Hi, I generated a multimeric protein structure from a model built in PyMOL (painfully, so I don't want to have to do it again!), and generated a .psf file with the subunits each generated with the segment subroutine:
segment name=" A" chain @toppar:toph19.pep coordinates @tet1.pdb end end coor @tet1.pdb end and each subunit specified with the segment names " A", " B" etc. The PDB file I generated has lines in it like: ATOM 1 N MET 2 20.811 62.100 33.497 1.00 0.00 A with the label at the end being the chain specifier, and these are all appropriate throughout the PDB file. The PSF file shows the following for the same entry: 1 A 2 MET N NH3 -0.100000 14.0070 0 Again, each atom appears to have the appropriate label (A or B or whatever) immediately preceding the residue number in the psf file. However, when I try to assign NOEs to atoms in the structure using the form shown in eginput mef_dna, (as) assign ( segid A and resid 48 and name hn ) (segid A and resid 49 and name hn ) 3.0 0.5 0.5 no atoms are picked and i get an error message: %NOE-ERR PROBLEM AT 1 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 5322 SELRPN: 0 atoms have been selected out of 5322 Clearly, my selection statement isn't working, but I have tried every variation I can think of of how segid might be constructed, I still get the error. Anybody have any insights? Thanks, Tom Pochapsky
