. Author manuscript; available in PMC: 2017 Sep 1.

Published in final edited form as: J Phys Chem B. 2016 Jun 2;120(34):8743–8756. doi: 10.1021/acs.jpcb.6b01094

Table 3.

Energetic (kcal/mol) and structural properties of water molecules in specific hydration sites belonging to categories listed in Table 2.

	Type	E_sw	E_ww	E_tot	${\overset{‒}{E}}_{w w}^{n b r}$	N^nbr	f_enc	$N_{s w}^{H B}$	$N_{w w}^{H B}$	$f_{w w}^{H B}$	$N_{w w, l o s t}^{H B}$
Specific apolar protein sites
Abl Site 13	A.En.U	−3.22	−5.32	−8.55	−1.97	3.10	0.41	0.00	2.52	81.50	1.37
Abl Site 16	A.En.U	−2.48	−5.87	−8.35	−2.21	2.22	0.58	0.00	2.04	91.87	1.93
FXa Site 21	A.Fr.U	−2.63	−6.10	−8.73	−1.31	3.34	0.37	0.00	2.22	0.66	1.22
FXa Site 23	A.Fr.U	−2.71	−6.09	−8.80	−1.33	3.73	0.30	0.00	2.39	0.64	0.98
Specific neutral polar protein sites
Abl Site 6	P.En.U	-5.75 -3.15		−8.91	−2.19	1.14	0.78	1.79	1.02	0.89	2.61
FXa Site 32	P.Fr.U	-1.95 -6.99		−8.94	−1.08	4.52	0.18	0.83	2.42	0.53	0.59
Specific charged protein sites
AChE Site 0	C.En.F	−10.69	−1.89	−12.58	−1.72	1.12	0.79	2.12	0.89	0.79	2.62
Casp Site 0	C.Fr.F	−13.78	0.55	−13.22	−0.77	2.00	0.62	2.92	1.01	0.51	2.06
Casp Site 4	C.Fr.F	−11.57	1.16	−10.41	−0.20	3.29	0.37	1.95	1.11	0.34	1.24