Hi Modellers, I ran into a problem with PDB file 1j9n, which contains HSE residues. Each HSE line starts with "HETATM". However, when I read them into MODELLER, MODELLER thinks HSEs are ATOMs. env = environ() env.io.hydrogen = False env.io.hetatm = True mdl = model(env) mdl.read(file = '1j9n.pdb') for chain in mdl.chains: for residue in chain.residues: if residue.name=='HSE': print residue.name, residue.hetatm ... <Residue 16:C (type HSE)> False ... Does anyone know what is happening here? Where can I find MODELLER's lists/libraries of HETATM/ATOM residue types? Thank you. Yingjie - Yingjie |