Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 42.04 3 0.0666 1.19 28 34.5 0.40 25 3.1789 13.68 2 44.27 4 0.0685 1.47 35 36.2 0.37 23 3.2388 11.74 3 45.22 4 0.0694 1.45 36 36.4 0.38 22 3.1556 12.85 4 46.71 4 0.0713 1.18 33 35.4 0.45 21 3.0952 13.49 5 46.74 3 0.0699 1.46 38 39.2 0.37 27 3.1900 11.18 6 47.09 4 0.0706 1.43 31 36.6 0.37 29 3.5537 14.20 7 47.94 5 0.0708 1.56 38 39.5 0.36 26 3.4069 15.78 8 48.10 6 0.0713 1.23 41 38.8 0.37 29 3.3569 11.26 9 48.86 6 0.0741 1.24 27 34.8 0.33 25 3.4494 19.46 10 49.00 5 0.0730 1.12 38 35.2 0.39 31 3.5054 13.92 11 49.89 5 0.0722 0.99 35 38.1 0.47 34 3.9588 21.48 12 50.90 6 0.0757 1.22 23 35.0 0.33 27 3.6600 23.42 13 50.92 4 0.0739 1.19 37 40.8 0.36 26 3.3361 14.61 14 51.56 6 0.0721 1.60 50 42.0 0.43 24 3.3603 12.55 15 51.96 4 0.0750 1.16 37 42.6 0.40 24 3.4808 14.65 16 52.24 6 0.0730 1.22 44 41.8 0.43 30 3.8723 13.91 17 52.37 7 0.0764 1.51 31 38.4 0.41 22 3.3990 17.07 18 52.40 7 0.0749 1.58 45 39.3 0.41 25 3.5069 14.92 19 52.61 5 0.0759 1.23 39 39.9 0.34 27 3.3497 14.43 20 52.67 8 0.0762 1.42 39 37.7 0.36 29 3.3942 17.26 Ave 49.17 5 0.0725 1.32 36 38.1 0.39 26 3.4224 15.09 +/- 3.03 1 0.0027 0.17 6 2.5 0.04 3 0.2156 3.16 Min 42.04 3 0.0666 0.99 23 34.5 0.33 21 3.0952 11.18 Max 52.67 8 0.0764 1.60 50 42.6 0.47 34 3.9588 23.42 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA MET 35 - QE PHE 147 3.62 17 1.21 1.60 ++ ++++++++ *++++++ peak 214 HA PHE 147 - QE PHE 147 Upper QB ALA 45 - QG2 THR 46 2.81 20 1.00 1.08 +++++++++*++++++++++ peak 289 Upper HB VAL 64 - HA PRO 65 3.82 14 0.97 1.15 + +* +++ ++ + +++++ peak 1390 Upper H ILE 119 - HA ASN 120 3.81 20 1.13 1.23 +++++++*++++++++++++ peak 767 VdW CA LEU 15 - CD1 LEU 15 3.00 9 0.16 0.27 +* + ++ ++ ++ VdW HA LEU 15 - CD1 LEU 15 2.60 10 0.22 0.38 +*++ ++ ++ ++ VdW CB LEU 15 - H GLN 16 2.55 9 0.13 0.34 ++ + ++ ++ +* VdW N VAL 20 - CG2 VAL 20 2.85 8 0.13 0.25 + + + * + +++ VdW CG1 VAL 22 - C VAL 22 2.90 6 0.13 0.29 + + + ++* VdW HA ASP 28 - CD PRO 29 2.60 19 0.27 0.31 +*+++++++++++++ ++++ VdW N VAL 31 - CG2 VAL 31 2.85 8 0.10 0.24 ++ + + ++ + * VdW CG1 VAL 31 - C VAL 31 2.90 7 0.10 0.28 + + ++++ * VdW CG2 ILE 32 - CD1 ILE 32 3.00 15 0.23 0.33 ++*+ +++ ++++++ ++ VdW O ASN 33 - CA ASP 37 2.90 6 0.18 0.24 + * + + + + VdW N LEU 36 - HG LEU 36 2.45 7 0.11 0.30 ++ *+ + + + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++++*++++++++++ VdW CG2 ILE 42 - C ILE 42 2.90 19 0.32 0.33 ++++++++ +++*+++++++ VdW N VAL 43 - CG1 VAL 43 2.85 9 0.11 0.24 *++ + ++ +++ VdW CG1 VAL 43 - C VAL 43 2.90 11 0.16 0.32 ++ * ++ + +++++ VdW CG2 VAL 43 - C VAL 43 2.90 9 0.15 0.33 +++ + ++ ++* VdW N LEU 47 - O VAL 71 2.75 8 0.19 0.29 * ++ ++ + + + VdW CD1 LEU 47 - C LEU 47 3.10 7 0.14 0.30 + * +++++ VdW N TYR 60 - HD2 PRO 61 2.45 9 0.18 0.28 +*+++ + + ++ VdW CB TYR 60 - CD PRO 61 3.20 18 0.27 0.34 ++ ++++++++ +++++*++ VdW C TYR 60 - H CYS 62 2.45 6 0.13 0.38 ++ ++ * + VdW CG1 VAL 71 - C VAL 71 2.90 15 0.21 0.30 +++ +++++*+ ++ +++ VdW CG1 VAL 79 - O VAL 79 2.90 7 0.14 0.33 + ++ ++ + * VdW N ILE 102 - O MET 111 2.75 7 0.14 0.29 ++ + * + + + VdW CG2 ILE 119 - C ILE 119 2.90 14 0.22 0.33 + ++*+ +++ +++ +++ VdW CG ARG 137 - C ARG 137 2.90 6 0.10 0.24 + ++ + + * VdW CG LYS 142 - C LYS 142 2.90 7 0.12 0.23 +++ + *++ VdW CG2 ILE 144 - C ILE 144 2.90 20 0.30 0.33 ++*+++++++++++++++++ VdW CG PHE 147 - C PHE 147 2.90 9 0.10 0.24 ++ +++ + *+ + VdW CG2 ILE 150 - C ILE 150 2.90 20 0.32 0.33 +++++*++++++++++++++ Angle PSI HIS 18 139.00 159.00 9 4.26 9.87 + + * + +++ ++ Angle PHI VAL 20 -132.00 -112.00 8 4.60 8.48 ++ + +* + + + Angle PSI VAL 20 124.00 144.00 6 3.34 8.63 + ++ +*+ Angle PHI PHE 21 -129.00 -95.00 6 3.85 10.99 + +++ *+ Angle PHI VAL 31 -76.00 -56.00 19 8.42 12.44 ++++++ ++++++++++++* Angle PHI ILE 32 -73.00 -53.00 7 3.44 8.69 ++ +*+ + + Angle PHI ASN 33 -74.00 -54.00 14 6.40 9.48 ++ ++*+ +++ + + +++ Angle PHI VAL 34 -81.00 -61.00 17 8.04 14.30 +++ ++++ +*+++ +++++ Angle PSI MET 35 -35.00 -15.00 17 7.03 10.14 ++ ++++++* ++ ++++++ Angle PHI LEU 36 -115.00 -83.00 6 4.30 6.69 * ++ + + + Angle PSI THR 39 120.00 150.00 17 7.31 14.92 ++++ ++++ +++++++* + Angle PSI PRO 40 116.00 150.00 20 9.08 10.95 ++++++++++++++++*+++ Angle PHI VAL 43 -130.00 -110.00 12 5.14 9.68 + ++ ++*+ +++ + + Angle PSI SER 44 123.00 143.00 11 5.48 9.40 *++++ ++ + + + + Angle PHI ALA 45 -145.00 -125.00 10 4.62 8.75 *++++ + + + + + Angle PSI ALA 45 131.00 157.00 20 10.92 14.43 ++++++++++++++++++*+ Angle PSI THR 46 118.00 138.00 14 5.99 10.04 + +++ +++ +* ++++ + Angle PSI LEU 47 94.00 144.00 18 8.02 11.52 ++++++*++ ++++++ +++ Angle PSI CYS 62 148.00 170.00 7 3.51 11.64 + + *+ + + + Angle PHI ILE 63 -151.00 -129.00 8 4.44 9.63 + ++ *++ + + Angle PHI VAL 64 -148.00 -124.00 7 4.15 10.87 +* + + + ++ Angle PHI ASP 82 -77.00 -57.00 7 3.18 11.21 +* ++ ++ + Angle PHI ASN 86 -75.00 -55.00 6 2.23 6.19 +* + +++ Angle PHI ASP 88 -73.00 -53.00 17 7.52 10.92 ++ +++ +++++++++ +*+ Angle PSI VAL 98 130.00 160.00 12 5.66 7.94 + +++++++* +++ Angle PSI MET 111 134.00 160.00 7 3.85 9.83 +++ * + + + Angle PSI MET 117 113.00 151.00 10 4.82 7.29 + ++ + ++ *+ ++ Angle PHI ILE 119 -78.00 -50.00 20 13.33 23.42 +++++++++++*++++++++ Angle PSI ILE 119 -43.00 -21.00 6 3.03 8.98 + +* + + + Angle PSI ILE 144 -54.00 -34.00 17 7.61 11.72 +++ ++++++++ +* ++++ Angle PHI GLU 145 -72.00 -52.00 8 4.28 7.77 *++++ ++ + Angle PSI PHE 147 -51.00 -31.00 8 3.39 8.23 *+ +++ ++ + Angle PHI LYS 149 -74.00 -54.00 20 10.18 12.20 +++++++++++++*++++++ 4 violated distance constraints. 33 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 1.53 +/- 0.41 A (1.06..2.70 A; 20 structures) Average heavy atom RMSD to mean : 2.10 +/- 0.38 A (1.66..3.10 A; 20 structures)