Table 3. Rotation of the CTD with... | Rockefeller University Press

Table 3.

Rotation of the CTD with respect to the TMD: MD end states versus crystal structure

MD run	Angle (°)
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_run8^{^a}	−2.21
1µs_run9^{^a}	−4.66
1µs_run10^{^a}	−4.32
1µs_run11	−2.91
1µs_run12	−4.29
1µs_run13^{^a}	−5.60
1µs_run14^{^a}	−1.90

MD run	Angle (°)
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_run8^{^a}	−2.21
1µs_run9^{^a}	−4.66
1µs_run10^{^a}	−4.32
1µs_run11	−2.91
1µs_run12	−4.29
1µs_run13^{^a}	−5.60
1µs_run14^{^a}	−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).

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

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