Fragmenstein results table
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Description
Documentation is present:
NB. Unlike (most) other Michelanglo pages, this uses data reposited in GitHub and contains wacky code. This page is not mean to be for general educational purposes, for that see michelanglo.sgc.ox.ac.uk/r/coronavirus.
Residues of interest: cysteine-145 and histidine-41
Clicking on a row of the following table will load the hits (solid licorice in greyscale) and the blended followup (transparent coral hyperball) and the energy minimised (transparent teal hyperball).
%Rank
is ranked by percentage (0.1% is in the top 0.1% of goodness). If the value isError
or the CID is missing it does not mean it is bad.ddG
: Difference in Gibbs Free energy relative to unbound molecule in kcal/mol (ref2015 scorefxn; negative=Good)Combined RMSD
from the atoms of the fragments that contributed to the position of the followup