Table 1. The summary of K-means clustering results for 2RH5A, 2RH5B, 2RH5C and 2RGXA from hyperthermophilic E. coli.

The columns having lowest CE RMSD of K-means centers are show in bold representing the PI ranges closest to the corresponding PDB structures. PI: pathway index; RMSD: RMSD (in Å) reported by CE program.

Cluster ID			1	2	3	4	5	6	7	8	9	10
2RH5A	PI range		1-12	13-24	25-35	36-45	46-54	55-63	64-71	72-80	81-90	91-99
	Kmeans centers	RMSD	1.73	1.86	2.24	2.67	2.60	3.09	3.21	2.81	3.27	2.95
		PI	6.5	18.5	30	40.5	50	59	67.5	76	85.5	95
2RH5B	PI range		1-12	13-24	25-36	37-47	48-57	58-66	67-75	76-84	85-92	93-99
	Kmeans centers	RMSD	1.77	1.74	1.98	2.36	2.32	2.61	2.75	3.13	3.25	2.36
		PI	6.5	18.5	30.5	42	52.5	62	71	80	92	99
2RH5C	PI range		1-10	11-21	22-32	33-42	43-52	53-61	62-70	71-79	80-89	90-99
	Kmeans Centers	RMSD	1.97	1.99	1.91	2.19	2.52	2.75	2.66	2.81	3.05	3.01
		PI	5.5	16	27	37.5	47.5	57	66	75	85	95
2RGXA	PI range		1-9	10-18	19-28	29-38	39-48	49-57	58-67	68-77	78-88	89-99
	Kmeans centers	RMSD	3.02	2.66	2.82	2.88	3.04	2.58	2.50	2.08	1.72	1.64
		PI	5	14	23.5	33.5	43.5	53	62.5	72.5	83	94