For the masochists out there, the full molecule, residue and spin data structure can be manually constructed. For example:
# Manually create the molecule, residue, and spin containers. molecule.create(mol_name='Ap4Aase', mol_type='protein') residue.create(res_num=1, res_name='GLY') residue.create(res_num=3, res_name='LEU') residue.create(res_num=96, res_name='TRP') spin.create(res_num=1, spin_name='N') spin.create(res_num=3, spin_name='N') spin.create(res_num=96, spin_name='N') spin.create(res_num=96, spin_name='NE1')
These user functions can be repeated until the full sequence has been constructed.