Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.22 3 0.0198 0.37 12 16.9 0.33 5 1.5876 8.23 2 6.32 5 0.0224 0.53 13 15.7 0.32 5 1.5486 7.85 3 6.53 5 0.0214 0.46 12 16.4 0.34 4 1.6221 10.67 4 7.14 5 0.0239 0.46 13 17.1 0.35 7 1.6770 8.85 5 7.20 4 0.0229 0.48 15 15.7 0.34 7 1.9239 11.18 6 7.33 7 0.0246 0.40 15 17.5 0.32 4 1.5267 8.27 7 7.40 3 0.0243 0.50 15 15.1 0.45 5 1.8693 12.19 8 7.53 6 0.0261 0.52 17 17.5 0.33 4 1.4808 8.55 9 7.68 8 0.0259 0.55 13 17.7 0.32 5 1.7182 10.40 10 7.75 7 0.0292 0.87 14 16.3 0.33 1 1.5097 10.39 11 7.84 5 0.0248 0.47 17 18.5 0.33 6 1.6595 9.43 12 8.01 6 0.0289 1.03 9 17.9 0.32 4 1.6522 9.90 13 8.39 7 0.0259 0.46 16 19.8 0.36 7 1.7252 7.59 14 8.41 6 0.0254 0.59 17 19.3 0.33 8 1.9198 10.24 15 8.50 10 0.0293 0.71 14 17.8 0.35 6 1.6362 8.83 16 8.59 8 0.0276 0.63 16 18.8 0.33 4 1.6133 6.34 17 8.65 6 0.0272 0.53 18 19.7 0.35 5 1.5561 7.74 18 8.69 6 0.0277 0.76 16 18.3 0.36 7 1.7504 9.87 19 8.70 5 0.0265 0.97 16 18.7 0.40 5 1.8152 11.47 20 8.73 5 0.0291 0.84 17 18.9 0.33 3 1.6731 10.14 Ave 7.78 6 0.0256 0.61 15 17.7 0.34 5 1.6733 9.41 +/- 0.79 2 0.0026 0.19 2 1.3 0.03 2 0.1271 1.46 Min 6.22 3 0.0198 0.37 9 15.1 0.32 1 1.4808 6.34 Max 8.73 10 0.0293 1.03 18 19.8 0.45 8 1.9239 12.19 Cut 0.30 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA ILE 42 - HB VAL 43 5.29 8 0.14 0.35 * + +++ +++ peak 2937 Upper H PHE 50 - QD1 ILE 63 4.39 6 0.28 0.47 ++ + + + * peak 1730 Upper QD1 ILE 63 - QG1 VAL 64 4.44 8 0.17 0.33 + + ++ +* + + peak 2658 VdW HA ASP 28 - CD PRO 29 2.60 19 0.28 0.31 +++++++++*++++ +++++ VdW O ASN 33 - CA ASP 37 2.90 6 0.16 0.27 +++ + * + VdW O LEU 36 - CB ASP 37 2.90 8 0.14 0.30 +++ + * + + + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++++++++++++++* VdW CG2 ILE 42 - C ILE 42 2.90 20 0.32 0.33 ++++*+++++++++++++++ VdW N TYR 60 - HD2 PRO 61 2.45 16 0.22 0.35 ++*++ + ++++ ++++++ VdW CB TYR 60 - CD PRO 61 3.20 16 0.23 0.31 +++ + ++++++*+ ++++ VdW CG2 ILE 63 - C ILE 63 2.90 8 0.18 0.33 + + + ++ + * + VdW CG1 VAL 64 - C VAL 64 2.90 6 0.09 0.33 + * + + + + VdW N VAL 79 - CG2 VAL 79 2.85 8 0.09 0.24 ++ ++++ +* VdW CG1 VAL 79 - O VAL 79 2.90 7 0.13 0.33 + +* + ++ + VdW CG2 ILE 119 - C ILE 119 2.90 11 0.21 0.33 + + + + + +*++++ VdW CG TRP 135 - C TRP 135 2.90 9 0.15 0.26 +* + + +++ + + VdW CG2 ILE 144 - C ILE 144 2.90 17 0.26 0.32 + ++ +*+++++++++ +++ Angle PHI ILE 32 -73.00 -53.00 6 2.55 7.29 ++ + * + + Angle PHI VAL 34 -81.00 -61.00 10 5.21 9.43 ++++ + * ++ ++ Angle PSI THR 39 120.00 150.00 11 4.63 7.19 + ++ ++ + + ++ *+ Angle PSI LEU 47 94.00 144.00 19 8.84 11.47 +++++++++++++++ ++*+ Angle PHI VAL 64 -148.00 -124.00 9 4.48 6.53 ++* + +++ + + Angle PSI ASN 86 -49.00 -29.00 6 4.36 6.31 + * + + + + Angle PSI MET 117 113.00 151.00 7 3.30 5.84 + ++ ++* + 3 violated distance constraints. 7 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.95 +/- 0.26 A (0.66..1.87 A; 20 structures) Average heavy atom RMSD to mean : 1.48 +/- 0.31 A (1.19..2.43 A; 20 structures)