Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.46 8 0.0129 0.29 5 9.9 0.25 1 1.1234 6.05 2 2.65 10 0.0162 0.48 4 9.9 0.22 2 1.0250 5.19 3 2.70 8 0.0121 0.30 7 9.4 0.31 2 0.8863 6.29 4 2.99 14 0.0158 0.30 6 10.1 0.30 2 1.1145 6.44 5 3.09 7 0.0167 0.57 5 10.4 0.30 2 1.2586 7.11 6 3.39 22 0.0201 0.48 4 11.5 0.30 3 1.0926 6.11 7 3.48 9 0.0145 0.48 9 11.5 0.30 4 1.1736 6.65 8 3.54 9 0.0140 0.27 8 12.5 0.51 1 1.2553 9.41 9 3.84 19 0.0231 0.55 5 11.3 0.30 6 1.4813 7.25 10 3.84 20 0.0198 0.35 8 13.0 0.31 3 1.1510 5.35 11 4.51 24 0.0233 0.64 9 13.9 0.32 5 1.2445 6.22 12 4.53 17 0.0280 0.55 3 11.6 0.29 3 1.2386 6.00 13 4.57 20 0.0288 0.56 6 10.9 0.31 3 1.1131 6.85 14 4.58 18 0.0186 0.46 9 13.5 0.33 7 1.7062 7.76 15 4.60 17 0.0209 0.55 9 13.1 0.37 4 1.4225 7.25 16 4.69 19 0.0226 0.47 7 14.0 0.31 1 1.2965 7.57 17 4.73 27 0.0277 0.49 7 12.3 0.29 3 1.2254 6.46 18 4.76 25 0.0205 0.35 6 14.1 0.30 9 1.8059 7.46 19 4.80 23 0.0241 0.69 8 13.1 0.30 6 1.6543 9.31 20 5.09 20 0.0231 0.54 10 14.2 0.51 1 1.1472 5.08 Ave 3.94 17 0.0201 0.47 7 12.0 0.32 3 1.2708 6.79 +/- 0.82 6 0.0049 0.12 2 1.5 0.07 2 0.2286 1.14 Min 2.46 7 0.0121 0.27 3 9.4 0.22 1 0.8863 5.08 Max 5.09 27 0.0288 0.69 10 14.2 0.51 9 1.8059 9.41 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H VAL 22 - QG2 VAL 75 4.16 16 0.21 0.37 ++++++ +++++*+ ++ + peak 1502 Upper QG1 VAL 34 - HB3 MET 35 4.29 9 0.11 0.39 + ++ + + ++ + * peak 1470 Upper QB ALA 45 - HA VAL 75 4.31 15 0.15 0.28 ++++++ +*+ +++ +++ peak 291 Upper HG LEU 47 - H PHE 50 4.17 7 0.17 0.69 ++ + + + + * peak 1734 Upper QD1 LEU 47 - QG1 VAL 71 3.89 8 0.08 0.26 + + ++++ * + peak 1767 Upper QD PHE 50 - HB VAL 71 3.56 7 0.10 0.42 + + ++++ * peak 175 Upper QG1 VAL 75 - HB VAL 113 3.57 8 0.08 0.22 + ++ ++* ++ peak 857 Upper QG1 VAL 79 - H GLU 83 4.50 6 0.07 0.19 + + + ++ * peak 170 Upper H VAL 103 - HG2 ARG 104 4.67 14 0.14 0.22 ++++ ++ ++ *+++ + + peak 1118 VdW N VAL 34 - CG2 VAL 34 2.85 9 0.10 0.24 + ++ + + ++ * + VdW H VAL 34 - CG2 VAL 34 2.55 9 0.12 0.29 + ++ + + ++ * + VdW HA THR 39 - CD PRO 40 2.60 16 0.24 0.30 ++ +*+++ ++ ++++ +++ VdW CD1 LEU 47 - C LEU 47 3.10 6 0.08 0.30 +* + + + + VdW HA VAL 64 - CD PRO 65 2.60 7 0.16 0.24 + ++ *+++ VdW CG1 VAL 64 - C VAL 64 2.90 10 0.15 0.33 +++++* ++++ VdW CG1 VAL 71 - C VAL 71 2.90 6 0.15 0.28 ++ + + * + VdW CG2 VAL 75 - C VAL 75 2.90 8 0.16 0.26 + ++* +++ + Angle PSI LEU 47 94.00 144.00 6 3.99 6.41 + ++ + +* Angle PSI PRO 48 136.00 156.00 6 2.31 6.10 ++ + + + * Angle PHI ILE 63 -151.00 -129.00 6 3.40 9.31 + +++ +* Angle PSI GLY 101 123.00 153.00 12 5.31 6.89 + +++ + +++++ + * Angle PHI ILE 102 -140.00 -120.00 15 5.81 7.76 ++++++ + +++*+ +++ 9 violated distance constraints. 5 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 4.55 +/- 1.52 A (3.12..7.96 A) Average heavy atom RMSD to mean : 5.12 +/- 1.51 A (3.68..8.45 A)