Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.14 3 0.0160 0.38 11 14.5 0.37 11 2.1328 12.44 2 6.14 3 0.0165 0.64 9 15.7 0.34 13 2.2160 14.34 3 6.18 5 0.0188 0.69 8 14.0 0.37 9 2.0391 12.29 4 6.70 4 0.0175 0.43 11 15.1 0.31 12 2.3040 13.66 5 6.90 5 0.0186 0.60 10 16.3 0.30 13 2.2870 13.96 6 7.42 7 0.0205 0.42 10 17.7 0.30 12 2.2396 13.64 7 7.59 5 0.0204 0.40 11 18.0 0.37 10 2.1619 14.18 8 7.90 5 0.0229 0.83 12 16.9 0.37 10 2.1745 14.21 9 8.02 4 0.0219 0.84 12 18.8 0.38 6 1.9917 13.43 10 8.09 5 0.0231 0.82 11 16.8 0.30 10 2.2644 12.96 11 8.20 4 0.0223 0.85 11 18.1 0.44 10 2.1099 12.44 12 8.46 5 0.0231 0.77 12 19.0 0.45 7 2.1498 14.50 13 8.59 5 0.0226 0.73 16 19.2 0.37 12 2.1813 14.49 14 8.71 5 0.0232 0.81 14 18.8 0.31 11 2.3223 13.38 15 9.06 7 0.0238 0.87 18 18.6 0.44 10 2.1522 13.33 16 9.08 7 0.0252 0.77 15 17.2 0.32 11 2.1188 16.02 17 9.28 9 0.0279 1.04 9 16.7 0.30 14 2.2218 11.81 18 9.31 6 0.0238 0.81 15 21.6 0.42 10 2.0114 10.43 19 9.55 10 0.0241 0.66 16 20.3 0.31 10 2.3510 13.18 20 9.62 9 0.0263 0.77 11 19.2 0.47 7 2.2656 12.79 Ave 8.05 6 0.0219 0.71 12 17.6 0.36 10 2.1848 13.37 +/- 1.13 2 0.0031 0.17 3 1.9 0.05 2 0.0984 1.16 Min 6.14 3 0.0160 0.38 8 14.0 0.30 6 1.9917 10.43 Max 9.62 10 0.0279 1.04 18 21.6 0.47 14 2.3510 16.02 Cut 0.30 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H VAL 43 - HB VAL 75 4.12 10 0.40 0.87 ++++++ *+ + + peak 2781 Upper H LYS 140 - HA LYS 141 4.73 20 0.39 0.43 ++++++++*+++++++++++ peak 1980 VdW HA ASP 28 - CD PRO 29 2.60 20 0.25 0.29 ++++++*+++++++++++++ VdW O LEU 36 - CB ASP 37 2.90 20 0.27 0.37 ++++++++++++*+++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++*++++++++++++++++ VdW HA ILE 42 - O VAL 75 2.30 9 0.14 0.28 +++ *+ ++ + + VdW HB3 TYR 60 - HD2 PRO 61 2.00 12 0.22 0.29 ++ + ++ +* ++ +++ VdW N VAL 75 - CG1 VAL 75 2.85 9 0.10 0.22 ++++++ + * + VdW CG2 VAL 75 - C VAL 75 2.90 10 0.14 0.30 ++++++ ++ * + VdW O ASN 120 - C LYS 121 2.80 19 0.34 0.47 +++++ +++++++++++++* VdW HA ASP 123 - CD PRO 124 2.60 18 0.26 0.31 ++++ ++++++++++++*+ VdW CG2 ILE 144 - C ILE 144 2.90 18 0.22 0.31 +++* +++++ +++++++++ VdW CG2 ILE 150 - C ILE 150 2.90 7 0.14 0.30 + ++ * + + + Angle PSI VAL 34 -51.00 -31.00 10 5.04 6.63 ++++++ + +* + Angle PSI MET 35 -35.00 -15.00 19 10.58 12.44 ++++++++++*+ +++++++ Angle PHI LEU 36 -115.00 -83.00 20 8.97 11.43 ++++++++++*+++++++++ Angle PSI LEU 36 -34.00 10.00 20 13.33 16.02 +++++++++++++++*++++ Angle PSI LEU 47 94.00 144.00 20 7.56 8.72 ++++++++++++++++++*+ Angle PSI CYS 62 148.00 170.00 18 6.63 9.63 ++++++++ +++++*++++ Angle PHI ILE 63 -151.00 -129.00 18 6.69 9.46 ++++++++ ++++*+++++ Angle PSI GLU 105 -54.00 -34.00 6 3.03 7.34 + + ++ *+ Angle PSI MET 117 116.00 154.00 16 5.76 7.78 +++*+++++++ ++ ++ + Angle PHI TRP 118 -129.00 -69.00 16 5.77 7.97 +++*++++ ++ +++++ + Angle PSI ASN 120 -9.00 11.00 13 5.49 7.15 ++ ++ ++++ +*++ + 2 violated distance constraints. 11 violated van der Waals constraints. 11 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.43 +/- 0.08 A (0.32..0.62 A; 20 structures) Average heavy atom RMSD to mean : 0.99 +/- 0.08 A (0.86..1.13 A; 20 structures)