Results for CAPRI round 27 target T58

M.F. Lensink and S.J. Wodak

Comments, suggestions, questions: marc.lensink(at)ulb.ac.be

Text version of this file.

Text version of predictor and scorer results, including correct uploader results.

Results for:

Number of analysed predictions: 230

Clashes threshold filtering: 93.98
Average: 23.98
StdDev: 35.00
Sequence Identity threshold filtering: 70.0

Eliminated 14, remaining 216 predictions

Removed predictions:

(nclash > 93.98)
prediction f(nat) f(non-nat) f(IR) f(OP) IA d(L) nclash L_rmsd I_rmsdBB I_rmsdSC theta(L) seq ID M_rmsd classification source
(ligand) (receptor) (ligand) (receptor) (ligand) (receptor)
unbound 0.775 0.244 0.941 0.818 0.000 0.036 1963.1 0.141 118 0.347 0.285 1.124 0.93 99.40 0.272 0.314 clashes,high
interface 0.800 0.238 0.941 0.788 0.000 0.071 2051.4 0.344 118 0.698 0.366 1.150 3.20 99.40 0.272 0.314 clashes,high
T58_P06.M03 0.188 0.839 0.588 0.697 0.286 0.179 1951.2 3.408 142 12.403 5.821 6.296 87.53 99.40 0.319 0.314 clashes,incorrect
T58_P06.M02 0.000 1.000 0.000 0.364 1.000 0.478 1702.6 18.871 177 27.804 12.107 12.777 168.81 99.40 0.319 0.314 clashes,incorrect
T58_P06.M06 0.000 1.000 0.000 0.212 1.000 0.588 1363.3 22.176 141 27.907 10.075 10.717 175.95 99.40 0.319 0.314 clashes,incorrect
T58_P06.M01 0.087 0.918 0.735 0.182 0.107 0.750 1912.7 29.724 201 32.225 8.717 8.722 81.22 99.40 0.319 0.314 clashes,incorrect
T58_P06.M04 0.000 1.000 0.000 0.212 1.000 0.588 1396.2 27.183 99 32.519 13.082 14.321 119.54 99.40 0.319 0.314 clashes,incorrect
T58_P27.M04 0.025 0.978 0.706 0.394 0.333 0.581 2157.1 32.102 94 37.691 11.788 12.415 175.19 99.40 0.272 0.314 clashes,incorrect
T58_P27.M06 0.000 1.000 0.882 0.455 0.286 0.674 2948.0 34.372 147 37.823 11.369 12.414 100.97 99.40 0.272 0.314 clashes,incorrect
T58_P27.M05 0.013 0.990 0.588 0.303 0.310 0.655 2025.8 35.634 99 39.660 12.443 13.638 113.95 99.40 0.272 0.314 clashes,incorrect
T58_P06.M08 0.000 1.000 0.265 0.091 0.750 0.900 2308.7 46.904 191 49.803 15.252 16.353 108.71 99.40 0.319 0.314 clashes,incorrect
T58_P06.M09 0.000 1.000 0.324 0.000 0.476 1.000 1392.0 48.591 207 52.790 14.333 14.075 168.51 99.40 0.319 0.314 clashes,incorrect
T58_P06.M05 0.000 1.000 0.912 0.121 0.088 0.882 2302.3 55.347 176 58.491 16.060 16.235 170.91 99.40 0.319 0.314 clashes,incorrect
T58_P06.M07 0.000 1.000 0.676 0.000 0.080 1.000 1690.0 58.416 131 61.040 15.686 16.134 158.30 99.40 0.319 0.314 clashes,incorrect

Eliminated 0, remaining 216 predictions

Removed predictions:

(seqid < 70.0)
prediction f(nat) f(non-nat) f(IR) f(OP) IA d(L) nclash L_rmsd I_rmsdBB I_rmsdSC theta(L) seq ID M_rmsd classification source
(ligand) (receptor) (ligand) (receptor) (ligand) (receptor)

Incorrect predictions 185, remaining 31 predictions

Incorrect predictions:

