# cost function cost = # ( 1 * constraints ) # 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 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 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 2h1qA 244 -0.325696 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 -7 2.61046e-09 -7 -100 -100 110 -873 RT0321TS020_2-scwrl 244 -0.26975 -0.43276 -0.4 -0.548036 -0.47191 -0.624193 -0.55 -0.642485 -0.553957 0 0.87779 14.8547 2.69832 14.5034 2.67438 -28.1762 -27.7456 0 177.967 RT0321TS020_4-scwrl 244 -0.22773 -0.455334 -0.409524 -0.578924 -0.51497 -0.646174 -0.564286 -0.648303 -0.598485 0 0.882822 16.2848 2.79023 15.9874 2.7718 -28.4836 -27.1416 0 179.241 RT0321TS020_4 244 -0.22834 -0.444793 -0.414286 -0.538718 -0.505814 -0.646174 -0.564286 -0.648303 -0.598485 0 0.882822 16.2898 2.79054 15.9874 2.7718 -28.4836 -27.1416 0 182.009 RT0321TS020_2 244 -0.270635 -0.42072 -0.390476 -0.492501 -0.448087 -0.624193 -0.55 -0.642485 -0.553957 0 0.87779 14.8156 2.69568 14.5034 2.67438 -28.1762 -27.7456 0 182.921 RT0321TS020_5-scwrl 244 -0.242634 -0.398214 -0.385714 -0.556397 -0.447514 -0.589329 -0.55 -0.663789 -0.553957 0 0.90171 15.276 2.72628 14.9005 2.70139 -26.6393 -25.5269 0 191.675 RT0321TS020_5 244 -0.244471 -0.398214 -0.385714 -0.505192 -0.445055 -0.589329 -0.55 -0.663789 -0.553957 0 0.90171 15.3038 2.7281 14.9005 2.70139 -26.6393 -25.5269 0 194.422 T0321TS038_2-scwrl 244 -0.141193 -0.265447 -0.238095 -0.556721 -0.543478 -0.387026 -0.328571 -0.635379 -0.647887 0 0.882658 16.4475 2.80018 15.9029 2.7665 -28.0738 -27.0551 0 202.228 T0321TS038_1-scwrl 244 -0.309315 -0.384863 -0.361905 -0.542063 -0.558824 -0.54129 -0.492857 -0.627883 -0.669903 0 0.901946 18.7408 2.9307 18.2443 2.90385 -25.1025 -24.1205 0 205.154 T0321TS004_5 244 -0.169508 -0.301419 -0.314286 -0.647086 -0.478261 -0.408476 -0.428571 -0.732176 -0.582524 0 0.905271 17.3761 2.85509 16.8507 2.82439 -24.7951 -24.0522 0 208.297 T0321TS050_4 244 -0.169508 -0.301419 -0.314286 -0.647086 -0.478261 -0.408476 -0.428571 -0.732176 -0.582524 0 0.905271 17.3761 2.85509 16.8507 2.82439 -24.7951 -24.0522 0 208.297 T0321TS004_5-scwrl 244 -0.167175 -0.303067 -0.309524 -0.636115 -0.474453 -0.408476 -0.428571 -0.732176 -0.582524 0 0.905271 17.4151 2.85734 16.8507 2.82439 -24.7951 -24.0522 0 209.27 T0321TS050_4-scwrl 244 -0.167175 -0.303067 -0.309524 -0.636115 -0.474453 -0.408476 -0.428571 -0.732176 -0.582524 0 0.905271 17.4151 2.85734 16.8507 2.82439 -24.7951 -24.0522 0 209.27 T0321TS038_1 244 -0.308878 -0.373237 -0.347619 -0.520566 -0.521429 -0.54129 -0.492857 -0.627883 -0.669903 0 0.901946 18.7519 2.9313 18.2443 2.90385 -25.1025 -24.1205 0 209.415 RT0321TS020_3-scwrl 244 -0.251075 -0.375414 -0.338095 -0.427809 -0.408046 -0.539727 -0.464286 -0.574733 -0.507812 0 0.893167 15.7464 2.75661 15.4288 2.73623 -24.8975 -24.3036 0 209.667 T0321TS024_1-scwrl 244 -0.412351 -0.262326 -0.242857 -0.58053 -0.414634 -0.381425 -0.335714 -0.66282 -0.552941 0 0.891618 16.7459 2.81815 16.2824 2.79009 -28.8934 -27.5675 0 209.854 T0321TS415_1 244 0.838003 -0.228522 -0.190476 -0.456901 -0.330579 -0.294249 -0.257143 -0.595456 -0.439024 0 0.880407 13.5336 2.60518 12.6791 2.53996 -28.6885 -27.764 0 210.826 T0321TS415_1-scwrl 244 0.842771 -0.202294 -0.185714 -0.473823 -0.348214 -0.294249 -0.257143 -0.595456 -0.439024 0 0.880407 13.6351 2.61265 12.6791 2.53996 -28.6885 -27.764 0 210.909 T0321TS389_1 244 -0.183407 -0.26732 -0.261905 -0.434215 -0.361842 -0.362835 -0.35 -0.47777 -0.433628 0 0.895722 13.5697 2.60784 12.8697 2.55488 -27.0492 -26.2287 0 211.281 T0321TS389_1-scwrl 244 -0.180771 -0.26732 -0.261905 -0.425961 -0.369128 -0.362835 -0.35 -0.47777 -0.433628 0 0.895722 13.5901 2.60934 12.8697 2.55488 -27.0492 -26.2287 0 211.382 T0321TS664_5-scwrl 244 -0.1837 -0.372452 -0.309524 -0.50785 -0.515873 -0.538115 -0.428571 -0.647063 -0.638298 0 0.915654 17.4968 2.86202 17.1037 2.8393 -25.1025 -23.9683 0 211.604 T0321TS024_1 244 -0.40406 -0.258593 -0.238095 -0.568602 -0.381679 -0.381425 -0.335714 -0.66282 -0.552941 0 0.891618 16.6903 2.81483 16.2824 2.79009 -28.8934 -27.5675 0 212.407 T0321TS004_2-scwrl 244 -0.199702 -0.364749 -0.32381 -0.494983 -0.515152 -0.52612 -0.45 -0.570636 -0.623762 0 0.915877 17.4983 2.8621 17.0926 2.83865 -25.3074 -24.1421 0 212.419 RT0321TS020_3 244 -0.25014 -0.373478 -0.333333 -0.386788 -0.391061 -0.539727 -0.464286 -0.574733 -0.507812 0 0.893167 15.7355 2.75592 15.4288 2.73623 -24.8975 -24.3036 0 212.878 T0321TS004_2 244 -0.198596 -0.353054 -0.314286 -0.50836 -0.511628 -0.52612 -0.45 -0.570636 -0.623762 0 0.915877 17.5173 2.86319 17.0926 2.83865 -25.3074 -24.1421 0 213.025 T0321TS034_1 244 0.0608772 -0.300623 -0.271429 -0.544727 -0.467213 -0.412126 -0.357143 -0.653363 -0.574713 0 0.921242 15.8549 2.76348 15.283 2.72674 -25 -24.2783 0 214.321 T0321TS024_3 244 -0.19628 -0.338043 -0.32381 -0.637732 -0.515152 -0.497069 -0.45 -0.668802 -0.649485 0 0.902496 21.8831 3.08572 21.6182 3.07354 -27.0492 -25.7746 0 214.491 T0321TS018_2-scwrl 244 -0.191571 -0.346734 -0.304762 -0.502095 -0.484848 -0.497006 -0.428571 -0.713151 -0.618557 0 0.915268 17.5277 2.86378 17.1347 2.84111 -25.1025 -23.8285 0 215.093 T0321TS034_1-scwrl 244 0.0608772 -0.300623 -0.271429 -0.52746 -0.467213 -0.412126 -0.357143 -0.653363 -0.574713 0 