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Score vs. RMSD plots for unconstrained de novo modeling the CDR H3 loop of Ab10 (A) shows that near-native conformations of CDR H3 are rarely sampled. Utilizing next-generation KIC (B) results in more near-native conformations sampled, but lowest scoring models are still far from the native structure. Including a constraint to prefer the C-terminal kink of the H3 loop (C) greatly improves the result.
