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. Author manuscript; available in PMC: 2013 Nov 13.
Published in final edited form as: J Chem Theory Comput. 2012 Oct 11;8(11):4413–4424. doi: 10.1021/ct300696c

Figure 7.

Figure 7

(a) NMR structure of BBA5 (PDB ID: 1T8J) and representative structure of the most stable cluster in the 300K simulation. (b) Overlay of randomly selected conformations from the most stable cluster (left), superimposed by residue 1-21 backbone, or from the entire simulations (right), superimposed by residue 12-19 backbone. (c) NOE pair distance upper and lower bounds from NMR experiments (vertical line)54 and the simulated NOE distances by the new PACE (empty diamond) for long-range pairs (i/i + n with i ≥ 5). The dashed line denotes 0.5 nm distance.

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