Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 43.40 1 0.0706 1.17 39 36.4 0.35 18 2.7322 14.92 2 44.28 5 0.0707 1.17 38 35.8 0.41 17 2.9767 12.68 3 44.48 3 0.0701 1.34 34 35.5 0.48 31 3.4443 17.34 4 44.53 4 0.0699 1.18 40 37.0 0.38 29 3.6488 15.93 5 44.79 5 0.0721 1.23 29 36.6 0.35 25 3.0674 12.14 6 45.02 4 0.0713 1.27 35 36.9 0.50 27 3.0775 10.49 7 45.30 4 0.0719 1.40 36 36.0 0.44 21 3.2276 15.64 8 45.47 5 0.0716 1.17 34 39.7 0.45 20 3.0507 13.65 9 45.57 3 0.0712 1.05 34 36.8 0.47 27 3.4975 16.69 10 46.80 4 0.0735 1.24 31 37.3 0.38 25 3.2684 15.31 11 46.96 3 0.0734 1.03 31 36.3 0.44 26 3.4232 14.58 12 47.22 4 0.0735 1.22 34 36.7 0.36 27 3.2948 12.39 13 47.85 3 0.0764 1.17 31 33.3 0.33 21 3.0040 12.25 14 47.95 4 0.0746 1.29 34 35.7 0.42 23 3.3886 19.82 15 47.97 5 0.0750 1.22 32 38.0 0.37 23 3.0571 11.61 16 49.03 4 0.0753 1.28 34 39.0 0.40 25 3.3398 15.07 17 49.14 8 0.0760 1.33 30 38.0 0.36 27 3.3032 14.47 18 49.38 5 0.0755 1.31 35 38.8 0.40 22 3.1149 19.55 19 49.57 2 0.0759 1.24 29 39.1 0.41 20 3.2316 13.37 20 49.75 5 0.0757 1.20 39 39.7 0.39 20 2.9225 14.55 Ave 46.72 4 0.0732 1.23 34 37.1 0.40 24 3.2035 14.62 +/- 1.98 1 0.0022 0.09 3 1.6 0.04 4 0.2176 2.40 Min 43.40 1 0.0699 1.03 29 33.3 0.33 17 2.7322 10.49 Max 49.75 8 0.0764 1.40 40 39.7 0.50 31 3.6488 19.82 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QB ALA 45 - QG2 THR 46 2.83 13 0.89 1.08 +++++++++++ * + peak 289 Upper H ILE 119 - HA ASN 120 3.82 20 1.14 1.24 +++++++++*++++++++++ peak 767 Upper HA PHE 147 - QE PHE 147 3.62 8 0.89 1.00 + * ++++ ++ peak 214 Upper H LYS 149 - HB ILE 150 3.30 6 0.89 0.92 * + + + + + peak 1845 VdW CA LEU 15 - CD1 LEU 15 3.00 9 0.16 0.27 ++ + *+ +++ + VdW HA LEU 15 - CD1 LEU 15 2.60 9 0.23 0.38 ++ + ++ +++ * VdW CB LEU 15 - H GLN 16 2.55 9 0.11 0.32 ++ + +* +++ + VdW HB3 LEU 17 - H HIS 18 1.95 6 0.15 0.33 ++ * + + + VdW HA ASP 28 - CD PRO 29 2.60 16 0.25 0.31 +++++*++ + +++ + +++ VdW N VAL 31 - CG2 VAL 31 2.85 6 0.08 0.23 ++ + +*+ VdW H VAL 31 - CG2 VAL 31 2.55 6 0.09 0.28 ++ + +*+ VdW CG2 ILE 32 - CD1 ILE 32 3.00 20 0.27 0.31 +++++++++++++++++++* VdW O ASN 33 - CA ASP 37 2.90 11 0.18 0.29 + *++++ + ++ + + VdW N VAL 34 - CG2 VAL 34 2.85 9 0.12 0.24 + + + ++ * + ++ VdW H VAL 34 - CG2 VAL 34 2.55 9 0.18 0.36 + + + ++ + + *+ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++++++++++++*+++++ VdW CD1 ILE 42 - C ILE 42 3.10 6 0.10 0.28 + + + + + * VdW CG1 VAL 43 - C VAL 43 2.90 19 0.30 0.33 + ++++++++++++++*+++ VdW O THR 46 - HD3 PRO 48 2.30 6 0.17 0.28 * + + ++ + VdW N TYR 60 - HD2 PRO 61 2.45 7 0.14 0.30 + + * + + + + VdW CB TYR 60 - CD PRO 61 3.20 14 0.22 0.38 ++++ * ++ ++ +++ + + VdW C TYR 60 - H CYS 62 2.45 7 0.11 0.37 + + *+ ++ + VdW HG13 ILE 63 - N VAL 64 2.45 12 0.18 0.37 + +++++ + +* +++ VdW HA VAL 64 - CD PRO 65 2.60 7 0.16 0.22 + ++ + *++ VdW CG2 VAL 64 - C VAL 