# VALIDATION summary for ensemble analyzed_*.pdb # ############################################################# # Restraint violation averages; Acceptance criterium; RMSD: # ############################################################# NOE : 0.50 +- 0.61 ; <0.5 ; 0.0243 +- 0.0048 CDIH: 0.35 +- 0.59 ; <5 ; 0.7912 +- 0.0804 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: 16-126 RMSD's for specified zones: Backbone RMSD : 0.79 +- 0.13 Heavy atom RMSD : 1.57 +- 0.16 ####################################### # PROCHECK Ramachandran plot regions: # ####################################### Most favoured regions : 78.43 +- 3.09 Allowed regions : 18.89 +- 3.04 Generously allowed regions : 2.39 +- 1.00 Disallowed regions : 0.31 +- 0.51 ####################### # WHATCHECK analysis: # ####################### Structure Z-scores, positive is better than average 1st generation packing quality : -4.15 +- 0.19 2nd generation packing quality : -2.83 +- 0.20 Ramachandran plot appearance : -4.45 +- 0.25 chi-1/chi-2 rotamer normality : -5.71 +- 0.17 Backbone conformation : -7.90 +- 1.58 Overall Quality (According to E.Krieger) : -38.72 +- 5.85 RMS Z-scores, should be close to 1.0: Bond lengths : 0.15 +- 0.00 Bond angles : 0.41 +- 0.00 Omega angle restraints : 0.02 +- 0.01 Side chain planarity : 0.04 +- 0.00 Improper dihedral distribution : 0.88 +- 0.01 Inside/Outside distribution : 1.12 +- 0.02 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 : 22.75 +- 3.81 Unsatisfied buried hydrogen acceptors : 0.55 +- 0.89