diff --git a/src/geometry/backbone.py b/src/geometry/backbone.py index bacfa18..33725a0 100644 --- a/src/geometry/backbone.py +++ b/src/geometry/backbone.py @@ -1,23 +1,25 @@ - -# Ideal geometry. Angstroms for lengths, degrees for angles. +import numpy as np +# Ideal geometry. Angstroms for lengths, degrees for angles. Engh & Huber parameters GEO = { - 'N_CA_len': 1.46, - 'CA_C_len': 1.51, - 'C_N_len': 1.33, - 'N_H_len': 1.01, + 'N_CA_length': 1.46, + 'CA_C_length': 1.51, + 'C_N_length': 1.33, + 'N_H_length': 1.01, + 'C_O_length': 1.23, 'N_CA_C_angle': 111.0, 'CA_C_N_angle': 116.0, 'C_N_CA_angle': 122.0, 'C_N_H_angle': 119.0, + 'CA_C_O_angle': 121.0, } # First residue backbone hardcoded. From 6G4A MET1 ORI = { - 'N': [ -17.396, -12.153, -13.987 ], - 'CA': [ -16.295, -12.486, -13.259 ], - 'C': [ -16.534, -10.993, -13.428 ], - 'O': [ -16.891, -10.572, -14.520 ], + 'N': np.array([ -17.396, -12.153, -13.987 ]), + 'CA': np.array([ -16.295, -12.486, -13.259 ]), + 'C': np.array([ -16.534, -10.993, -13.428 ]), + 'O': np.array([ -16.891, -10.572, -14.520 ]), } if __name__ == "__main__":