Amino acid residue atom names

Hi, for the suggestion box:

(1) When I save a built peptide as PDB, the atoms don’t have the expected names i.e. CA, CB, HG12, ND2 …
It is vital that they do. Quantum chemistry packages haven’t previously been interested in these, but will soon do so. Quantum Chemistry on GPU (TeraChem) will take PDBs directly as input, and residue atom names will not be lost.
(2) When building peptides, there are a number of things it would be nice to have:
be able to specify Acetyl and NMe caps;
be able to specify 3-10 and pi helix in addition to the existing conformation types (though can in effect already do so by specifying suitable default phi and psi).

(1) When I save a built peptide as PDB, the atoms don’t have the expected names i.e. CA, CB, HG12, ND2 …

Sorry, that’s a new bug, caused by one of my bug fixes. I’ll work something out there…

(2) When building peptides, there are a number of things it would be nice to have:
be able to specify Acetyl and NMe caps

Yes, point taken. They’re a little harder to do than the current caps, but I’ll work on that for 1.2.

be able to specify 3-10 and pi helix in addition to the existing conformation types (though can in effect already do so by specifying suitable default phi and psi).

Since I’m not a biochemist, could you give me typical phi/psi values for 3-10 and pi helices?

Thanks!
-Geoff