Residue-by-residue listing for 1abc Page 21 ---------------------------------------- R A M A C H A N D R A N P L O T S T A T I S T I C S Residues in most favoured regions [A,B,L] 143 89.9% Residues in additional allowed regions [a,b,l,p] 15 9.4% Residues in generously allowed regions [~a,~b,~l,~p] 1 0.6% Residues in disallowed regions [XX] 0 0.0% ---- ------ Number of non-glycine and non-proline residues 159 100.0% Number of end-residues (excl. Gly and Pro) 5 Number of glycine residues 26 Number of proline residues 15 ---- Total number of residues 205 Based on the analysis of 118 structures of resolution of at least 2.0 Angstroms and R-factor no greater than 20%, a good quality model would be expected to have over 90% in the most favoured regions [E,H,L]. S T E R E O C H E M I S T R Y O F M A I N - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. %-tage residues in A, B, L 159 89.9 78.2 10.0 1.2 BETTER b. Omega angle st dev 201 2.3 6.0 3.0 -1.2 BETTER c. Bad contacts / 100 residues 30 14.6 9.0 10.0 0.6 Inside d. Zeta angle st dev 179 4.1 3.1 1.6 0.6 Inside e. H-bond energy st dev 121 0.9 0.9 0.2 0.1 Inside f. Overall G-factor 205 -1.1 -0.6 0.3 -1.9 WORSE S T E R E O C H E M I S T R Y O F S I D E - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. Chi-1 gauche minus st dev 39 19.7 21.8 6.5 -0.3 Inside b. Chi-1 trans st dev 32 22.3 22.0 5.3 0.1 Inside c. Chi-1 gauche plus st dev 87 18.5 20.5 4.9 -0.4 Inside d. Chi-1 pooled st dev 158 19.6 21.2 4.8 -0.3 Inside e. Chi-2 trans st dev 59 20.9 22.6 5.0 -0.3 Inside M O R R I S E T A L . C L A S S I F I C A T I O N Mean St.dev Classification Parameter m s 1 2 3 4 Value Class --------- ---- --- ------------------------------------ ----- ----- Phi-psi distribution - - >75.0% >65.0% >55.0% <55.0% 89.9 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 18.6 3 H-bond energy st dev 0.87 0.24 <0.63 <0.87 <1.11 >1.11 0.93 3 Residue-by-residue listing for 1abc Page 22 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -0.63 Chi1-chi2 distribution -0.68 Chi1 only -0.41 Chi3 & chi4 0.23 Omega 0.32 ------ -0.23 ===== Main-chain covalent forces:- Main-chain bond lengths -0.33 Main-chain bond angles -4.47 ------ -2.72 ===== OVERALL AVERAGE -1.14 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.