((f(nat) < 0.1) || ((L_rmsd > 10.0) && (I_rmsdbb > 4.0)))
prediction f(nat) f(non-nat) f(IR) f(OP) IA d(L) nclash L_rmsd I_rmsdBB I_rmsdSC theta(L) seq ID M_rmsd classification source
(ligand) (receptor) (ligand) (receptor) (ligand) (receptor)
T58_P37.M04 0.188 0.659 0.559 0.667 0.095 0.185 1546.9 10.317 11 12.390 4.457 5.249 40.23 99.40 0.602 0.613 incorrect
T58_P20.M10 0.162 0.629 0.588 0.546 0.091 0.217 1375.3 11.098 3 12.889 4.045 4.560 39.29 99.40 0.272 0.315 incorrect
T58_P41.M03 0.013 0.944 0.324 0.364 0.000 0.143 800.6 13.704 3 14.952 4.457 4.501 39.61 99.40 0.325 0.319 incorrect
T58_P09.M06 0.050 0.911 0.471 0.606 0.385 0.200 1575.6 8.718 2 16.232 6.763 7.056 82.97 99.40 0.277 0.314 incorrect
T58_P25.M09 0.013 0.979 0.206 0.546 0.533 0.182 1391.0 8.595 7 16.602 7.492 8.060 91.76 99.40 0.622 0.606 incorrect
T58_P19.M08 0.025 0.960 0.618 0.242 0.045 0.467 1354.6 16.940 8 17.113 6.035 6.388 15.26 99.40 0.881 0.328 incorrect
T58_P18.M08 0.225 0.550 0.529 0.546 0.100 0.182 1457.3 15.711 1 18.182 4.887 4.976 69.51 99.40 0.366 0.356 incorrect
T58_P17.M10 0.162 0.837 0.735 0.758 0.194 0.265 2306.2 15.963 17 18.649 5.653 6.602 59.46 99.40 0.532 0.680 incorrect
T58_P41.M06 0.112 0.727 0.529 0.485 0.000 0.238 1327.7 14.418 3 18.801 6.154 6.183 73.14 99.40 0.592 0.319 incorrect
T58_P41.M10 0.087 0.806 0.559 0.667 0.000 0.214 1490.0 17.159 4 18.935 5.403 6.058 46.08 99.40 0.592 0.583 incorrect
T58_P25.M10 0.013 0.965 0.265 0.303 0.250 0.167 973.5 18.241 7 19.395 7.653 7.901 39.20 99.40 0.555 0.621 incorrect
T58_P35.M02 0.000 1.000 0.471 0.242 0.333 0.600 1576.5 18.467 43 19.720 7.986 8.333 39.83 99.40 0.364 0.350 incorrect
T58_P19.M05 0.038 0.954 0.471 0.788 0.448 0.161 1993.7 0.936 5 19.882 10.037 10.744 171.48 99.40 0.849 0.361 incorrect
T58_P32.M01 0.025 0.967 0.441 0.576 0.423 0.174 1602.0 2.130 25 20.001 9.842 10.365 167.77 99.40 0.879 0.315 incorrect
T58_P22.M08 0.050 0.936 0.500 0.515 0.393 0.150 1605.5 2.005 14 20.058 9.862 10.463 168.38 99.40 0.977 0.759 incorrect
T58_P22.M05 0.112 0.886 0.676 0.485 0.115 0.429 2139.7 8.165 23 20.083 9.118 9.423 130.06 99.40 0.845 0.668 incorrect
T58_P22.M09 0.025 0.939 0.412 0.455 0.333 0.062 1331.3 5.561 6 20.159 10.441 11.222 179.68 99.10 0.272 0.315 incorrect
T58_P41.M07 0.100 0.790 0.618 0.515 0.087 0.261 1534.7 14.515 2 20.307 7.091 7.225 87.35 99.40 0.491 0.319 incorrect
T58_P35.M01 0.038 0.942 0.324 0.546 0.421 0.182 1304.2 2.467 44 20.316 10.055 10.806 168.55 99.40 0.364 0.350 incorrect
T58_P41.M04 0.000 1.000 0.206 0.394 0.125 0.071 827.5 19.514 1 20.870 5.926 6.241 47.46 99.40 0.491 0.319 incorrect
T58_P19.M09 0.013 0.986 0.500 0.576 0.514 0.208 1925.3 10.125 5 20.910 10.046 10.657 175.81 99.40 0.980 0.348 incorrect
T58_P09.M04 0.025 0.952 0.529 0.515 0.217 0.346 1646.1 9.960 4 20.977 10.097 10.203 131.54 99.40 0.279 0.314 incorrect
T58_P32.M05 0.050 0.938 0.471 0.606 0.500 0.200 1693.5 10.473 16 21.020 10.139 10.684 169.91 99.40 0.995 0.315 incorrect
T58_P34.M02 0.038 0.952 0.412 0.576 0.548 0.269 1704.3 9.003 7 21.063 10.336 10.843 154.71 99.40 0.326 0.366 incorrect
T58_P22.M03 0.125 0.836 0.559 0.424 0.208 0.333 1748.1 12.451 25 21.103 8.591 8.775 114.42 99.40 0.956 0.712 incorrect
T58_P37.M03 0.175 0.800 0.588 0.727 0.000 0.250 1865.7 19.126 21 21.354 6.256 6.975 54.87 99.40 0.634 0.723 incorrect
T58_P05.M03 0.000 1.000 0.000 0.758 1.000 0.405 3031.7 14.408 44 21.727 8.379 9.779 160.85 99.40 1.921 1.637 incorrect
T58_P45.M02 0.000 1.000 0.471 0.394 0.360 0.480 1595.9 19.719 59 21.860 7.452 7.958 68.58 99.40 0.468 0.552 incorrect
T58_P45.M01 0.000 1.000 0.471 0.394 0.385 0.435 1716.2 19.684 54 21.902 7.495 8.222 70.54 99.40 0.445 0.638 incorrect
T58_P09.M05 0.087 0.897 0.559 0.697 0.457 0.179 2228.3 7.805 14 21.998 9.773 10.492 175.18 99.40 0.281 0.314 incorrect
T58_P25.M03 0.125 0.787 0.382 0.667 0.071 0.154 1362.0 18.539 12 22.007 6.899 7.643 70.09 99.40 0.583 0.721 incorrect
T58_P20.M06 0.075 0.842 0.618 0.364 0.045 0.294 1304.8 20.862 3 22.752 6.275 6.788 53.97 100.00 0.272 0.315 incorrect
T58_P27.M09 0.112 0.892 0.647 0.546 0.214 0.333 1893.2 13.672 85 22.903 9.882 10.759 131.97 99.40 0.272 0.314 incorrect
T58_P17.M08 0.100 0.895 0.794 0.606 0.156 0.500 2504.6 20.595 15 22.933 6.537 6.649 57.32 99.40 0.607 0.480 incorrect
T58_P48.M09 0.087 0.895 0.324 0.424 0.577 0.517 1893.1 14.460 31 23.013 10.968 11.217 124.72 99.40 0.324 0.352 incorrect
T58_P44.M08 0.150 0.778 0.765 0.515 0.037 0.346 1846.8 21.266 26 23.120 6.163 6.751 55.69 99.40 0.272 0.314 incorrect
