# VALIDATION summary for ensemble refined_*.pdb # ############################################################# # Restraint violation averages; Acceptance criterium; RMSD: # ############################################################# NOE : 0.00 +- 0.00 ; <0.5 ; 0.0273 +- 0.0008 CDIH: 0.15 +- 0.49 ; <5 ; 0.6605 +- 0.0963 COUP: 0.00 +- 0.00 ; <1 ; 0.0000 +- 0.0000 SANI: 0.00 +- 0.00 ; <0 ; 0.0000 +- 0.0000 VEAN: 0.00 +- 0.00 ; <5 ; 0.0000 +- 0.0000 ########################################################### # Coordinate Root Mean Square Deviations of the ensemble: # ########################################################### Residue ZONES used for fitting the structures: ZONES: * RMSD's for specified zones: Backbone RMSD : 4.65 +- 2.24 Heavy atom RMSD : 5.15 +- 2.15 ####################################### # PROCHECK Ramachandran plot regions: # ####################################### Most favoured regions : 89.25 +- 2.30 Allowed regions : 10.25 +- 2.41 Generously allowed regions : 0.23 +- 0.40 Disallowed regions : 0.27 +- 0.42 ####################### # WHATCHECK analysis: # ####################### Structure Z-scores, positive is better than average 1st generation packing quality : 0.08 +- 0.25 2nd generation packing quality : -0.98 +- 0.21 Ramachandran plot appearance : -1.22 +- 0.37 chi-1/chi-2 rotamer normality : -0.08 +- 0.53 Backbone conformation : -5.85 +- 0.92 Overall Quality (According to E.Krieger) : -22.79 +- 3.58 RMS Z-scores, should be close to 1.0: Bond lengths : 0.77 +- 0.02 Bond angles : 0.72 +- 0.02 Omega angle restraints : 0.55 +- 0.03 Side chain planarity : 0.55 +- 0.10 Improper dihedral distribution : 3.88 +- 0.27 Inside/Outside distribution : 1.01 +- 0.01 Counts: Average number of bumps : 0.00 +- 0.00 Average sum of bumps : 0.00 +- 0.00 Number of bumps per 100 residues : 0.00 +- 0.00 Unsatisfied buried hydrogen donors : 8.60 +- 2.46 Unsatisfied buried hydrogen acceptors : 0.95 +- 0.60