0.921242 15.8636 2.76403 15.283 2.72674 -25 -24.2783 0 215.203 T0321TS671_2-scwrl 244 -0.176895 -0.369672 -0.295238 -0.446085 -0.53913 -0.530326 -0.407143 -0.666605 -0.647727 0 0.918743 17.4332 2.85838 17.0397 2.83555 -24.5902 -23.6876 0 215.556 T0321TS024_3-scwrl 244 -0.204598 -0.336709 -0.319048 -0.592544 -0.544715 -0.497069 -0.45 -0.668802 -0.649485 0 0.902496 21.9314 3.08792 21.6182 3.07354 -27.0492 -25.7746 0 215.654 T0321TS664_5 244 -0.18083 -0.362349 -0.304762 -0.443378 -0.503937 -0.538115 -0.428571 -0.647063 -0.638298 0 0.915654 17.5382 2.86438 17.1037 2.8393 -25.1025 -23.9683 0 216.251 T0321TS010_3-scwrl 244 -0.255125 -0.356909 -0.361905 -0.556251 -0.520548 -0.518416 -0.5 -0.609502 -0.578512 0 0.920614 18.1059 2.89624 17.6052 2.86819 -22.0287 -20.866 0 216.797 T0321TS568_5 244 -0.159937 -0.280313 -0.295238 -0.54032 -0.492063 -0.375612 -0.4 -0.628418 -0.583333 0 0.906948 17.4078 2.85692 16.8673 2.82538 -24.8975 -23.9577 0 217.018 T0321TS664_3 244 -0.159937 -0.280313 -0.295238 -0.54032 -0.492063 -0.375612 -0.4 -0.628418 -0.583333 0 0.906948 17.4078 2.85692 16.8673 2.82538 -24.8975 -23.9577 0 217.018 RT0321TS020_1-scwrl 244 -0.198554 -0.411971 -0.366667 -0.461411 -0.445087 -0.607555 -0.507143 -0.59534 -0.541985 0 0.893654 21.1215 3.05029 20.8415 3.03695 -26.332 -25.2015 0 218.289 T0321TS038_2 244 -0.134714 -0.249212 -0.22381 -0.367829 -0.431193 -0.387026 -0.328571 -0.635379 -0.647887 0 0.882658 16.2839 2.79018 15.9029 2.7665 -28.0738 -27.0551 0 218.463 T0321TS018_2 244 -0.192557 -0.337374 -0.309524 -0.494754 -0.430464 -0.497006 -0.428571 -0.713151 -0.618557 0 0.915268 17.5586 2.86555 17.1347 2.84111 -25.1025 -23.8285 0 218.471 T0321TS010_3 244 -0.250795 -0.360553 -0.357143 -0.542475 -0.490196 -0.518416 -0.5 -0.609502 -0.578512 0 0.920614 18.1245 2.89726 17.6052 2.86819 -22.0287 -20.866 0 219.095 RT0321TS020_1 244 -0.199617 -0.413073 -0.371429 -0.444452 -0.435754 -0.607555 -0.507143 -0.59534 -0.541985 0 0.893654 21.0977 3.04916 20.8415 3.03695 -26.332 -25.2015 0 219.271 T0321TS568_5-scwrl 244 -0.154599 -0.276644 -0.290476 -0.498376 -0.491935 -0.375612 -0.4 -0.628418 -0.583333 0 0.906948 17.4274 2.85804 16.8673 2.82538 -24.8975 -23.9577 0 219.582 T0321TS664_3-scwrl 244 -0.154599 -0.276644 -0.290476 -0.498376 -0.491935 -0.375612 -0.4 -0.628418 -0.583333 0 0.906948 17.4274 2.85804 16.8673 2.82538 -24.8975 -23.9577 0 219.582 T0321TS125_1 244 -0.423566 -0.210785 -0.185714 -0.453393 -0.410526 -0.306948 -0.257143 -0.855337 -0.654545 0 0.912755 15.2269 2.72306 14.6218 2.68251 -27.8689 -26.4841 0 220.22 T0321TS671_2 244 -0.171435 -0.36745 -0.295238 -0.424374 -0.466165 -0.530326 -0.407143 -0.666605 -0.647727 0 0.918743 17.48 2.86106 17.0397 2.83555 -24.5902 -23.6876 0 220.495 T0321TS125_1u 244 -0.404465 -0.209661 -0.185714 -0.44302 -0.414894 -0.306948 -0.257143 -0.855337 -0.654545 0 0.912755 15.2486 2.72448 14.6218 2.68251 -27.8689 -26.4841 0 220.626 T0321TS125_1u-scwrl 244 -0.404465 -0.209661 -0.185714 -0.44302 -0.414894 -0.306948 -0.257143 -0.855337 -0.654545 0 0.912755 15.2486 2.72448 14.6218 2.68251 -27.8689 -26.4841 0 220.626 T0321TS113_3-scwrl 244 -0.166584 -0.290103 -0.314286 -0.478304 -0.464789 -0.431794 -0.442857 -0.552667 -0.553571 0 0.909191 17.1055 2.8394 16.5654 2.80732 -23.9754 -23.1158 0 221.163 T0321TS113_3 244 -0.165037 -0.290103 -0.314286 -0.46998 -0.455172 -0.431794 -0.442857 -0.552667 -0.553571 0 0.909191 17.1157 2.84 16.5654 2.80732 -23.9754 -23.1158 0 222.081 T0321TS024_4-scwrl 244 -0.412505 -0.203932 -0.166667 -0.41631 -0.336538 -0.312046 -0.235714 -0.563614 -0.485294 0 0.897831 13.7685 2.62238 13.4575 2.59954 -28.2787 -26.632 0 222.286 T0321TS038_3-scwrl 244 -0.082293 -0.320902 -0.342857 -0.572408 -0.533333 -0.442409 -0.457143 -0.63471 -0.587156 0 0.906932 22.5551 3.11596 22.1053 3.09582 -25.8197 -24.486 0 223.325 T0321TS018_3-scwrl 244 -0.148423 -0.235607 -0.219048 -0.346252 -0.319444 -0.30763 -0.278571 -0.371821 -0.39 0 0.89934 13.6513 2.61383 12.9621 2.56203 -26.6393 -26.2681 0 225.808 T0321TS307_2 244 -0.200563 -0.121141 -0.133333 -0.678792 -0.333333 -0.188475 -0.192857 -0.920062 -0.519231 0 0.911969 15.8379 2.7624 15.3529 2.73131 -26.2295 -25.4134 0 227.838 T0321TS024_4 244 -0.399741 -0.213394 -0.161905 -0.345075 -0.285714 -0.312046 -0.235714 -0.563614 -0.485294 0 0.897831 13.829 2.62677 13.4575 2.59954 -28.2787 -26.632 0 228.307 T0321TS113_4-scwrl 244 -0.101629 -0.312103 -0.314286 -0.472238 -0.461538 -0.476356 -0.442857 -0.56571 -0.553571 0 0.90715 20.2214 3.00674 19.8562 2.98852 -25.1025 -24.1296 0 228.696 T0321TS125_2 244 -0.475619 -0.1696 -0.147619 -0.303538 -0.392405 -0.242705 -0.192857 -0.729336 -0.613636 0 0.887193 14.578 2.67951 14.0326 2.64139 -27.3566 -25.9257 0 228.737 T0321TS307_2-scwrl 244 -0.181914 -0.131147 -0.133333 -0.672277 -0.311111 -0.188475 -0.192857 -0.920062 -0.519231 0 0.911969 15.9162 2.76734 15.3529 2.73131 -26.2295 -25.4134 0 228.947 T0321TS018_1-scwrl 244 -0.221889 -0.327651 -0.304762 -0.581643 -0.492308 -0.482205 -0.428571 -0.707278 -0.566038 0 0.912007 22.4569 3.1116 22.1156 3.09628 -24.4877 -23.5841 0 228.965 T0321TS568_3 244 -0.162015 -0.31588 -0.295238 -0.548725 -0.488189 -0.447774 -0.407143 -0.74094 -0.59375 0 0.902078 22.1848 3.09941 21.8716 3.08519 -24.4877 -23.6449 0 229.02 T0321TS113_4 