Results for CAPRI round 28 target T61

M.F. Lensink and S.J. Wodak

Comments, suggestions, questions: marc.lensink(at)iri.univ-lille1.fr

Text version of this file.

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

Results for:

Number of analysed predictions: 320

Clashes threshold filtering: 30.98
Average: 13.59
StdDev: 8.69
Sequence Identity threshold filtering: 70.0

Eliminated 14, remaining 306 predictions

Removed predictions:

(nclash > 30.98)
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)
T61_P22.M04 0.667 0.417 1.000 0.875 0.538 0.276 1406.5 1.324 35 2.059 0.700 2.731 9.97 100.00 1.387 0.293 clashes,medium
T61_P17.M05 0.762 0.714 1.000 0.875 0.571 0.417 1942.8 1.298 46 2.986 0.983 2.454 62.48 100.00 1.344 0.269 clashes,medium
T61_P26.M04 0.143 0.893 1.000 0.792 0.538 0.321 1320.0 6.113 42 6.697 2.634 5.011 136.54 100.00 1.878 0.248 clashes,incorrect
T61_P21.M01 0.190 0.886 1.000 0.708 0.571 0.500 1595.7 6.142 32 6.758 2.542 4.930 178.30 100.00 1.799 0.257 clashes,incorrect
T61_P26.M03 0.143 0.900 1.000 0.792 0.538 0.269 1310.6 6.191 45 6.763 2.656 4.957 135.61 100.00 1.858 0.249 clashes,incorrect
T61_P21.M04 0.190 0.889 1.000 0.708 0.571 0.528 1620.7 6.181 46 6.783 2.547 4.995 173.53 100.00 1.802 0.258 clashes,incorrect
T61_P21.M05 0.143 0.875 1.000 0.667 0.571 0.515 1548.6 6.161 32 6.786 2.606 4.928 177.75 100.00 1.812 0.251 clashes,incorrect
T61_P21.M02 0.190 0.889 1.000 0.708 0.571 0.500 1645.8 6.197 46 6.796 2.588 4.937 173.39 100.00 1.798 0.254 clashes,incorrect
T61_P26.M05 0.095 0.926 1.000 0.708 0.538 0.346 1234.9 6.203 49 6.801 2.685 5.034 140.62 100.00 1.883 0.248 clashes,incorrect
T61_P26.M01 0.095 0.923 1.000 0.750 0.571 0.379 1345.5 6.228 32 6.837 2.680 5.036 142.90 100.00 1.866 0.247 clashes,incorrect
T61_P21.M07 0.143 0.889 0.833 0.625 0.615 0.531 1536.2 6.286 34 6.911 2.631 4.968 179.42 100.00 1.798 0.255 clashes,incorrect
T61_P26.M09 0.000 1.000 1.000 0.000 0.571 1.000 1701.6 34.813 52 35.003 13.948 16.575 92.45 100.00 1.682 0.271 clashes,incorrect
T61_P26.M07 0.000 1.000 1.000 0.000 0.571 1.000 1676.8 34.842 43 35.031 13.963 16.396 102.17 100.00 1.702 0.272 clashes,incorrect
T61_P26.M10 0.000 1.000 1.000 0.000 0.571 1.000 1597.6 35.232 69 35.466 14.163 16.144 88.95 100.00 1.667 0.273 clashes,incorrect

Eliminated 0, remaining 306 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 222, remaining 84 predictions

Incorrect predictions:

