Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.75 8 0.0146 0.39 6 9.8 0.30 2 1.2285 7.89 2 3.86 9 0.0144 0.37 5 11.2 0.30 1 1.2818 5.71 3 4.06 3 0.0135 0.40 9 12.1 0.30 2 1.1930 7.89 4 4.33 10 0.0153 0.40 7 11.7 0.35 4 1.2166 6.65 5 4.35 10 0.0163 0.37 6 11.5 0.30 2 1.2133 7.80 6 4.47 10 0.0168 0.57 8 10.7 0.30 4 1.3075 6.08 7 4.53 14 0.0166 0.35 6 11.9 0.37 2 1.1716 5.85 8 4.57 15 0.0177 0.40 8 11.6 0.32 0 1.0674 4.38 9 4.61 9 0.0153 0.38 6 12.7 0.39 3 1.2606 5.72 10 4.61 12 0.0162 0.40 11 12.4 0.30 2 1.1307 5.26 11 4.61 15 0.0170 0.39 5 12.4 0.29 2 1.1965 5.32 12 4.82 11 0.0162 0.45 9 11.7 0.41 3 1.3644 7.57 13 4.83 15 0.0177 0.38 7 11.6 0.47 0 1.1390 4.95 14 4.84 11 0.0166 0.40 7 12.1 0.44 1 1.1917 5.68 15 4.90 18 0.0173 0.40 9 11.9 0.33 5 1.2894 6.08 16 4.92 14 0.0180 0.35 7 11.8 0.33 3 1.3366 6.20 17 4.98 15 0.0181 0.39 7 13.1 0.30 1 1.1945 5.77 18 4.98 15 0.0178 0.40 5 11.9 0.30 5 1.3685 6.40 19 5.02 11 0.0179 0.56 8 12.2 0.30 4 1.3631 5.90 20 5.04 15 0.0177 0.38 7 12.6 0.36 2 1.2053 5.65 Ave 4.60 12 0.0166 0.41 7 11.8 0.34 2 1.2360 6.14 +/- 0.37 3 0.0013 0.06 2 0.7 0.05 1 0.0816 0.96 Min 3.75 3 0.0135 0.35 5 9.8 0.29 0 1.0674 4.38 Max 5.04 18 0.0181 0.57 11 13.1 0.47 5 1.3685 7.89 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD1 LEU 17 - HA3 GLY 78 3.97 8 0.10 0.29 +++++ + * + peak 3088 Upper QD2 LEU 17 - HA3 GLY 78 3.97 8 0.14 0.38 ++*++ + + + peak 527 Upper QD PHE 21 - QQG VAL 71 3.47 14 0.22 0.31 + + ++++ +++*++++ peak 3330 Upper HA LEU 36 - HG LEU 36 3.41 12 0.20 0.21 ++ + ++ ++++ *+ + peak 3072 Upper HA ILE 42 - QQG VAL 75 3.99 6 0.16 0.24 * + + ++ + peak 2793 Upper HA ILE 42 - QB LEU 76 4.12 13 0.21 0.30 ++ +* ++++ ++ ++ + peak 2839 Upper QD1 ILE 42 - H VAL 43 4.54 19 0.37 0.40 ++*++++++++++++++++ peak 3258 Upper QQG VAL 103 - H SER 108 4.10 19 0.23 0.30 +++ +++++++++*++++++ peak 3038 Upper HG3 MET 111 - H ALA 112 4.37 20 0.32 0.36 +++*++++++++++++++++ peak 848 Upper HA LYS 141 - QD1 ILE 144 4.09 17 0.19 0.25 * ++ ++++++++++++++ peak 2086 Upper QD1 ILE 144 - H GLU 145 4.31 17 0.23 0.30 * ++ ++++++++++++++ peak 2091 Upper H VAL 168 - H LEU 169 4.09 9 0.13 0.25 * + ++ + ++++ peak 1899 VdW HA ASP 28 - CD PRO 29 2.60 20 0.25 0.26 +++++++++++*++++++++ VdW CG2 ILE 32 - C ILE 32 2.90 11 0.21 0.25 ++ + + + +*+++ + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++++++++++++*++ VdW CG1 VAL 75 - C VAL 75 2.90 15 0.21 0.25 +++++ +++ +++ *+ ++ VdW O ARG 104 - O ASN 107 2.60 20 0.26 0.32 +++++++*++++++++++++ VdW O ASN 120 - C LYS 121 2.80 19 0.31 0.47 + ++++++++++*+++++++ VdW HA ASP 123 - CD PRO 124 2.60 19 0.26 0.30 ++++++*++++++++++ ++ Angle PSI CYS 62 148.00 170.00 8 4.56 6.20 + +++* +++ Angle PHI ILE 63 -151.00 -129.00 13 5.04 6.08 + *+ ++++ ++ ++++ Angle PSI ASN 120 -9.00 11.00 6 4.39 6.40 ++ + ++ * 12 violated distance constraints. 3 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.45 +/- 0.09 A (0.31..0.61 A; 20 structures) Average heavy atom RMSD to mean : 0.98 +/- 0.10 A (0.77..1.18 A; 20 structures)