Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.02 4 0.0118 0.31 6 9.9 0.31 2 1.0471 7.50 2 3.83 7 0.0135 0.34 7 10.8 0.34 4 1.2456 7.87 3 4.05 9 0.0159 0.47 7 10.8 0.30 3 1.1879 6.75 4 4.06 8 0.0142 0.32 7 12.2 0.36 2 1.0737 8.79 5 4.41 11 0.0163 0.38 7 12.5 0.30 2 1.2105 7.91 6 4.58 11 0.0162 0.44 10 12.4 0.30 3 1.2695 8.38 7 4.67 10 0.0167 0.64 9 12.1 0.30 3 1.1338 7.95 8 4.82 10 0.0164 0.33 8 13.5 0.29 3 1.5639 13.03 9 4.83 8 0.0148 0.39 10 14.6 0.29 4 1.3341 10.90 10 4.89 11 0.0161 0.35 9 13.6 0.30 3 1.3256 11.38 11 4.97 10 0.0163 0.35 12 13.5 0.30 3 1.3585 8.02 12 4.99 14 0.0171 0.35 9 14.0 0.29 2 1.3764 9.12 13 5.19 6 0.0147 0.39 12 15.4 0.32 2 1.1836 5.83 14 5.28 9 0.0159 0.50 12 14.3 0.34 2 1.1967 8.12 15 5.39 11 0.0168 0.35 9 14.6 0.36 2 1.1686 6.03 16 5.40 13 0.0190 0.41 6 15.1 0.29 2 1.4426 12.04 17 5.46 12 0.0211 0.63 8 12.8 0.33 1 1.2605 6.21 18 5.81 13 0.0177 0.55 14 14.6 0.32 3 1.5191 9.60 19 5.93 9 0.0147 0.38 14 14.4 0.44 7 1.8410 13.89 20 6.04 11 0.0197 0.57 10 15.0 0.31 5 1.6255 8.32 Ave 4.88 10 0.0163 0.42 9 13.3 0.32 3 1.3182 8.88 +/- 0.73 2 0.0021 0.10 2 1.5 0.04 1 0.1938 2.22 Min 3.02 4 0.0118 0.31 6 9.9 0.29 1 1.0471 5.83 Max 6.04 14 0.0211 0.64 14 15.4 0.44 7 1.8410 13.89 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD2 LEU 17 - HA3 GLY 78 4.09 6 0.10 0.27 ++ + + + * peak 527 Upper HA ILE 32 - QD1 ILE 32 3.47 9 0.11 0.25 + + ++ ++++ * peak 3771 Upper QG1 VAL 43 - H VAL 75 4.66 16 0.25 0.35 + +++++++* + +++ +++ peak 2946 Upper H THR 46 - HB THR 46 3.51 6 0.16 0.23 + *+ + ++ peak 3541 Upper QG2 THR 46 - H LEU 47 3.33 17 0.28 0.39 +++++++ ++++*++++ + peak 3337 Upper QG2 THR 46 - H ASP 106 5.50 20 0.31 0.53 ++++++++++++++++*+++ peak 1988 Upper H MET 77 - QG MET 77 3.65 8 0.10 0.29 ++ ++ ++ +* peak 1236 Upper H ASN 107 - H SER 108 3.77 12 0.24 0.36 + + +*+ ++ + + +++ peak 603 VdW HA ASP 28 - CD PRO 29 2.60 19 0.28 0.31 +++++++++++++++ +++* VdW CG2 ILE 32 - C ILE 32 2.90 13 0.17 0.33 + + ++++ ++++*+ + VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++++++++++++++++*+ VdW N VAL 43 - CG2 VAL 43 2.85 14 0.17 0.25 +++*++++ + ++ +++ VdW N TYR 60 - HD2 PRO 61 2.45 6 0.09 0.27 * + + + ++ VdW CB TYR 60 - CD PRO 61 3.20 8 0.12 0.36 * + + +++ ++ VdW O ARG 104 - O ASN 107 2.60 7 0.12 0.22 ++ ++ +*+ VdW CB ASN 107 - H SER 108 2.55 8 0.11 0.29 +++ ++ *++ VdW O ASN 120 - C LYS 121 2.80 6 0.15 0.34 *+ ++++ VdW CG PHE 143 - C PHE 143 2.90 8 0.11 0.21 +++ + + * + + VdW CG2 ILE 144 - C ILE 144 2.90 15 0.25 0.29 +++++ ++ ++ +++ ++* Angle PSI THR 39 120.00 150.00 19 8.20 13.03 +++++++*++++++++++ + Angle PSI LEU 47 94.00 144.00 16 6.30 9.12 +++++++++++* + +++ Angle PHI SER 108 -88.00 -50.00 6 2.11 5.85 +* ++ ++ 8 violated distance constraints. 11 violated van der Waals constraints. 3 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.78 +/- 0.12 A (0.60..1.17 A; 20 structures) Average heavy atom RMSD to mean : 1.33 +/- 0.15 A (1.10..1.72 A; 20 structures)