((f(nat) < 0.2) || ((L_rmsd > 4.0) && (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)
T61_P05.M04 0.190 0.818 0.833 0.708 0.583 0.414 1317.8 2.181 2 3.294 1.353 3.087 55.88 100.00 1.115 0.237 incorrect
T61_P17.M07 0.143 0.750 1.000 0.542 0.400 0.435 979.4 2.599 7 3.530 1.514 3.731 53.17 100.00 1.452 0.269 incorrect
T61_P16.M10 0.190 0.882 1.000 0.833 0.538 0.355 1521.8 3.328 16 4.321 1.620 5.216 176.03 100.00 1.915 0.234 incorrect
T61_P25.M01 0.238 0.894 1.000 0.875 0.571 0.300 1536.7 1.309 5 4.339 2.047 4.633 132.92 99.77 1.766 0.282 incorrect
T61_P16.M05 0.143 0.900 1.000 0.875 0.500 0.364 1327.4 3.789 8 4.794 1.774 5.138 157.03 100.00 1.575 0.233 incorrect
T61_P46.M07 0.095 0.946 1.000 0.750 0.571 0.400 1465.9 3.220 13 4.997 2.070 6.412 128.67 100.00 2.366 0.274 incorrect
T61_P16.M01 0.190 0.886 1.000 0.917 0.538 0.450 1655.5 4.208 13 5.020 1.780 4.962 138.50 100.00 1.749 0.235 incorrect
T61_P16.M08 0.143 0.909 1.000 0.833 0.538 0.444 1507.2 4.187 13 5.056 1.802 5.079 137.14 100.00 1.899 0.234 incorrect
T61_P03.M09 0.476 0.630 1.000 0.875 0.500 0.276 1325.6 4.580 15 5.690 2.456 4.051 172.48 100.00 2.200 0.260 incorrect
T61_P16.M06 0.238 0.861 1.000 0.833 0.538 0.375 1594.3 5.287 15 5.857 2.182 4.253 103.23 100.00 1.688 0.234 incorrect
T61_P25.M05 0.286 0.838 1.000 0.792 0.500 0.296 1366.7 3.968 5 6.018 2.606 5.024 165.48 99.77 2.152 0.294 incorrect
T61_P40.M07 0.143 0.903 0.667 0.875 0.667 0.417 1547.6 5.341 11 6.068 2.678 5.149 107.53 100.00 1.159 0.317 incorrect
T61_P30.M06 0.095 0.900 0.833 0.708 0.546 0.433 1355.0 5.690 12 6.254 2.513 4.811 137.18 100.00 1.493 0.269 incorrect
T61_P39.M01 0.095 0.867 0.667 0.625 0.600 0.444 1193.7 5.536 14 6.257 2.778 5.481 97.85 100.00 1.413 0.262 incorrect
T61_P01.M02 0.048 0.960 1.000 0.708 0.538 0.292 1237.0 5.044 6 6.286 2.602 5.297 99.90 100.00 2.176 0.260 incorrect
T61_P11.M04 0.286 0.842 1.000 0.750 0.571 0.500 1752.2 5.687 9 6.335 2.304 3.850 36.83 100.00 1.711 0.737 incorrect
T61_P39.M10 0.190 0.867 1.000 0.750 0.571 0.526 1615.9 6.003 18 6.424 2.421 4.357 55.32 100.00 1.969 0.262 incorrect
T61_P11.M10 0.286 0.842 1.000 0.792 0.571 0.441 1712.3 5.682 20 6.502 2.484 3.725 101.54 100.00 1.847 0.700 incorrect
T61_P06.M02 0.190 0.900 0.667 0.792 0.667 0.424 1712.1 5.896 6 6.560 2.900 5.237 100.12 100.00 1.046 0.566 incorrect
T61_P21.M09 0.143 0.870 0.667 0.667 0.667 0.500 1475.4 6.213 22 6.823 2.624 5.097 178.58 100.00 1.818 0.256 incorrect
T61_P26.M02 0.143 0.885 1.000 0.875 0.571 0.323 1491.1 6.217 25 6.827 2.669 4.980 144.66 100.00 1.875 0.249 incorrect
T61_P21.M06 0.190 0.879 1.000 0.667 0.571 0.515 1547.9 6.287 27 6.892 2.593 5.103 169.07 100.00 1.803 0.261 incorrect
T61_P21.M08 0.095 0.920 0.833 0.667 0.615 0.484 1474.0 6.320 24 6.930 2.706 4.940 175.88 100.00 1.786 0.262 incorrect
T61_P21.M03 0.095 0.900 0.667 0.625 0.667 0.464 1362.1 6.406 16 6.994 2.782 4.960 177.10 100.00 1.795 0.256 incorrect
T61_P48.M04 0.238 0.922 1.000 0.792 0.538 0.578 1993.0 6.343 20 7.081 2.259 4.969 82.61 100.00 2.023 1.096 incorrect
T61_P21.M10 0.095 0.905 0.833 0.625 0.615 0.483 1345.6 6.532 10 7.137 2.805 5.130 171.31 100.00 1.798 0.257 incorrect
T61_P17.M10 0.143 0.875 1.000 0.708 0.400 0.320 1116.1 4.971 15 9.078 3.816 8.339 131.65 100.00 3.398 0.269 incorrect
T61_P27.M03 0.238 0.915 1.000 0.792 0.571 0.537 2089.6 8.919 21 9.310 3.355 4.319 28.10 100.00 1.854 1.561 incorrect
T61_P27.M04 0.238 0.914 1.000 0.833 0.571 0.524 2128.6 8.948 24 9.350 3.361 4.373 30.96 100.00 1.859 1.559 incorrect
T61_P25.M08 0.190 0.905 0.833 0.875 0.546 0.300 1314.2 5.733 8 9.430 3.419 5.692 133.22 99.77 3.435 0.280 incorrect
T61_P48.M03 0.238 0.919 1.000 0.875 0.571 0.562 2211.7 8.934 21 9.442 3.388 4.232 155.50 100.00 1.924 1.322 incorrect
T61_P27.M01 0.190 0.933 1.000 0.833 0.571 0.500 2074.8 9.060 21 9.455 3.340 4.343 23.07 100.00 1.856 1.555 incorrect
T61_P27.M02 0.238 0.921 1.000 0.833 0.571 0.524 2151.9 9.064 20 9.475 3.385 4.474 27.32 100.00 1.798 1.543 incorrect
T61_P48.M01 0.190 0.932 1.000 0.833 0.571 0.524 2098.1 9.060 21 9.477 3.295 4.329 31.12 100.00 1.866 1.519 incorrect
T61_P25.M09 0.190 0.909 1.000 0.958 0.538 0.343 1621.4 4.782 5 9.534 3.943 6.280 150.65 99.77 2.501 0.278 incorrect
T61_P29.M10 0.190 0.900 1.000 0.750 0.571 0.486 1629.9 8.334 11 9.562 3.246 5.111 173.66 100.00 1.875 0.335 incorrect
T61_P01.M08 0.143 0.903 0.833 0.833 0.615 0.355 1413.2 1.705 6 9.744 4.429 6.590 179.08 100.00 2.162 0.273 incorrect
T61_P03.M04 0.143 0.903 0.833 0.833 0.615 0.355 1413.2 1.705 6 9.744 4.429 6.590 179.08 100.00 2.162 0.273 incorrect
T61_P01.M06 0.238 0.857 1.000 0.583 0.571 0.533 1561.6 8.179 11 9.770 3.367 5.786 90.35 100.00 2.296 0.261 incorrect
T61_P03.M03 0.048 0.963 0.833 0.667 0.615 0.448 1410.6 3.020 7 9.880 4.619 7.088 160.75 100.00 2.222 0.275 incorrect
T61_P48.M02 0.190 0.932 1.000 0.792 0.571 0.568 2087.5 9.222 25 9.972 3.617 5.620 119.18 100.00 2.285 0.907 incorrect
T61_P01.M05 0.000 1.000 0.667 0.708 0.667 0.320 1175.1 5.907 6 10.160 4.217 7.926 175.80 100.00 2.428 0.267 incorrect
T61_P05.M08 0.000 1.000 0.667 0.667 0.500 0.238 1042.2 8.627 3 10.192 3.953 5.799 85.46 100.00 1.147 0.233 incorrect
T61_P03.M02 0.095 0.936 1.000 0.542 0.571 0.567 1451.6 9.494 11 10.279 4.090 5.170 162.60 100.00 2.214 0.275 incorrect
T61_P25.M02 0.238 0.904 1.000 0.958 0.538 0.452 1884.9 4.959 7 10.287 4.233 6.803 171.12 99.77 2.180 0.277 incorrect
