Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 55.08 4 0.0731 1.12 43 42.1 0.58 30 3.3604 13.56 2 55.32 3 0.0743 1.13 29 39.3 0.39 28 3.5567 18.33 3 55.68 4 0.0734 1.09 38 42.4 0.39 36 3.7515 14.91 4 56.02 4 0.0743 1.37 40 39.5 0.41 30 3.6358 13.45 5 56.23 5 0.0746 1.18 37 37.2 0.39 30 3.7610 14.93 6 56.74 3 0.0696 1.03 40 44.6 0.64 41 5.0559 22.40 7 57.61 3 0.0741 1.12 41 42.3 0.47 32 3.7845 16.80 8 58.31 4 0.0732 1.11 43 41.7 0.41 40 4.6074 20.83 9 58.32 4 0.0745 1.18 43 44.5 0.50 28 3.7441 15.18 10 58.48 3 0.0736 1.23 36 44.8 0.39 40 4.6148 21.30 11 58.75 2 0.0729 1.09 32 41.3 0.34 41 5.4519 32.22 12 58.79 3 0.0741 1.16 43 40.9 0.47 37 4.6394 26.09 13 59.36 4 0.0764 1.13 49 42.2 0.40 32 3.7456 15.06 14 59.50 7 0.0746 1.19 46 43.4 0.59 32 4.0116 14.97 15 59.56 5 0.0759 1.21 45 43.7 0.47 30 3.8513 16.62 16 59.63 4 0.0725 1.16 49 44.0 0.75 34 4.3913 22.62 17 59.94 4 0.0763 1.14 43 43.6 0.48 26 3.6306 16.57 18 60.18 4 0.0740 1.11 54 43.3 0.49 30 4.4241 21.03 19 60.63 4 0.0750 1.10 53 48.0 0.59 32 3.8925 17.67 20 60.74 6 0.0766 1.27 48 43.6 0.39 35 3.9991 15.57 Ave 58.24 4 0.0741 1.16 43 42.6 0.48 33 4.0955 18.51 +/- 1.77 1 0.0015 0.07 6 2.3 0.10 4 0.5354 4.63 Min 55.08 2 0.0696 1.03 29 37.2 0.34 26 3.3604 13.45 Max 60.74 7 0.0766 1.37 54 48.0 0.75 41 5.4519 32.22 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB2 ASN 19 - QG2 VAL 20 3.69 14 0.91 1.23 + ++ + +* ++++++++ peak 123 Upper QG2 ILE 42 - H ALA 45 3.89 15 0.87 1.17 ++ +++ + +++++*++ + peak 2709 H ALA 45 - QG2 VAL 103 QG2 VAL 31 - QD TYR 116 QG2 VAL 31 - HZ2 TRP 135 Upper H ASN 107 - H SER 108 2.88 6 0.45 1.37 + * + + ++ peak 424 Upper H ILE 119 - HA ASN 120 3.81 20 1.13 1.19 +++++++++++++*++++++ peak 767 VdW CB LEU 17 - H HIS 18 2.55 6 0.15 0.39 + ++ +* + VdW HA ASP 28 - CD PRO 29 2.60 17 0.25 0.31 + ++++++ +*+++ +++++ VdW CG1 VAL 31 - C VAL 31 2.90 11 0.18 0.32 ++ +++ ++ +++* VdW CG2 ILE 32 - CD1 ILE 32 3.00 19 0.26 0.32 * ++++++++++++++++++ VdW O ASN 33 - CA ASP 37 2.90 13 0.21 0.34 + +*++ +++++++ + VdW O ASN 33 - HA ASP 37 2.30 7 0.16 0.39 + + * + + + + VdW N VAL 34 - CG2 VAL 34 2.85 8 0.10 0.25 +* + + + + ++ VdW H VAL 34 - CG2 VAL 34 2.55 8 0.14 0.33 +* + + + + ++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++++++*++++++++ VdW CG2 THR 39 - C THR 39 2.90 8 0.19 0.25 + * +++ + ++ VdW CG2 ILE 42 - HB3 LYS 74 2.60 12 0.21 0.33 + ++ *++ ++ + +++ VdW N VAL 43 - CG1 VAL 43 2.85 6 0.08 0.24 + + + + +* VdW N VAL 43 - CG2 VAL 43 2.85 6 0.11 0.23 + + *+ + + VdW CG2 VAL 43 - C VAL 43 2.90 7 0.11 0.33 ++ + + + +* VdW N LEU 47 - O VAL 71 2.75 13 0.24 0.39 +* + +++++++ +++ VdW CA LEU 47 - CD1 LEU 47 3.00 6 0.11 0.26 * + ++ + + VdW HB2 LEU 47 - CG2 ILE 102 2.60 8 0.15 0.32 ++ + ++++ * VdW CD1 LEU 47 - C LEU 47 3.10 8 0.14 0.31 +++ ++ +* + VdW N LEU 59 - CD1 LEU 59 3.05 6 0.10 0.31 ++* ++ + VdW O LEU 59 - C TYR 60 2.80 9 0.19 0.47 +++ + *+ + ++ VdW CB TYR 60 - CD PRO 61 3.20 14 0.25 0.46 +++ + +++++ *++++ VdW HA VAL 64 - CD PRO 65 2.60 10 0.18 0.25 + ++ * + + ++ + + VdW CG1 VAL 79 - C VAL 79 2.90 10 0.16 0.26 + + + ++ +*+++ VdW CG1 VAL 79 - O VAL 79 2.90 6 0.14 0.32 + + + +*+ VdW O SER 81 - CB GLU 85 2.90 7 0.12 