********************************************************* Program parameters ACE_EnergyTermWeight (Str) 1.0 COM_distanceTermWeight (Str) 1.07 HBEnergyTermWeight (Str) 1.0 attrVdWEnergyTermWeight (Str) 1.01 baseParams (Str) 4.0 13.0 2 clusterParams (Str) 0.1 4 2.0 4.0 confProbEnergyTermWeight (Str) 0.1 desolvationParams (Str) 500.0 1.0 elecEnergyTermWeight (Str) 0.1 energyDistCutoff (Str) 6.0 ligandGrid (Str) 0.5 6.0 6.0 ligandMs (Str) testlig.pdb.ms ligandPdb (Str) testlig.pdb ligandSeg (Str) 10.0 20.0 1.5 1 0 1 0 log-file (Str) patch_dock.log log-level (Str) 2 matchAlgorithm (Str) 1 matchingParams (Str) 1.5 1.5 0.4 0.5 0.9 piStackEnergyTermWeight (Str) 0.0 protLib (Str) /clarinet1/home/ben/tmp/idock/PatchDock/chem.lib radiiScaling (Str) 0.8 receptorGrid (Str) 0.5 6.0 6.0 receptorMs (Str) testrecep.pdb.ms receptorPdb (Str) testrecep.pdb receptorSeg (Str) 10.0 20.0 1.5 1 0 1 0 repVdWEnergyTermWeight (Str) 0.5 scoreParams (Str) 0.3 -5.0 0.5 0.0 0.0 1500 -8 -4 0 1 0 vdWTermType (Str) 1 ********************************************************* # | score | pen. | Area | as1 | as2 | as12 | ACE | hydroph | Energy |cluster| dist. || Ligand Transformation 1 | 1342 | -1.26 | 135.80 | 0 | 0 | 0 | -8.89 | 149.96 | 0.00 | 0 | 0.00 || -1.56379 -1.22415 1.92403 2.45353 -2.45224 1.47096 2 | 1210 | -0.81 | 121.40 | 0 | 0 | 0 | -16.62 | 245.18 | 0.00 | 0 | 0.00 || 2.70067 0.42672 1.60897 0.78922 -7.33443 24.09363 3 | 1200 | -0.99 | 120.40 | 0 | 0 | 0 | -20.66 | 235.80 | 0.00 | 0 | 0.00 || -3.14013 -0.28975 0.01006 2.68781 -19.60141 17.76126 4 | 1132 | -1.40 | 116.20 | 0 | 0 | 0 | -37.96 | 254.56 | 0.00 | 0 | 0.00 || 2.15351 -0.92903 -1.68415 -6.88895 -23.68781 9.84717 5 | 1070 | -1.20 | 109.20 | 0 | 0 | 0 | -7.82 | 202.26 | 0.00 | 0 | 0.00 || 2.81361 -0.93256 -1.07958 1.90679 -18.36255 10.37505 6 | 1018 | -1.02 | 102.10 | 0 | 0 | 0 | -12.44 | 235.80 | 0.00 | 0 | 0.00 || -1.25419 0.33117 -3.12723 -16.54502 -1.32591 -2.91153 7 | 1018 | -0.99 | 102.60 | 0 | 0 | 0 | -32.27 | 190.57 | 0.00 | 0 | 0.00 || 2.39373 -0.83396 -1.06911 -0.62076 -23.50478 17.44526 8 | 1010 | -0.91 | 102.60 | 0 | 0 | 0 | -16.61 | 215.27 | 0.00 | 0 | 0.00 || -0.91938 -1.09578 -2.06716 -2.78430 -1.12486 -3.07644 9 | 996 | -1.81 | 112.00 | 0 | 0 | 0 | -35.25 | 228.57 | 0.00 | 0 | 0.00 || -0.18097 -0.47405 -0.80930 2.97477 -5.64855 -2.00809 10 | 954 | -1.83 | 103.40 | 0 | 0 | 0 | -28.63 | 228.57 | 0.00 | 0 | 0.00 || -0.94879 0.68153 2.41966 -16.88737 2.86650 0.98492 11 | 942 | -0.97 | 95.80 | 0 | 0 | 0 | -10.33 | 167.00 | 0.00 | 0 | 0.00 || -0.03846 0.69871 -0.31572 6.43289 2.10827 4.55732 12 | 784 | -1.02 | 78.90 | 0 | 0 | 0 | -33.91 | 207.18 | 0.00 | 0 | 0.00 || 1.46160 1.16908 -0.15120 -13.19032 3.23659 18.79649 13 | 780 | -0.45 | 80.20 | 0 | 0 | 0 | -26.68 | 216.56 | 0.00 | 0 | 0.00 || -2.81762 -0.58103 0.25459 9.53652 -19.90769 12.61778 14 | 772 | -0.75 | 77.50 | 0 | 0 | 0 | -14.42 | 192.88 | 0.00 | 0 | 0.00 || 2.61416 0.98095 2.85618 2.71976 -2.96025 23.78215 15 | 772 | -1.03 | 80.90 | 0 | 0 | 0 | -8.49 | 202.26 | 0.00 | 0 | 0.00 || -0.23149 -0.30087 1.51346 -5.05413 -1.52117 -1.64958 16 | 766 | -1.15 | 78.00 | 0 | 0 | 0 | -7.01 | 186.65 | 0.00 | 0 | 0.00 || -0.61222 0.73988 2.20206 -16.19356 -2.32226 9.92614 17 | 708 | -1.05 | 73.40 | 0 | 0 | 0 | -30.16 | 153.28 | 0.00 | 0 | 0.00 || 1.90126 -0.05584 -2.31571 -5.41653 -13.47939 25.33818 18 | 576 | -1.11 | 58.50 | 0 | 0 | 0 | -25.77 | 192.46 | 0.00 | 0 | 0.00 || 1.72424 -0.41256 -1.97290 -0.54505 -23.78428 12.18010 19 | 562 | -1.11 | 58.00 | 0 | 0 | 0 | -25.77 | 192.46 | 0.00 | 0 | 0.00 || 1.87706 -1.08753 -2.45142 -15.35929 -18.43990 11.76241