T61_P01.M04 0.000 1.000 0.667 0.625 0.667 0.500 1350.2 9.424 6 10.589 4.714 7.037 97.23 100.00 2.203 0.258 incorrect
T61_P03.M06 0.000 1.000 0.667 0.583 0.667 0.481 1356.6 5.937 5 11.003 5.260 7.827 152.90 100.00 2.218 0.260 incorrect
T61_P10.M02 0.048 0.969 0.833 0.875 0.583 0.192 1316.4 9.788 11 11.492 4.683 7.961 167.64 100.00 3.325 0.701 incorrect
T61_P05.M05 0.000 1.000 1.000 0.542 0.571 0.606 1701.2 11.555 8 11.753 4.563 5.983 40.78 100.00 1.238 0.241 incorrect
T61_P48.M07 0.095 0.965 1.000 0.750 0.571 0.591 2025.1 11.497 14 11.825 4.481 5.505 32.57 100.00 1.537 1.353 incorrect
T61_P46.M03 0.000 1.000 0.833 0.917 0.583 0.389 1543.5 10.780 8 11.856 4.877 8.350 124.29 100.00 2.778 0.269 incorrect
T61_P27.M10 0.143 0.929 1.000 0.792 0.571 0.513 1843.7 11.736 13 12.122 4.797 5.168 60.52 100.00 2.123 1.289 incorrect
T61_P27.M09 0.095 0.951 1.000 0.833 0.571 0.500 1816.1 11.735 14 12.148 4.807 5.341 99.15 100.00 2.172 1.309 incorrect
T61_P46.M04 0.048 0.967 0.833 0.708 0.583 0.469 1537.4 11.196 11 12.650 5.402 8.883 87.83 100.00 2.525 0.313 incorrect
T61_P46.M10 0.048 0.960 0.667 0.875 0.600 0.250 1144.8 12.444 11 13.043 5.177 7.206 70.06 100.00 2.348 0.313 incorrect
T61_P46.M06 0.000 1.000 0.667 0.667 0.636 0.543 1521.5 12.425 10 13.447 5.666 8.925 74.68 100.00 2.059 0.278 incorrect
T61_P10.M05 0.000 1.000 0.833 0.708 0.583 0.452 1556.4 10.684 11 13.783 4.961 8.449 155.58 100.00 2.731 0.902 incorrect
T61_P01.M01 0.000 1.000 0.667 0.750 0.636 0.357 1213.2 11.267 1 14.156 5.519 9.651 151.38 100.00 2.403 0.261 incorrect
T61_P46.M08 0.000 1.000 1.000 0.625 0.571 0.500 1453.2 14.046 10 14.758 5.842 8.810 153.90 100.00 2.564 0.251 incorrect
T61_P48.M08 0.143 0.953 1.000 0.833 0.571 0.524 1956.7 12.058 19 16.058 7.600 11.182 170.59 100.00 2.028 0.912 incorrect
T61_P12.M09 0.000 1.000 0.833 0.250 0.615 0.786 1271.9 13.409 12 16.426 7.640 11.511 175.12 100.00 1.145 0.502 incorrect
T61_P30.M07 0.000 1.000 0.833 0.250 0.583 0.800 1369.2 18.047 15 18.464 7.219 9.745 83.04 100.00 2.221 0.269 incorrect
T61_P05.M10 0.000 1.000 1.000 0.625 0.500 0.516 1413.7 15.441 4 18.557 6.872 9.944 178.31 100.00 1.191 0.244 incorrect
T61_P46.M09 0.000 1.000 0.833 0.167 0.583 0.871 1419.1 19.222 9 19.755 8.095 10.264 165.58 100.00 2.864 0.297 incorrect
T61_P46.M02 0.000 1.000 0.833 0.125 0.583 0.906 1456.4 19.104 13 19.772 8.108 11.706 146.21 100.00 3.019 0.297 incorrect
T61_P48.M05 0.048 0.985 1.000 0.750 0.571 0.581 2199.4 17.022 18 20.153 9.196 12.292 152.87 100.00 2.105 1.052 incorrect
T61_P30.M08 0.000 1.000 1.000 0.292 0.538 0.794 1402.9 19.970 13 20.319 8.138 10.270 92.49 100.00 2.158 0.269 incorrect
T61_P27.M07 0.048 0.980 1.000 0.792 0.571 0.587 2122.8 17.331 17 20.347 9.307 12.359 151.91 100.00 2.076 1.068 incorrect
T61_P27.M08 0.048 0.980 1.000 0.750 0.571 0.581 2127.7 17.428 14 20.430 9.322 12.334 150.41 100.00 2.087 1.056 incorrect
T61_P49.M03 0.000 1.000 1.000 0.042 0.571 0.969 1631.3 18.899 8 20.747 10.203 13.841 151.36 100.00 1.542 4.309 incorrect
T61_P27.M06 0.048 0.983 1.000 0.667 0.571 0.644 2100.2 18.606 18 21.337 9.521 13.496 148.30 100.00 2.093 0.965 incorrect
T61_P27.M05 0.048 0.982 1.000 0.625 0.571 0.659 2131.8 18.782 21 21.477 9.587 13.538 150.09 100.00 2.128 0.923 incorrect
T61_P48.M06 0.048 0.984 1.000 0.750 0.571 0.640 2202.5 18.800 23 21.550 9.588 13.622 148.70 100.00 2.106 0.916 incorrect
T61_P49.M04 0.000 1.000 1.000 0.167 0.571 0.867 1689.1 20.733 13 22.503 9.747 12.248 133.29 100.00 1.667 4.095 incorrect
T61_P30.M09 0.000 1.000 1.000 0.083 0.538 0.936 1283.8 22.194 12 22.589 9.101 11.321 153.10 100.00 1.905 0.269 incorrect
T61_P49.M05 0.000 1.000 1.000 0.167 0.571 0.852 1579.9 20.753 15 22.591 9.688 11.716 112.32 100.00 2.069 3.192 incorrect
T61_P49.M08 0.000 1.000 1.000 0.208 0.571 0.833 1560.7 20.685 13 22.637 9.785 11.396 126.21 100.00 1.942 3.396 incorrect
T61_P29.M05 0.000 1.000 1.000 0.333 0.571 0.758 1785.0 20.729 14 23.113 10.329 13.891 177.25 100.00 1.787 0.339 incorrect
T61_P10.M10 0.000 1.000 0.833 0.250 0.615 0.806 1569.7 21.967 10 23.312 9.882 13.546 142.62 100.00 3.065 0.693 incorrect
T61_P49.M06 0.000 1.000 1.000 0.083 0.571 0.926 1494.2 21.877 12 23.892 11.489 14.228 128.82 100.00 1.768 3.278 incorrect
T61_P29.M04 0.000 1.000 1.000 0.208 0.538 0.844 1569.6 24.267 11 24.548 9.363 11.794 47.63 100.00 1.744 0.334 incorrect
T61_P49.M07 0.000 1.000 1.000 0.167 0.571 0.886 1648.2 22.810 11 24.752 10.860 12.983 145.92 100.00 1.700 3.162 incorrect
T61_P49.M09 0.000 1.000 1.000 0.250 0.571 0.806 1525.9 22.796 13 24.784 11.626 13.825 138.36 100.00 2.157 3.656 incorrect
T61_P49.M10 0.000 1.000 1.000 0.125 0.571 0.897 1575.1 23.168 13 24.952 11.544 14.548 122.19 100.00 1.652 3.123 incorrect
T61_P30.M10 0.000 1.000 1.000 0.125 0.538 0.906 1463.4 24.653 18 24.997 10.004 12.255 97.71 100.00 1.853 0.269 incorrect
T61_P48.M10 0.000 1.000 1.000 0.375 0.571 0.791 1981.3 23.234 16 25.019 11.151 14.996 131.16 100.00 1.597 1.597 incorrect
T61_P46.M01 0.000 1.000 1.000 0.000 0.538 1.000 1526.2 25.035 14 25.359 10.198 13.350 160.49 100.00 2.721 0.308 incorrect
T61_P49.M01 0.000 1.000 1.000 0.167 0.571 0.867 1651.1 23.255 18 25.447 11.715 14.481 164.80 100.00 2.264 3.972 incorrect
T61_P46.M05 0.000 1.000 1.000 0.000 0.538 1.000 1496.3 25.133 10 25.517 10.273 13.517 161.45 100.00 2.713 0.287 incorrect
