Hi I'm running csRosettaCM with POMONA alignments and I would like to include NOE constraints in my models. Some of my constraints are on the side chains, therefore I cannot implement them in centroid mode, and would like to implement them in the full atom mode. However, it seemed like csRosetta has ignored my cst_fa_file and did not take in the constraints on the side chain. Any suggestion on how to fix this? And if it is possible to run csRosetta in full atom mode directly?
I have the following in my flags file:
I have the following constraints in my noe_fa.cst file:
#AtomPair: Atom1_Name Atom1_ResNum Atom2_Name Atom2_ResNum Func_Type Func_Def
AtomPair HE1 21 HA2 16 BOUNDED 1.50 4.00 0.30
Thanks in advance for any advice / suggestions.