Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.51 9 0.0184 0.50 11 14.0 0.40 3 1.2702 7.01 2 5.61 13 0.0201 0.49 7 13.5 0.30 5 1.6521 9.06 3 5.72 10 0.0194 0.44 8 13.3 0.30 6 1.8903 15.34 4 5.78 13 0.0204 0.51 9 13.9 0.31 1 1.3842 7.51 5 6.26 14 0.0211 0.59 8 14.1 0.38 4 1.6004 14.34 6 6.35 16 0.0214 0.44 9 15.0 0.29 4 1.6689 9.80 7 6.52 16 0.0207 0.50 8 16.0 0.31 5 1.9767 15.62 8 6.62 13 0.0183 0.47 12 16.1 0.38 6 1.9216 13.75 9 7.00 12 0.0195 0.49 13 17.3 0.42 5 1.8155 16.24 10 7.02 15 0.0214 0.52 12 15.6 0.34 7 1.9153 14.88 11 7.06 17 0.0238 0.67 9 15.6 0.29 6 1.8020 10.27 12 7.09 11 0.0191 0.49 11 17.0 0.40 6 1.9030 14.18 13 7.22 16 0.0213 0.63 8 16.2 0.29 10 2.1700 16.35 14 7.25 15 0.0212 0.48 11 15.7 0.36 7 1.9792 16.62 15 7.26 16 0.0219 0.58 12 15.6 0.30 9 2.0095 13.38 16 7.37 13 0.0240 0.78 11 16.2 0.30 6 1.6457 9.26 17 7.65 17 0.0226 0.54 12 17.0 0.47 6 1.6140 9.04 18 7.68 23 0.0238 0.48 13 16.9 0.30 5 1.6411 8.56 19 7.74 16 0.0230 0.55 12 17.5 0.30 5 1.8938 13.90 20 7.99 15 0.0226 0.68 13 18.2 0.41 5 1.6865 12.82 Ave 6.84 15 0.0212 0.54 10 15.7 0.34 6 1.7720 12.40 +/- 0.74 3 0.0017 0.09 2 1.4 0.05 2 0.2137 3.14 Min 5.51 9 0.0183 0.44 7 13.3 0.29 1 1.2702 7.01 Max 7.99 23 0.0240 0.78 13 18.2 0.47 10 2.1700 16.62 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QB HIS 18 - QQG VAL 79 3.94 8 0.11 0.33 ++ + +* + ++ peak 102 Upper HA ILE 42 - QQG VAL 75 3.99 8 0.19 0.26 ++ ++ + + * + peak 2793 Upper QD1 ILE 42 - H VAL 43 4.54 19 0.39 0.49 +*++++++++++ +++++++ peak 3258 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.50 0.63 ++++++++++++*+++++++ peak 2946 Upper H THR 46 - HB THR 46 3.40 19 0.26 0.30 +++++++++++++ *+++++ peak 3541 Upper HB THR 46 - QQG VAL 103 3.76 7 0.19 0.25 + + + + +* + peak 3043 Upper QG2 THR 46 - H LEU 47 3.23 20 0.34 0.46 ++++++++++++*+++++++ peak 3337 Upper QG2 THR 46 - H ASP 106 5.50 20 0.41 0.44 +++++++++*++++++++++ peak 1988 Upper HA ARG 54 - HD1 TRP 130 3.88 6 0.12 0.50 * + + +++ peak 312 Upper H ASN 107 - H SER 108 3.77 14 0.27 0.43 + ++++++ ++ ++ +* + peak 603 Upper QE LYS 141 - HA ILE 144 4.19 15 0.22 0.28 ++ + *++++++++ + ++ peak 2844 VdW HA ASP 28 - CD PRO 29 2.60 20 0.29 0.31 +++++++++*++++++++++ VdW CG2 ILE 32 - C ILE 32 2.90 7 0.10 0.28 + * + ++ ++ VdW O LEU 36 - CB ASP 37 2.90 10 0.19 0.38 + * ++++ ++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++*+++++++++++++++++ VdW N VAL 43 - CG2 VAL 43 2.85 17 0.22 0.25 *+++++ ++++ +++++++ VdW H TYR 60 - HD2 PRO 61 1.95 6 0.11 0.42 + +* + + + VdW CB TYR 60 - CD PRO 61 3.20 7 0.14 0.47 + ++ + + * + VdW CG MET 117 - C MET 117 2.90 9 0.11 0.24 + + ++ + +* ++ VdW O ASN 120 - C LYS 121 2.80 13 0.20 0.28 ++ + ++ + ++*++++ VdW HA ASP 123 - CD PRO 124 2.60 11 0.18 0.28 + +++ + + +++*+ VdW CG TRP 135 - C TRP 135 2.90 7 0.11 0.26 + * ++ +++ VdW CG2 ILE 144 - C ILE 144 2.90 20 0.26 0.28 +++++++++++++++++++* Angle PHI VAL 34 -81.00 -61.00 6 4.06 7.08 + ++ + * + Angle PSI VAL 34 -51.00 -31.00 7 4.10 6.98 * + ++ ++ + Angle PSI MET 35 -35.00 -15.00 9 4.85 10.54 + ++++ *+ + + Angle PSI LEU 36 -34.00 10.00 10 7.83 16.62 + + ++++ ++*+ Angle PSI THR 39 120.00 150.00 17 7.96 13.90 ++ +++++++++++++*+ Angle PSI LEU 47 94.00 144.00 20 7.63 9.65 +++++*++++++++++++++ Angle PSI PHE 143 -53.00 -33.00 8 4.07 7.00 + * + + ++ ++ 11 violated distance constraints. 7 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.67 +/- 0.12 A (0.51..0.97 A; 20 structures) Average heavy atom RMSD to mean : 1.24 +/- 0.09 A (1.09..1.44 A; 20 structures)