Table II.

Comparative results listing the estimated binding energies. Column 1 lists the receptor pdb codes for each experiment. Column 2 lists the α-conotoxin mutations tested against column 1. Columns 3–4 list the results of the NMR solution structure and the DockoMatic created structure of the α-conotoxin mutations. Columns 5–6 compare the results of the experiment by standard deviation of the estimated binding energy and the rmsd of the backbone structures.

Receptor Ac-AChBP	Structure*	NMR Solution Structure	DockoMatic Structure+	Standard Deviation	RMSD
PDB code		Estimated Binding Energy (kcal*mol−1)	Estimated Binding Energy (kcal*mol−1)	Comparing Estimated Binding Energy	Angstrom (Å)
2BR8	PnIA[A10L:D14K]	−15.44	−14.60	0.594	0.4300
2BR8	ImI[R11E]	−12.16	−11.13	0.728	0.9380
	ImI[R7L]	−11.09	−11.24	0.106	1.8156
	ImI[D5N]	−13.80	−13.13	0.474	1.1750
2BYP	ImI[R11E]	−10.67	−11.88	0.856	0.5635
	ImI[R7L]	−12.59	−12.76	0.120	0.7594
	ImI[D5N]	−14.88	−12.84	1.442	1.4718
2C9T	ImI[R11E]	−10.62	−10.58	0.028	0.8113
	ImI[R7L]	−13.49	−12.66	0.587	0.8489
	ImI[D5N]	−15.54	−12.08	2.447	1.1535

^*PDB codes solved structures: PnIA[A10L:D14K] 2BR8,ImI[R11E] 1E74, ImI[R7L] 1E75, and ImI[D5N] 1E76.

⁺PDB codes for DockoMatic templates: PnIA 1PEN, ImI 1Im1