Table S1.

Quality assessment of the generated models

Models/Structure	GA341 score*	Ramachandran plot statistics,† % residues in most favored regions	Ramachandran plot statistics,† % residues in allowed regions	Main-chain parameters,† overall G-factor	Cα rmsd between two chains
pH 5, H+-bound	0.84	73.1%	94.0%	−0.1	0.7
Refined X-ray, +TPP	0.99	72.0%	95.6%	−0.2	4.7
X-ray					4.1

^*A model is predicted to be reliable when the GA341 score is higher than a prespecified cutoff (0.7). A reliable model has a probability of the correct fold that is larger than 95% (26).

^†The stereochemical quality of the generated models was evaluated using PROCHECK (30). G-factor values below –0.5 are considered unusual.