questions about the use of HIS residue

From: xiaojing gong (
Date: Sun Apr 02 2006 - 08:05:53 CDT

Dear all,
          First, thank those who help me generously.
          When I read something about the topology file, I have two questions:
  1) There is three types of His residue in topology file: HSE, HSD,HSP.
  for example,
  RESI HSE 0.00 ! neutral His, proton on NE2,
  if this means that the total charge of HSE is zero, even the proton is on NE2?
  2) I am confused in which condition we should use HSE, or HSD or HSP? that is to say, corresponding to different real physiological condition, which type of His residue shall I choose?
  Xiaojing Gong


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