Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 54.98 6 0.0849 1.18 39 44.4 0.43 34 4.0097 23.25 2 55.61 4 0.0845 1.15 52 43.8 0.47 36 4.2143 20.69 3 58.26 4 0.0840 1.08 63 51.6 0.46 28 4.4538 20.44 4 59.06 7 0.0891 1.22 49 42.9 0.47 29 3.8025 20.89 5 59.71 10 0.0907 1.48 38 43.9 0.42 24 3.8930 18.43 6 60.75 6 0.0872 1.17 51 49.7 0.40 38 4.6281 21.55 7 61.13 4 0.0876 1.12 59 50.3 0.44 37 4.3692 20.15 8 61.87 10 0.0919 1.53 41 44.7 0.40 32 4.0663 19.29 9 62.65 10 0.0892 1.25 56 48.9 0.54 34 4.4302 21.27 10 64.28 5 0.0887 1.17 61 51.4 0.43 39 5.0145 23.32 11 65.30 7 0.0893 1.13 70 51.1 0.57 38 4.7883 21.97 12 65.66 8 0.0881 1.09 65 54.7 0.53 32 4.8836 21.56 13 66.36 10 0.0913 1.14 59 53.8 0.47 35 4.4699 21.44 14 67.10 9 0.0915 1.18 63 57.0 0.60 27 4.1190 21.35 15 67.73 8 0.0905 1.40 66 54.8 0.58 39 4.7174 29.08 16 68.54 9 0.0918 1.29 66 55.5 0.53 37 4.6425 21.50 17 68.80 6 0.0934 1.33 57 51.6 0.56 43 4.9895 20.59 18 69.15 9 0.0963 1.48 46 47.7 0.54 36 4.7346 27.85 19 69.30 9 0.0926 1.31 69 54.0 0.58 36 4.9948 23.10 20 69.82 9 0.0954 1.60 54 50.9 0.54 38 4.7858 19.70 Ave 63.80 8 0.0899 1.26 56 50.1 0.50 35 4.5004 21.87 +/- 4.57 2 0.0033 0.15 10 4.2 0.06 5 0.3698 2.52 Min 54.98 4 0.0840 1.08 38 42.9 0.40 24 3.8025 18.43 Max 69.82 10 0.0963 1.60 70 57.0 0.60 43 5.0145 29.08 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 3.78 8 0.87 1.10 ++ ++ + *+ + peak 123 Upper HA PHE 26 - QE PHE 26 3.16 6 0.90 0.97 ++ + + * + peak 273 Upper QB ALA 45 - QG2 THR 46 2.88 15 0.95 1.13 + ++++++ ++++++ *+ peak 289 Upper QD PHE 50 - HB3 GLN 51 3.64 8 0.84 1.48 + ++ + +++ * peak 172 Upper QG1 VAL 98 - H ASN 162 3.50 6 0.43 1.31 + +++ + * peak 1730 QG1 VAL 98 - H ASP 163 QD1 LEU 47 - H PHE 50 Upper QG2 VAL 98 - H ASN 162 3.37 14 0.85 1.33 + +++ + + ++ ++*+++ peak 202 H LEU 84 - HB3 LEU 87 Upper H ILE 119 - HA ASN 120 3.81 20 1.11 1.25 ++++++++*+++++++++++ peak 767 Upper H LYS 149 - HB ILE 150 3.29 20 1.11 1.19 +++*++++++++++++++++ peak 1845 VdW N HIS 18 - CD2 HIS 18 3.05 15 0.21 0.32 + + + ++ +++++*+ +++ VdW HA ASN 19 - O LEU 76 2.30 9 0.18 0.36 + + +* + ++ ++ VdW HA ASP 28 - CD PRO 29 2.60 12 0.21 0.31 ++ +*++++++ ++ VdW CG2 ILE 32 - CD1 