After Refinement: ########### Program Parameters ################## ACEWeight (Str) 1.6 HBWeight (Str) 1.2 Lambda (Float) 0.05 LigandAlignment (Str) ReceptorAlignment (Str) Sol2print (Int) 0 aliphWeight (Str) 2.5 attrElWeight (Str) 0.21 attrVdWWeight (Str) 1.5 catpiWeight (Str) 0.7 charmmParamFile (Str) /clarinet1/home/ben/tmp/idock/FiberDock1.1/lib/par_all27_prot_na.prm confProbWeight (Str) 0.0 definitionsFile (Str) /clarinet1/home/ben/tmp/idock/FiberDock1.1/lib/top_all27_prot_na.rtf energiesOutFileName (Str) fd_res_cxms exclusionsFile (Str) /clarinet1/home/ben/tmp/idock/FiberDock1.1/lib/exclusions extraRotamers (Int) 0 flexibleLigandChains (Str) flexibleReceptorChains (Str) insidenessWeight (Str) 0.7 l_attrElWeight (Str) 0.0 l_repElWeight (Str) 0.69 ligandFixedResiduesFile (Str) ligandFlexibleResiduesFile (Str) ligandOnlyClashesMovable (Int) 1 ligandPDBFileName (Str) testlig.pdb.HB log-file (Str) fiberdock.log log-level (Str) 0 lpMethod (Int) 2 onlyEnergyCalculation (Str) 0 onlySolveClashes (Int) 1 pdbConventionFile (Str) performBackboneRef (Int) 0 pipiWeight (Str) 1.0 printRefinedComplexes (Int) 0 protLib (Str) /clarinet1/home/ben/tmp/idock/FiberDock1.1/lib/chem.lib radiiScaling (Str) 0.8 receptorFixedResiduesFile (Str) receptorFlexibleResiduesFile (Str) receptorOnlyClashesMovable (Int) 1 receptorPDBFileName (Str) testrecep.pdb.HB repElWeight (Str) 0.21 repVdWWeight (Str) 0.8 rigidBodyMinimizationCycles (Int) 50 rotamerLibFile (Str) /clarinet1/home/ben/tmp/idock/FiberDock1.1/lib/bbdep02.May.sortlib templateLigandPDBFileName (Str) templateReceptorPDBFileName (Str) transFileName (Str) trans_for_fd_cxms ################################################# Sol # | glob | aVdW | rVdW | ACE | inside | aElec | rElec | laElec | lrElec | hb | piS | catpiS | aliph | prob | BBdeform | 1 | 5.10 | -4.13 | 0.39 | -2.87 | 16.70 | -9.19 | 7.05 | -2.65 | 6.31 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |0.94 0.35 0.35 -9.36 6.17 12.42 | | 2 | -1.54 | -5.82 | 1.48 | 0.05 | 8.31 | -24.67 | 20.94 | -2.83 | 1.29 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |-2.85 -1.25 0.55 4.69 -5.48 4.96 | | 3 | 3.16 | -3.59 | 0.51 | -2.13 | 21.12 | -15.43 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |-0.09 1.11 1.58 -16.84 4.70 6.95 | | 4 | -10.20 | -6.82 | 0.62 | -1.99 | 6.16 | -7.63 | 0.00 | -9.80 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |-2.05 -0.27 2.60 -4.78 5.17 5.64 | | 5 | 5.52 | -4.41 | 0.54 | -1.84 | 18.97 | -10.47 | 0.00 | -2.24 | 5.17 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |1.88 0.12 -2.47 -4.93 -12.83 24.07 | | 6 | 1.42 | -4.50 | 0.79 | -2.47 | 13.45 | -14.24 | 8.86 | 0.00 | 4.67 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |1.18 0.17 -1.37 7.47 -14.58 12.71 | | 7 | 1.09 | -4.97 | 2.63 | -1.73 | 12.52 | -23.47 | 9.31 | 0.00 | 4.95 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |-1.84 -0.78 -0.08 -8.90 -17.14 4.06 | |