I am trying to do some minimizations of a phosphorylated protein in a histidine (modification at the NE2) through a patch. To model phospho-histidine at the NE2, I need to delete the HE2 proton and protonate the ND1.
I've modified the his_methylated.txt patch (which I'm attaching) but it seems that whenever I try to delete the NE2 proton the minimization crashes:
[ERROR] EXCN_utility_exit has been thrown from: src/core/chemical/Patch.cc line: 333
ERROR: Failed to apply a PatchOperation to HIS_D
The system works fine if I keep the HE2 proton, but it is clearly not correct! I suspect that rosetta cannot handle the HIS_E tautomer by default...is that right? how can I fix this. The residue in the protein is named as HIS, should I change it?
thanks in advance!