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

On 9/1/11 8:12 PM, Yingjie Lin wrote:

I ran into a problem with PDB file 1j9n, which contains HSE residues.
Each HSE line starts with "HETATM". However, when I read them into
MODELLER,
MODELLER thinks HSEs are ATOMs.

Modeller does not read the ATOM/HETATM information from PDB - it only 
uses it to decide which residues to read in (those marked as HETATM are 
only read in if you set env.io.hetatm=True).

Where can I find MODELLER's lists/libraries of HETATM/ATOM residue types?

See modlib/restyp.lib. The first column in this file tells you whether 
Modeller treats a given residue type as ATOM or HETATM.

	Ben Webb, Modeller Caretaker
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