TABLE 2.

Chitobiose binding energy (kcal/mol) to critical residues in region L of the WT, compared with the 10 mutants considered in this study (negative indicates binding)

The residues selected form strong HBs to the chitobiose or had interaction energy >5 kcal/mol or was alanized. Residues affected by the specific mutations are in boldface and italicized.

	WT	1a	1b	1c	2a	2b	3a	4a	4b	4c
Asp-21	−1.47	0.78	0.79	0.00	−0.44	1.62	0.67	−0.56	−4.69	3.70
Asn-26	−4.49	−0.40	−0.20	−0.17	−0.14	−0.08	−0.24	−1.29	−0.22	−0.50
Asn-28	−2.25	0.15	0.12	−0.67	−0.50	−0.04	−0.63	−12.78	−0.51	−4.91
Glu-33	−7.67	0.56	0.00	1.11	−1.16	0.81	0.54	−0.89	−2.57	−0.23
Arg-61	−4.01	−0.94	−1.59	−1.92	0.61	−1.93	−0.68	0.37	−0.08	−9.00
Pro-63	−1.12	−0.04	−0.10	−0.22	0.00	−0.38	−0.05	0.05	0.10	−0.80
Ser-67	−5.81	−0.23	−0.64	0.03	−0.42	0.00	−0.02	0.36	0.17	−9.95
Glu-69	−1.33	−0.44	1.77	−2.43	−21.92	−7.77	0.34	−4.40	−4.02	−0.37
Asn-70	−8.37	−0.61	−0.13	−5.73	−4.08	−3.23	−0.19	−0.77	−3.42	−10.29
Tyr-108	−8.04	−0.63	−1.17	−1.15	−7.24	−0.68	−16.67	−0.23	−10.42	−1.82
Tyr-112	−2.72	−3.29	−0.67	−0.12	−0.13	−0.14	0.00	−0.07	−1.36	−0.49
Lys-114	−6.37	−0.73	−1.22	0.14	−3.69	0.00	0.42	2.29	−4.16	−3.07
Asn-115	−7.87	−0.24	−0.11	−0.06	−0.03	−0.01	−0.14	−0.10	−0.12	−0.21
Total	−85.63	−14.43	−13.54	−32.60	−73.70	−22.99	−35.36	−76.28	−83.44	−89.45