Table 2.

Results from predicting the BSSE of 21 independent chemical fragments involved in the binding of indinavir to HIV-2 protease. The fragments are identified by system number and are labeled by interaction types: np: nonpolar, p: polar, pc: positively charged, and nc: negatively charged. The last two rows contain arithmetic and Pythagorean sums for the propagated systematic and random errors. Units are kcal∕mol.

Number	Type	Predicted BSSE	Measured BSSE	Predicted error	Measured error
1	np	1.49	2.05	0.30	−0.56
2	np	0.83	0.90	0.30	−0.07
3	pc	1.66	1.45	0.38	0.21
4	nc	10.40	8.27	1.01	2.14
5	nc	6.97	6.90	0.93	0.07
6	nc	2.10	3.47	0.93	−1.37
7	p	2.62	3.07	0.17	−0.44
8	np	1.45	2.13	0.30	−0.68
9	np	1.41	1.98	0.30	−0.56
10	np	2.08	1.90	0.30	0.19
11	np	1.26	1.33	0.30	−0.06
12	np	1.26	1.66	0.30	−0.40
13	np	1.43	1.72	0.30	−0.30
14	np	0.91	0.70	0.30	0.21
15	np	0.84	1.10	0.30	−0.26
16	np	0.73	0.63	0.30	0.11
17	np	1.51	1.15	0.30	0.36
18	np	1.33	1.28	0.30	0.05
19	np	0.88	1.05	0.30	−0.18
20	np	1.62	1.57	0.30	0.05
21	nc	3.26	2.77	0.92	0.49
Arithmetic sum		46.06	47.08	…	−1.02
Total error bar		…	…	2.26	…