T61_P01.M03 0.000 1.000 1.000 0.083 0.571 0.941 1598.7 25.349 6 25.737 10.135 12.371 52.77 100.00 2.328 0.281 incorrect
T61_P10.M07 0.000 1.000 1.000 0.000 0.455 1.000 1333.4 25.152 8 25.927 10.283 12.810 100.15 100.00 3.394 0.683 incorrect
T61_P12.M01 0.000 1.000 0.833 0.000 0.615 1.000 1620.0 25.982 17 27.163 11.757 15.402 164.13 100.00 3.368 0.497 incorrect
T61_P02.M06 0.000 1.000 0.833 0.000 0.546 1.000 1022.2 26.146 10 27.414 11.645 15.327 170.98 100.00 2.074 0.271 incorrect
T61_P30.M01 0.000 1.000 1.000 0.083 0.538 0.923 1218.2 27.207 11 27.481 10.968 13.062 106.89 100.00 2.080 0.269 incorrect
T61_P49.M02 0.000 1.000 1.000 0.125 0.571 0.903 1545.2 25.677 13 27.587 12.922 15.645 157.36 100.00 1.793 3.156 incorrect
T61_P06.M10 0.000 1.000 1.000 0.000 0.571 1.000 1389.8 26.946 20 27.873 12.185 15.469 100.66 100.00 2.012 0.253 incorrect
T61_P12.M07 0.000 1.000 0.833 0.000 0.546 1.000 1176.0 28.040 11 28.535 10.433 11.836 70.57 100.00 3.199 0.496 incorrect
T61_P29.M08 0.000 1.000 1.000 0.208 0.571 0.875 1818.8 28.496 5 28.688 11.296 14.709 157.52 100.00 1.485 0.343 incorrect
T61_P12.M05 0.000 1.000 0.833 0.000 0.615 1.000 1346.9 28.777 13 29.112 12.048 14.663 111.87 100.00 3.345 0.524 incorrect
T61_P39.M03 0.000 1.000 1.000 0.083 0.500 0.939 1395.9 29.458 22 29.650 11.772 14.532 136.67 100.00 2.238 0.262 incorrect
T61_P25.M03 0.000 1.000 1.000 0.000 0.571 1.000 1825.6 29.756 8 30.023 12.346 15.454 165.88 99.77 1.957 0.312 incorrect
T61_P11.M07 0.000 1.000 1.000 0.042 0.538 0.968 1491.8 29.802 11 30.074 11.973 13.889 123.53 100.00 2.053 0.654 incorrect
T61_P25.M07 0.000 1.000 1.000 0.000 0.571 1.000 1855.0 29.281 7 30.469 13.160 17.141 162.14 99.77 2.755 0.285 incorrect
T61_P12.M02 0.000 1.000 0.667 0.000 0.667 1.000 1227.1 29.894 29 30.651 13.433 17.084 108.93 100.00 3.215 0.448 incorrect
T61_P42.M08 0.000 1.000 1.000 0.167 0.571 0.886 1655.2 30.310 19 30.839 12.112 14.187 98.88 100.00 1.611 0.366 incorrect
T61_P12.M10 0.000 1.000 0.667 0.000 0.600 1.000 1120.6 30.429 17 30.854 12.811 15.690 74.18 100.00 3.299 0.512 incorrect
T61_P12.M04 0.000 1.000 0.833 0.000 0.615 1.000 1148.8 30.582 18 31.255 11.806 13.148 101.40 100.00 2.905 0.478 incorrect
T61_P12.M03 0.000 1.000 0.500 0.000 0.700 1.000 918.9 30.470 5 31.302 12.263 16.894 117.64 100.00 3.208 0.493 incorrect
T61_P42.M09 0.000 1.000 0.833 0.000 0.583 1.000 1332.6 31.045 14 31.307 11.846 13.030 138.57 100.00 1.669 0.366 incorrect
T61_P42.M03 0.000 1.000 1.000 0.000 0.571 1.000 1689.1 29.814 12 31.392 13.657 17.071 148.29 100.00 1.473 0.366 incorrect
T61_P10.M04 0.000 1.000 1.000 0.000 0.571 1.000 1436.6 30.607 10 31.817 13.903 17.754 133.57 100.00 2.589 0.738 incorrect
T61_P40.M10 0.000 1.000 1.000 0.042 0.538 0.969 1797.7 31.716 13 31.922 12.821 15.679 70.43 100.00 1.593 0.417 incorrect
T61_P40.M09 0.000 1.000 1.000 0.042 0.538 0.970 1792.3 31.727 12 31.934 12.827 15.681 70.89 100.00 1.576 0.418 incorrect
T61_P40.M02 0.000 1.000 1.000 0.000 0.571 1.000 1982.3 31.803 13 31.957 12.807 14.870 68.00 100.00 1.193 0.327 incorrect
T61_P23.M08 0.000 1.000 1.000 0.000 0.500 1.000 1396.2 32.085 11 32.302 12.847 14.789 113.98 100.00 1.273 0.124 incorrect
T61_P23.M09 0.000 1.000 1.000 0.000 0.538 1.000 1383.7 32.118 10 32.328 12.862 14.786 121.12 100.00 1.322 0.124 incorrect
T61_P36.M02 0.000 1.000 1.000 0.000 0.571 1.000 1774.5 32.168 21 32.388 12.914 14.547 120.77 97.89 1.443 0.415 incorrect
T61_P36.M07 0.000 1.000 1.000 0.000 0.571 1.000 1617.6 32.211 26 32.426 12.864 14.792 122.05 97.89 1.453 0.439 incorrect
T61_P23.M07 0.000 1.000 1.000 0.000 0.455 1.000 1378.9 32.285 10 32.504 12.888 14.786 108.94 100.00 1.425 0.124 incorrect
T61_P23.M06 0.000 1.000 1.000 0.000 0.500 1.000 1390.4 32.303 10 32.519 12.893 14.763 116.62 100.00 1.477 0.238 incorrect
T61_P23.M03 0.000 1.000 1.000 0.042 0.538 0.971 1585.0 32.313 10 32.523 12.912 14.761 113.64 100.00 1.459 0.124 incorrect
T61_P39.M04 0.000 1.000 1.000 0.000 0.455 1.000 1511.3 32.307 27 32.531 12.976 14.798 114.29 100.00 1.403 0.262 incorrect
T61_P23.M02 0.000 1.000 1.000 0.000 0.538 1.000 1625.4 32.320 9 32.537 12.895 14.915 124.79 100.00 1.618 0.269 incorrect
T61_P23.M01 0.000 1.000 1.000 0.042 0.538 0.972 1663.2 32.338 12 32.552 12.897 14.710 116.89 100.00 1.552 0.269 incorrect
T61_P42.M02 0.000 1.000 1.000 0.000 0.538 1.000 1426.2 32.225 9 32.554 12.597 14.836 131.13 100.00 1.263 0.366 incorrect
T61_P36.M08 0.000 1.000 1.000 0.000 0.571 1.000 1831.4 32.343 24 32.559 12.957 14.703 121.31 97.89 1.446 0.285 incorrect
T61_P36.M10 0.000 1.000 1.000 0.000 0.571 1.000 1823.4 32.338 24 32.561 12.973 14.935 122.30 97.89 1.473 0.318 incorrect
T61_P28.M03 0.000 1.000 1.000 0.000 0.571 1.000 1862.0 32.366 14 32.567 13.022 15.136 106.60 100.00 1.151 0.290 incorrect
T61_P23.M05 0.000 1.000 1.000 0.000 0.538 1.000 1644.1 32.347 10 32.571 12.901 14.908 122.70 100.00 1.637 0.269 incorrect
T61_P25.M04 0.000 1.000 1.000 0.000 0.571 1.000 2261.2 32.384 12 32.571 13.270 15.712 160.25 99.77 2.391 0.369 incorrect
T61_P28.M02 0.000 1.000 1.000 0.000 0.571 1.000 1844.2 32.367 16 32.571 13.002 15.186 106.64 100.00 1.222 0.290 incorrect
T61_P23.M10 0.000 1.000 1.000 0.000 0.538 1.000 1264.2 32.317 12 32.578 12.934 14.822 126.77 100.00 1.242 0.238 incorrect
T61_P28.M07 0.000 1.000 1.000 0.000 0.571 1.000 1777.2 32.390 14 32.591 13.002 15.098 106.57 100.00 1.254 0.290 incorrect
T61_P28.M01 0.000 1.000 1.000 0.000 0.571 1.000 1884.4 32.395 13 32.594 13.005 15.197 109.13 100.00 1.246 0.290 incorrect