244 -0.103154 -0.310546 -0.314286 -0.464927 -0.461538 -0.476356 -0.442857 -0.56571 -0.553571 0 0.90715 20.2096 3.00616 19.8562 2.98852 -25.1025 -24.1296 0 229.119 T0321TS267_1 244 -0.2422 -0.222202 -0.2 -0.604578 -0.362069 -0.32013 -0.271429 -0.686638 -0.493506 0 0.910519 17.8019 2.8793 17.4506 2.85937 -26.4344 -25.4551 0 229.612 T0321TS125_2u 244 -0.446613 -0.167911 -0.138095 -0.295109 -0.386667 -0.242705 -0.192857 -0.729336 -0.613636 0 0.887193 14.6167 2.68217 14.0326 2.64139 -27.3566 -25.9257 0 230.099 T0321TS125_2u-scwrl 244 -0.446613 -0.167911 -0.138095 -0.295109 -0.386667 -0.242705 -0.192857 -0.729336 -0.613636 0 0.887193 14.6167 2.68217 14.0326 2.64139 -27.3566 -25.9257 0 230.099 T0321TS024_2 244 -0.375492 -0.198724 -0.2 -0.571457 -0.375 -0.284484 -0.278571 -0.648142 -0.52 0 0.90073 16.2981 2.79105 15.9742 2.77098 -23.3607 -22.357 0 230.673 T0321TS038_3 244 -0.0913043 -0.320325 -0.32381 -0.535839 -0.43871 -0.442409 -0.457143 -0.63471 -0.587156 0 0.906932 22.5137 3.11412 22.1053 3.09582 -25.8197 -24.486 0 230.801 T0321TS651_1-scwrl 244 -0.225196 -0.27964 -0.27619 -0.610047 -0.479339 -0.420211 -0.378571 -0.781898 -0.602273 0 0.91087 22.3603 3.10729 22.0334 3.09256 -24.7951 -23.9255 0 230.895 T0321TS698_1-scwrl 244 -0.225196 -0.27964 -0.27619 -0.610047 -0.479339 -0.420211 -0.378571 -0.781898 -0.602273 0 0.91087 22.3603 3.10729 22.0334 3.09256 -24.7951 -23.9255 0 230.895 T0321TS018_3 244 -0.145477 -0.223141 -0.219048 -0.272491 -0.300654 -0.30763 -0.278571 -0.371821 -0.39 0 0.89934 13.6499 2.61373 12.9621 2.56203 -26.6393 -26.2681 0 231.055 T0321TS415_2-scwrl 244 0.721916 -0.210196 -0.180952 -0.437219 -0.290076 -0.242397 -0.214286 -0.497303 -0.344828 0 0.911407 12.7588 2.54622 12.1572 2.49792 -23.5656 -22.7298 0 231.131 T0321TS091_1 243 -0.0157772 -0.160316 -0.161905 -0.462241 -0.298246 -0.245505 -0.228571 -0.518958 -0.415584 0 0.910913 12.3469 2.5134 11.65 2.45531 -23.1557 -22.8247 9 231.409 T0321TS091_1-scwrl 243 -0.0157772 -0.160316 -0.161905 -0.462241 -0.298246 -0.245505 -0.228571 -0.518958 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475.432 T0321TS239_4_1 129 -0.481278 -0.136729 -0.119048 -0.382333 -0.409836 -0.212899 -0.178571 -0.382333 -0.409836 0 0.935705 8.28646 2.11462 8.26223 2.11169 -24.3852 -23.0525 1313 475.432 T0321TS074_4 101 0.521154 -0.202329 -0.185714 -0.576475 -0.565217 -0.311313 -0.264286 -0.723688 -0.672727 0 0.969885 12.6188 2.53519 12.176 2.49947 -10.3484 -10.1933 1176 476.144 T0321TS074_2-scwrl 100 0.494553 -0.228778 -0.180952 -0.498853 -0.506667 -0.327822 -0.257143 -0.639084 -0.72 0 0.968068 12.9224 2.55896 12.4475 2.52152 -10.5533 -10.8721 1146 476.394 T0321TS261_1_1-scwrl 98 -0.567338 -0.141137 -0.109524 -0.441769 -0.383333 -0.20403 -0.157143 -0.434938 -0.415094 0 0.939259 11.4849 2.44104 11.3785 2.43173 -20.6967 -19.4529 1182 476.59 T0321AL242_5 241 0 -0.172773 -0.142857 -0.24236 -0.232558 -0.269023 -0.214286 -0.24236 -0.232558 0 0.93509 15.4545 2.7379 15.4966 2.74062 -15.7787 -15.5841 973 479.191 T0321TS349_4-scwrl 119 0.272464 -0.0936618 -0.0761905 -0.239269 -0.363636 -0.128851 -0.107143 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T0321AL381_5-scwrl 96 -0.489522 -0.115621 -0.104762 -0.410991 -0.423077 -0.157564 -0.142857 -0.41991 -0.434783 0 0.949756 11.2353 2.41906 10.8052 2.38003 -19.1598 -18.1303 1187 481.855 T0321TS074_4-scwrl 99 0.519356 -0.203154 -0.185714 -0.559154 -0.534247 -0.310119 -0.257143 -0.722226 -0.666667 0 0.969773 12.5655 2.53095 12.1907 2.50067 -10.2459 -10.1713 1195 482.466 T0321TS239_2_2-scwrl 124 1.15823 -0.136626 -0.114286 -0.42412 -0.3 -0.197006 -0.164286 -0.453235 -0.343284 0 0.958548 16.4046 2.79756 15.8622 2.76394 -13.5246 -13.4114 994 484.077 T0321TS186_1 165 2.56422 -0.0605694 -0.0809524 -0.201311 -0.246377 -0.0912967 -0.114286 -0.227808 -0.271186 1 0.972014 22.3163 3.10532 22.0255 3.0922 -8.91393 -8.87556 667 484.959 T0321AL242_2-scwrl 126 0.80454 -0.15522 -0.104762 -0.52255 -0.318841 -0.236197 -0.142857 -0.569439 -0.384615 0 0.970765 17.5447 2.86475 16.8276 2.82302 -9.01639 -9.11368 970 486.58 T0321TS383_3-scwrl 158 3.69578 -0.0916317 -0.0714286 -0.263107 -0.192308 -0.124417 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T0321TS351_4-scwrl 80 -0.146719 -0.069301 -0.0761905 -0.544827 -0.444444 -0.102679 -0.107143 -0.744591 -0.535714 0 0.972901 7.91306 2.06851 7.00689 1.94689 -14.5492 -14.0982 1328 490.698 T0321TS239_5_2-scwrl 106 -0.464046 -0.0968215 -0.0809524 -0.400841 -0.293103 -0.150759 -0.121429 -0.460792 -0.354167 0 0.954585 12.6428 2.53709 12.3735 2.51555 -17.0082 -16.0082 1119 491.508 T0321TS298_5-scwrl 80 -0.143894 -0.0573619 -0.0714286 -0.593564 -0.428571 -0.0840892 -0.1 -0.646755 -0.5 0 0.973745 7.92483 2.07 7.08819 1.95843 -14.5492 -14.1833 1328 491.965 T0321TS351_2-scwrl 80 -0.143894 -0.0573619 -0.0714286 -0.593564 -0.428571 -0.0840892 -0.1 -0.646755 -0.5 0 0.973745 7.92483 2.07 7.08819 1.95843 -14.5492 -14.1833 1328 491.965 T0321TS351_3-scwrl 80 -0.143894 -0.0573619 -0.0714286 -0.593564 -0.428571 -0.0840892 -0.1 -0.646755 -0.5 0 0.973745 7.92483 2.07 7.08819 1.95843 -14.5492 -14.1833 1328 491.965 T0321TS186_1-scwrl 159 2.55699 -0.0607609 -0.0857143 -0.207178 -0.264706 -0.0912967 -0.114286 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