ACPYPE - AnteChamber PYthon Parser interfacE

BMC Research Notes

Table 1 Original NMR x ACPYPE

Comparison data	[PDB:1BVE]	[PDB:1IKU]	[PDB:1JKN]	[PDB:2JN3]	[PDB:2K0G]
PDB ligand code	DMP	MYR	ATP	JN3	CMP
RMSD backbone (Å)	1.16/1.16	1.52/2.53	0.97/1.56	0.47/1.55	2.24/2.30
all atoms (Å)	1.88/2.04	2.23/ 3.33	1.60/2.38	1.39/2.40	2.53/2.79
Ramachandran core (%)	71.9/88.5	79.9/79.4	82.4/84.8	84.9/72.9	90.6/87.1
allowed (%)	24.7/9.8	17.6/16.4	16.9/12.7	13.6/22.3	8.9/12.1
generous (%)	2.9/1.1	2.1/2.5	0.5/1.9	1.4/2.9	0.5/0.3
disallowed (%)	0.5/0.6	0.4/ 1.6	0.2/0.7	0.0/2.2	0.0/0.5
NOE completeness (%)	41.3/45.9	51.7/55.8	53.6/55.4	44.9/45.3	49.6/50.4
CING ROG score green (%)	25/15	78/133	56/83	74/75	52/70
orange (%)	29/25	51/43	53/49	28/36	47/48
red (%)	46/60	60/13	57/34	25/16	44/25

Structure quality indicator changes for the original NMR structures from the PDB (left of /) to the structures recalculated using the ACPYPE parameters for the ligand (right of /). RMSD values are the average pairwise between all structures in the ensemble.