- tpo.tpl file is created for TPO, PHOSPHOTHREONINE - Rodney 02/28/2007
- Threonine can become phosphorylated through the action of a threonine kinase. In its phosphorylated form, it can be referred to as phosphothreonine.
- TPOBK: neutral backbone.
- TPO01: neutral sidechain.
- TPO-1: side chain with anionic state: -1 charge on phosphoryl group.
- TPO-2: side chain with anionic state: -2 charge on phosphoryl group.
- Charge on the phosphate group is taken from GROMACS (GROMOS87):<http://www.gromacs.org/contributed_by_users/task,cat_view/gid,37/limit,5/limitstart,0/order,name/dir,ASC/) Energetics of Nucleophile Activation in a Protein Tyrosine Phosphatase; Hansson, Nordlund, and Åqvist; Journal of Molecular Biology, 265, 118-27, 1997.