Questions about alanine scanning in Rosetta

[Anonymous]

Hi,

I am using AlaScan.xml to do alanine scanning for my antibody antigen complex, but when I run the script, there was error said “protocols.rosetta_scripts.ParsedProtocol: Mover Docking reports failure!”

 

Following is my script:

<ROSETTASCRIPTS>

       <SCOREFXNS>

              <ScoreFunction name=”interface” weights=”interface”/>

       </SCOREFXNS>

       <FILTERS>

              <AlaScan name=”scan” partner1=”1″ partner2=”1″ scorefxn=”interface” interface_distance_cutoff=”10.0″ repeats=”5″/>

              <Ddg name=”ddg” confidence=”0″/>

              <Sasa name=”sasa” confidence=”0″/>

       </FILTERS>

       <MOVERS>

              <Docking name=”dock” fullatom=”1″ local_refine=”1″ score_high=”soft_rep”/>

       </MOVERS>

       <APPLY_TO_POSE>

       </APPLY_TO_POSE>

       <PROTOCOLS>

              <Add mover_name=”dock” filter_name=”scan”/>

              <Add filter_name=”ddg”/>

              <Add filter_name=”sasa”/>

       </PROTOCOLS>

                <OUTPUT scorefxn=”interface”/>

</ROSETTASCRIPTS>

 

The error:

protocols.docking.DockingProtocol.metrics: unbound energy: -441.166

protocols.docking.DockingProtocol.metrics: bound energy: -489.671

protocols.docking.DockingProtocol.metrics: interaction energy: -48.5055

protocols.docking.DockingProtocol.metrics: rb_jump: 1

protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER scan=======================

protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER scan=======================

protocols.rosetta_scripts.ParsedProtocol: Mover Docking reports failure!

protocols.jd2.JobDistributor: [ WARNING ] LTJv206H_0001_0001 reported failure 1 times and will no longer retry (permanent failure)

protocols.jd2.JobDistributor: no more batches to process…

protocols.jd2.JobDistributor: 1 jobs considered, 1 jobs attempted in 24 seconds

 

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[ ERROR ]: Error(s) were encountered when running jobs.

1 jobs failed;

Check the output further up for additional error messages.

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Can someone help me correct the script?

Thanks in advance.

[Author]

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