Re: [AMBER-Developers] ACE atom name

From: David A Case <>
Date: Mon, 15 Nov 2021 21:17:04 -0500

On Mon, Nov 15, 2021, Kellon Belfon wrote:
>I noticed that there was a change to the Atom name in the capping group ACE
>a couple years back. The changes were HH31, HH32, HH33 to H1, H2, H3.
>These new atom names do not appear to be in line with standard PDB atom
>names for ACE. Is there a reason for this change? And does anyone oppose to
>or feel strongly against changing it back?

I made the changes described above, but to me they appear to be the correct
changes. I just downloaded the latest components.cif file from here:

and hydrogen names are indeed H1,H2,H3. Why do you think that these "are
not in line with standard PDB atom names for ACE"? The components.cif file
should be the authoritative source.


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Received on Mon Nov 15 2021 - 18:30:02 PST
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