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Calculation start time: Wed Apr 27 09:52:26 2016

************************************************* ** ArgusLab (tm) ** ** Version 4.0 ** ** Copyright (c) 1996-2004 ** ** Planaria Software LLC ** ALL RIGHTS RESERVED ** ** info@planaria-software.com ** http://www.planaria-software.com ** *************************************************

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that Planaria Software LLC. is engaged in the business of creating andlicensing software in the field of computational chemistry andrepresents and warrants to Planaria Software LLC that it is not acompetitor of Planaria Software LLC. and that it will not use thisprogram in any manner prohibited above.***********************************************************************

Grid min (x,y,z) : 46.8207, -75.7293, 3.68527Grid max (x,y,z) : 62.0207, -60.5293, 18.8853Grid dimensions: 39 x 39 x 39Total number of grid points : 59319Total memory required for grids = 6169176 bytesAScore reading parameters from file: C:\Program Files\ArgusLab\params\AScore\asc

ore.prm constant term = 2.783 vdW coefficient = -0.00096 h-bond coefficient neutral-neutral = 0.38 rotors coefficient = -0.1 hydrophobic coefficient = 0.0373 vdW radius C = 1.9 angstrom vdW radius N = 1.8 angstrom vdW radius O = 1.7 angstrom vdW radius F = 1.5 angstrom vdW radius P = 2.1 angstrom vdW radius S = 2 angstrom vdW radius Cl = 1.8 angstrom

 vdW radius Br = 2 angstrom vdW radius I = 2.2 angstrom vdW radius metals = 1.2 angstrom vdW radius H = 1.2 angstrom vdW radius O water = 1.7 angstrom vdW radius all other atoms = 1.9 angstrom IgnoreTargetHydrogens = true IgnoreLigandHydrogens = false ScaleHBondTargetWaters = 0.25template atomtype assign: HEM NA was not found, assigning default value

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template atomtype assign: HEM NB was not found, assigning default valuetemplate atomtype assign: HEM NC was not found, assigning default valuetemplate atomtype assign: HEM ND was not found, assigning default valuetemplate atomtype assign: HEM NA was not found, assigning default valuetemplate atomtype assign: HEM NB was not found, assigning default valuetemplate atomtype assign: HEM NC was not found, assigning default valuetemplate atomtype assign: HEM ND was not found, assigning default valueAScore 0 sec. to prepare the grids. Calculated 2124353 of 563530500 total possible interactions.Bump grid rank (x,y,z) = 41, 41, 41Total memory required for bump grid = 275684 bytesBump grid : 42696 points were inside the free volume and 26225 points were outsideGrid min (x,y,z) : 46.8207, -75.7293, 3.68527Grid max (x,y,z) : 61.8207, -60.7293, 18.6853Total memory required for fine grid = 275684 bytesTotal memory required for first coarse grid = 2916 bytesfine grid : 32283 points were inside the free volume and 36638 points were outsidefine grid : 46.840586 percent of grid is free volumedocking grid : 265 points were inside the free volume and 464 points were outsidedocking grid : 36.351166 percent of grid is free volume

 Ligand atom type information*****************************1. (9501) C : Hydrophobic2. (9502) C : Hydrophobic3. (9503) C : Hydrophobic4. (9504) C : Polar5. (9505) C : Hydrophobic6. (9506) C : Hydrophobic7. (9507) C : Polar8. (9508) O : H-bond acceptor9. (9509) O : Polar10. (9510) O : H-bond acceptor

11. (9511) C : Polar12. (9512) O : Polar13. (9513) H : atom type none14. (9514) H : atom type none15. (9515) H : atom type none16. (9516) H : atom type none17. (9517) H : atom type none18. (9518) H : atom type none

***************************************************  ArgusDock Search Engine***************************************************

Settings for the docking run****************************Number of Ligand torsions = 3Number of Target torsions = 0Precision = Regular PrecisionAugment root node with inner torsions = falseMaximum number of poses = 150Start the dockingLigand extended root node radii: primary = 2.92582, secondary = 2.50422, tert

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iary = 0.000495862186 search points from a total of 265 grid pointsRoot node configuration 0

Number of candidate poses found = 1508 sec. to complete the initial search.

 pose 0 fitness = -6.37443 pose 1 fitness = -6.36498 pose 2 fitness = -6.34564 pose 3 fitness = -6.34235 pose 4 fitness = -6.30031 pose 5 fitness = -6.25918 pose 6 fitness = -6.24727 pose 7 fitness = -6.24581 pose 8 fitness = -6.2405 pose 9 fitness = -6.13973 pose 10 fitness = -6.13379 pose 11 fitness = -6.13244 pose 12 fitness = -6.12849 pose 13 fitness = -6.12564 pose 14 fitness = -6.10295 pose 15 fitness = -6.0958

 pose 16 fitness = -6.09565 pose 17 fitness = -6.09188 pose 18 fitness = -6.09074 pose 19 fitness = -6.0852 pose 20 fitness = -6.08266 pose 21 fitness = -6.07157 pose 22 fitness = -6.0682 pose 23 fitness = -6.06155 pose 24 fitness = -6.01637 pose 25 fitness = -6.00606 pose 26 fitness = -6.00546 pose 27 fitness = -6.00467 pose 28 fitness = -6.00248

