An isomer of leucine, essential branched-chain aliphatic amino acid found in many proteins.
ILEThis list contains the following components:
phimain chain torsion angle for atoms C,N,CA,C.
psimain chain torsion angle for atoms N,CA,C,N.
chi1side chain torsion angle for atoms N,CA,CB,*G.
chi2side chain torsion angle for atoms CA,CB,*G,*D.
ILE data is generated with collection of different pdb files. To select adequate protein data, we use PISCES server. (the method is introduced in articles of references.) To select high-quality protein data, we use several benchmarks: resolution : 1.6A(angstrom) or better, R-factor : 0.22 or better, Sequence percentage identity: <= 25 Then, we select ILE only angular data for each protein data. To see the detail code, visit https://github.com/sungkyujung/ClusTorus
Data description is from https://www.rcsb.org/ligand/ILE.
The data extracting method is from Harder, T., Boomsma, W., Paluszewski, M., Frellsen, J., Johansson, K. E., & Hamelryck, T. (2010). Beyond rotamers: a generative, probabilistic model of side chains in proteins. BMC bioinformatics, 11(1), 1-13.
Mardia, K. V., Kent, J. T., Zhang, Z., Taylor, C. C., & Hamelryck, T. (2012). Mixtures of concentrated multivariate sine distributions with applications to bioinformatics. Journal of Applied Statistics, 39(11), 2475-2492.
Description of the angluar information is from the 'value'
part of torsion.pdb in the package bio3d.