Protrein Block assignation — pbxplore.assignment

pbxplore.assignment.assign(dihedrals, pb_ref={'n': [-35.34, -65.03, -38.12, -66.34, -29.51, -89.1, -2.91, 77.9], 'a': [41.14, 75.53, 13.92, -99.8, 131.88, -96.27, 122.08, -99.68], 'h': [119.14, -102.58, 130.83, -67.91, 121.55, 76.25, -2.95, -90.88], 'k': [117.16, -95.41, 140.4, -59.35, -29.23, -72.39, -25.08, -76.16], 'g': [0.4, -81.83, 4.91, -100.59, 85.5, -71.65, 130.78, 84.98], 'o': [-45.29, -67.44, -27.72, -87.27, 5.13, 77.49, 30.71, -93.23], 'c': [-11.61, -105.66, 94.81, -106.09, 133.56, -106.93, 135.97, -100.63], 'e': [133.25, -112.37, 137.64, -108.13, 133.0, -87.3, 120.54, 77.4], 'm': [-39.62, -64.73, -39.52, -65.54, -38.88, -66.89, -37.76, -70.19], 'f': [116.4, -105.53, 129.32, -96.68, 140.72, -74.19, -26.65, -94.51], 'i': [130.68, -56.92, 119.26, 77.85, 10.42, -99.43, 141.4, -98.01], 'd': [141.98, -112.79, 132.2, -114.79, 140.11, -111.05, 139.54, -103.16], 'b': [108.24, -90.12, 119.54, -92.21, -18.06, -128.93, 147.04, -99.9], 'p': [-27.09, -86.14, 0.3, 59.85, 21.51, -96.3, 132.67, -92.91], 'j': [114.32, -121.47, 118.14, 82.88, -150.05, -83.81, 23.35, -85.82], 'l': [139.2, -55.96, -32.7, -68.51, -26.09, -74.44, -22.6, -71.74]})

Assign Protein Blocks.

Dihedral angles are provided as a dictionnary with one item per residue. The key is the residue number, and the value is a dictionnary with phi and psi as keys, and the dihedral angles as values.

The protein block definitions are provided as a dictionnary. Each key is a block name, the values are lists of dihedral angles.

Parameters:

• dihedrals (dict) – Phi and psi dihedral angles for each residue.
• pb_ref (dict) – The definition of the protein blocks.