sse annotation not outputting with plot.dccm graph's margin
Hi, with the following code the DCC graph is generating, however, the sse margin is not being appended to the graph (neither the “ch” chain margin), with the following error in the log file: “In pdb2sse(pdb2, verbose = TRUE) : No helix and sheet defined in input ‘sse' PDB object: try using dssp()“. I’m having trouble with the dssp() function at the moment. Nevertheless, as per your tutorial pages <http://thegrantlab.org/bio3d_v2/html/pdb2sse.html, http://thegrantlab.org/bio3d/reference/plot.dccm.html> I should not be requiring the dssp() command for the sse margin annotation. Please can you have a look at my commands below (comments hashed for clarification of the different pdb files) and help me with the sse margin annotation?
mypdbfile <-"pdb1.pdb" ##pdb file of dimeric protein, Calpha atoms only
mypdbfile2 <-"pd2.pdb" ##pdb file of dimeric protein, full-length with all atoms
mydcdfile <- Sys.glob("*dcd1.dcd") ##dcd file of dimeric protein, Calpha atoms only
dcd <- read.dcd(mydcdfile)
pdb <- read.pdb(mypdbfile)
pdb2 <- read.pdb(mypdbfile2)
sse <- pdb2sse(pdb2, verbose = TRUE) ##note: sse for pdb2 (full-length protein), not pdb
ca.inds <- atom.select(pdb, elety="CA")
xyz <- fit.xyz(fixed=pdb$xyz, mobile=dcd, fixed.inds=ca.inds$xyz, mobile.inds=ca.inds$xyz)
cij <- dccm(xyz[, ca.inds$xyz])
ch <- ifelse(pdb$atom[pdb$calpha,"chain"]=="A", 1,2)
plot.dccm(cij, resno=pdb, sse=sse, margin.segments=ch, contour=FALSE, col.regions=bwr.colors(200), at=seq(-1,1,by=0.01) )
Comments (2)
-
-
@Mirfath Mesbahuddin if you write sse=pdb with sse defined at the top of the file it will work.
- Log in to comment
pdb2see
works when your PDB file has the SSE annotation (e.g., from the original PDB database). If you have processed it (by some simulation software), most likely the annotation is gone. One solution is to find the original PDB and use it for the annotation.
If you want, you can prepare some example data for us to reproduce the error. That will be easier to find the reason.