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. Author manuscript; available in PMC: 2018 Jun 6.
Published in final edited form as: J Phys Chem B. 2017 Feb 8;121(7):1485–1498. doi: 10.1021/acs.jpcb.6b11022

Table 1a.

RMSF Resultsa of the Complexes of RBD and Rac1/Rnd1 GTPases

simulation L1 (Å) L3 (Å) L4 (Å) SW1 (Å) β2–3 turn (Å) SW2 (Å)
RBD-B1:Rnd1 sequence 16–26 69–73 77–95 38–54 56–59 71–86
HSD 2.3 ± 0.6 1.0 ± 0.1 1.8 ± 1.0 1.2 ± 0.5 2.2 ± 0.5 1.0 ± 0.2
HSP 4.8 ± 1.7 1.6 ± 0.1 2.9 ± 1.2 0.9 ± 0.3 2.2 ± 0.4 1.1 ± 0.1
RBD-B1:Rac1 sequence 16–26 69–73 77–95 28–44 46–49 61–76
HSD 2.6 ± 0.8 2.0 ± 0.3 2.5 ± 1.4 2.0 ± 0.8 2.3 ± 0.2 1.8 ± 0.6
HSP 3.7 ± 1.3 2.0 ± 0.4 2.8 ± 1.3 1.2 ± 0.4 1.7 ± 0.17 1.1 ± 0.5
RBD-A1:Rac1 sequence 16–23 66–70 74–92 28–44 46–49 61–76
HSD 1.9 ± 0.5 1.7 ± 0.3 3.3 ± 1.6 1.4 ± 0.4 1.9 ± 0.2 0.7 ± 0.1
HSP 2.3 ± 0.7 1.5 ± 0.3 1.7 ± 0.7 1.3 ± 0.4 2.1 ± 0.2 1.1 ± 0.3
RBD-A2:Rnd1 sequence 23–30 73–77 81–89 38–54 56–59 71–86
HSD 1.5 ± 0.4 1.2 ± 0.3 1.9 ± 0.6 0.9 ± 0.3 1.9 ± 0.1 0.9 ± 0.5
HSP 1.5 ± 0.3 1.58 ± 0.4 1.1 ± 0.4 0.9 ± 0.3 1.7 ± 0.1 0.8 ± 0.2
a

Average of residue ranges from RMSF plots/data with standard deviation.