On Tue, Jun 18, 2019, Mustafa Alhaji Isa wrote:
>
>Loading PDB file: ./tslp.pdb
> (starting new molecule for chain C)
> (starting new molecule for chain N)
>-- residue 528: duplicate [ C] atoms (total 20)
>-- residue 528: duplicate [ H] atoms (total 2)
>-- residue 528: duplicate [ O] atoms (total 8)
>
> Warning: Atom names in each residue should be unique.
> (Same-name atoms are handled by using the first
...
> Added missing heavy atom: .R<UNK1 528>.A<C 1>
> Added missing heavy atom: .R<UNK1 528>.A<C 2>
etc.
Your pdb file has a residue named "UNK" at position 528 that tleap cannot
handle. As the messages indicate, atom names within a residue must be unique.
Further, since "UNK" is not a standard amino acid, you will have to create a
unit for it, probably by using the antechamber program.
....good luck....dac
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Received on Mon Jun 24 2019 - 19:30:02 PDT