 pose 29 fitness = -5.99778 pose 30 fitness = -5.99263 pose 31 fitness = -5.99037 pose 32 fitness = -5.9893 pose 33 fitness = -5.98838 pose 34 fitness = -5.98457 pose 35 fitness = -5.98171 pose 36 fitness = -5.98075 pose 37 fitness = -5.97086 pose 38 fitness = -5.96381 pose 39 fitness = -5.961 pose 40 fitness = -5.96039 pose 41 fitness = -5.94278

 pose 42 fitness = -5.94167 pose 43 fitness = -5.93983 pose 44 fitness = -5.93459 pose 45 fitness = -5.93392 pose 46 fitness = -5.92415 pose 47 fitness = -5.92385 pose 48 fitness = -5.92239 pose 49 fitness = -5.91816 pose 50 fitness = -5.91526 pose 51 fitness = -5.91494

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 pose 52 fitness = -5.91413 pose 53 fitness = -5.91047 pose 54 fitness = -5.90673 pose 55 fitness = -5.90617 pose 56 fitness = -5.90567 pose 57 fitness = -5.90439 pose 58 fitness = -5.8989 pose 59 fitness = -5.89729 pose 60 fitness = -5.89458 pose 61 fitness = -5.89179 pose 62 fitness = -5.88781 pose 63 fitness = -5.88414 pose 64 fitness = -5.88374 pose 65 fitness = -5.8835 pose 66 fitness = -5.88278 pose 67 fitness = -5.88152 pose 68 fitness = -5.88009 pose 69 fitness = -5.87748 pose 70 fitness = -5.87358 pose 71 fitness = -5.87328 pose 72 fitness = -5.87006 pose 73 fitness = -5.86554 pose 74 fitness = -5.85974 pose 75 fitness = -5.85908

 pose 76 fitness = -5.85788 pose 77 fitness = -5.85332 pose 78 fitness = -5.85126 pose 79 fitness = -5.84564 pose 80 fitness = -5.84484 pose 81 fitness = -5.84267 pose 82 fitness = -5.84252 pose 83 fitness = -5.8421 pose 84 fitness = -5.83503 pose 85 fitness = -5.82156 pose 86 fitness = -5.81999 pose 87 fitness = -5.81167 pose 88 fitness = -5.80408

 pose 89 fitness = -5.79083 pose 90 fitness = -5.78938 pose 91 fitness = -5.78879 pose 92 fitness = -5.78769 pose 93 fitness = -5.78575 pose 94 fitness = -5.78542 pose 95 fitness = -5.77617 pose 96 fitness = -5.7721 pose 97 fitness = -5.76003 pose 98 fitness = -5.67534 pose 99 fitness = -5.65344 pose 100 fitness = -5.6055 pose 101 fitness = -5.5815

 pose 102 fitness = -5.35549 pose 103 fitness = -5.35502 pose 104 fitness = -5.35295 pose 105 fitness = -5.35244 pose 106 fitness = -5.34615 pose 107 fitness = -5.34387 pose 108 fitness = -5.34152 pose 109 fitness = -5.34111 pose 110 fitness = -5.34029 pose 111 fitness = -5.33923

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 pose 112 fitness = -5.33802 pose 113 fitness = -5.33776 pose 114 fitness = -5.33663 pose 115 fitness = -5.33473 pose 116 fitness = -5.33422 pose 117 fitness = -5.32796 pose 118 fitness = -5.32777 pose 119 fitness = -5.31969 pose 120 fitness = -5.31197 pose 121 fitness = -5.30831 pose 122 fitness = -5.30788 pose 123 fitness = -5.29896 pose 124 fitness = -5.28818 pose 125 fitness = -5.27765 pose 126 fitness = -5.27717 pose 127 fitness = -5.27384 pose 128 fitness = -5.27156 pose 129 fitness = -5.25898 pose 130 fitness = -5.25728 pose 131 fitness = -5.25566 pose 132 fitness = -5.25082 pose 133 fitness = -5.25057 pose 134 fitness = -5.23048 pose 135 fitness = -5.20956

 pose 136 fitness = -5.20369 pose 137 fitness = -5.20025 pose 138 fitness = -5.15311 pose 139 fitness = -5.15184 pose 140 fitness = -5.13065 pose 141 fitness = -5.12675 pose 142 fitness = -5.11488 pose 143 fitness = -5.04453 pose 144 fitness = -5.00314 pose 145 fitness = -4.97184 pose 146 fitness = -4.96832 pose 147 fitness = -4.96161 pose 148 fitness = -4.9581

 pose 149 fitness = -4.90453Refining candidate posesClustering the final poses : 38 final unique configurationsNumber of local searches that succeeded in locating new minima = 3Re-clustering the final poses : 38 final unique configurations

Best Ligand Pose : energy = -6.72077 kcal/molDocking run: elapsed time = 9 seconds