T61_P28.M08 0.000 1.000 1.000 0.000 0.571 1.000 1958.6 32.382 15 32.598 13.000 14.979 109.46 100.00 1.228 0.290 incorrect
T61_P28.M06 0.000 1.000 1.000 0.000 0.571 1.000 1729.5 32.421 15 32.599 12.998 14.790 95.50 100.00 1.411 0.290 incorrect
T61_P28.M04 0.000 1.000 1.000 0.000 0.571 1.000 1848.1 32.405 15 32.607 13.029 15.195 104.21 100.00 1.203 0.290 incorrect
T61_P36.M09 0.000 1.000 1.000 0.000 0.571 1.000 1637.4 32.398 20 32.615 12.942 14.805 122.10 97.89 1.480 0.281 incorrect
T61_P23.M04 0.000 1.000 1.000 0.000 0.538 1.000 1710.2 32.407 11 32.630 12.930 14.914 116.32 100.00 1.597 0.269 incorrect
T61_P28.M05 0.000 1.000 1.000 0.000 0.571 1.000 1783.5 32.441 12 32.660 13.016 14.806 111.05 100.00 1.271 0.290 incorrect
T61_P29.M09 0.000 1.000 1.000 0.083 0.571 0.939 1538.8 32.453 14 32.687 12.952 14.856 114.96 100.00 1.560 0.340 incorrect
T61_P40.M05 0.000 1.000 1.000 0.042 0.538 0.970 1699.4 32.457 14 32.703 12.965 14.907 120.08 100.00 1.716 0.300 incorrect
T61_P40.M04 0.000 1.000 1.000 0.042 0.455 0.969 1595.2 32.522 14 32.775 12.974 14.890 122.27 100.00 1.780 0.299 incorrect
T61_P25.M06 0.000 1.000 1.000 0.000 0.571 1.000 1861.0 32.518 8 32.803 12.994 15.842 76.90 99.77 1.997 0.304 incorrect
T61_P11.M08 0.000 1.000 1.000 0.042 0.538 0.974 1717.9 32.635 10 32.976 13.042 14.524 151.06 100.00 1.729 0.638 incorrect
T61_P30.M02 0.000 1.000 1.000 0.042 0.571 0.969 1619.2 32.725 14 33.018 13.036 14.901 113.57 100.00 1.873 0.269 incorrect
T61_P29.M06 0.000 1.000 1.000 0.000 0.538 1.000 1547.4 32.898 7 33.139 13.246 14.998 153.58 100.00 1.779 0.337 incorrect
T61_P06.M03 0.000 1.000 1.000 0.000 0.571 1.000 1999.6 32.997 10 33.269 13.243 14.754 123.86 100.00 1.617 0.603 incorrect
T61_P47.M02 0.000 1.000 1.000 0.000 0.571 1.000 1444.4 32.761 9 33.269 13.303 16.221 148.17 100.00 2.123 0.269 incorrect
T61_P11.M09 0.000 1.000 1.000 0.042 0.500 0.968 1377.8 33.207 11 33.598 13.575 16.253 172.52 100.00 1.751 0.614 incorrect
T61_P47.M03 0.000 1.000 1.000 0.000 0.571 1.000 1530.8 33.204 13 33.885 13.194 16.999 122.21 100.00 2.115 0.269 incorrect
T61_P47.M01 0.000 1.000 1.000 0.000 0.538 1.000 1357.0 33.488 10 34.022 13.624 16.139 159.26 100.00 2.106 0.269 incorrect
T61_P10.M01 0.000 1.000 0.833 0.000 0.615 1.000 1499.3 33.713 15 34.104 14.380 17.299 75.27 100.00 2.820 0.874 incorrect
T61_P01.M09 0.000 1.000 0.833 0.000 0.615 1.000 1449.4 32.976 5 34.177 14.668 17.914 152.04 100.00 2.357 0.258 incorrect
T61_P03.M05 0.000 1.000 0.833 0.000 0.615 1.000 1449.4 32.976 5 34.177 14.668 17.914 152.04 100.00 2.357 0.258 incorrect
T61_P47.M08 0.000 1.000 1.000 0.000 0.538 1.000 1485.4 34.445 10 34.819 14.045 16.191 164.91 100.00 2.002 0.269 incorrect
T61_P26.M06 0.000 1.000 1.000 0.000 0.571 1.000 1593.3 34.731 26 34.931 13.920 16.037 83.10 100.00 1.635 0.273 incorrect
T61_P26.M08 0.000 1.000 1.000 0.000 0.538 1.000 1352.0 34.732 14 34.952 13.914 15.581 89.97 100.00 1.658 0.276 incorrect
T61_P47.M07 0.000 1.000 1.000 0.000 0.571 1.000 1426.1 34.615 12 35.033 14.018 16.406 129.18 100.00 1.814 0.269 incorrect
T61_P47.M06 0.000 1.000 1.000 0.000 0.538 1.000 1623.0 34.541 10 35.055 14.004 16.531 159.12 100.00 1.966 0.269 incorrect
T61_P02.M08 0.000 1.000 1.000 0.000 0.538 1.000 1533.9 34.810 6 35.059 14.036 15.824 146.13 100.00 1.688 0.378 incorrect
T61_P02.M10 0.000 1.000 1.000 0.000 0.500 1.000 1503.7 34.899 4 35.111 13.963 16.132 55.22 100.00 1.912 0.394 incorrect
T61_P25.M10 0.000 1.000 1.000 0.000 0.571 1.000 1936.3 34.899 4 35.130 14.034 17.191 133.02 99.77 2.428 0.298 incorrect
T61_P06.M04 0.000 1.000 1.000 0.000 0.571 1.000 1856.4 34.917 9 35.166 14.181 16.061 176.94 100.00 1.798 0.552 incorrect
T61_P47.M09 0.000 1.000 1.000 0.000 0.571 1.000 1560.5 34.901 13 35.221 14.139 16.271 167.65 100.00 1.770 0.269 incorrect
T61_P10.M03 0.000 1.000 1.000 0.000 0.538 1.000 1579.7 34.476 11 35.238 14.022 15.817 109.70 100.00 2.543 0.728 incorrect
T61_P02.M03 0.000 1.000 1.000 0.000 0.571 1.000 1504.1 34.389 2 35.337 15.045 18.371 155.15 100.00 3.223 0.435 incorrect
T61_P42.M01 0.000 1.000 0.667 0.000 0.500 1.000 1207.5 33.941 10 35.356 13.240 15.150 164.59 100.00 1.618 0.366 incorrect
T61_P03.M08 0.000 1.000 0.833 0.000 0.615 1.000 1313.0 34.925 1 35.416 14.158 15.964 168.35 100.00 2.218 0.259 incorrect
T61_P29.M01 0.000 1.000 1.000 0.000 0.571 1.000 1749.1 35.157 17 35.443 14.152 16.309 155.11 100.00 1.798 0.338 incorrect
T61_P29.M02 0.000 1.000 1.000 0.000 0.538 1.000 1650.7 35.204 17 35.462 14.140 16.034 144.41 100.00 1.780 0.339 incorrect
T61_P29.M03 0.000 1.000 1.000 0.000 0.571 1.000 1896.8 35.212 16 35.468 14.150 16.544 133.38 100.00 1.732 0.337 incorrect
T61_P10.M08 0.000 1.000 0.833 0.000 0.583 1.000 1233.2 35.174 6 35.565 13.892 15.586 66.80 100.00 3.190 0.693 incorrect
T61_P47.M04 0.000 1.000 1.000 0.000 0.538 1.000 1562.2 35.297 12 35.727 14.161 16.010 151.30 100.00 1.847 0.269 incorrect
T61_P39.M05 0.000 1.000 1.000 0.042 0.538 0.972 1641.4 35.649 22 35.892 14.167 16.315 63.47 100.00 2.007 0.262 incorrect
T61_P39.M06 0.000 1.000 1.000 0.000 0.538 1.000 1555.4 35.649 25 35.892 14.167 16.404 63.47 100.00 2.007 0.262 incorrect
T61_P39.M07 0.000 1.000 1.000 0.000 0.538 1.000 1562.4 35.649 21 35.892 14.167 16.315 63.47 100.00 2.007 0.262 incorrect
T61_P39.M08 0.000 1.000 1.000 0.000 0.538 1.000 1527.3 35.649 25 35.892 14.167 16.382 63.47 100.00 2.007 0.262 incorrect
