On Fri, Mar 08, 2019, Vikram Dalal wrote:
>Still, I am getting this error in tleap:-
>
>FATAL: Atom .R<DT 110>.A<H3T 33> does not have a type.
>FATAL: Atom .R<DA 111>.A<H5T 33> does not have a type.
>FATAL: Atom .R<NGLU 126>.A<HN 18> does not have a type.
>FATAL: Atom .R<ARG 127>.A<HN 25> does not have a type.
>FATAL: Atom .R<CYS 128>.A<HN 12> does not have a type.
Your PDB file does not correpond to the PDB standard in terms of atom
names. The simplest thing to do is get rid of all of the hydrogens, and
let tleap build them back in with the proper names.
Or you can try to edit your input pdb file. "HN" in protein residues
has been called "H" for a very long time. I *think* what your file is
calling "H5T" is really "HO5'", and "H3T" is likely "HO3'".
...good luck....dac
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Received on Fri Mar 08 2019 - 11:30:03 PST