T58_P37.M09 0.275 0.542 0.529 0.546 0.100 0.182 1484.4 20.998 15 23.132 5.854 5.963 70.71 99.40 0.612 0.599 incorrect
T58_P22.M04 0.025 0.926 0.441 0.303 0.000 0.412 1093.2 13.502 4 23.156 10.205 10.347 135.24 99.10 0.272 0.315 incorrect
T58_P25.M07 0.262 0.553 0.529 0.576 0.100 0.269 1659.1 21.085 11 23.189 5.778 6.076 68.91 99.40 0.587 0.594 incorrect
T58_P25.M01 0.138 0.807 0.441 0.636 0.167 0.160 1624.6 19.470 16 23.256 7.226 7.883 75.88 99.40 0.642 0.698 incorrect
T58_P37.M01 0.138 0.807 0.441 0.636 0.167 0.160 1624.6 19.470 16 23.256 7.226 7.883 75.88 99.40 0.642 0.698 incorrect
T58_P22.M01 0.125 0.815 0.471 0.455 0.059 0.318 1451.6 16.097 19 23.294 8.543 8.559 113.19 99.40 0.920 0.693 incorrect
T58_P23.M03 0.262 0.720 0.559 0.546 0.174 0.400 1993.6 21.599 15 23.438 5.862 5.895 70.82 99.40 0.345 0.369 incorrect
T58_P19.M03 0.038 0.961 0.618 0.515 0.382 0.500 2275.4 21.984 9 23.659 6.815 7.149 62.16 99.40 0.838 0.421 incorrect
T58_P25.M02 0.087 0.865 0.529 0.636 0.053 0.222 1582.3 20.293 16 23.689 7.316 8.110 72.10 99.40 0.635 0.644 incorrect
T58_P37.M02 0.087 0.865 0.529 0.636 0.053 0.222 1582.3 20.293 16 23.689 7.316 8.110 72.10 99.40 0.635 0.644 incorrect
T58_P31.M10 0.112 0.885 0.765 0.667 0.133 0.476 2207.0 21.620 13 23.865 6.712 6.751 59.34 99.40 0.790 0.501 incorrect
T58_P41.M08 0.087 0.682 0.324 0.364 0.214 0.077 912.9 21.422 0 23.992 6.738 7.254 74.66 99.40 0.325 0.587 incorrect
T58_P05.M06 0.000 1.000 0.118 0.758 0.909 0.419 3363.3 18.543 39 24.099 8.899 10.169 128.02 99.40 2.586 1.474 incorrect
T58_P22.M02 0.075 0.842 0.676 0.424 0.042 0.333 1369.6 16.007 5 24.110 9.399 9.580 122.52 99.10 0.272 0.315 incorrect
T58_P25.M04 0.125 0.800 0.618 0.606 0.045 0.231 1469.0 21.163 12 24.197 7.191 7.795 68.93 99.40 0.601 0.587 incorrect
T58_P32.M08 0.050 0.932 0.382 0.636 0.381 0.160 1564.0 13.061 18 24.308 9.747 10.479 174.17 99.40 0.803 0.315 incorrect
T58_P35.M05 0.038 0.952 0.382 0.636 0.480 0.192 1597.3 13.052 79 24.545 9.946 10.843 171.80 99.40 0.364 0.350 incorrect
T58_P48.M06 0.188 0.750 0.559 0.485 0.095 0.385 1738.6 22.810 16 24.560 6.164 6.211 70.83 99.40 0.340 0.374 incorrect
T58_P44.M02 0.213 0.726 0.559 0.546 0.050 0.357 1620.4 22.956 33 24.592 5.964 6.069 65.50 99.40 0.272 0.314 incorrect
T58_P25.M08 0.237 0.612 0.500 0.515 0.056 0.261 1540.5 22.315 11 24.613 6.172 6.313 75.58 99.40 0.627 0.579 incorrect
T58_P23.M06 0.125 0.830 0.706 0.606 0.040 0.444 1830.9 22.300 5 24.927 7.062 7.189 65.51 99.40 0.304 0.343 incorrect
T58_P20.M05 0.075 0.864 0.618 0.364 0.045 0.333 1359.8 22.838 3 25.031 6.911 7.424 62.56 100.00 0.272 0.315 incorrect
T58_P23.M09 0.112 0.833 0.706 0.455 0.040 0.318 1636.0 22.990 5 25.130 6.817 7.237 63.51 99.40 0.282 0.346 incorrect
T58_P37.M06 0.125 0.821 0.647 0.636 0.044 0.250 1758.7 21.957 17 25.254 7.376 8.048 74.08 99.40 0.559 0.658 incorrect
T58_P42.M08 0.075 0.920 0.794 0.576 0.129 0.345 1912.1 16.126 7 25.292 10.439 11.390 141.92 99.40 0.328 0.319 incorrect
T58_P44.M10 0.250 0.677 0.559 0.576 0.050 0.367 1686.7 23.766 34 25.546 6.140 6.252 69.27 99.40 0.272 0.314 incorrect
T58_P44.M05 0.213 0.734 0.676 0.576 0.042 0.321 1735.7 22.962 21 25.819 6.995 7.455 74.15 99.40 0.272 0.314 incorrect
T58_P22.M10 0.075 0.864 0.353 0.546 0.200 0.143 1243.9 20.204 21 26.301 9.023 9.919 116.47 99.40 1.294 0.923 incorrect
T58_P42.M02 0.000 1.000 0.177 0.182 0.846 0.854 3125.9 22.273 27 26.407 11.081 12.430 172.40 100.00 3.819 14.505 incorrect
T58_P05.M10 0.138 0.855 0.618 0.455 0.125 0.531 1853.0 24.098 21 27.100 6.594 6.929 74.51 99.40 0.742 1.348 incorrect
T58_P20.M03 0.000 1.000 0.118 0.667 0.879 0.333 2229.9 23.558 7 27.162 10.722 11.975 103.41 99.40 0.272 0.315 incorrect
T58_P05.M05 0.000 1.000 0.000 0.515 1.000 0.630 3125.3 21.930 34 27.166 10.403 11.295 134.65 99.40 2.734 1.362 incorrect
T58_P25.M06 0.025 0.957 0.500 0.546 0.261 0.182 1671.3 20.218 9 27.372 9.814 10.890 146.69 99.40 0.641 0.605 incorrect
T58_P37.M10 0.013 0.979 0.471 0.485 0.273 0.238 1700.3 20.181 7 27.394 9.890 11.048 142.64 99.40 0.559 0.592 incorrect
T58_P25.M05 0.013 0.980 0.471 0.485 0.385 0.273 1743.1 20.539 10 27.422 9.660 10.667 141.66 99.40 0.628 0.577 incorrect
T58_P45.M04 0.050 0.945 0.412 0.455 0.462 0.483 2054.7 20.361 18 27.444 10.172 11.401 128.37 99.40 1.235 1.084 incorrect
T58_P31.M07 0.087 0.916 0.500 0.697 0.485 0.233 2072.9 19.539 18 27.881 9.965 10.758 179.40 99.40 0.701 0.437 incorrect
