Re: [modeller_usage] MODELLER thinks HSEs are ATOM instead of HETATM

[Modeller Caretaker <modeller-care@ucsf.edu>]

On 9/1/11 8:12 PM, Yingjie Lin wrote:
> I ran into a problem with PDB file 1j9n, which contains HSE residues.

I should also note that Modeller names HSE and HSP using CHARMM 
convention, not PDB, in which these are used to refer to different 
protonation states of histidine. Since PDB since remediation now uses 
HSE and HSP for certain ligands (not histidine) this will give the odd 
results you're seeing when you encounter HSE/HSP residues. It should be 
sufficient to edit modlib/restyp.lib and remove the two lines for HSE 
and HSP to make the problem go away. I will do this for the next 
Modeller release.

	Ben Webb, Modeller Caretaker
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