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Input Typed Protein Molecule
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|
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Input Site Sphere
|
-17.0041, 6.71975, -15.0922, 9.73833
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Selected Residues
|
A:LEU408 A:ALA428 A:LYS430 A:MET449 A:THR474 A:GLU475 A:MET477 A:SER538 A:ASP539 A:PHE540
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Generate Protein Conformations
|
True
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Maximum Number
|
100
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Maximum Number Save All
|
False
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Selected Residues
|
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Stop Protocol
|
False
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Minimum Angle
|
38
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Maximum Number of Residues
|
8
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Energy Range
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|
Input File
|
|
|
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Generate Ligand Conformations
|
True
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|
Conformation Method
|
FAST
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Maximum Conformations
|
255
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Discard Existing Conformations
|
True
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Energy Threshold
|
20.0
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|
|
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Number of Hotspots
|
100
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Max Hits to Save
|
3
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Tolerance
|
0.25
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Preferences
|
User Specified
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Max Number of Hits
|
100
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Final Score Cutoff
|
0.5
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Minimum LibDockScore
|
|
Max BFGS Steps
|
0
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Max Conformation Hits
|
30
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Max Start Conformations
|
1000
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Steric Fraction
|
0.10
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Final Cluster Radius
|
0.5
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Apolar SASA Cutoff
|
15.0
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Polar SASA Cutoff
|
5.0
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Surface Grid Steps
|
18
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RMSD Filter
|
2.0
|
|
|
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Simulated Annealing
|
True
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Heating Steps
|
2000
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Heating Target Temperature
|
700
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Cooling Steps
|
5000
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Cooling Target Temperature
|
300
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Advanced
|
|
Use Full Potential
|
False
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Grid Extension
|
8.0
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Random Number Seed
|
102579 102579 102579 102579
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Orientation vdW Energy Threshold
|
300
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Sample Chi2
|
True
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|
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Server
|
localhost
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Server Processes
|
6
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|
Information