T61_P47.M05 0.000 1.000 0.833 0.000 0.546 1.000 1288.5 35.679 9 35.974 14.147 15.989 122.84 100.00 2.711 0.269 incorrect
T61_P12.M06 0.000 1.000 1.000 0.000 0.538 1.000 1449.4 35.643 17 36.384 14.532 16.856 135.01 100.00 3.206 0.546 incorrect
T61_P42.M07 0.000 1.000 1.000 0.000 0.455 1.000 1302.7 35.753 8 36.509 14.462 15.903 99.34 100.00 1.620 0.366 incorrect
T61_P47.M10 0.000 1.000 1.000 0.000 0.538 1.000 1397.7 36.130 14 36.623 14.811 17.804 165.98 100.00 2.969 0.269 incorrect
T61_P14.M08 0.000 1.000 1.000 0.000 0.571 1.000 1482.6 36.300 9 36.864 14.825 17.470 179.62 100.00 1.570 1.616 incorrect
T61_P12.M08 0.000 1.000 0.667 0.000 0.667 1.000 1094.6 36.371 13 37.033 14.367 17.083 86.90 100.00 1.064 0.507 incorrect
T61_P05.M01 0.000 1.000 1.000 0.000 0.500 1.000 1334.6 36.232 2 37.265 15.872 19.409 178.17 100.00 1.219 0.240 incorrect
T61_P06.M07 0.000 1.000 0.833 0.000 0.546 1.000 1093.9 36.846 2 37.287 14.953 17.700 108.17 100.00 1.882 0.241 incorrect
T61_P02.M02 0.000 1.000 1.000 0.000 0.571 1.000 1725.5 36.353 5 37.314 15.831 18.894 154.62 100.00 2.505 0.413 incorrect
T61_P10.M09 0.000 1.000 1.000 0.000 0.571 1.000 1725.4 36.965 11 37.388 15.244 17.737 173.91 100.00 2.809 0.741 incorrect
T61_P02.M01 0.000 1.000 1.000 0.000 0.571 1.000 1707.6 36.633 6 37.424 15.828 19.198 148.79 100.00 3.556 0.709 incorrect
T61_P14.M04 0.000 1.000 1.000 0.000 0.538 1.000 1545.4 36.815 9 37.476 14.872 17.870 174.01 100.00 1.805 1.125 incorrect
T61_P14.M03 0.000 1.000 1.000 0.000 0.538 1.000 1525.5 37.075 11 37.477 14.922 17.552 178.21 100.00 1.508 1.247 incorrect
T61_P05.M07 0.000 1.000 1.000 0.000 0.400 1.000 1228.7 36.538 4 37.556 15.986 19.523 173.33 100.00 1.144 0.235 incorrect
T61_P06.M09 0.000 1.000 0.833 0.000 0.500 1.000 1105.0 36.944 1 37.568 15.149 17.317 143.75 100.00 1.780 0.251 incorrect
T61_P14.M02 0.000 1.000 1.000 0.000 0.571 1.000 1712.2 37.090 11 37.647 15.193 17.503 177.91 100.00 1.711 1.467 incorrect
T61_P06.M06 0.000 1.000 0.833 0.000 0.583 1.000 1161.1 37.309 1 37.653 15.020 17.675 85.93 100.00 1.852 0.249 incorrect
T61_P29.M07 0.000 1.000 1.000 0.000 0.571 1.000 1817.9 37.414 13 37.797 15.096 18.064 171.31 100.00 1.378 0.336 incorrect
T61_P14.M06 0.000 1.000 1.000 0.000 0.538 1.000 1478.9 37.246 10 37.877 15.101 18.082 165.98 100.00 1.558 1.297 incorrect
T61_P14.M09 0.000 1.000 1.000 0.000 0.538 1.000 1541.7 37.579 9 38.261 15.447 18.468 175.82 100.00 1.625 1.715 incorrect
T61_P14.M10 0.000 1.000 1.000 0.000 0.538 1.000 1522.4 37.761 10 38.455 15.400 18.311 167.18 100.00 1.682 1.455 incorrect
T61_P14.M01 0.000 1.000 1.000 0.000 0.571 1.000 1663.6 37.984 11 38.505 15.262 17.622 179.20 100.00 1.653 1.889 incorrect
T61_P14.M07 0.000 1.000 1.000 0.000 0.538 1.000 1635.8 37.851 11 38.507 15.315 18.064 169.39 100.00 1.645 1.550 incorrect
T61_P14.M05 0.000 1.000 1.000 0.000 0.571 1.000 1595.4 37.852 10 38.514 15.467 18.315 176.57 100.00 1.703 1.701 incorrect
T61_P05.M06 0.000 1.000 1.000 0.000 0.455 1.000 1407.3 38.032 6 38.956 16.486 20.247 177.80 100.00 1.169 0.239 incorrect
T61_P05.M02 0.000 1.000 1.000 0.000 0.455 1.000 1463.9 38.079 5 39.014 16.525 20.184 166.95 100.00 1.173 0.235 incorrect
T61_P05.M09 0.000 1.000 1.000 0.000 0.455 1.000 1516.5 38.082 6 39.015 16.524 20.218 168.21 100.00 1.195 0.241 incorrect
T61_P11.M05 0.000 1.000 1.000 0.000 0.538 1.000 1725.2 38.576 12 39.033 15.371 17.908 169.60 100.00 2.151 0.686 incorrect
T61_P30.M03 0.000 1.000 1.000 0.000 0.538 1.000 1537.4 38.945 13 39.213 15.533 18.324 132.69 100.00 1.741 0.269 incorrect
T61_P06.M05 0.000 1.000 1.000 0.000 0.571 1.000 1705.6 39.015 16 39.283 15.535 18.600 151.31 99.77 1.804 0.554 incorrect
T61_P42.M05 0.000 1.000 0.833 0.000 0.444 1.000 1069.0 38.589 6 39.298 15.503 18.027 100.65 100.00 1.666 0.366 incorrect
T61_P30.M05 0.000 1.000 1.000 0.000 0.571 1.000 1584.8 39.067 13 39.362 15.597 18.241 145.65 100.00 1.867 0.269 incorrect
T61_P42.M04 0.000 1.000 1.000 0.000 0.500 1.000 1489.8 39.506 23 39.729 15.676 18.339 69.60 100.00 1.689 0.366 incorrect
T61_P42.M10 0.000 1.000 0.833 0.000 0.500 1.000 1325.4 39.720 16 40.380 17.002 19.925 136.28 100.00 1.541 0.366 incorrect
T61_P06.M08 0.000 1.000 0.833 0.000 0.583 1.000 1286.4 40.176 1 40.460 15.904 17.968 160.40 100.00 1.919 0.244 incorrect
T61_P01.M10 0.000 1.000 0.500 0.000 0.700 1.000 1114.2 40.664 5 41.385 16.719 18.970 122.96 100.00 2.253 0.256 incorrect
T61_P03.M10 0.000 1.000 0.500 0.000 0.700 1.000 1114.2 40.664 5 41.385 16.719 18.970 122.96 100.00 2.253 0.256 incorrect
T61_P01.M07 0.000 1.000 0.833 0.000 0.615 1.000 1410.2 40.800 5 41.532 16.864 19.056 140.52 100.00 2.218 0.259 incorrect
T61_P03.M01 0.000 1.000 0.833 0.000 0.615 1.000 1410.2 40.800 5 41.532 16.864 19.056 140.52 100.00 2.218 0.259 incorrect
T61_P30.M04 0.000 1.000 1.000 0.000 0.538 1.000 1560.0 42.185 13 42.390 16.759 19.430 58.04 100.00 1.692 0.269 incorrect
T61_P03.M07 0.000 1.000 0.833 0.000 0.583 1.000 1322.3 41.774 4 42.463 17.163 19.177 140.05 100.00 2.233 0.256 incorrect
T61_P02.M04 0.000 1.000 1.000 0.000 0.571 1.000 1515.2 43.315 2 44.362 18.807 21.722 179.83 100.00 1.804 0.621 incorrect
T61_P02.M05 0.000 1.000 1.000 0.000 0.538 1.000 1278.0 45.104 10 45.326 18.064 21.112 106.52 100.00 1.580 0.800 incorrect
T61_P10.M06 0.000 1.000 1.000 0.000 0.500 1.000 1271.8 47.634 3 48.473 20.033 24.254 161.74 100.00 2.478 0.773 incorrect