ILE 32 3.00 18 0.27 0.33 ++ +*+++++++++++ +++ VdW O ILE 32 - CD1 LEU 36 2.90 7 0.09 0.28 ++ +* ++ + VdW HA ASN 33 - O ARG 38 2.30 7 0.13 0.23 * ++ + + ++ VdW O ASN 33 - HA ASP 37 2.30 6 0.15 0.39 +++ + *+ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++*+++++++++++++++ VdW CG2 THR 39 - C THR 39 2.90 13 0.17 0.25 ++ + + + *+++++++ VdW CG GLU 41 - C GLU 41 2.90 6 0.12 0.24 + + + + *+ VdW CG1 ILE 42 - C ILE 42 2.90 9 0.15 0.30 +++ + + + + +* VdW HG12 ILE 42 - C ILE 42 2.50 7 0.09 0.26 + + + + + * + VdW CA LEU 47 - CD2 LEU 47 3.00 8 0.11 0.23 ++ *++ ++ + VdW HG LEU 47 - O LEU 47 2.30 7 0.14 0.53 + + ++ * ++ VdW CD1 LEU 47 - O LEU 47 2.90 8 0.15 0.40 * +++ + + + + VdW CD2 LEU 47 - C LEU 47 3.10 8 0.14 0.39 + * + + ++ + + VdW HD1 PHE 50 - O VAL 64 2.30 6 0.12 0.47 + * + + ++ VdW O PHE 50 - N GLU 70 2.75 10 0.18 0.46 +*+ + ++++ + + VdW N GLN 51 - O VAL 64 2.75 9 0.15 0.41 + + + +++ * + + VdW CB TYR 60 - HD2 PRO 61 2.60 7 0.14 0.30 + + + *+ ++ VdW CG1 VAL 64 - C VAL 64 2.90 7 0.10 0.31 + + * + + + + VdW N HIS 72 - CD2 HIS 72 3.05 16 0.27 0.36 ++*+ +++ +++ ++++++ VdW CG1 VAL 79 - C VAL 79 2.90 18 0.24 0.30 * ++++++++++++++ +++ VdW CD1 LEU 87 - C LEU 87 3.10 7 0.12 0.36 ++ *++ + + VdW HA TYR 95 - HG13 ILE 119 2.00 6 0.09 0.32 + ++ * ++ VdW CG2 ILE 102 - CD1 ILE 102 3.00 17 0.22 0.31 ++ +++++ ++*+++++++ VdW CG1 ILE 102 - C ILE 102 2.90 19 0.26 0.33 +++++++++*++ +++++++ VdW HG12 ILE 102 - C ILE 102 2.50 11 0.22 0.33 ++++ + ++* ++ + VdW HG12 ILE 102 - N VAL 103 2.45 8 0.19 0.25 +* + + ++++ VdW N ARG 104 - CD ARG 104 3.05 10 0.21 0.45 ++++ * +++ ++ VdW N ARG 104 - HD2 ARG 104 2.45 8 0.23 0.58 + ++ +++ *+ VdW H ARG 104 - CG ARG 104 2.55 7 0.15 0.36 + +* +++ + VdW CG ARG 104 - H GLU 109 2.55 7 0.11 0.33 + + ++* ++ VdW HG3 ARG 104 - O GLU 109 2.30 6 0.10 0.37 ++ + + *+ VdW NE ARG 104 - N GLU 109 2.90 6 0.11 0.38 + * ++ ++ VdW HE ARG 104 - H GLU 109 1.90 7 0.10 0.32 + ++ + + *+ VdW CG2 THR 115 - C THR 115 2.90 11 0.19 0.32 + ++ ++++ +++ * VdW CG TRP 118 - C TRP 118 2.90 6 0.08 0.25 * ++ + ++ VdW CD1 TRP 118 - C TRP 118 3.10 7 0.15 0.54 + + ++ * ++ VdW O ASN 120 - CB LYS 121 2.90 6 0.12 0.32 + +* + + + VdW CG TRP 135 - C TRP 135 2.90 12 0.19 