T58_P44.M03 0.150 0.755 0.588 0.424 0.091 0.391 1533.1 25.935 31 28.041 6.897 7.103 77.90 99.40 0.272 0.314 incorrect
T58_P45.M05 0.038 0.961 0.471 0.424 0.467 0.548 2157.6 21.214 30 28.117 10.235 11.570 129.13 99.40 1.211 1.076 incorrect
T58_P45.M03 0.000 1.000 0.353 0.394 0.500 0.519 1520.1 26.400 14 28.126 7.921 8.757 67.34 99.40 1.039 0.896 incorrect
T58_P48.M07 0.162 0.809 0.559 0.455 0.208 0.500 1926.7 25.995 15 28.368 7.090 7.127 87.61 99.40 0.345 0.364 incorrect
T58_P27.M03 0.050 0.957 0.618 0.546 0.276 0.486 2105.7 25.431 75 28.542 6.670 7.424 80.83 99.40 0.272 0.314 incorrect
T58_P49.M07 0.013 0.987 0.529 0.485 0.357 0.515 1986.3 26.846 13 28.596 7.763 8.075 65.76 99.40 0.838 0.675 incorrect
T58_P37.M05 0.075 0.878 0.647 0.636 0.044 0.250 1638.2 24.722 13 28.647 8.516 9.271 89.23 99.40 0.712 0.666 incorrect
T58_P48.M10 0.000 1.000 0.353 0.455 0.500 0.250 1554.8 22.299 4 28.819 9.623 10.669 138.69 99.40 0.337 0.360 incorrect
T58_P19.M10 0.000 1.000 0.471 0.091 0.059 0.769 966.1 27.802 6 28.827 8.615 8.562 60.40 99.40 0.741 0.328 incorrect
T58_P45.M06 0.000 1.000 0.647 0.424 0.241 0.588 2092.5 27.112 20 28.894 7.892 8.765 63.86 99.40 1.251 1.074 incorrect
T58_P41.M09 0.087 0.794 0.500 0.394 0.105 0.409 1268.5 26.901 4 29.255 7.577 7.873 84.82 99.40 0.541 0.579 incorrect
T58_P34.M07 0.025 0.957 0.735 0.606 0.074 0.200 1663.7 21.097 4 29.358 10.559 11.424 160.66 99.40 0.318 0.345 incorrect
T58_P23.M04 0.062 0.900 0.441 0.333 0.250 0.522 1532.0 27.610 1 29.652 8.221 8.146 90.78 99.40 0.307 0.366 incorrect
T58_P32.M02 0.000 1.000 0.735 0.424 0.074 0.548 1966.3 27.912 27 29.984 8.098 8.644 68.68 99.40 0.831 0.315 incorrect
T58_P34.M09 0.000 1.000 0.706 0.303 0.077 0.600 1546.5 24.119 4 30.104 12.736 13.040 176.61 99.40 0.321 0.347 incorrect
T58_P05.M04 0.000 1.000 0.059 0.546 0.939 0.526 2526.7 26.571 37 30.278 11.561 12.656 103.48 99.40 1.195 1.551 incorrect
T58_P45.M10 0.000 1.000 0.588 0.212 0.231 0.774 2024.6 29.183 19 30.964 8.841 9.679 62.56 99.40 1.296 1.081 incorrect
T58_P44.M01 0.100 0.837 0.500 0.485 0.227 0.333 1521.6 28.944 32 31.327 7.927 8.045 101.70 99.40 0.272 0.314 incorrect
T58_P18.M06 0.013 0.981 0.618 0.455 0.276 0.348 1607.9 29.148 4 32.070 9.689 10.660 81.50 99.40 0.321 0.345 incorrect
T58_P31.M05 0.013 0.989 0.794 0.485 0.229 0.556 2222.7 29.833 14 32.450 9.369 10.129 79.34 99.40 0.690 0.472 incorrect
T58_P35.M09 0.000 1.000 0.177 0.151 0.667 0.615 1033.6 29.003 28 32.597 13.172 14.145 91.92 99.40 0.319 0.314 incorrect
T58_P09.M01 0.000 1.000 0.618 0.394 0.125 0.536 1895.5 29.476 17 32.669 8.321 9.167 91.52 99.40 0.272 0.314 incorrect
T58_P23.M02 0.000 1.000 0.618 0.394 0.125 0.567 1703.4 30.764 6 32.871 8.792 9.280 72.09 99.40 0.290 0.337 incorrect
T58_P45.M07 0.000 1.000 0.824 0.515 0.222 0.595 2570.3 30.888 20 33.016 9.220 10.366 73.11 99.40 1.296 1.169 incorrect
T58_P09.M02 0.000 1.000 0.324 0.273 0.522 0.609 1735.9 29.543 8 33.267 8.533 9.067 110.07 99.40 0.278 0.314 incorrect
T58_P35.M10 0.000 1.000 0.147 0.151 0.688 0.615 909.2 28.324 24 33.442 11.962 12.539 143.68 99.40 0.319 0.314 incorrect
T58_P20.M01 0.000 1.000 0.559 0.212 0.050 0.588 1065.0 32.569 2 33.503 9.586 9.989 51.13 99.40 0.272 0.315 incorrect
T58_P45.M08 0.000 1.000 0.794 0.424 0.290 0.622 2550.0 31.114 26 33.627 9.452 10.538 80.35 99.40 1.381 1.205 incorrect
T58_P49.M02 0.000 1.000 0.794 0.394 0.206 0.629 2220.7 31.222 14 34.039 9.475 10.166 85.99 99.40 0.785 0.534 incorrect
T58_P32.M04 0.013 0.987 0.765 0.424 0.161 0.600 2098.1 31.689 23 34.078 9.676 10.504 76.73 99.40 1.024 0.315 incorrect
T58_P48.M08 0.000 1.000 0.529 0.273 0.333 0.550 1461.8 29.298 13 34.214 9.666 9.663 117.17 99.40 0.331 0.350 incorrect
T58_P06.M10 0.050 0.939 0.147 0.242 0.722 0.556 1309.0 29.132 79 34.437 10.565 10.655 149.10 99.40 0.319 0.314 incorrect
T58_P27.M02 0.013 0.989 0.853 0.424 0.194 0.576 2322.2 31.295 45 34.440 9.856 10.700 89.79 99.40 0.272 0.314 incorrect
T58_P18.M04 0.013 0.984 0.824 0.424 0.177 0.588 2186.5 31.996 6 34.878 9.802 10.594 86.79 99.40 0.380 0.355 incorrect
T58_P34.M06 0.050 0.933 0.559 0.606 0.424 0.310 1803.0 28.616 8 34.892 11.001 11.845 176.62 99.40 0.331 0.355 incorrect
T58_P19.M02 0.000 1.000 0.471 0.273 0.238 0.571 1371.2 31.473 6 34.939 11.309 11.414 129.28 99.40 0.858 0.465 incorrect
T58_P17.M03 0.025 0.963 0.500 0.333 0.393 0.593 1975.6 32.717 12 34.965 9.153 9.155 104.53 99.40 0.576 0.462 incorrect
T58_P44.M09 0.075 0.885 0.500 0.364 0.190 0.538 1799.9 33.018 30 35.010 8.829 9.048 97.66 99.40 0.272 0.314 incorrect
