Table 2.

Estimating the quality of protein structural models in order to rank them.

QMEAN6 score	Inactive template structure (1QXP:B)		Inactive bovine CAPN1 structural model		Activated template structure (1KXR:B)		Activated bovine CAPN1 structural model		CAST4 bound to CAPN2 of template structure (3BOW)		CAST4 bound to CAPN1 structural model
	Raw score	Z-score	Raw score	Z-score	Raw score	Z-score	Raw score	Z-score	Raw score	Z-score	Raw score	Z-score
C-beta interaction energy	−170.90	−0.82	−124.35	−1.00	−73.49	−1.20	−160.43	−0.63	−314.42	−0.01	−213.98	−0.30
All-atom pairwise energy	−16,945.12	−0.41	−14,017.57	−0.85	−7440.68	−0.89	−17,049.35	−0.18	−30,398.27	0.40	−19,083.34	−0.46
Solvation energy	−31.92	−1.62	−27.92	−1.65	−11.59	−2.08	−36.17	−1.21	−110.00	0.60	−52.80	−1.30
Torsion angle energy	−69.46	−2.81	−79.90	−2.55	−111.55	1.03	−179.04	−0.24	−230.02	−0.34	−190.68	−0.27
Secondary structure agreement	78.2%	−0.12	80.2%	0.28	74.8%	−1.40	80.5%	0.35	80.4%	−0.19	78.1%	−0.76
Solvent accessibility agreement	74.7%	−1.16	74.9%	−1.13	89.4%	1.64	78.2%	−0.54	76.6%	−0.58	75.9%	−0.88
QMEAN6 score	0.592	−1.90	0.606	−1.74	0.915	1.58	0.724	−0.43	0.678	−0.82	0.673	−1.04
Residues	788		703		321		683		914		742
PDFs total energy	-		5790.3301		-		1348.0272		-		108,223
DOPE score	-		−74,339.4609		-		−80,511.2891		-		−86,723.3