Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 45.19 5 0.0701 1.20 21 33.5 0.41 24 3.4732 13.20 2 48.80 7 0.0745 1.21 32 34.0 0.41 18 2.7970 13.57 3 49.24 6 0.0729 1.38 38 35.8 0.39 20 3.3345 14.26 4 49.48 7 0.0730 1.47 37 37.4 0.40 22 3.1701 14.53 5 49.97 6 0.0730 1.13 32 36.7 0.38 32 3.7417 18.06 6 51.38 7 0.0758 1.26 39 39.5 0.33 20 2.8294 16.54 7 51.62 9 0.0767 1.34 32 34.6 0.44 19 3.0910 12.82 8 52.37 7 0.0762 1.26 29 38.4 0.36 24 3.6157 13.95 9 52.64 7 0.0757 1.30 38 37.9 0.35 23 3.3904 14.64 10 52.64 7 0.0746 1.28 47 40.6 0.41 21 3.2184 14.73 11 52.96 7 0.0752 1.14 46 39.9 0.42 25 3.4365 13.83 12 53.34 6 0.0746 1.23 49 40.0 0.44 25 3.5799 18.08 13 55.52 8 0.0760 1.26 42 38.1 0.39 31 4.2718 20.31 14 55.75 8 0.0741 1.15 45 43.1 0.80 18 3.5025 22.53 15 55.91 5 0.0771 1.17 44 41.7 0.43 27 3.8410 19.43 16 56.37 6 0.0785 1.22 39 42.3 0.42 23 3.1837 13.18 17 57.15 8 0.0768 1.15 42 45.6 0.37 37 4.1800 16.52 18 57.18 6 0.0788 1.44 39 38.8 0.34 34 3.9679 15.86 19 58.85 6 0.0779 1.10 46 45.4 0.50 26 3.6387 18.38 20 58.89 7 0.0780 1.31 41 45.4 0.38 31 4.4543 20.32 Ave 53.26 7 0.0755 1.25 39 39.4 0.42 25 3.5359 16.24 +/- 3.58 1 0.0021 0.10 7 3.6 0.09 5 0.4370 2.78 Min 45.19 5 0.0701 1.10 21 33.5 0.33 18 2.7970 12.82 Max 58.89 9 0.0788 1.47 49 45.6 0.80 37 4.4543 22.53 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 3.71 15 0.94 1.11 *+++ +++++++ +++ + peak 123 Upper H ALA 45 - QG2 THR 46 4.21 13 1.02 1.47 +*++ +++ + + ++++ peak 1951 Upper QD1 ILE 63 - QG1 VAL 64 3.96 11 0.85 1.05 ++ ++ + *+++ ++ peak 2658 Upper HB VAL 64 - HA PRO 65 3.83 10 0.90 1.11 ++ ++ ++ + *++ peak 1390 Upper QG1 VAL 64 - HA PRO 65 4.27 19 1.19 1.44 ++++ ++++++++++++*++ peak 3128 Upper H ILE 119 - HA ASN 120 3.82 20 1.13 1.22 +++++++*++++++++++++ peak 767 Upper H LYS 149 - HB ILE 150 3.30 17 0.91 0.94 *++++++++++++++ ++ peak 1845 VdW CA LEU 15 - CD1 LEU 15 3.00 7 0.11 0.27 + ++* + + + VdW HA LEU 15 - CD1 LEU 15 2.60 8 0.17 0.38 +++*+ + + + VdW CB LEU 15 - H GLN 16 2.55 7 0.10 0.32 + ++* + + + VdW CB LEU 17 - H HIS 18 2.55 6 0.16 0.40 ++ *++ + VdW HB2 LEU 17 - HA2 GLY 78 2.00 7 0.10 0.34 +++ ++ * + VdW N HIS 18 - CD2 HIS 18 3.05 10 0.18 0.36 ++ + + + ++ * ++ VdW HA ASP 28 - CD PRO 29 2.60 17 0.25 0.31 ++ +*+++++ +++++ +++ VdW CG2 ILE 32 - CD1 ILE 32 3.00 17 0.24 0.33 ++++++ ++*+++++ +++ VdW HG21 ILE 32 - C ILE 32 2.50 7 0.10 0.32 + * + ++++ VdW H VAL 34 - CG2 VAL 34 2.55 6 0.11 0.31 * +++ ++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++++++++++*++++ VdW CG2 THR 39 - C THR 39 2.90 10 0.21 0.31 + + ++++ ++* + VdW HA ILE 42 - O VAL 75 2.30 8 0.18 0.29 +++ +*+ ++ VdW CG2 ILE 42 - C ILE 42 2.90 15 0.25 0.33 ++*+++ +++++ ++ + + VdW N VAL 43 - CG1 VAL 43 2.85 6 0.12 0.24 + ++ + + * VdW CG1 VAL 43 - C VAL 43 2.90 7 0.11 0.33 + + + + + *+ VdW CG2 VAL 43 - C VAL 43 2.90 11 0.17 0.33 + + + ++ + ++*+ + VdW HA LEU 47 - CD PRO 48 2.60 7 0.18 0.31 ++ + * + + + VdW HG3 GLN 51 - C GLN 51 2.50 6 0.13 0.31 ++ * + + + VdW HG LEU 59 - CZ2 TRP 118 2.60 