Binding energy contribution broken down by residue

[Anonymous]

Hi all,

I am successfully using InterfaceAnalyzer to get a binding score between a protein and a peptide.
InterfaceAnalyzer is great in that it breaks down the score into different parameters.
However, I am looking to break down the score contribution into the contribution by each residue.

For instance, I’d like to know the hydrogen bond contribution of residue 6 (this is made up, but illustrates the point).
Or perhaps I’d like to know the vdw for residue 10. Etc.

Is there any way to do this using InterfaceAnalyzer? Or perhaps another application? Could I simply use the score_jd2 app?

Any pointers in the right direction would be greatly appreciated.

Thanks!
Brett

[Anonymous]

The ddG mover in RosettaScripts (https://www.rosettacommons.org/manuals/archive/rosetta3.4_user_guide/Movers_%28RosettaScripts%29#ddG) is able to print per-residue components of the ddG. Simply set per_residue_ddg=1, and the breakdown should be printed to the tracer (standard output).

[Author]

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