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. Author manuscript; available in PMC: 2008 Dec 30.
Published in final edited form as: J Chem Theory Comput. 2008 May;4(5):835–846. doi: 10.1021/ct700334a

Figure 4.

Figure 4

Distribution of sidechain configurations for Tyr97 and Trp100 of 1dba. Brown configurations are from the native structure, and cyan configurations are from the holo structure. Grey sidechains are distinct configurations from a sidechain trajectory at the given conditions. (a) Tyr97 at 300 K, protocol A. (b) Tyr97 at 600 K, protocol A. (c) Tyr97 at 900 K, protocol A. (d) Tyr97 at 300 K, protocol B. (e) Tyr97 at 600 K, protocol B. (f) Tyr97 at 900 K, protocol B. (g) Trp100 at 300 K, protocol A. (h) Trp100 at 600 K, protocol A. (i) Trp100 at 900 K, protocol A. (j) Trp100 at 300 K, protocol B. (k) Trp100 at 600 K, protocol B. (l) Trp100 at 900 K, protocol B.