[AMBER] Further question on protonation state of histidine

From: Acoot Brett <acootbrett.yahoo.com>
Date: Fri, 6 Apr 2012 04:25:04 -0700 (PDT)

Dear All, 

For low resolution structure PDB, the protonation state of histidine is not clear. Then should we correct our PDB file manually so that leap can get the correct imput filesd? Or leap treat the protonation state of HIS automatically?

Even for high resolution structure of protein, the protonation state of HIS is usallly unclear or unspefified. Do we have some rules to correct the protonation state of the residues including HIS? Or there is a server for this purpose?


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Received on Fri Apr 06 2012 - 04:30:03 PDT
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