Acceptable predictions 32, remaining 52 predictions

Acceptable predictions:

(((f(nat) >= 0.2) && (f(nat) < 0.5)) && ((L_rmsd <= 4.0) || (I_rmsdbb <= 2.0)) || ((f(nat) >= 0.5) && (L_rmsd > 2.0) && (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)
T61_P39.M02 0.476 0.524 0.833 0.958 0.546 0.281 1371.1 0.605 15 1.825 0.698 2.970 27.86 100.00 1.285 0.262 acceptable
T61_P39.M09 0.476 0.600 1.000 0.958 0.500 0.361 1520.4 0.610 20 2.118 0.698 2.970 42.08 100.00 1.377 0.262 acceptable
T61_P22.M09 0.476 0.500 1.000 0.750 0.538 0.357 1172.4 1.498 24 2.328 0.744 3.057 21.78 100.00 1.537 0.293 acceptable
T61_P22.M10 0.476 0.600 1.000 0.833 0.571 0.375 1461.7 1.396 15 2.394 0.654 2.619 21.57 100.00 1.609 0.293 acceptable
T61_P34.M01 0.667 0.632 0.833 0.875 0.615 0.344 1563.1 1.162 13 2.496 1.033 2.752 42.45 100.00 2.006 0.267 acceptable
T61_P40.M08 0.714 0.500 1.000 0.875 0.538 0.323 1509.3 1.874 12 2.613 1.009 1.801 34.31 100.00 1.446 0.323 acceptable
T61_P17.M06 0.286 0.800 1.000 0.708 0.571 0.528 1602.5 1.616 30 2.696 1.179 3.501 73.24 100.00 1.353 0.269 acceptable
T61_P08.M09 0.667 0.682 1.000 0.833 0.571 0.459 1725.0 2.781 13 3.174 1.395 3.589 31.43 100.00 1.351 0.269 acceptable
T61_P08.M03 0.667 0.611 1.000 0.833 0.571 0.333 1671.7 1.648 18 3.207 1.082 2.911 34.22 100.00 1.667 0.269 acceptable
T61_P05.M03 0.238 0.821 1.000 0.667 0.571 0.448 1451.2 2.447 4 3.303 1.428 3.048 55.01 100.00 1.130 0.245 acceptable
T61_P08.M04 0.667 0.600 1.000 0.875 0.538 0.300 1549.5 2.296 16 3.409 1.085 2.001 40.49 100.00 1.721 0.269 acceptable
T61_P08.M06 0.667 0.650 1.000 0.833 0.571 0.412 1740.0 1.795 20 3.459 1.114 2.860 43.60 100.00 1.666 0.269 acceptable
T61_P02.M09 0.238 0.861 1.000 0.875 0.500 0.276 1433.4 1.884 3 3.568 1.404 4.993 128.43 100.00 1.453 0.304 acceptable
T61_P36.M03 0.381 0.733 1.000 0.917 0.571 0.312 1444.2 2.481 11 3.571 1.413 4.760 164.29 97.89 1.704 0.270 acceptable
T61_P17.M08 0.238 0.706 1.000 0.708 0.538 0.485 1558.5 2.335 14 3.618 1.402 2.387 48.32 100.00 1.462 0.269 acceptable
T61_P36.M05 0.333 0.788 1.000 0.958 0.538 0.281 1505.9 2.469 15 3.730 1.455 4.815 146.61 97.89 1.676 0.413 acceptable
T61_P36.M06 0.333 0.750 0.833 0.792 0.546 0.321 1351.8 2.461 14 3.742 1.444 4.808 145.38 97.89 1.722 0.326 acceptable
T61_P02.M07 0.238 0.808 1.000 0.833 0.400 0.259 1177.3 2.361 11 3.751 1.329 4.887 164.26 100.00 1.596 0.336 acceptable
T61_P36.M01 0.286 0.793 0.833 0.917 0.583 0.312 1449.4 2.528 13 3.771 1.412 4.791 148.96 97.89 1.725 0.473 acceptable
T61_P36.M04 0.286 0.818 0.833 0.958 0.583 0.258 1463.6 2.592 16 3.822 1.459 4.846 148.41 97.89 1.742 0.250 acceptable
T61_P40.M06 0.333 0.825 0.833 0.875 0.615 0.417 1674.4 2.115 13 3.866 1.706 4.937 154.23 100.00 2.189 0.454 acceptable
T61_P11.M01 0.238 0.861 1.000 0.875 0.538 0.300 1484.4 2.376 9 3.933 1.713 4.944 147.02 100.00 1.875 0.695 acceptable
T61_P16.M04 0.238 0.861 1.000 0.833 0.500 0.355 1479.8 3.049 19 3.962 1.489 4.706 133.47 100.00 1.647 0.234 acceptable
T61_P08.M10 0.571 0.714 1.000 0.833 0.571 0.375 1552.7 2.906 13 4.019 1.358 3.372 33.40 100.00 1.701 0.269 acceptable
T61_P48.M09 0.762 0.686 1.000 0.875 0.571 0.488 1962.9 3.015 15 4.408 1.117 3.374 134.44 100.00 1.812 1.562 acceptable
T61_P16.M03 0.333 0.788 1.000 0.917 0.538 0.389 1426.3 3.880 13 4.763 1.719 4.575 151.64 100.00 1.759 0.235 acceptable
T61_P16.M09 0.286 0.786 1.000 0.875 0.538 0.382 1390.8 4.109 13 4.883 1.699 4.638 122.80 100.00 1.997 0.234 acceptable
T61_P11.M03 0.286 0.838 1.000 0.917 0.538 0.421 1786.3 4.180 5 5.057 1.810 3.811 121.91 100.00 1.711 0.672 acceptable
T61_P16.M02 0.238 0.815 1.000 0.833 0.500 0.394 1337.8 4.243 12 5.106 1.847 5.007 158.77 100.00 1.879 0.233 acceptable
T61_P17.M09 0.238 0.643 0.833 0.625 0.444 0.423 1152.2 4.702 14 5.137 1.926 3.701 25.95 100.00 1.207 0.269 acceptable
T61_P16.M07 0.333 0.788 1.000 0.833 0.538 0.429 1380.3 4.358 8 5.169 1.844 4.959 116.39 100.00 1.793 0.234 acceptable
T61_P11.M02 0.333 0.833 1.000 0.875 0.571 0.462 1838.1 4.569 15 5.272 1.927 4.937 110.63 100.00 1.735 0.626 acceptable

Medium predictions 45, remaining 7 predictions

Medium predictions:

