Let's assume that one has run FunFolDes and obtained 25 candidate decoys that deserve further attention. To proper proceed with the optimisation of those designs one can either choose to treat them as normal decoys and move forward or one might want to keep the conditions and restrictions of FunFolDes. This would mean fixing the residue type of the
HOTSPOTS as well as the correlative position between the different segments of a motif.
In order to do that, there are two main content that we need to reload into the follow up rosettascript:
FOLDTREEloaded from the silent file is already the functional one, but in multi-segment motifs, NubInitioLoopClosureMover should have taken care of closing the breaks of the structure and setting up the correct
FOLDTREEfor a fully closed structure. Thus, the original
WORKING_FOLDTREEneeds to be reloaded in order to make sure that the different segments of the motif are kept in place.
To reload the LABELS into the pose, one simply needs to use LabelPoseFromResidueSelectorMover with the special attribute
<LabelPoseFromResidueSelectorMover name="relabel" from_remark="1" />
To reload the WORKING_FOLDTREE, one will use the AtomTreeMover such as:
<AtomTree name="retree" update_residue_variants="1" from_remark="WORKING_FOLDTREE" />
Just adding these two movers at the beginning of your
PROTOCOLS should be enough to reload all the necessary data to keep the required conditions of a classic FunFolDes run.