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InterfaceAnalyzerMover

This mover is directly served by the InterfaceAnalyzer application. See that page for references.

Calculate binding energies, buried interface surface areas, packing statistics, and other useful interface metrics for the evaluation of protein interfaces.

Autogenerated Tag Syntax Documentation:

Authors: Steven Lewis, Bryan Der, Ben Stranges, Jared Adolf-Bryfogle This mover reports scores and statistics useful for judging the quality of protein-protein interfaces

<InterfaceAnalyzerMover name="(&string;)" scorefxn="(&string;)"
        pack_separated="(false &bool;)" pack_input="(false &bool;)"
        resfile="(false &bool;)" packstat="(false &bool;)"
        interface_sc="(false &bool;)" tracer="(false &bool;)"
        use_jobname="(false &bool;)" fixedchains="(&string;)"
        interface="(&string;)" ligandchain="(&string;)"
        jump="(&non_negative_integer;)" scorefile_reporting_prefix="(&string;)"
        delta_metrics="(&string;)" />
  • scorefxn: Name of score function to use
  • pack_separated: repack chains after separation (better evaluation of unbound state)
  • pack_input: repack the input before calculating bound state values
  • resfile: use a resfile for packing operations note BOOLEAN
  • packstat: run packstat on bound state
  • interface_sc: run interface_sc on bound state
  • tracer: report output to a Tracer
  • use_jobname: when reporting output (especially to tracer), label with the job name (like 1UBQ_0001)
  • fixedchains: comma separated list of PDB chains on one side of the interface, most useful when you have multiple chains on each side. Notice that 'jump', 'interface', 'fixedchains', and 'ligandchain' are all mutually exclusive.
  • interface: docking-style interface definitions, like HL_AB for chains HL vs AB for the interface. Notice that 'jump', 'interface', 'fixedchains', and 'ligandchain' are all mutually exclusive.
  • ligandchain: Move ONLY this PDB chain. Notice that 'jump', 'interface', 'fixedchains', and 'ligandchain' are all mutually exclusive.
  • jump: Residues upstream/downstream of this Jump are on opposite sides of the interface; this Jump moves in the separation step. Notice that 'jump', 'interface', 'fixedchains', and 'ligandchain' are all mutually exclusive.
  • scorefile_reporting_prefix: Prefix to add to column names for the values that are put in the Pose for eventual output into a score file. An extra underscore is added between the value specified here and the standard column names if this option is used.
  • delta_metrics: A comma separated list of RealMetrics to calculate the difference between complexed and single state for.

See Also