Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.02 1 0.0115 0.21 5 9.9 0.30 2 1.1012 5.38 2 3.18 2 0.0111 0.25 6 9.5 0.40 1 1.1450 7.70 3 3.22 2 0.0115 0.34 5 9.8 0.32 3 1.2171 6.41 4 3.26 3 0.0121 0.25 6 10.1 0.30 3 1.2415 5.73 5 3.26 1 0.0113 0.22 6 11.1 0.30 2 1.1784 5.17 6 3.49 2 0.0125 0.36 7 10.8 0.30 0 1.1152 4.49 7 3.54 3 0.0132 0.33 6 11.0 0.30 0 1.0839 4.64 8 3.75 6 0.0140 0.37 6 10.6 0.30 3 1.3018 6.69 9 3.84 5 0.0127 0.32 6 11.3 0.46 0 1.1346 4.95 10 3.89 7 0.0148 0.33 5 10.7 0.30 2 1.2059 5.71 11 3.90 4 0.0135 0.35 7 11.3 0.38 3 1.1475 5.75 12 3.92 7 0.0144 0.38 6 11.3 0.29 3 1.2785 7.66 13 3.98 8 0.0147 0.37 7 11.0 0.36 3 1.2138 6.55 14 3.99 5 0.0164 0.62 6 10.2 0.29 2 1.0614 7.02 15 4.00 4 0.0126 0.30 6 11.9 0.43 2 1.0844 6.07 16 4.07 4 0.0131 0.27 7 12.3 0.31 5 1.2905 5.92 17 4.14 2 0.0129 0.33 8 12.1 0.33 4 1.3280 7.56 18 4.18 7 0.0149 0.37 7 10.9 0.30 7 1.4883 7.53 19 4.30 7 0.0147 0.38 6 12.7 0.30 5 1.3718 6.96 20 4.31 8 0.0143 0.35 6 11.5 0.37 1 1.2036 5.04 Ave 3.76 4 0.0133 0.33 6 11.0 0.33 3 1.2096 6.15 +/- 0.39 2 0.0014 0.08 1 0.8 0.05 2 0.1067 1.01 Min 3.02 1 0.0111 0.21 5 9.5 0.29 0 1.0614 4.49 Max 4.31 8 0.0164 0.62 8 12.7 0.46 7 1.4883 7.70 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLN 16 - H LEU 17 3.91 6 0.12 0.45 + ++* ++ peak 160 Upper QD PHE 21 - QQG VAL 71 3.47 6 0.19 0.28 +*+ + + + peak 3330 Upper H THR 99 - HB THR 99 3.30 7 0.08 0.24 + + * ++ ++ peak 2201 Upper H VAL 168 - H LEU 169 4.09 9 0.14 0.33 +++ * + + +++ peak 1899 VdW HA ASP 28 - CD PRO 29 2.60 20 0.26 0.31 +++++++++++++++*++++ VdW CG2 ILE 32 - C ILE 32 2.90 9 0.19 0.26 ++ + + + * +++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++++++++*+++++++++ VdW CG1 VAL 75 - C VAL 75 2.90 8 0.18 0.25 + +++ + + + * VdW O ARG 104 - O ASN 107 2.60 19 0.26 0.34 +++++++++++++ +++++* VdW O ASN 120 - C LYS 121 2.80 19 0.30 0.46 +++++++*+++++++++++ VdW HA ASP 123 - CD PRO 124 2.60 16 0.25 0.30 ++ ++++*+ ++++++++ Angle PSI CYS 62 148.00 170.00 10 4.83 6.69 + +++ + ++* + + Angle PHI ILE 63 -151.00 -129.00 14 5.28 7.66 + +++ + +*+++++++ Angle PSI ASN 120 -9.00 11.00 7 4.50 6.96 + ++ + + *+ 4 violated distance constraints. 3 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.48 +/- 0.10 A (0.31..0.68 A; 20 structures) Average heavy atom RMSD to mean : 1.00 +/- 0.08 A (0.84..1.21 A; 20 structures)