Incorrect mass for MSE residue

[Joseph Lane]

The mass of MSE is incorrect. It is listed as 131.196 amu but should be more like 178.09 amu. I think the error has been caused by calculating the mass of MSE using S instead of Se.

[Lars Skjærven]

thanks for reporting this. I'll look into it and file a bugfix.

[Lars Skjærven]

fixed with commit cb5c1e8

> aa.table["MSE", ]
    aa3 aa1    mass       formula             name
MSE MSE   M 178.091 C5 H9 N O1 SE selenomethionine

> pdb = read.pdb("1A62")
> head(aa2mass(pdb, addter=F), n=1)
[1] 178.091