T58_P20.M02 0.013 0.983 0.765 0.333 0.071 0.645 1889.8 32.765 10 36.103 10.142 11.072 95.20 99.40 0.272 0.315 incorrect
T58_P19.M07 0.025 0.936 0.529 0.121 0.000 0.765 1018.1 31.088 5 36.357 12.959 12.732 154.41 99.40 0.903 0.355 incorrect
T58_P18.M07 0.050 0.911 0.618 0.333 0.125 0.577 1674.8 33.732 7 36.809 10.027 10.393 91.39 99.40 0.358 0.351 incorrect
T58_P45.M09 0.000 1.000 0.500 0.333 0.414 0.645 2009.4 34.529 25 37.049 9.751 10.760 91.72 99.40 1.142 1.055 incorrect
T58_P18.M01 0.038 0.943 0.500 0.515 0.452 0.433 1741.6 31.705 2 37.164 11.129 11.856 167.09 99.40 0.356 0.358 incorrect
T58_P27.M08 0.000 1.000 0.500 0.333 0.370 0.621 1815.2 32.698 42 37.416 12.043 13.374 123.83 99.40 0.272 0.314 incorrect
T58_P17.M02 0.013 0.989 0.765 0.364 0.257 0.707 2475.9 33.825 17 37.510 11.249 11.812 103.02 99.40 0.671 0.494 incorrect
T58_P18.M09 0.075 0.854 0.471 0.546 0.200 0.379 1382.7 34.089 5 37.564 9.419 9.750 126.51 99.40 0.362 0.356 incorrect
T58_P17.M01 0.025 0.970 0.647 0.273 0.267 0.743 2035.9 34.195 13 37.565 11.179 11.782 97.40 99.40 0.525 0.459 incorrect
T58_P31.M04 0.000 1.000 0.735 0.424 0.286 0.622 2372.7 34.108 10 37.597 11.510 12.577 102.07 99.40 0.647 0.429 incorrect
T58_P19.M06 0.000 1.000 0.706 0.121 0.077 0.857 1849.4 35.128 13 37.902 10.719 11.266 93.79 99.40 0.973 0.333 incorrect
T58_P05.M02 0.050 0.971 0.912 0.636 0.205 0.571 3342.2 31.978 58 38.012 12.564 13.937 176.85 99.40 1.266 1.850 incorrect
T58_P20.M07 0.062 0.889 0.500 0.515 0.292 0.370 1584.9 33.761 1 38.029 10.103 10.604 141.33 99.40 0.272 0.315 incorrect
T58_P30.M02 0.000 1.000 0.265 0.000 0.100 1.000 600.0 33.688 0 38.033 13.420 13.353 163.81 99.40 0.272 0.314 incorrect
T58_P32.M07 0.000 1.000 0.382 0.182 0.381 0.667 1316.4 32.627 14 38.437 13.197 13.807 166.49 99.40 0.943 0.315 incorrect
T58_P30.M01 0.000 1.000 0.294 0.030 0.286 0.941 748.9 34.348 0 38.516 13.558 13.496 171.83 99.40 0.272 0.314 incorrect
T58_P35.M06 0.000 1.000 0.000 0.061 1.000 0.778 466.8 34.800 12 38.575 15.661 16.733 159.66 99.40 0.319 0.314 incorrect
T58_P17.M05 0.062 0.906 0.618 0.546 0.323 0.379 2024.4 33.358 10 38.617 11.506 12.343 167.14 99.40 0.572 0.461 incorrect
T58_P23.M01 0.062 0.898 0.500 0.303 0.105 0.615 1393.7 35.189 6 38.853 11.320 11.647 105.12 99.40 0.295 0.340 incorrect
T58_P32.M03 0.013 0.983 0.676 0.151 0.000 0.773 1609.4 35.819 20 39.018 12.119 12.638 108.89 99.40 0.908 0.315 incorrect
T58_P35.M04 0.038 0.953 0.706 0.151 0.077 0.792 1685.5 35.877 45 39.159 12.259 12.657 109.25 99.40 0.364 0.350 incorrect
T58_P34.M04 0.000 1.000 0.529 0.273 0.280 0.591 1446.6 35.097 1 39.280 12.298 13.648 116.09 99.40 0.319 0.345 incorrect
T58_P37.M07 0.112 0.839 0.412 0.636 0.263 0.276 1559.9 34.251 7 39.422 10.819 11.659 153.01 99.40 0.543 0.599 incorrect
T58_P09.M07 0.000 1.000 0.412 0.212 0.500 0.731 1859.8 35.331 11 39.477 10.586 11.245 140.40 99.40 0.277 0.314 incorrect
T58_P32.M10 0.000 1.000 0.441 0.151 0.375 0.737 1490.7 35.232 22 39.657 12.943 13.277 127.92 99.40 0.838 0.315 incorrect
T58_P19.M01 0.013 0.980 0.618 0.151 0.045 0.783 1610.7 36.477 10 39.659 12.285 12.808 108.05 99.40 0.806 0.319 incorrect
T58_P20.M09 0.000 1.000 0.588 0.212 0.394 0.696 1780.6 36.657 6 39.761 12.441 13.639 95.89 99.40 0.272 0.315 incorrect
T58_P32.M09 0.000 1.000 0.235 0.121 0.429 0.714 951.6 36.935 12 39.767 13.792 13.621 92.85 99.40 0.923 0.315 incorrect
T58_P23.M08 0.100 0.869 0.559 0.636 0.321 0.323 1858.8 35.191 5 39.799 10.543 11.214 147.22 99.40 0.297 0.353 incorrect
T58_P27.M01 0.000 1.000 0.559 0.273 0.424 0.710 2179.9 37.322 91 40.058 12.419 13.548 90.10 99.40 0.272 0.314 incorrect
T58_P20.M08 0.050 0.907 0.500 0.515 0.292 0.469 1651.6 36.485 7 40.723 11.094 11.657 152.15 99.40 0.272 0.315 incorrect
T58_P27.M10 0.025 0.976 0.765 0.273 0.257 0.640 2141.9 35.994 69 41.069 12.729 12.782 160.79 99.40 0.272 0.314 incorrect
T58_P35.M08 0.000 1.000 0.000 0.121 1.000 0.750 953.6 38.510 15 41.893 15.108 16.045 121.50 99.40 0.319 0.314 incorrect
T58_P18.M02 0.062 0.886 0.412 0.485 0.500 0.407 1595.5 37.412 3 42.027 11.643 12.351 163.32 99.40 0.358 0.355 incorrect
T58_P19.M04 0.025 0.958 0.529 0.061 0.000 0.905 1374.0 37.993 8 42.075 13.756 13.414 158.40 99.40 0.819 0.368 incorrect
T58_P30.M10 0.000 1.000 0.177 0.091 0.333 0.800 664.6 38.698 0 43.107 14.088 14.604 135.17 99.40 0.272 0.314 incorrect
T58_P20.M04 0.000 1.000 0.618 0.121 0.045 0.809 1389.0 40.322 2 43.857 12.528 12.581 112.32 99.40 0.272 0.315 incorrect