6 0.11 0.32 * + ++ ++ VdW H TYR 60 - HD2 PRO 61 1.95 9 0.16 0.43 +++ + ++ + * + VdW CB TYR 60 - CD PRO 61 3.20 13 0.27 0.60 ++++ + + ++*++ + + VdW CG2 ILE 63 - C ILE 63 2.90 16 0.25 0.33 +++*++ +++++++++ + VdW CG1 VAL 71 - C VAL 71 2.90 15 0.22 0.32 + +++ +++++ *++++ + VdW N HIS 72 - CD2 HIS 72 3.05 11 0.25 0.43 + +++ + + + +++ * VdW H HIS 72 - CD2 HIS 72 2.55 9 0.12 0.28 * ++ + + + + + + VdW CG2 VAL 75 - C VAL 75 2.90 7 0.12 0.33 + ++ + + *+ VdW CG MET 77 - C MET 77 2.90 6 0.07 0.22 ++++ * + VdW CG2 ILE 119 - C ILE 119 2.90 15 0.25 0.33 +++ + *+++++ + ++++ VdW CG TRP 135 - C TRP 135 2.90 6 0.11 0.25 ++ +* ++ VdW CG ARG 137 - C ARG 137 2.90 6 0.12 0.23 ++ + *+ + VdW CG LYS 141 - C LYS 141 2.90 6 0.07 0.24 +* + ++ + 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 PHI VAL 20 -132.00 -112.00 8 4.74 18.06 + * + + +++ + Angle PHI VAL 31 -76.00 -56.00 20 9.80 16.23 +++++++++++++*++++++ Angle PHI VAL 34 -81.00 -61.00 20 12.74 18.08 +++++++++++*++++++++ Angle PSI MET 35 -35.00 -15.00 8 4.84 12.41 ++ + + +*+ + Angle PSI THR 39 120.00 150.00 8 4.75 10.32 ++ + * + +++ Angle PSI PRO 40 116.00 150.00 20 8.41 11.85 ++++++++++++++++*+++ Angle PHI VAL 43 -130.00 -110.00 14 6.17 11.47 ++ +*+++++ + ++ + + Angle PHI SER 44 -115.00 -77.00 12 5.81 12.07 * + + ++ +++ +++ + Angle PHI ALA 45 -145.00 -125.00 7 4.52 10.74 + + ++ *++ Angle PSI ALA 45 131.00 157.00 17 8.33 13.43 ++++ ++++ *++++++++ Angle PSI THR 46 118.00 138.00 17 8.64 15.46 ++++ +++++ ++++ +*++ Angle PSI LEU 47 94.00 144.00 8 3.69 11.92 + + * + + +++ Angle PSI PRO 48 133.00 151.00 9 5.47 14.64 + ++* ++ +++ Angle PHI ILE 63 -151.00 -129.00 6 4.86 15.51 ++ + + * + Angle PHI VAL 75 -136.00 -112.00 8 4.13 12.74 ++ + ++ + * + Angle PSI SER 81 -48.00 -28.00 6 3.09 6.92 ++ ++ +* Angle PSI ASN 86 -49.00 -29.00 12 5.74 12.31 + +++ ++++++ *+ Angle PHI ASP 88 -73.00 -53.00 13 6.99 15.05 + ++ +++++ +++ + * Angle PSI VAL 98 130.00 160.00 13 6.19 10.18 ++ +++ ++*++++ + Angle PSI ILE 102 141.00 165.00 7 4.02 11.07 + ++ * +++ Angle PHI VAL 103 -130.00 -84.00 7 4.29 11.46 +* ++ + + + Angle PHI ALA 112 -119.00 -87.00 16 7.02 12.27 +++++ + + +++ +++*++ Angle PSI ALA 112 118.00 144.00 10 6.13 13.57 +*+++ + + ++ + Angle PSI MET 117 113.00 151.00 11 6.21 16.52 ++++ + +++ +* + Angle PHI TRP 118 -103.00 -65.00 11 4.74 14.29 + ++++ + ++ + +* Angle PSI TRP 118 113.00 153.00 7 3.96 15.01 + + + + *+ + Angle PHI ILE 119 -78.00 -50.00 19 12.30 22.53 +++++++++++++*++ +++ Angle PSI ILE 119 -43.00 -21.00 6 4.76 20.31 + * ++ ++ Angle PHI ASN 120 -107.00 -79.00 7 4.81 20.32 + + ++++* Angle PSI ASN 120 -9.00 11.00 8 2.99 11.46 ++ ++ ++ +* Angle PSI ILE 144 -54.00 -34.00 6 3.74 6.83 ++ + + + * Angle PHI LYS 149 -74.00 -54.00 17 5.74 6.78 +++ +++++++++*++++ 7 violated distance constraints. 34 violated van der Waals constraints. 32 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 6.52 +/- 2.67 A (3.43..14.40 A; 20 structures) Average heavy atom RMSD to mean : 6.80 +/- 2.60 A (3.95..14.75 A; 20 structures)