Fig. 2.

Representative structures for a ai5γ_NMR, b ai5γ_DAR, c ai5γ_mDAR, d PL_NMR, e PL_DAR, and f PL_mDAR. The “NMR” code denotes the original ensemble from earlier refinement (ai5γ_NMR is PDB: 1R2P, PL_NMR is PDB: 2F88). “DAR” refers to the representative structure from the dominant ensemble sampled during the five independent explicit water MD simulations with distance, torsion angle, and residual dipolar coupling restraints enforced. “mDAR” is identical to “DAR” except with small modifications to the restraint list or the equilibration protocol as discussed in the main text. See Table 1 for details