Table 2.

Values of parameters and scores of the models (A) before and (B) after the first phase of refinement, and (C) after the second phase

Model	Stage	khyd (s−1)	(kJ mol−1)	(kJ mol−1)	(kJ mol−1)	(kJ mol−1)	(kJ mol−1)	(kJ mol−1)	(kJ mol−1)	(kJ mol−1)	(kJ mol−1)	(kJ mol−1)	Total (kJ mol−1)	P0 score	PV score	Total score
1	A	100	120	134	−2.0	42	−19.1	50.1	−56.5	69.1	−90.6	89.0	−48	0.35834	0.10663	0.46497
	B	100	120	125	30.0	42	−150	5.0	109	114	−148	53.8	−38	0.11400	0.06587	0.17987
	C	61.9	120	85.4	30.0	80	−135	−73.6	154	150	−198	62.8	−28	0.09511	0.05561	0.15072
2	A	100	120	153	−51.2	42	−59.8	65.0	−39.3	97.0	−8.8	95.9	−39	0.45282	0.13496	0.58778
	B	100	120	168	23.7	42	−150	57.8	80.6	85.6	−132	49.7	−57	0.14576	0.06950	0.21525
	C	62.8	120	54.6	30.0	80	−134	−25.4	155	150	−199	56.6	−28	0.09661	0.05310	0.14963
3	A	100	120	142	−22.0	42	−48.6	89.2	11.7	106	−103	96.5	−42	0.33004	0.14005	0.47009
	B	100	120	125	30.0	42	−150	5.1	108	113	−149	54.0	−41	0.11489	0.06533	0.18022
	C	62.7	120	53.1	30.0	80	−134	−22.6	154	150	−200	55.8	−29	0.09673	0.05290	0.14963
4	A	100	120	147	−57.0	42	−17.7	126	−52.2	123	−38.9	110	−46	0.48617	0.17604	0.66220
	B	100	120	125	30.0	42	−150	5.0	110	115	−149	54.1	−39	0.11369	0.06608	0.17976
	C	62.4	120	48.6	29.8	80	−135	−8.1	156	150	−200	53.9	−28	0.09695	0.05251	0.14946
5	A	100	120	138	−50.7	42	14.4	33.9	−31.4	73.9	−99.5	117	−47	0.45225	0.12948	0.58173
	B	100	120	125	30.0	42	−150	5.0	111	117	−150	54.0	−39	0.11272	0.06684	0.17956
	C	63.5	120	65.0	30.0	80	−136	−43.2	156	150	−199	58.7	−28	0.09612	0.05392	0.15004
6	A	100	120	142	0.1	42	−58.8	63.5	2.8	105	−104	83.6	−40	0.27687	0.12105	0.39792
	B	100	120	125	30.0	42	−150	5.0	110	115	−150	54.0	−40	0.11368	0.06607	0.17974
	C	63.9	120	54.1	30.0	80	−136	−27.5	157	150	−199	56.8	−28	0.09653	0.05322	0.14975
7	A	100	120	148	6.7	42	−88.0	6.1	−9.6	15.7	−74.6	101	−46	0.29335	0.11507	0.40842
	B	100	120	125	30.0	42	−150	5.0	111	116	−150	53.8	−39	0.11294	0.06658	0.17952
	C	61.5	120	56.6	30.0	80	−139	−24.9	155	150	−195	55.9	−28	0.09648	0.05324	0.14972
8	A	100	120	127	−47.9	42	−36.2	46.7	−11.6	16.2	−70.2	36.9	−46	0.43102	0.13006	0.56108
	B	100	120	125	30.0	42	−150	5.1	111	116	−149	53.7	−38	0.11300	0.06653	0.17953
	C	64.8	120	49.9	30.0	80	−132	−20.3	156	150	−200	55.9	−28	0.09679	0.05285	0.14964
9	A	100	120	147	−31.0	42	−31.8	54.8	−17.9	105	−86.7	123	−47	0.38330	0.13773	0.52103
	B	100	120	125	30.0	42	−150	5.0	111	117	−150	53.9	−38	0.11269	0.06672	0.17941
	C	64.0	120	66.2	30.0	80	−135	−51.5	156	150	−200	60.0	−28	0.09590	0.05434	0.15024
10	A	100	120	148	1.2	42	−23.6	64.5	−50.6	56.3	−87.8	67.4	−41	0.34588	0.08874	0.43462
	B	100	120	125	30.0	42	−150	5.1	104	109	−148	54.1	−44	0.11716	0.06401	0.18118
	C	63.0	120	56.6	30.0	80	−136	−28.9	156	150	−198	57.1	−28	0.09648	0.05332	0.14980