Table 4.

GDT-HA, RMSD, MolProbity and SphereGrinder after refinement from sampling in the presence of aqueous solvent.

	1j4n	1py6	1qj8	3odu	3vg9	4hyj	4kr8	4n6h	Average
ΔGDT-HA
RWplus	3.62	3.97	8.95	1.74	−0.42	3.28	1.62	0.08	2.86±1.04
DFIRE	3.82	4.52	8.61	1.99	−0.42	3.92	1.03	0.33	2.98±1.03
HDGBv3	3.52	5.07	9.46	1.57	−0.08	3.71	0.88	0.24	3.04±1.21
HDGBvdW	2.61	4.41	8.61	1.24	−0.42	3.28	0.74	−0.50	2.50±1.07
ΔRMSD [Å]
RWplus	−0.10	−0.07	−0.33	−0.09	−0.05	−0.12	−0.14	−0.15	−0.13±0.03
DFIRE	−0.12	−0.08	−0.33	−0.07	−0.06	−0.12	−0.15	−0.15	−0.14±0.03
HDGBv3	−0.14	−0.10	−0.32	−0.06	−0.05	−0.10	−0.12	−0.14	−0.13±0.03
HDGBvdW	−0.13	−0.10	−0.33	−0.06	−0.07	−0.11	−0.12	−0.13	−0.13±0.03
MolProbity
RWplus	1.01	0.71	0.83	1.59	0.84	0.81	0.71	0.60	0.89±0.11
DFIRE	0.98	0.66	0.83	1.52	0.84	0.90	0.86	0.50	0.89±0.10
HDGBv3	0.89	1.02	1.02	1.57	0.90	0.84	0.84	0.50	0.95±0.11
HDGBvdW	0.84	0.89	1.05	1.59	0.92	0.84	0.91	0.50	0.95±0.11
ΔSphereGrinder
RWplus	0.88	−1.19	7.98	−1.44	−0.17	2.02	4.82	2.47	1.92±1.13
DFIRE	0.66	−0.24	7.98	−1.63	−0.88	−1.13	1.35	1.24	0.92±1.08
HDGBv3	1.53	−0.72	6.59	−1.63	−0.17	−1.13	0.9	1.24	0.83±0.92
HDGBvdW	0.66	−0.72	6.59	−1.44	−0.35	−1.36	1.51	1.77	0.83±0.93

Changes ΔGDT-HA, ΔRMSD and ΔSphereGrinder after refinement relative to the initial values as in Table 2. Averages for aqueous solvent over all eight proteins (1j4n, 1py6, 1qj8, 3odu, 3vg9, 4hyj, 4kr8 and 4n6h) with statistical uncertainties are given in the last column.