T58_P32.M06 0.013 0.980 0.177 0.061 0.647 0.867 1205.8 41.584 19 44.493 12.694 14.118 177.86 99.40 0.941 0.315 incorrect
T58_P35.M03 0.000 1.000 0.412 0.151 0.300 0.706 1299.0 39.991 51 44.778 14.474 14.921 156.06 99.40 0.364 0.350 incorrect
T58_P17.M04 0.000 1.000 0.588 0.455 0.333 0.605 2406.7 40.436 18 44.871 13.544 14.598 145.55 99.40 0.993 0.745 incorrect
T58_P42.M04 0.038 0.954 0.794 0.030 0.156 0.962 2006.0 41.582 28 45.014 14.675 15.222 149.70 99.40 0.272 0.314 incorrect
T58_P09.M08 0.075 0.895 0.529 0.455 0.357 0.483 1875.5 41.350 13 45.017 12.431 13.123 151.10 99.40 0.278 0.314 incorrect
T58_P30.M04 0.000 1.000 0.206 0.030 0.300 0.929 569.2 40.363 0 45.181 15.354 15.230 156.44 99.40 0.272 0.314 incorrect
T58_P17.M09 0.000 1.000 0.412 0.273 0.300 0.667 1536.5 41.233 7 45.256 13.638 14.837 128.48 99.40 0.588 0.433 incorrect
T58_P48.M01 0.000 1.000 0.853 0.121 0.237 0.862 2126.2 41.793 3 45.727 12.920 12.550 125.88 99.40 0.325 0.355 incorrect
T58_P42.M05 0.013 0.985 0.618 0.061 0.222 0.929 1943.2 43.378 45 45.882 14.984 15.122 164.58 99.40 0.272 0.314 incorrect
T58_P48.M05 0.062 0.914 0.441 0.242 0.423 0.667 1727.7 44.477 13 47.041 11.995 12.090 142.80 99.40 0.317 0.347 incorrect
T58_P49.M08 0.000 1.000 0.735 0.061 0.167 0.933 1900.3 45.868 9 47.411 12.963 13.220 109.58 99.40 0.840 0.557 incorrect
T58_P30.M06 0.000 1.000 0.177 0.061 0.400 0.833 621.4 45.638 0 47.809 13.565 13.363 152.40 99.40 0.272 0.314 incorrect
T58_P48.M02 0.000 1.000 0.706 0.091 0.172 0.880 1662.9 43.728 11 48.019 14.552 14.058 144.28 99.40 0.329 0.370 incorrect
T58_P30.M08 0.000 1.000 0.177 0.061 0.333 0.818 610.1 46.591 1 48.755 13.870 13.713 151.33 99.40 0.272 0.314 incorrect
T58_P30.M05 0.000 1.000 0.206 0.061 0.300 0.846 615.6 47.019 0 49.050 14.063 13.930 151.62 99.40 0.272 0.314 incorrect
T58_P30.M03 0.000 1.000 0.147 0.000 0.500 1.000 630.9 45.270 0 49.437 15.993 15.924 147.44 99.40 0.272 0.314 incorrect
T58_P48.M04 0.000 1.000 0.382 0.151 0.480 0.792 1682.3 46.438 17 49.816 15.145 16.013 120.04 99.40 0.369 0.354 incorrect
T58_P30.M07 0.000 1.000 0.206 0.061 0.300 0.833 595.5 47.702 0 49.817 14.162 14.019 151.33 99.40 0.272 0.314 incorrect
T58_P42.M07 0.000 1.000 0.618 0.061 0.382 0.931 2089.3 46.840 26 49.845 13.856 13.791 136.03 99.40 0.321 0.314 incorrect
T58_P35.M07 0.000 1.000 0.029 0.030 0.917 0.875 711.1 46.796 46 50.524 17.375 17.799 148.66 99.40 0.319 0.314 incorrect
T58_P30.M09 0.000 1.000 0.177 0.030 0.400 0.923 597.5 48.413 0 50.542 14.377 14.224 156.40 99.40 0.272 0.314 incorrect
T58_P48.M03 0.025 0.957 0.412 0.151 0.417 0.783 1570.1 47.503 10 50.872 15.332 16.222 122.80 99.40 0.323 0.341 incorrect
T58_P42.M03 0.000 1.000 0.765 0.000 0.409 1.000 3155.8 48.300 30 51.732 14.788 15.250 177.12 99.40 4.221 3.177 incorrect
T58_P34.M08 0.000 1.000 0.588 0.061 0.091 0.929 1545.9 49.272 6 52.198 13.855 14.777 126.87 99.40 0.322 0.357 incorrect
T58_P17.M07 0.000 1.000 0.471 0.242 0.304 0.692 1926.6 48.654 15 52.488 15.325 16.493 159.58 99.40 0.627 0.455 incorrect
T58_P17.M06 0.000 1.000 0.529 0.212 0.217 0.750 1854.1 49.506 15 53.021 15.467 16.378 156.49 99.40 0.602 0.415 incorrect
T58_P42.M01 0.000 1.000 0.588 0.030 0.412 0.974 2656.7 49.993 47 53.029 14.739 15.433 127.60 99.40 4.305 2.719 incorrect
T58_P22.M07 0.016 0.979 0.529 0.273 0.053 0.690 1637.1 49.523 4 53.312 15.182 16.417 168.02 83.30 0.272 0.315 incorrect
T58_P05.M09 0.025 0.981 0.647 0.212 0.185 0.800 2380.0 49.662 25 53.365 15.915 16.760 155.80 99.40 0.845 1.606 incorrect
T58_P34.M03 0.000 1.000 0.118 0.000 0.833 1.000 1511.8 51.104 7 53.554 16.676 17.939 127.23 99.40 0.345 0.358 incorrect
T58_P22.M06 0.000 1.000 0.588 0.212 0.259 0.750 2084.9 50.202 48 53.762 15.384 16.401 161.49 99.40 0.900 0.729 incorrect
T58_P09.M09 0.000 1.000 0.441 0.000 0.444 1.000 1929.1 52.540 2 54.178 17.140 17.721 101.98 99.40 0.281 0.314 incorrect
T58_P42.M10 0.000 1.000 0.177 0.000 0.739 1.000 1387.2 52.331 12 54.219 17.023 18.179 90.79 99.40 0.490 0.352 incorrect
T58_P34.M01 0.000 1.000 0.265 0.000 0.591 1.000 1570.5 53.991 4 55.246 16.896 17.185 85.36 99.40 0.331 0.348 incorrect
T58_P34.M05 0.000 1.000 0.059 0.000 0.913 1.000 1568.1 53.436 4 57.091 17.122 18.629 161.00 99.40 0.337 0.342 incorrect
T58_P42.M06 0.000 1.000 0.706 0.000 0.077 1.000 1980.6 56.463 41 58.128 16.865 16.854 177.86 99.40 0.321 0.314 incorrect
T58_P42.M09 0.000 1.000 0.088 0.000 0.857 1.000 1074.0 60.451 8 62.066 18.525 18.680 92.60 99.40 0.610 0.377 incorrect

