Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.44 9 0.0106 0.31 7 8.7 0.33 2 0.8552 5.95 2 2.62 7 0.0100 0.23 7 9.0 0.33 1 0.8942 5.30 3 3.09 9 0.0098 0.22 13 10.0 0.30 2 1.0454 6.49 4 3.29 11 0.0109 0.20 11 11.4 0.30 0 0.7639 3.74 5 3.37 16 0.0154 0.42 7 10.6 0.30 2 1.2756 6.01 6 3.53 19 0.0177 0.47 9 10.4 0.30 2 1.2011 6.13 7 3.53 26 0.0174 0.38 6 11.2 0.31 3 1.2724 7.05 8 3.55 17 0.0153 0.42 10 10.5 0.30 2 1.2121 5.84 9 3.59 17 0.0161 0.48 11 11.0 0.31 4 1.2299 7.99 10 3.73 19 0.0166 0.30 10 10.5 0.32 4 1.3032 7.61 11 3.73 18 0.0167 0.39 8 10.8 0.32 2 1.1679 7.51 12 3.92 19 0.0176 0.42 7 11.7 0.38 3 1.2009 8.06 13 3.93 21 0.0187 0.46 9 11.1 0.33 2 1.0295 5.29 14 4.01 15 0.0156 0.43 11 11.3 0.33 4 1.4616 10.86 15 4.06 27 0.0205 0.54 6 11.4 0.33 3 1.2926 10.11 16 4.15 14 0.0138 0.29 14 13.6 0.30 3 1.1541 8.40 17 4.22 21 0.0187 0.44 10 12.1 0.33 0 1.1087 4.74 18 4.26 14 0.0158 0.32 13 12.8 0.30 4 1.3769 8.84 19 4.29 21 0.0199 0.44 10 12.3 0.30 3 1.3451 7.96 20 4.30 15 0.0182 0.56 13 11.1 0.30 4 1.3349 7.52 Ave 3.68 17 0.0158 0.39 10 11.1 0.32 3 1.1763 7.07 +/- 0.52 5 0.0031 0.10 2 1.1 0.02 1 0.1769 1.73 Min 2.44 7 0.0098 0.20 6 8.7 0.30 0 0.7639 3.74 Max 4.30 27 0.0205 0.56 14 13.6 0.38 4 1.4616 10.86 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB3 HIS 18 - QD1 LEU 84 4.69 9 0.09 0.22 + + ++ +++ * + peak 2622 Upper HE1 HIS 18 - QD1 LEU 84 4.11 7 0.05 0.17 + ++ + + * + peak 16 Upper QG2 VAL 20 - H LYS 114 4.22 19 0.17 0.25 ++++ +++++*+++++++++ peak 1204 Upper H VAL 31 - HG12 ILE 32 5.50 10 0.11 0.21 *++++ + ++ ++ peak 1441 Upper QG2 VAL 31 - HB ILE 32 5.50 8 0.08 0.24 + * ++ + + ++ peak 2668 Upper HB3 LEU 47 - HB VAL 71 5.50 8 0.08 0.18 + * ++++ ++ peak 1522 Upper QD2 LEU 59 - QG1 VAL 64 4.71 7 0.07 0.16 + *+ + + ++ peak 2193 Upper HB3 LEU 87 - QD1 LEU 87 3.00 6 0.05 0.18 ++ * + ++ peak 2175 Upper HZ2 TRP 118 - H ASP 123 4.18 6 0.07 0.19 ++ + + + * peak 544 VdW CG HIS 18 - C HIS 18 2.90 19 0.22 0.25 ++++*+++++ +++++++++ VdW HA ASP 28 - CD PRO 29 2.60 20 0.29 0.31 ++++++++++++*+++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++++++++++++++++*+ VdW CG2 ILE 102 - CD1 ILE 102 3.00 20 0.25 0.27 +++++++++++++++++*++ VdW CG2 ILE 119 - C ILE 119 2.90 19 0.26 0.29 +++++++++++++* +++++ VdW CG TRP 135 - C TRP 135 2.90 12 0.19 0.25 + ++++ + + ++ ++* VdW CG2 ILE 144 - C ILE 144 2.90 15 0.26 0.33 +*+++ ++ +++ +++++ Angle PSI CYS 62 148.00 170.00 10 4.73 10.11 + ++ ++ ++ * ++ Angle PHI ILE 63 -151.00 -129.00 6 3.72 7.85 + + + + +* Angle PHI ILE 119 -78.00 -50.00 9 3.47 7.93 ++ + ++ *++ + Angle PSI HIS 139 -37.00 5.00 6 3.22 8.58 + + ++ + * 9 violated distance constraints. 4 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 10.72 +/- 2.10 A (7.50..14.07 A) Average heavy atom RMSD to mean : 11.06 +/- 2.14 A (7.76..14.79 A)