0314TS050_5-scwrl 106 -0.488743 -4.88743 106 -0.045495 -0.148649 -0.198534 -0.22449 -0.0777507 -0.23913 -0.359518 -0.37931 0 0.879331 14.249 2.65669 13.1828 2.57892 -21.6981 -21.4682 0 261.636 T0314TS178_3 106 -0.0464436 -0.464436 106 -0.0934315 -0.162162 -0.200022 -0.169014 -0.159674 -0.26087 -0.296355 -0.26087 0 0.893823 16.3759 2.79581 15.6176 2.7484 -28.7736 -27.5719 0 261.715 T0314TS113_5-scwrl 106 -0.140745 -1.40745 106 -0.067536 -0.216216 -0.376169 -0.25 -0.111269 -0.304348 -0.394761 -0.291667 0 0.916445 15.0288 2.70997 14.4317 2.66943 -20.0472 -19.671 0 261.986 T0314TS027_4 106 -0.460707 -4.60707 106 -0.0424326 -0.108108 -0.210576 -0.173913 -0.0525741 -0.152174 -0.325875 -0.225806 0 0.886449 13.8179 2.62597 12.8527 2.55355 -25 -24.3762 0 262.113 T0314TS029_4 106 -0.460707 -4.60707 106 -0.0424326 -0.108108 -0.210576 -0.173913 -0.0525741 -0.152174 -0.325875 -0.225806 0 0.886449 13.8179 2.62597 12.8527 2.55355 -25 -24.3762 0 262.113 T0314TS389_1-scwrl 106 0.0039558 0.039558 106 -0.0546085 -0.121622 -0.120304 -0.125 -0.0933256 -0.195652 -0.140443 -0.173077 0 0.860309 12.9511 2.56118 12.1366 2.49622 -23.8208 -23.2931 0 262.374 T0314TS027_5-scwrl 106 -0.114507 -1.14507 106 -0.0454352 -0.135135 -0.117742 -0.2 -0.0776486 -0.217391 -0.545434 -0.333333 0 0.884784 12.7109 2.54246 11.7855 2.46687 -20.0472 -20.4855 0 262.762 T0314TS029_5-scwrl 106 -0.114507 -1.14507 106 -0.0454352 -0.135135 -0.117742 -0.2 -0.0776486 -0.217391 -0.545434 -0.333333 0 0.884784 12.7109 2.54246 11.7855 2.46687 -20.0472 -20.4855 0 262.762 T0314TS338_3 106 -0.114534 -1.14534 106 -0.0607439 -0.189189 -0.0955734 -0.229508 -0.103811 -0.304348 -0.203526 -0.368421 0 0.899244 12.7803 2.5479 11.7941 2.4676 -20.5189 -20.9751 0 263.008 T0314TS389_1 106 0.00557977 0.0557977 106 -0.0546085 -0.121622 -0.10764 -0.12 -0.0933256 -0.195652 -0.140443 -0.173077 0 0.860309 12.8837 2.55596 12.1366 2.49622 -23.8208 -23.2931 0 263.075 T0314TS113_5 106 -0.139548 -1.39548 106 -0.065361 -0.202703 -0.375934 -0.241935 -0.111269 -0.304348 -0.394761 -0.291667 0 0.916445 15.0304 2.71007 14.4317 2.66943 -20.0472 -19.671 0 263.189 T0314TS033_4-scwrl 106 -0.275351 -2.75351 106 -0.0632372 -0.22973 -0.229819 -0.204819 -0.103922 -0.326087 -0.303158 -0.263158 0 0.914918 14.0716 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11.3646 2.4305 -12.0283 -11.4056 689 468.615