Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.68 2 0.0101 0.30 5 9.5 0.30 1 1.0553 8.25 2 2.84 6 0.0121 0.36 6 9.4 0.30 1 0.9136 5.46 3 2.85 3 0.0106 0.29 5 9.8 0.30 1 1.1080 6.22 4 3.14 2 0.0123 0.60 9 8.4 0.30 3 1.0554 6.41 5 3.22 5 0.0113 0.28 9 9.8 0.30 1 0.9887 6.03 6 3.28 2 0.0103 0.34 9 10.7 0.31 1 1.0410 5.71 7 3.41 5 0.0145 0.60 5 9.5 0.36 2 1.0684 7.89 8 3.42 4 0.0117 0.27 8 10.9 0.30 1 0.9557 5.17 9 3.55 3 0.0111 0.38 10 9.8 0.41 2 1.1510 8.56 10 3.56 4 0.0122 0.28 9 11.2 0.30 2 1.1402 8.30 11 3.70 5 0.0144 0.46 6 11.5 0.30 2 1.0977 6.20 12 3.70 4 0.0107 0.25 7 12.0 0.31 1 0.9842 7.21 13 3.73 5 0.0146 0.57 8 9.9 0.30 2 1.1633 7.85 14 3.75 8 0.0144 0.37 5 10.7 0.30 3 1.1134 8.35 15 3.94 5 0.0113 0.29 10 12.2 0.30 1 0.8311 5.51 16 3.99 5 0.0126 0.30 10 12.2 0.30 4 1.5396 10.65 17 4.23 5 0.0111 0.28 12 12.6 0.38 1 0.8851 6.09 18 4.32 6 0.0139 0.38 10 11.6 0.45 3 1.0273 6.11 19 4.33 5 0.0136 0.37 9 13.9 0.30 3 1.1294 8.26 20 4.57 10 0.0155 0.44 8 12.6 0.33 2 1.1499 7.00 Ave 3.61 5 0.0124 0.37 8 10.9 0.32 2 1.0699 7.06 +/- 0.51 2 0.0016 0.11 2 1.4 0.04 1 0.1415 1.37 Min 2.68 2 0.0101 0.25 5 8.4 0.30 1 0.8311 5.17 Max 4.57 10 0.0155 0.60 12 13.9 0.45 4 1.5396 10.65 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QG1 VAL 43 - H VAL 75 4.78 9 0.14 0.24 + ++ + + +*+ + peak 2946 Upper QG2 THR 46 - H LEU 47 3.41 16 0.26 0.46 +++ + ++++*+ ++++++ peak 3337 Upper QG2 THR 46 - H ASP 106 5.50 16 0.25 0.37 +++ + ++++*+ ++++++ peak 1988 Upper H ASN 107 - H SER 108 3.77 10 0.20 0.37 ++++ ++++ *+ peak 603 VdW HA ASP 28 - CD PRO 29 2.60 19 0.27 0.31 +++++++++++*+++ ++++ VdW CG2 ILE 32 - C ILE 32 2.90 16 0.21 0.29 +++ ++++*+ + ++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++*++++++++++++ VdW N VAL 43 - CG2 VAL 43 2.85 11 0.13 0.25 + +++ + + + +++ * VdW CB TYR 60 - CD PRO 61 3.20 6 0.10 0.44 + + + + +* VdW CG MET 117 - C MET 117 2.90 7 0.09 0.24 +++ + + * + VdW HA ASP 123 - CD PRO 124 2.60 6 0.12 0.30 * + + + ++ VdW CG PHE 143 - C PHE 143 2.90 8 0.10 0.22 * +++ + + ++ VdW CG2 ILE 144 - C ILE 144 2.90 15 0.25 0.30 ++ ++++++ *++ ++++ VdW O HIS 167 - C VAL 168 2.80 7 0.08 0.24 + * + +++ + Angle PSI THR 39 120.00 150.00 16 6.64 10.65 + ++++ ++++++ *++++ Angle PSI LEU 47 94.00 144.00 10 5.12 8.30 + + ++*+ + +++ 4 violated distance constraints. 10 violated van der Waals constraints. 2 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.74 +/- 0.09 A (0.54..0.90 A; 20 structures) Average heavy atom RMSD to mean : 1.29 +/- 0.09 A (1.15..1.45 A; 20 structures)