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. 2016 May 24;110(10):2195–2206. doi: 10.1016/j.bpj.2016.04.030

Figure 5.

Figure 5

Comparison of the orientational space of spin-labeled anaOmp85-POTRA domains obtained by REMD simulations by PELDOR distance constraints. The density maps (10 contour levels) indicate the relative population of the orientational space between adjacent POTRA domains. (A) Cartoon representation of the POTRA domains, indicating the twist and swing angles describing the relative orientation of the domains. (B–D) Comparisons of anaP2 and anaP3 (B), anaP1 and anaP3 (C), and anaP1 and anaP2 (D) based on REMD simulations. In all plots, the asterisk indicates the conformation of the respective domains in the crystal structure. The refined structures obtained by rigid-body refinement (black dots) and Rosetta (cyan dots) are indicated.