On 9/1/11 8:12 PM, Yingjie Lin wrote:
I ran into a problem with PDB file 1j9n, which contains HSE residues.
I should also note that Modeller names HSE and HSP using CHARMM convention, not PDB, in which these are used to refer to different protonation states of histidine. Since PDB since remediation now uses HSE and HSP for certain ligands (not histidine) this will give the odd results you're seeing when you encounter HSE/HSP residues. It should be sufficient to edit modlib/restyp.lib and remove the two lines for HSE and HSP to make the problem go away. I will do this for the next Modeller release.
Ben Webb, Modeller Caretaker -- modeller-care@salilab.org http://www.salilab.org/modeller/ Modeller mail list: http://salilab.org/mailman/listinfo/modeller_usage