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. Author manuscript; available in PMC: 2021 Jul 1.
Published in final edited form as: Biochim Biophys Acta Gen Subj. 2020 Feb 27;1864(7):129581. doi: 10.1016/j.bbagen.2020.129581

Table 2:

Simulation Details for Hairpin Secretions

Structure Source System Size Runs
WT hairpin PDB ID: 2LME [45] 134K atoms 274 ns, 275 ns, 296 ns
A354P hairpin Based on WThairpin, A354P 135K atoms 278 ns, 335 ns, 290 ns
Linker-stretched PDB ID: 3SLJ [9]. Linker and passenger domain stretched 179K atoms 493 ns, 378 ns, 237 ns
Linker-helix PDB ID: 3SLJ [9]. Only passenger domain stretched 177K atoms 369 ns, 297 ns, 241 ns