Torsion calculation for PDBs with duplicated resno

I tried to calculate phi, psi angles based on torsion.pdb function.

There are some PDBs that have duplicated resno. Example: PDB: 1ACX, resno: 63

test <- get.pdb("1ACX")
pdb <- read.pdb("./1ACX.pdb")
tor <- torsion.pdb(pdb)

View(tor$tbl)

Please use "insert" column to distinguish between them (63 and 63A). Otherwise, those 2 cases are merged into one and the phi/psi angles are different than for example from DSSP (see attachment).

My suggestion: Change

res.data  <- colpaste(pdb$atom,c("resno","chain"))

to

res.data  <- colpaste(pdb$atom,c("resno","chain", "insert", "resid"))

It would also be nice if you add in the output "tbl" data frame a column "res.list" (so it would be easier to identify residues to which the angles were calculated).

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