Table 5. Variations in the width of the active-site groove in the analyzed molecules.

	Cα–Cα distance (Å)			Distance from the average Cα position (Å)
Residues	164–187	166–189	168–191	164	166	168	187	189	191
Free (33 molecules)
Average	7.18	9.69	7.65	0.93	1.09	1.40	1.13	1.37	1.49
R.m.s.d. (average)	0.20	0.74	0.87	0.05	0.14	0.17	0.13	0.43	0.37
Minimum	6.94	8.96	6.57	0.79	0.71	1.03	0.85	0.65	0.81
Maximum	7.80	11.36	9.22	1.02	1.40	1.82	1.46	2.34	2.23
Inhibited (76 molecules)
Average	7.28	10.10	8.23	0.48	0.63	0.98	0.60	0.97	1.45
R.m.s.d. (average)	0.24	0.53	1.25	0.10	0.16	0.36	0.17	0.38	0.57
Minimum	6.77	9.10	6.11	0.26	0.30	0.51	0.23	0.14	0.52
Maximum	7.88	11.44	11.11	0.79	1.03	2.26	1.01	1.97	2.90