Scoring interface histidine


Is it possible to specify more than 10 Histidine protonation states for a molecule? The expert and guru interface only has 10 slots for it.



The automatic mode will consider all histidines


My docking run has an error saying that molprobity could not guess the protonation state of histidine 197. I used the expert interface to assign the protonation state of hi 197 and disabled the automatic mode. This resulted to another histidine without protonation state. The molecule involved has 23 histidines. Do you know of any way to solve this error?



Kind of a late answer… Make sure your histidine side-chains are present in your PDB file, otherwise indeed the software can not guess the protonation state.