. Author manuscript; available in PMC: 2012 May 10.

Published in final edited form as: J Chem Theory Comput. 2011 May 10;7(5):1564–1574. doi: 10.1021/ct1006696

Table 1.

Root-mean-squared fluctuation (RMSF) (Å) of heavy atoms of both floppy and rigid loops in the equilibrium ensemble simulated by POSH MC method with initial structure of the first model of NMR structures. For comparison, the RMSF over all NMR models for each protein are also computed at both 600 K and 300 K.

Heavy atom RMSF	1H2O			1Q9P			1XWE
	NMR	POSH		NMR	POSH		NMR	POSH
	NMR	600 K	300 K	NMR	600 K	300 K	NMR	600 K	300 K
Flexible loop	2.75	1.64	0.75	3.51	1.27	1.06	4.83	2.50	1.10
Rigid loop	0.49	0.40	0.15	1.25	0.38	0.18	1.03	0.50	0.31