Terminal amide group, as in asparagine or glutamine (flippable).
Aromatic nitrogen other than an imidazole, deprotonated when coordinating a metal.
Aromatic methyl group. Has two rotational states, always placing one methyl hydrogen in the ring plane.
Collection of non-moving atoms surrounding another mover. For waters, other movers are treated as background.
Protonated carboxylic acid (or analog). Hydrogen is rotated and group flipped.
Donor with rotatable hydrogen, as in serene, theonine, tyrosine, cysteine, or ribose. Rotational states based on interactions with nearby hydrogen bond donors and acceptors.
Imidazole group, as in histidine (maximum of six states: two flip states times three protonation states HD1, HE2, and plus (+) charged with both HD1 & HE2). If between two metals, can instead be doubly deprotonated with a negative (-) charge.
The total number of different mover classes.
Non-aromatic nitrogen deprotonated when coordinating a metal.
Secondary amine with a sp2 geometry.
Secondary amine with a sp3 geometry.
Secondary amine with a hybrid sp2/2p3 geometry.
Neutral amine in aniline analog (pyramidal, six H2 orientations).
Ionized primary amine, as in lysine (rotates).
Methyl attached to a sulfur, as in methionine (low rotational barrier, high number of orientations sampled).
Water or hydrogen sulfide, a water analog (each can have many orientation states). Waters are not included in mover clusters to avoid combinatorial explosion, instead they are optimized after other movers.