Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.84 6 0.0099 0.36 5 7.7 0.30 5 1.6942 12.05 2 3.09 8 0.0096 0.34 7 8.4 0.33 4 1.5578 11.84 3 3.42 9 0.0145 0.66 6 7.8 0.32 5 1.6331 13.42 4 3.67 12 0.0148 0.59 6 8.8 0.33 5 1.6778 13.29 5 3.69 12 0.0151 0.69 6 8.3 0.33 4 1.6927 12.77 6 3.89 13 0.0143 0.60 8 8.8 0.32 7 1.6954 11.92 7 4.00 14 0.0144 0.58 6 10.2 0.33 7 1.6998 11.94 8 4.13 9 0.0155 0.72 9 9.2 0.33 5 1.7748 11.91 9 4.27 17 0.0158 0.63 7 9.5 0.33 7 1.8422 13.48 10 4.34 10 0.0156 0.71 9 10.0 0.34 6 1.6897 12.36 11 4.35 15 0.0171 0.71 5 10.3 0.34 6 1.7851 11.71 12 4.37 14 0.0159 0.46 6 8.9 0.34 10 2.0014 12.46 13 4.44 17 0.0164 0.64 8 9.8 0.33 7 1.8197 12.18 14 4.47 16 0.0157 0.56 9 10.4 0.34 4 1.6638 13.16 15 4.61 14 0.0200 0.91 9 8.1 0.32 5 1.6828 12.93 16 4.82 16 0.0176 0.67 8 12.0 0.37 5 1.6877 14.10 17 5.11 17 0.0142 0.41 10 12.4 0.38 7 2.0990 18.98 18 5.16 20 0.0188 0.73 11 9.8 0.34 8 1.8444 12.31 19 5.20 16 0.0206 0.67 8 9.9 0.33 9 1.9563 12.89 20 5.51 25 0.0225 0.70 6 11.9 0.33 4 1.8066 12.21 Ave 4.27 14 0.0159 0.62 7 9.6 0.33 6 1.7652 12.90 +/- 0.69 4 0.0030 0.14 2 1.3 0.02 2 0.1299 1.54 Min 2.84 6 0.0096 0.34 5 7.7 0.30 4 1.5578 11.71 Max 5.51 25 0.0225 0.91 11 12.4 0.38 10 2.0990 18.98 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB3 LEU 17 - HA2 GLY 78 5.50 12 0.11 0.24 ++*++++ + ++ ++ peak 82 Upper QD2 LEU 17 - HA2 GLY 78 3.79 12 0.39 0.72 +++++*+ + ++ ++ peak 3786 Upper HB3 ASN 19 - HB VAL 75 4.06 15 0.19 0.37 +++ +++++ +*+ ++ ++ peak 125 Upper H PHE 21 - QG1 VAL 75 4.31 10 0.07 0.17 + + * ++ +++ ++ peak 501 Upper HA ILE 42 - QG1 VAL 75 3.83 9 0.18 0.46 + + + ++ ++ +* peak 2793 Upper H VAL 43 - HB VAL 75 4.89 13 0.23 0.38 ++++++ ++ +++ +* peak 2781 Upper HG LEU 47 - H PHE 50 4.95 10 0.08 0.18 * + + + + +++++ peak 1734 Upper HG LEU 47 - HB3 PHE 50 5.50 6 0.06 0.15 + + +++ * peak 2241 Upper QD2 LEU 47 - HB3 PHE 50 5.50 10 0.10 0.21 + + * + + +++++ peak 4421 Upper H ARG 58 - QD1 LEU 59 5.50 7 0.06 0.18 +* + +++ + peak 2174 Upper HB3 LYS 114 - H THR 115 3.56 9 0.10 0.46 +++ +++ + + * peak 544 VdW HA ASP 28 - CD PRO 29 2.60 19 0.27 0.30 ++++++++*+++++++ +++ VdW O LEU 36 - CB ASP 37 2.90 20 0.27 0.38 ++++++++++++++++*+++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++++++++++*+++++++ VdW N VAL 75 - CG1 VAL 75 2.85 13 0.16 0.24 +++++* ++ +++ ++ VdW CG2 VAL 75 - C VAL 75 2.90 13 0.21 0.33 +++++* ++ +++ ++ VdW O ASN 120 - C LYS 121 2.80 20 0.30 0.34 ++++++++++*+++++++++ Angle PSI VAL 34 -51.00 -31.00 19 6.61 9.37 +++++++++++++++* +++ Angle PSI MET 35 -35.00 -15.00 20 10.48 12.89 ++++++++++++++++++*+ Angle PHI LEU 36 -115.00 -83.00 20 8.71 10.16 +++++++++++++++++++* Angle PSI LEU 36 -34.00 10.00 20 12.78 18.98 ++++++++++++++++*+++ Angle PSI ASN 120 -9.00 11.00 8 4.57 6.02 + +* + ++ + + 11 violated distance constraints. 6 violated van der Waals constraints. 5 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.53 +/- 0.12 A (0.38..0.84 A; 20 structures) Average heavy atom RMSD to mean : 1.06 +/- 0.11 A (0.91..1.40 A; 20 structures)