Regularized proteins are not similar to their un-regularized counterparts, even when the set of torsional angles seems to be virtually the same.
prot_o = bmb.Protein(pdb='1ubq.pdb')
prot_r = bmb.Protein(pdb='1ubq.pdb', regularize=True)
o = prot_o.get_torsionals()[['phi', 'psi', 'omega']].values
r = prot_r.get_torsionals()[['phi', 'psi', 'omega']].values
o - r is a vector of zeros, but the rmsd between proteins is larger than 3.
Regularized proteins are not similar to their un-regularized counterparts, even when the set of torsional angles seems to be virtually the same.
o - ris a vector of zeros, but the rmsd between proteins is larger than 3.