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Table 2 Rgyr simulation results for control sequence.

From: Near-membrane ensemble elongation in the proline-rich LRP6 intracellular domain may explain the mysterious initiation of the Wnt signaling pathway

Control sequence simulation Initial structural ensemble Structural ensemble after constraint 1 Structural ensemble after constraint 2
    δ=20.0 δ=10.0 δ=5.0
No. structures 181833 33556 10000 5632 3276
Average. rgyr 44.1536 47.9429 48.7239 49.6311 59.7834
Minimum. rgyr 20.4266 22.1955 23.8913 24.7448 27.1459
Maximum. rgyr 101.0442 101.0442 93.7720 93.7720 92.3932
  1. The control sequence has LRP6 transmembrane region and poly(Pro-Ser)50 polypeptide substituting LRP6 intracellular domain. The theoretical maximum Rgyr for a completely extended chain (a polypeptide containing 100 Gly residues, i.e. poly(Gly)100 polypeptide) is calculated from TraDES to be around 90Å. The poly(Gly)100 polypeptide is constrained to take a β-strand conformation in its trajectory distribution file (Phi = -119; Psi = 113; Peak Magnitude = 100).