Table 3. Rotation of the CTD with respect to the TMD: MD end states versus crystal structure
MD runAngle (°)
1µs_run1−3.89
1µs_run2−3.90
1µs_run3−0.09
1µs_run4−4.31
1µs_run5−4.46
1µs_run6−2.88
1µs_run7−4.46
1µs_run8a−2.21
1µs_run9a−4.66
1µs_run10a−4.32
1µs_run11−2.91
1µs_run12−4.29
1µs_run13a−5.60
1µs_run14a−1.90

End states of all 1-µs MD runs vs crystal structure (PDB accession no. 3SYA); the negative values indicate a counterclockwise rotation (viewed from top of the protein).

  • a Harmonic restraints on G-loop gate–forming residues G318 and M319.