Acceptable predictions 18, remaining 13 predictions

Acceptable predictions:

(((f(nat) >= 0.1) && (f(nat) < 0.3)) && ((L_rmsd <= 10.0) || (I_rmsdbb <= 4.0)) || ((f(nat) >= 0.3) && (L_rmsd > 5.0) && (I_rmsdbb > 2.0)))
prediction f(nat) f(non-nat) f(IR) f(OP) IA d(L) nclash L_rmsd I_rmsdBB I_rmsdSC theta(L) seq ID M_rmsd classification source
(ligand) (receptor) (ligand) (receptor) (ligand) (receptor)
T58_P18.M10 0.275 0.450 0.559 0.546 0.000 0.143 1299.0 2.220 3 3.602 1.807 2.207 22.46 99.40 0.372 0.352 acceptable
T58_P18.M03 0.250 0.565 0.588 0.727 0.048 0.077 1676.4 2.852 7 3.900 1.855 2.452 18.65 99.40 0.351 0.353 acceptable
T58_P44.M06 0.262 0.580 0.588 0.788 0.000 0.071 1645.3 3.185 26 4.188 1.921 2.470 19.00 99.40 0.272 0.314 acceptable
T58_P27.M07 0.325 0.623 0.735 0.788 0.038 0.188 2028.7 4.744 65 5.269 2.177 2.736 16.34 99.40 0.272 0.314 acceptable
T58_P37.M08 0.287 0.511 0.500 0.636 0.000 0.192 1510.0 5.711 11 6.914 2.606 2.996 29.84 99.40 0.703 0.632 acceptable
T58_P09.M10 0.338 0.564 0.735 0.758 0.242 0.219 2133.1 3.504 12 7.684 3.261 4.299 45.00 99.40 0.302 0.314 acceptable
T58_P41.M05 0.450 0.471 0.794 0.818 0.100 0.129 2159.2 7.253 9 8.317 2.001 2.562 23.25 99.40 0.319 0.314 acceptable
T58_P05.M01 0.425 0.719 0.853 0.848 0.194 0.349 3181.1 5.626 35 8.911 3.213 3.710 38.49 99.40 0.992 1.654 acceptable
T58_P44.M07 0.363 0.431 0.647 0.576 0.044 0.208 1629.6 7.897 21 9.149 2.665 2.998 31.18 99.40 0.272 0.314 acceptable
T58_P34.M10 0.363 0.463 0.706 0.636 0.143 0.125 1764.9 6.822 16 9.513 3.210 3.386 43.35 99.40 0.326 0.349 acceptable
T58_P23.M10 0.300 0.667 0.853 0.758 0.065 0.219 2004.5 8.877 9 9.731 2.608 2.945 22.59 99.40 0.303 0.331 acceptable
T58_P23.M07 0.338 0.603 0.765 0.667 0.133 0.214 1975.9 8.193 11 9.791 2.714 2.910 30.33 99.40 0.760 0.560 acceptable
T58_P31.M03 0.500 0.487 0.882 0.727 0.000 0.250 2072.6 8.973 18 9.989 2.431 2.684 24.42 99.40 0.731 0.727 acceptable
T58_P18.M05 0.300 0.579 0.794 0.667 0.100 0.214 1757.2 8.705 5 10.425 2.774 2.888 32.31 99.40 0.343 0.344 acceptable
T58_P49.M05 0.512 0.468 0.853 0.727 0.033 0.200 2030.8 9.400 19 10.493 2.580 2.734 26.76 99.40 0.831 0.701 acceptable
T58_P44.M04 0.188 0.651 0.529 0.546 0.100 0.280 1500.4 10.109 24 11.440 3.466 3.865 36.04 99.40 0.272 0.314 acceptable
T58_P05.M07 0.213 0.764 0.471 0.697 0.158 0.281 1866.3 11.700 20 13.183 3.997 4.560 34.68 99.40 0.501 0.759 acceptable
T58_P05.M08 0.375 0.681 0.735 0.697 0.107 0.324 2253.4 11.638 38 14.325 3.603 4.534 47.37 99.40 0.771 1.105 acceptable

