Table 2. Summary of the MCSS Probe Calculations from the 20 Hydration Sites in 1YER^a.

water	MCSS (kcal/mol)		MCSS-HE (kcal/mol)		MCSS-HFE (kcal/mol)		GBSA (kcal/mol)
W301	ammonia	–13.84	ammonia	–7.33	ammonia	–10.27	ammonia	–3.96
W323	ammonium	–44.42	ammonia	–8.59	ammonia	–11.53	phenol	0.34
W324	methanol	–13.06	methanol	–6.28	methanol	–9.80	methanol	–2.60
W325	acetate	–14.55	ammonia	–6.74	ammonia	–9.68	methanol	–5.76
W328	ammonium	–26.57	ammonia	–3.46	ammonia	–6.40	methanol	–3.27
W336	ammonium	–22.85	methanol	–4.06	methanol	–7.58	methanol	–5.31
W338	acetate	–8.69	propane	–1.08	propane	–4.64	methane	–4.01
W346	acetate	–14.55	ammonia	–5.62	ammonia	–8.56	methanol	–1.44
W357	acetate	–11.22	phenol	–2.56	phenol	–4.30	methanol	–4.13
W379	methanol	–7.20	phenol	–1.19	methanol	–3.94	benzene	–1.34
W381	ammonia	–20.13	ammonia	–13.62	ammonia	–16.57	phenol	–0.49
W385	ammonia	–11.54	ammonia	–5.04	ammonia	–7.98	methanol	–3.41
W405	acetate	–17.67	methanol	–5.38	methanol	–8.90	methane	–1.80
W412	acetate	–23.75	ammonia	–4.50	ammonia	–7.45	methanol	–1.14
W435	methanol	–12.19	methanol	–5.41	methanol	–8.93	phenol	–1.16
W476	phenol	–7.14	phenol	–3.76	phenol	–5.50	propane	–1.24
W529	ammonium	–31.98	ammonia	–6.27	ammonia	–9.21	methanol	–3.24
W536	acetate	–8.11	propane	–0.41	propane	–3.10	methanol	–2.30
W547	acetate	–14.55	phenol	–2.94	phenol	–4.68	propane	–1.04
W598	phenol	–4.51	phenol	–1.12	phenol	–2.86	phenol	–0.35

^aAll reported scores are volume corrected.