Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.15 4 0.0073 0.17 9 7.6 0.30 0 0.6709 4.71 2 2.35 10 0.0121 0.41 6 7.2 0.31 0 0.4542 3.22 3 2.63 11 0.0130 0.30 7 8.3 0.30 1 0.8907 7.24 4 2.69 12 0.0162 0.46 7 7.3 0.30 1 0.8091 6.36 5 2.77 2 0.0098 0.44 8 8.5 0.40 0 0.4581 3.96 6 2.77 12 0.0136 0.39 6 8.2 0.33 1 0.6539 5.02 7 2.97 12 0.0133 0.42 9 9.2 0.30 2 0.9250 9.29 8 3.10 16 0.0142 0.42 10 8.9 0.30 0 0.6696 4.18 9 3.14 14 0.0153 0.44 8 9.6 0.33 0 0.6036 3.77 10 3.19 12 0.0187 0.49 8 8.2 0.30 1 1.0164 6.14 11 3.22 18 0.0174 0.51 6 9.4 0.30 2 1.1019 8.37 12 3.28 17 0.0166 0.38 10 8.8 0.32 3 1.0165 6.06 13 3.42 15 0.0158 0.47 10 9.4 0.33 1 0.9438 6.24 14 3.42 9 0.0140 0.41 12 10.1 0.31 1 0.7430 5.05 15 3.43 11 0.0183 0.57 7 9.4 0.30 2 0.9289 7.93 16 3.48 16 0.0172 0.67 8 10.3 0.33 0 0.8006 4.64 17 3.49 13 0.0150 0.42 12 9.9 0.30 1 0.8589 6.36 18 3.53 16 0.0175 0.44 10 9.3 0.30 2 0.9263 6.48 19 3.66 16 0.0194 0.48 7 10.6 0.30 1 0.9013 6.21 20 3.66 19 0.0233 0.68 7 8.5 0.30 1 0.7501 6.62 Ave 3.12 13 0.0154 0.45 8 8.9 0.31 1 0.8061 5.89 +/- 0.42 4 0.0034 0.11 2 0.9 0.02 1 0.1748 1.55 Min 2.15 2 0.0073 0.17 6 7.2 0.30 0 0.4542 3.22 Max 3.66 19 0.0233 0.68 12 10.6 0.40 3 1.1019 9.29 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA PHE 21 - QG2 VAL 22 4.79 11 0.24 0.51 + +++ * ++ ++++ peak 2425 Upper HB3 LEU 47 - HB VAL 71 4.70 11 0.19 0.43 + + ++++++ +* + peak 1522 Upper HG LEU 47 - H PHE 50 4.17 6 0.07 0.27 + ++ +* + peak 1734 Upper QD1 LEU 47 - H PHE 50 5.43 6 0.04 0.14 + ++ +* + peak 1730 Upper H PHE 50 - QG2 VAL 71 3.96 11 0.11 0.23 + + ++++*+ ++ + peak 355 Upper QD1 LEU 59 - H TYR 60 5.50 8 0.07 0.16 * + + ++ ++ + peak 791 Upper QG1 VAL 71 - H HIS 72 3.87 7 0.08 0.25 + +++ + + * peak 646 Upper HA LEU 87 - HB VAL 90 3.95 6 0.07 0.46 * + ++ + + peak 2548 Upper QG2 ILE 144 - HB2 PHE 147 3.35 10 0.13 0.27 +* +++ ++ ++ + peak 2096 Upper HG3 GLU 145 - H LYS 148 5.50 7 0.07 0.16 + * + ++ + + peak 1101 VdW CG1 VAL 22 - C VAL 22 2.90 8 0.11 0.23 + +++ + +* + VdW HA ASP 28 - CD PRO 29 2.60 20 0.25 0.30 +++++++*++++++++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++*+++++++++++++++++ VdW CA LEU 47 - CD1 LEU 47 3.00 6 0.11 0.24 + ++ ++ * VdW HB3 LEU 47 - CG2 VAL 71 2.60 9 0.12 0.25 + ++*+++ + + VdW N TYR 60 - HD2 PRO 61 2.45 15 0.21 0.30 + ++ +* +++++ +++++ VdW CB TYR 60 - CD PRO 61 3.20 18 0.25 0.29 +++++++ *++++ ++++++ VdW CG2 ILE 144 - C ILE 144 2.90 8 0.22 0.32 + + + *++ + + Angle PSI ILE 144 -54.00 -34.00 6 2.14 6.36 + + ++ * + 10 violated distance constraints. 1 violated angle constraint. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.88 +/- 0.18 A (0.63..1.36 A; 20 structures) Average heavy atom RMSD to mean : 1.40 +/- 0.21 A (1.11..1.91 A; 20 structures)