Soo iterative rosetta design is running but takes a while.
In the meanwhile, Iam about to analyze the data a little bid more. I made the energy scatter plots today, looks pretty promising.
Stuff I need to do to analyze the data:
investigate following structure pairs
1J2A-1CLH nomin high energy NMR 1MG4-1UF0 nomin X-ray higher energy 1UOH-1TR4 nomin high energy x-ray > cutoff 1C44-1QND nomin high energy x-ray 1GNU-1KOT nomin high energy x-ray 1IFB-1AEL nomin high energy NMR 1BED-2IJY high energy X-ray 1IFB-1AEL E2_1000 NMR energy > cutoff
1IFB-1AEL nomin nothing there 1J2A-1CLH nomin no NMR data
should investigate the rest to dobble check to. seems 1IFB-1AEL and 1J2A-1CLH are pretty bad structures.
Additionally, I should divide my stuff into 4 groups.
X-ray better before min NMR better before min
X-ray better after E2 100 NMR better after E2 100
perform for EACH structure pair! It's gonna help me to overlay subsets for every method, maybe I can identify subsets which have the same property for each method (would be awesome)
Check for differences and similarities: some ideas:
Fold Sequence lenght rotamericity quality scores Joint RMSD, RMSD, epsilon, fraction core atoms aromatics (and other known issues)
thats it :)