. 2006 Jun 2;7:18. doi: 10.1186/1471-2091-7-18

Table 6.

Carboxyl sites of interest. B = Buried, S = Surface. Figures marked in bold indicate predictions >2 units from the pK_exp.

PDB	RESIDUE	LOCATION	AMBER	PARSE	MCCE	UHBD	PROPKA	pKexp
1A2P²⁰	ASP-101	S	6.19	3.56	2.31	3.75	1.20	2.00
	ASP-93	S	-0.64	-1.38	1.00	3.92	0.69	2.00
	ASP-54	S	0.74	0.82	1.34	3.57	2.70	2.00
	GLU-73	B	4.66	4.10	2.37	4.68	3.11	2.10
1A91²¹	ASP-7	S	3.99	20.29	4.17	4.04	3.87	5.60
	ASP-44	S	6.00	20.22	5.55	4.69	4.19	5.60
	ASP-61	S	5.52	26.20	5.01	4.33	4.01	7.00
	GLU-2	S	4.14	7.45	4.53	4.45	4.50	5.50
	GLU-37	S	5.15	-20.96	4.27	4.66	4.32	5.50
1BEO²²	ASP-21	S	6.38	5.52	3.11	3.75	1.35	2.50
	ASP-30	S	3.56	3.80	4.38	4.00	2.64	2.50
	ASP-72	S	3.84	3.95	3.69	4.34	3.30	2.60
1DE3²³	GLU-96	B	9.88	10.41	3.53	5.70	4.10	5.10
	GLU-115	S	5.19	5.23	3.81	4.45	4.50	4.90
1KXI²⁴	ASP-59	S	3.13	3.90	2.33	4.20	2.49	2.30
1LZ3²⁵	ASP-18	S	3.79	3.94	6.77	4.05	3.19	2.70
	ASP-48	S	3.57	3.17	5.15	3.99	2.51	2.50
	ASP-66	S	0.23	-0.31	12.38	3.07	1.19	2.00
	ASP-87	S	4.06	3.96	4.89	3.89	2.17	2.10
	GLU-7	S	3.92	3.44	4.73	4.36	3.01	2.70
	GLU-35	B	4.92	5.23	7.80	4.78	5.40	6.10
1RNZ²⁶	ASP-14	B	9.08	7.86	3.51	4.89	-0.62	2.00
	GLU-2	B	-1.52	-1.48	1.44	5.03	2.66	2.80
1TRS²⁷	ASP-26	B	6.18	4.38	7.84	4.64	4.96	8.10
	GLU-6	S	3.91	3.92	4.54	4.44	4.50	4.90
	GLU-68	S	4.27	4.24	4.59	4.55	4.57	5.10
1TRW²⁷	ASP-26	B	8.23	5.24	8.63	4.83	5.62	9.90
	GLU-68	S	5.07	5.33	3.55	4.88	4.34	4.90
1XNB²⁸	ASP-11	S	1.83	0.57	3.44	3.82	1.99	2.50
	ASP-83	B	6.29	7.89	6.35	4.28	1.36	2.00
	ASP-101	B	5.01	2.94	9.96	4.28	1.50	2.00
	ASP-106	S	8.72	8.94	3.18	4.98	3.02	2.70
	GLU-172	B	6.62	6.42	5.94	5.22	7.32	6.70
2OVO²⁹	ASP-7	S	4.05	4.01	6.25	3.72	2.51	2.50
	ASP-27	S	2.08	2.32	2.77	3.77	2.39	2.50
2RN2³⁰	ASP-10	B	4.01	3.38	8.47	3.83	6.99	6.10
	ASP-70	B	4.11	3.55	3.15	3.50	4.10	2.60
	ASP-102	B	7.33	6.77	3.00	3.40	0.13	2.00
	ASP-148	B	-1.10	-1.31	0.55	3.79	-0.79	2.00