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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

rosetta design

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.

subset division

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:

Sequence lenght
quality scores
Joint RMSD, RMSD, epsilon, fraction core atoms
aromatics (and other known issues)

thats it :)