64 2.90 10 0.20 0.32 + +++++++ * + VdW C VAL 71 - HD2 HIS 72 2.50 10 0.19 0.24 +++ +++ + + *+ VdW N HIS 72 - CD2 HIS 72 3.05 12 0.24 0.41 * +++++++ ++ ++ VdW N ILE 102 - CG2 ILE 102 2.85 7 0.16 0.23 ++ +++ + * VdW CG2 ILE 102 - CD1 ILE 102 3.00 6 0.17 0.23 +++ * + + VdW CG1 ILE 102 - C ILE 102 2.90 16 0.23 0.32 ++ ++++++++ +++* ++ VdW HG12 ILE 102 - C ILE 102 2.50 7 0.16 0.30 +* +++ + + VdW HG12 ILE 102 - N VAL 103 2.45 17 0.24 0.34 +* ++++++++ +++++ ++ VdW CD1 ILE 102 - C ILE 102 3.10 6 0.15 0.25 + + *+ ++ VdW CG1 VAL 103 - C VAL 103 2.90 6 0.09 0.32 + ++* + + VdW CG2 ILE 119 - C ILE 119 2.90 15 0.24 0.33 ++ ++* +++++ +++++ VdW O ASN 120 - C LYS 121 2.80 7 0.17 0.37 + * + + + + + VdW CG2 ILE 144 - C ILE 144 2.90 19 0.29 0.33 ++*++++ ++++++++++++ VdW CG2 ILE 150 - C ILE 150 2.90 20 0.33 0.33 *+++++++++++++++++++ Angle PSI VAL 20 124.00 144.00 6 3.52 9.89 +*+ ++ + Angle PHI PHE 21 -129.00 -95.00 8 4.26 11.52 +* + +++ ++ Angle PHI VAL 31 -76.00 -56.00 17 7.78 14.55 ++++++++++ +++ ++ +* Angle PHI VAL 34 -81.00 -61.00 9 5.69 15.07 + ++ +++++* Angle PSI VAL 34 -51.00 -31.00 6 3.80 10.07 + *+ + + + Angle PHI LEU 36 -115.00 -83.00 7 4.26 7.35 + + + + * + + Angle PSI THR 39 120.00 150.00 11 4.60 8.31 + *++ +++ ++ ++ Angle PSI PRO 40 116.00 150.00 20 7.36 9.74 +++*++++++++++++++++ Angle PHI ILE 42 -128.00 -98.00 9 4.84 8.92 + + * ++++ ++ Angle PHI VAL 43 -130.00 -110.00 11 5.08 11.86 ++++++ ++ + * + Angle PSI VAL 43 120.00 146.00 19 9.76 13.65 +++++++*++++++++ +++ Angle PHI SER 44 -115.00 -77.00 17 8.72 15.31 +++++++++*++ +++ ++ Angle PSI ALA 45 131.00 157.00 11 5.00 8.88 +++ +++++ +* + Angle PSI LEU 47 94.00 144.00 10 4.67 8.77 + +++ + +*+ ++ Angle PHI VAL 71 -144.00 -114.00 8 4.30 9.00 +++* + + + + Angle PHI ASP 82 -77.00 -57.00 12 5.65 10.67 + + +++ *+ ++ ++ + Angle PSI ASN 86 -49.00 -29.00 6 3.80 9.96 + + ++ + * Angle PSI VAL 98 130.00 160.00 7 4.62 7.70 + ++ +* + + Angle PSI GLU 105 -55.00 -35.00 8 4.62 7.70 ++++ * + ++ Angle PHI LYS 110 -109.00 -67.00 12 6.58 14.09 ++ + ++ *+++ + ++ Angle PSI MET 117 113.00 151.00 14 6.46 15.93 ++*++ +++++ ++ + + Angle PHI TRP 118 -103.00 -65.00 13 7.17 14.41 ++*++ + ++ ++++ + Angle PSI TRP 118 113.00 153.00 9 4.16 12.26 ++ * + ++++ + Angle PHI ILE 119 -78.00 -50.00 20 12.48 19.82 +++++++++++++*++++++ Angle PHI ASN 120 -107.00 -79.00 6 2.44 7.84 + ++ * ++ Angle PSI TRP 135 -52.00 -32.00 10 5.64 12.58 + ++ ++*+ +++ Angle PSI LYS 136 -49.00 -29.00 6 4.46 11.95 +* + + ++ Angle PSI ILE 144 -54.00 -34.00 12 5.09 9.82 *+ ++++++++++ Angle PHI LYS 149 -74.00 -54.00 20 6.82 9.16 +++++++++++*++++++++ 4 violated distance constraints. 34 violated van der Waals constraints. 29 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 4.81 +/- 1.60 A (2.38..8.76 A; 20 structures) Average heavy atom RMSD to mean : 5.14 +/- 1.55 A (2.86..8.98 A; 20 structures)