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Andrew Gulick wrote: > that the PDB file can be re-ordered? I realize I could use a sort command > in UNIX however that would be complicated by the presence of multiple chains > and splitting up the PDB by chain could be as tedious as manually editting. > Any other easy work-around suggestions from anyone? > sort -k5,5 -k6,6n -k3,3 temp.pdb > temp1.pdb This should sorts alphabetically by chain letter, then within each chain numerically by residue number, then within each residue alphabetically by atom name. If you don't want the last, leave out -k3,3 Could be useful to do it on the fly inside coot, however! Ed