((((f(nat) >= 0.5) && (f(nat) < 0.8)) && ((L_rmsd <= 2.0) || (I_rmsdbb <= 1.0))) || ((f(nat) >= 0.8) && (L_rmsd > 1.0) && (I_rmsdbb > 0.5)))
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)
T61_P22.M08 0.571 0.520 1.000 0.875 0.538 0.250 1338.5 0.989 13 1.181 0.434 2.699 2.18 100.00 0.610 0.293 medium
T61_P28.M09 0.714 0.583 1.000 0.875 0.538 0.300 1476.6 0.419 7 1.319 0.458 2.335 16.71 100.00 1.021 0.290 medium
T61_P22.M07 0.571 0.520 0.833 0.875 0.583 0.323 1493.5 0.913 13 1.369 0.551 2.487 13.39 100.00 0.954 0.293 medium
T61_P22.M06 0.714 0.375 1.000 0.875 0.400 0.222 1191.5 1.111 14 1.411 0.432 2.633 16.96 100.00 0.678 0.293 medium
T61_P17.M04 0.762 0.500 0.833 0.875 0.615 0.400 1709.5 0.840 10 1.719 0.591 1.937 13.04 100.00 1.337 0.269 medium
T61_P06.M01 0.714 0.559 0.833 0.875 0.615 0.382 1529.4 0.728 17 1.740 0.694 2.337 10.00 100.00 1.485 0.566 medium
T61_P28.M10 0.762 0.568 1.000 1.000 0.500 0.314 1536.6 0.923 6 1.756 0.579 2.403 42.31 100.00 0.968 0.290 medium
T61_P35.M10 0.809 0.370 1.000 0.792 0.455 0.296 1296.9 0.930 6 1.810 0.507 2.023 15.94 100.00 1.106 0.416 medium
T61_P40.M03 0.762 0.467 1.000 0.708 0.538 0.346 1503.1 0.843 13 1.850 0.516 2.335 22.83 100.00 1.373 0.320 medium
T61_P17.M02 0.619 0.500 0.833 0.833 0.615 0.333 1538.2 1.090 6 1.854 0.679 2.727 13.36 100.00 1.348 0.269 medium
T61_P40.M01 0.714 0.500 1.000 0.833 0.538 0.310 1525.2 0.862 11 1.870 0.490 2.551 22.61 100.00 1.301 0.303 medium
T61_P34.M07 0.762 0.484 1.000 0.875 0.500 0.276 1399.2 0.322 12 1.919 0.714 2.536 3.00 100.00 1.883 0.267 medium
T61_P35.M08 0.762 0.543 1.000 0.875 0.500 0.323 1580.3 1.253 8 1.939 0.550 1.944 20.42 100.00 1.167 0.326 medium
T61_P35.M03 0.809 0.433 1.000 0.750 0.455 0.333 1422.0 0.979 6 1.956 0.506 2.136 20.47 100.00 1.020 0.327 medium
T61_P34.M09 0.809 0.469 0.833 0.875 0.546 0.276 1420.6 0.702 9 1.969 0.615 1.827 17.99 100.00 1.775 0.267 medium
T61_P08.M07 0.619 0.667 1.000 0.917 0.538 0.333 1649.9 1.166 18 1.998 0.719 3.093 2.65 100.00 1.624 0.269 medium
T61_P08.M01 0.952 0.556 1.000 0.917 0.571 0.405 1884.0 0.695 17 2.010 0.579 2.400 16.84 100.00 1.754 0.269 medium
T61_P34.M10 0.952 0.556 1.000 0.917 0.571 0.405 1884.0 0.695 17 2.010 0.579 2.400 16.84 100.00 1.754 0.269 medium
T61_P34.M06 0.857 0.561 1.000 0.833 0.571 0.333 1599.9 0.994 15 2.111 0.609 2.161 30.94 100.00 1.667 0.267 medium
T61_P34.M08 0.762 0.579 1.000 0.833 0.571 0.333 1588.5 0.809 14 2.132 0.805 1.881 24.93 100.00 1.782 0.267 medium
T61_P34.M05 0.809 0.500 1.000 0.917 0.500 0.353 1579.0 0.644 12 2.135 0.842 1.804 9.35 100.00 2.026 0.267 medium
T61_P34.M02 0.809 0.622 1.000 0.875 0.571 0.382 1808.1 0.458 13 2.162 0.860 1.857 12.23 100.00 1.912 0.267 medium
T61_P42.M06 0.762 0.644 1.000 0.958 0.571 0.324 1676.6 0.882 24 2.187 0.701 2.905 29.75 100.00 1.702 0.366 medium
T61_P34.M04 0.762 0.619 1.000 0.875 0.571 0.400 1800.7 1.109 15 2.253 0.767 2.095 13.43 100.00 1.849 0.267 medium
T61_P34.M03 0.714 0.571 1.000 0.875 0.538 0.323 1419.5 1.085 14 2.302 0.825 2.996 13.28 100.00 1.811 0.267 medium
T61_P17.M03 0.524 0.725 0.833 0.833 0.615 0.412 1552.9 1.219 15 2.330 0.998 2.781 25.91 100.00 1.767 0.269 medium
T61_P17.M01 0.571 0.657 1.000 0.875 0.538 0.344 1547.5 1.133 5 2.336 0.687 2.240 55.86 100.00 1.431 0.269 medium
T61_P11.M06 0.667 0.548 1.000 0.875 0.455 0.364 1431.7 0.942 6 2.440 0.903 2.272 64.12 100.00 1.985 0.704 medium
T61_P08.M02 0.619 0.594 1.000 0.917 0.571 0.267 1596.4 0.984 17 2.449 0.786 2.774 29.14 100.00 1.525 0.269 medium
T61_P08.M05 0.619 0.698 1.000 0.792 0.571 0.441 1619.4 1.606 15 2.508 0.920 3.196 21.79 100.00 1.715 0.269 medium
T61_P22.M02 0.571 0.500 1.000 0.875 0.538 0.300 1388.0 1.677 18 2.565 0.807 2.794 28.97 100.00 1.571 0.293 medium
T61_P22.M01 0.571 0.586 1.000 0.875 0.538 0.382 1586.9 1.465 19 2.605 0.775 3.059 11.73 100.00 1.894 0.293 medium
T61_P22.M03 0.571 0.455 1.000 0.875 0.500 0.344 1340.8 1.828 26 2.654 0.866 2.834 23.25 100.00 1.493 0.293 medium
T61_P37.M01 0.667 0.562 1.000 0.917 0.500 0.389 1725.8 0.685 5 2.660 0.808 2.419 128.77 100.00 2.155 2.273 medium
T61_P22.M05 0.524 0.476 1.000 0.833 0.571 0.333 1347.0 1.948 12 2.782 0.855 2.779 33.97 100.00 1.350 0.293 medium
T61_P37.M08 0.762 0.568 1.000 0.875 0.538 0.417 1620.0 1.549 15 2.953 0.646 1.901 64.96 100.00 2.134 0.774 medium
T61_P37.M03 0.762 0.590 1.000 0.875 0.500 0.432 1637.6 1.720 13 3.070 0.664 2.044 55.33 100.00 2.118 0.774 medium
T61_P37.M04 0.714 0.595 1.000 0.833 0.538 0.459 1691.7 1.764 13 3.150 0.667 2.314 60.26 100.00 2.195 0.774 medium
T61_P08.M08 0.571 0.739 1.000 0.833 0.571 0.487 1880.6 1.664 18 3.178 0.939 3.302 76.14 100.00 1.519 0.269 medium
T61_P37.M09 0.762 0.529 1.000 0.833 0.500 0.375 1553.7 1.974 12 3.219 0.688 2.276 59.58 100.00 2.153 0.774 medium
T61_P37.M10 0.809 0.540 1.000 0.875 0.538 0.432 1711.6 2.103 14 3.403 0.688 2.386 53.84 100.00 2.115 0.774 medium
T61_P37.M06 0.762 0.500 1.000 0.833 0.571 0.487 1711.4 1.891 9 3.535 0.657 2.479 83.88 100.00 2.130 0.774 medium
T61_P37.M07 0.809 0.485 1.000 0.750 0.538 0.400 1575.1 2.312 11 3.539 0.730 2.482 57.26 100.00 2.014 0.774 medium
T61_P37.M02 0.809 0.585 1.000 0.792 0.538 0.472 1854.8 2.579 10 3.686 0.823 2.711 55.37 100.00 1.905 0.774 medium
T61_P37.M05 0.762 0.543 1.000 0.875 0.571 0.417 1792.4 2.716 12 4.297 0.927 2.442 72.13 100.00 1.967 0.774 medium

High quality predictions 10, remaining -3 predictions

High quality predictions:

((f(nat) >= 0.8) && ((L_rmsd <= 1.0) || (I_rmsdbb <= 0.5)))
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_61_xray 1.000 0.000 1.000 1.000 0.000 0.000 1036.8 0.000 7 0.000 0.000 0.000 0.00 100.00 0.000 0.000 high
interface 0.952 0.048 1.000 0.917 0.000 0.000 1056.4 0.093 21 0.115 0.168 0.598 0.77 100.00 0.000 0.269 high
unbound 0.952 0.048 1.000 0.917 0.000 0.000 1056.4 0.093 21 0.115 0.168 0.598 0.77 100.00 0.000 0.269 high
T61_P35.M06 0.952 0.375 1.000 0.833 0.571 0.333 1556.0 0.293 5 1.163 0.442 1.621 4.06 100.00 1.069 0.322 high
T61_P35.M07 0.809 0.433 1.000 0.750 0.500 0.333 1424.2 0.905 7 1.558 0.410 1.973 21.21 100.00 0.984 0.329 high
T61_P35.M04 0.857 0.486 1.000 0.833 0.500 0.375 1620.4 0.983 7 1.702 0.466 1.988 10.45 100.00 1.224 0.348 high
T61_P35.M01 0.857 0.550 1.000 0.833 0.538 0.333 1629.4 0.963 7 1.709 0.388 1.972 26.97 100.00 1.044 0.330 high
T61_P35.M05 0.857 0.333 1.000 0.833 0.500 0.286 1417.9 0.962 3 1.711 0.381 2.095 20.66 100.00 1.125 0.329 high
T61_P35.M09 0.857 0.455 1.000 0.833 0.538 0.333 1654.5 1.062 7 1.868 0.452 1.557 15.64 100.00 1.066 0.336 high
T61_P35.M02 0.809 0.514 1.000 0.875 0.538 0.300 1653.8 1.175 4 1.919 0.442 1.589 20.88 100.00 1.190 0.321 high