Hi everyone,

I want to read in hydrogens, heteroatoms and water molecules into my modeller-modeled protein structure. In the manual it says:

to read in the heteroatoms, put

env.io.hetatm=true and to use '.' characters in the alignment sequences.

to read in the waters, put

env.io.water=true and to use 'w' characters in the alignment sequences.

Usually in a pdb file the 'ligand' heteroatoms are given as HETATM 843 FE1 SF4 A 107 14.698 20.785 10.230 1.00 13.78 FE

and waters are given as HETATM 858 O HOH A 109 23.833 10.228 18.799 1.00 17.80 O

so both of them use 'HETATM' . So my question is if we have asked the modeller to read ALL HETATM records by setting env.io.hetatm=true, do we have to specifically

say again, to add waters by env.io.water=true. Can't we just read all the heteroatom records (including waters) and use '.' for both normal heteroatoms and waters?

Thank you

Sajeewa Dewage