Project ID: plumID:21.027
Source: D770-N771insNPG/plumed.dat
Originally used with PLUMED version: 2.4
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

MOLINFO STRUCTURE=NPGins_active.pdb 
WHOLEMOLECULES ENTITY0=1-4752
# Distances describing the two saltbridges K745(NZ):E762(CD) and K745(ΝΖ):D855(CG)
# that reflect the conformation of the aC helix
# (CVs described in Ludo's paper doi:10.1073/pnas.1221953110)
K745_E762: DISTANCE ATOMS=745,1016
K745_D855: DISTANCE ATOMS=745,2556

# Distance between the two distance
# When both saltbridges are formed, the distance between the two distances (CV)
# is close to 0. This CV is able to characterise the displacement of the fuctionally important
# E762 located in the aC helix of the N-lobe in its transition from the so-called "aC-in" to "aC-out" conformation
MATHEVAL ...
    LABEL=d
    ARG=K745_E762,K745_D855
    VAR=a,b
    FUNC=a-b
    PERIODIC=NO
... MATHEVAL

# Distance from active cmap
INCLUDE FILE=cmap_active.dat

# Distance form inactive cmap
INCLUDE FILE=cmap_inactive.dat

# Monitor the helical content of the aC-helix to probe 
# its intrisically disordered nature in the monomeric form
armsd: ALPHARMSD RESIDUES=751-773 TYPE=DRMSD R_0=0.08 D_0=0.0 NN=8 MM=12