0.30 + +* + + + + VdW CB GLU 94 - H TYR 95 2.55 7 0.13 0.39 + + + * ++ + VdW HA2 GLY 101 - HA ALA 112 2.00 10 0.20 0.37 +*+ ++ + + + + + VdW O ASP 106 - CB ASN 107 2.90 10 0.15 0.38 ++ +++ + + + *+ VdW CG MET 117 - C MET 117 2.90 6 0.12 0.24 * + + ++ + VdW CG2 ILE 144 - C ILE 144 2.90 18 0.25 0.33 ++++++++ +++++ ++*++ VdW CG2 ILE 150 - C ILE 150 2.90 20 0.33 0.33 +++++++++++++*++++++ Angle PHI VAL 20 -132.00 -112.00 8 4.67 20.16 + + ++*+ + + Angle PHI VAL 31 -76.00 -56.00 18 7.37 14.05 ++ +++++++++++* ++++ Angle PHI ILE 32 -73.00 -53.00 9 4.54 11.69 + *+++ ++ + + Angle PHI VAL 34 -81.00 -61.00 17 10.18 15.57 + ++++ ++++++ +++++* Angle PSI VAL 34 -51.00 -31.00 10 5.07 14.93 ++ +* + +++++ Angle PSI MET 35 -35.00 -15.00 6 3.35 6.76 ++ +* + + Angle PHI LEU 36 -115.00 -83.00 7 4.30 8.16 +++ + + *+ Angle PHI THR 39 -125.00 -97.00 7 3.77 11.57 +* + + ++ + Angle PSI THR 39 120.00 150.00 11 5.34 13.85 ++++ +*+ ++++ Angle PSI PRO 40 116.00 150.00 18 8.57 12.67 + +++++++++++*+++++ Angle PSI ILE 42 123.00 143.00 9 4.56 7.11 ++ + +*+ +++ Angle PHI VAL 43 -130.00 -110.00 10 4.91 8.34 +++ + ++++* + Angle PHI SER 44 -115.00 -77.00 20 8.84 13.44 +++++++++++++++++*++ Angle PSI SER 44 123.00 143.00 14 6.03 12.41 +* + + + ++++++ +++ Angle PSI ALA 45 131.00 157.00 15 6.61 10.59 +++ + ++ ++++++*+ + Angle PSI LEU 47 94.00 144.00 16 8.45 14.97 + ++++ +++++*++ +++ Angle PSI PRO 48 133.00 151.00 6 3.57 12.60 ++ + + * + Angle PHI ARG 52 -138.00 -98.00 7 4.42 15.45 +++ +* + + Angle PHI CYS 62 -151.00 -119.00 9 5.22 12.86 ++ +++ +*+ + Angle PHI HIS 72 -126.00 -76.00 7 3.03 8.35 ++ + * ++ + Angle PSI THR 80 159.00 179.00 7 3.18 7.72 ++ + ++ * + Angle PHI GLU 83 -78.00 -58.00 17 9.03 17.67 + +++++ + ++++++++*+ Angle PSI LEU 84 -51.00 -31.00 7 3.41 11.21 + +* + + + + Angle PSI ASN 86 -49.00 -29.00 11 6.46 12.33 + ++++ + ++ + + * Angle PHI LEU 87 -71.00 -51.00 6 3.45 7.58 + ++ + + * Angle PSI VAL 90 -57.00 -37.00 8 5.96 15.87 ++ * ++ ++ + Angle PHI GLU 91 -77.00 -57.00 6 3.45 13.88 ++ * + + + Angle PHI GLU 96 -157.00 -125.00 8 5.02 21.70 + + * +++++ Angle PSI ARG 97 115.00 135.00 14 10.79 32.22 +++++++ * ++ + +++ Angle PHI VAL 98 -133.00 -111.00 11 7.73 23.99 +++ + +* ++ + + + Angle PSI VAL 98 130.00 160.00 17 6.85 9.89 +++++ ++++ +*++++++ Angle PSI VAL 100 151.00 171.00 9 5.00 8.66 +++ ++ ++ + * Angle PSI ASP 106 -48.00 -12.00 9 7.51 21.42 ++ +++ + * + + Angle PHI SER 108 -88.00 -50.00 13 5.84 10.85 ++++++++ + + * + + Angle PHI LYS 110 -109.00 -67.00 6 3.38 11.00 ++ +* + + Angle PHI ALA 112 -119.00 -87.00 8 4.28 9.26 + ++ +++ *+ Angle PSI VAL 113 147.00 173.00 12 6.01 12.60 +++ ++++ * +++ + Angle PSI MET 117 113.00 151.00 7 3.78 17.41 + + ++ *+ + Angle PHI ILE 119 -78.00 -50.00 20 10.49 22.40 +++++*++++++++++++++ Angle PSI ILE 144 -54.00 -34.00 12 5.27 10.04 + + +* ++ + +++++ Angle PHI LYS 149 -74.00 -54.00 20 11.00 13.86 ++++++++++++++++*+++ Angle PHI CYS 153 -71.00 -51.00 6 4.25 6.15 + + + + + * 4 violated distance constraints. 42 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 2.27 +/- 0.81 A (1.45..4.25 A; 20 structures) Average heavy atom RMSD to mean : 2.85 +/- 0.75 A (2.01..4.80 A; 20 structures)