Medium predictions 15, remaining -2 predictions

Medium predictions:

((((f(nat) >= 0.3) && (f(nat) < 0.5)) && ((L_rmsd <= 5.0) || (I_rmsdbb <= 2.0))) || ((f(nat) >= 0.5) && (L_rmsd > 1.0) && (I_rmsdbb > 1.0)))
prediction f(nat) f(non-nat) f(IR) f(OP) IA d(L) nclash L_rmsd I_rmsdBB I_rmsdSC theta(L) seq ID M_rmsd classification source
(ligand) (receptor) (ligand) (receptor) (ligand) (receptor)
T58_P31.M01 0.562 0.408 0.853 0.788 0.094 0.103 2018.9 3.459 14 3.662 1.635 2.228 5.67 99.40 0.672 0.985 medium
T58_P31.M06 0.363 0.540 0.794 0.727 0.069 0.077 1891.7 4.152 11 4.683 1.889 2.447 13.42 99.40 0.716 0.484 medium
T58_P09.M03 0.400 0.515 0.735 0.818 0.074 0.156 2301.9 4.017 12 4.689 1.866 2.541 15.53 99.40 0.300 0.314 medium
T58_P23.M05 0.425 0.485 0.765 0.758 0.037 0.138 2078.4 4.775 8 4.883 1.772 2.289 3.59 99.40 0.794 0.558 medium
T58_P31.M08 0.363 0.586 0.765 0.758 0.103 0.107 1900.8 4.047 12 4.952 1.917 2.485 17.91 99.40 0.800 0.533 medium
T58_P31.M09 0.550 0.443 0.824 0.848 0.067 0.151 2033.0 4.528 14 4.952 1.870 2.433 10.42 99.40 0.838 1.047 medium
T58_P49.M01 0.575 0.439 0.824 0.818 0.097 0.156 2254.0 4.772 12 5.154 1.932 2.471 10.05 99.40 0.854 1.008 medium
T58_P49.M06 0.412 0.587 0.794 0.727 0.069 0.143 2025.7 5.019 17 5.259 1.903 2.420 7.67 99.40 0.846 0.584 medium
T58_P49.M10 0.613 0.300 0.794 0.727 0.036 0.143 1808.4 4.802 18 5.269 1.522 2.006 14.52 99.40 0.806 0.512 medium
T58_P31.M02 0.538 0.449 0.853 0.788 0.065 0.133 2045.2 5.049 13 5.639 1.711 2.175 13.53 99.40 0.820 0.485 medium
T58_P49.M04 0.538 0.449 0.853 0.788 0.065 0.133 2048.9 5.049 13 5.639 1.711 2.175 13.53 99.40 0.820 0.485 medium
T58_P49.M09 0.425 0.485 0.794 0.758 0.069 0.074 1904.5 5.133 10 5.815 1.827 2.329 14.81 99.40 0.823 0.540 medium
T58_P49.M03 0.500 0.506 0.824 0.758 0.067 0.138 2146.0 5.869 16 5.989 1.935 2.389 5.41 99.40 0.855 0.564 medium
T58_P41.M01 0.438 0.493 0.794 0.818 0.100 0.100 2170.9 6.872 5 7.847 1.935 2.507 21.79 99.40 0.319 0.314 medium
T58_P41.M02 0.450 0.493 0.824 0.818 0.125 0.156 2188.8 7.148 7 8.156 1.976 2.586 22.14 99.40 0.319 0.314 medium

High quality predictions 1, remaining -3 predictions

High quality predictions:

((f(nat) >= 0.5) && ((L_rmsd <= 1.0) || (I_rmsdbb <= 1.0)))
prediction f(nat) f(non-nat) f(IR) f(OP) IA d(L) nclash L_rmsd I_rmsdBB I_rmsdSC theta(L) seq ID M_rmsd classification source
(ligand) (receptor) (ligand) (receptor) (ligand) (receptor)
capri_58_xray 1.000 0.000 1.000 1.000 0.000 0.000 2357.7 0.000 15 0.000 0.000 0.000 0.00 100.00 0.000 0.000 high