Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.14 8 0.0158 0.40 2 11.6 0.30 3 1.3246 9.34 2 4.67 9 0.0169 0.44 6 12.8 0.30 5 1.4579 8.97 3 4.94 11 0.0191 0.50 4 12.2 0.33 2 1.3734 11.09 4 5.00 9 0.0170 0.46 9 12.6 0.41 2 1.2015 6.98 5 5.28 12 0.0183 0.50 8 13.4 0.30 2 1.5315 11.02 6 5.48 11 0.0173 0.44 12 13.8 0.38 4 1.5486 9.98 7 5.71 14 0.0206 0.53 8 13.3 0.29 5 1.5430 11.19 8 5.74 14 0.0186 0.47 9 14.5 0.39 3 1.4315 7.81 9 5.93 11 0.0171 0.45 11 15.3 0.40 2 1.5640 13.32 10 5.96 16 0.0205 0.43 9 15.4 0.30 4 1.3168 10.34 11 5.96 16 0.0187 0.46 13 14.3 0.40 4 1.6501 12.79 12 6.07 13 0.0177 0.44 11 14.4 0.42 3 1.5151 9.98 13 6.13 16 0.0217 0.62 7 14.9 0.30 3 1.4293 9.58 14 6.17 21 0.0205 0.43 11 13.7 0.34 5 1.5961 11.22 15 6.19 13 0.0188 0.54 11 13.9 0.39 5 1.9128 15.39 16 6.30 16 0.0217 0.51 8 15.4 0.30 2 1.3256 10.07 17 6.31 11 0.0182 0.44 11 14.3 0.39 7 1.8900 15.62 18 6.54 14 0.0206 0.48 10 16.7 0.30 5 1.6570 9.83 19 6.55 13 0.0187 0.46 11 16.7 0.49 3 1.2992 8.53 20 6.60 15 0.0207 0.53 9 16.9 0.29 5 1.5609 10.45 Ave 5.78 13 0.0189 0.48 9 14.3 0.35 4 1.5064 10.68 +/- 0.66 3 0.0017 0.05 3 1.4 0.06 1 0.1793 2.16 Min 4.14 8 0.0158 0.40 2 11.6 0.29 2 1.2015 6.98 Max 6.60 21 0.0217 0.62 13 16.9 0.49 7 1.9128 15.62 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 9 0.13 0.30 + *+ + + +++ + peak 3088 Upper QD2 LEU 17 - HA3 GLY 78 3.97 9 0.16 0.40 + *+ + + +++ + peak 527 Upper HA ILE 42 - QQG VAL 75 3.99 12 0.21 0.29 + + + +*+ ++ ++++ peak 2793 Upper QG1 VAL 43 - H VAL 75 4.52 19 0.43 0.54 +++++++++++++ *+++++ peak 2946 Upper QQG VAL 43 - H ASP 106 4.90 8 0.19 0.36 + +++ ++ *+ peak 455 Upper H THR 46 - HB THR 46 3.40 19 0.26 0.31 ++++++ ++++++++++++* peak 3541 Upper HB THR 46 - QQG VAL 103 3.76 6 0.17 0.24 + + ++ + * peak 3043 Upper QG2 THR 46 - H LEU 47 3.23 20 0.37 0.48 +++++++++++++++*++++ peak 3337 Upper QG2 THR 46 - H ASP 106 5.50 20 0.38 0.45 ++++++++*+++++++++++ peak 1988 Upper H ASN 107 - H SER 108 3.77 13 0.25 0.40 + *++ ++++++++ + peak 603 Upper QE LYS 141 - HA ILE 144 4.19 14 0.19 0.26 + +++ ++ *+++ ++++ peak 2844 VdW HA ASP 28 - CD PRO 29 2.60 20 0.28 0.31 +++++++++++++*++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++++++++++++*++ VdW N VAL 43 - CG2 VAL 43 2.85 8 0.16 0.23 ++ *++ + + + VdW H TYR 60 - HD2 PRO 61 1.95 7 0.12 0.49 + + ++ + + * VdW CB TYR 60 - CD PRO 61 3.20 8 0.15 0.41 +* + ++ + + + VdW HA VAL 64 - CD PRO 65 2.60 6 0.18 0.21 + + ++ + * VdW CG2 ILE 144 - C ILE 144 2.90 16 0.25 0.28 + ++++++ *+++ +++++ Angle PSI THR 39 120.00 150.00 20 9.63 13.32 ++++++++*+++++++++++ Angle PSI LEU 47 94.00 144.00 19 7.29 11.02 ++++*++++ ++++++++++ 11 violated distance constraints. 2 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.63 +/- 0.10 A (0.44..0.80 A; 20 structures) Average heavy atom RMSD to mean : 1.22 +/- 0.12 A (1.03..1.42 A; 20 structures)