0.26 +++*++ +++ ++ + VdW CD1 TRP 135 - C TRP 135 3.10 6 0.12 0.28 + + + ++* VdW C TRP 135 - H ARG 137 2.45 8 0.13 0.31 ++ + ++ *++ VdW O TRP 135 - CD1 LEU 138 2.90 7 0.12 0.23 + + ++ + * + VdW HA LYS 136 - CD1 LEU 138 2.60 11 0.15 0.29 + ++ +* ++ +++ + VdW O LYS 136 - N LYS 140 2.75 14 0.25 0.47 +*+ + ++++++++ ++ VdW HG2 ARG 137 - C ARG 137 2.50 8 0.12 0.27 + + + + *++ + VdW H LEU 138 - CG LEU 138 2.55 17 0.28 0.35 ++++ ++ +++*+++++++ VdW H LEU 138 - HG LEU 138 1.95 12 0.18 0.40 + ++ ++ * ++ +++ + VdW N HIS 139 - CD2 HIS 139 3.05 6 0.08 0.28 + * + + + + VdW H HIS 139 - CD2 HIS 139 2.55 6 0.10 0.27 + + * + + + VdW CG LYS 142 - C LYS 142 2.90 6 0.06 0.22 *++ + ++ VdW CG2 ILE 144 - C ILE 144 2.90 15 0.21 0.32 ++ ++++*+++++ ++ + Angle PHI VAL 20 -132.00 -112.00 14 6.72 16.93 ++ + ++++ ++ + *+++ Angle PHI PHE 21 -129.00 -95.00 7 3.71 9.44 + + ++ * + + Angle PHI ASP 30 -76.00 -56.00 6 4.06 9.02 +*+ + ++ Angle PHI VAL 31 -76.00 -56.00 13 5.34 10.29 +++ ++ +++ +*++ + Angle PSI ILE 32 -54.00 -34.00 10 5.25 19.70 +++ ++ + ++ +* Angle PHI ASN 33 -74.00 -54.00 9 4.09 9.87 + ++ +++++ * Angle PHI VAL 34 -81.00 -61.00 15 7.57 15.83 + +++ ++++++++++* Angle PHI MET 35 -78.00 -58.00 6 3.37 10.00 * +++ ++ Angle PSI MET 35 -35.00 -15.00 8 3.67 10.55 ++ ++ + + + * Angle PHI LEU 36 -115.00 -83.00 6 4.18 10.04 * ++ + ++ Angle PHI THR 39 -125.00 -97.00 14 5.87 10.62 +++++ +++* +++++ Angle PSI THR 39 120.00 150.00 11 6.19 19.16 + *+ ++++ ++ ++ Angle PSI PRO 40 116.00 150.00 16 7.52 11.97 +*++ +++ ++++ +++++ Angle PHI ILE 42 -128.00 -98.00 14 5.96 12.40 ++ +++* +++ +++ + + Angle PSI VAL 43 120.00 146.00 10 4.97 10.46 + * + ++++++ + Angle PHI SER 44 -115.00 -77.00 15 7.06 12.25 ++ ++* +++ + ++++++ Angle PSI ALA 45 131.00 157.00 15 6.42 10.11 ++ ++*++++ + ++++ + Angle PSI LEU 47 94.00 144.00 17 10.14 17.76 + ++*+++++ + +++++++ Angle PSI PRO 48 136.00 156.00 6 4.50 12.88 + ++ * ++ Angle PHI GLN 51 -165.00 -141.00 13 6.29 13.55 ++ + *+ ++++ ++ ++ Angle PSI CYS 62 148.00 170.00 11 5.31 15.40 ++ + + +++* + ++ Angle PHI ILE 63 -151.00 -129.00 13 5.75 13.11 +++ + + ++++ + +*+ Angle PHI LEU 84 -73.00 -53.00 14 5.42 7.50 ++ +++ + + ++ ++ *++ Angle PHI ASN 86 -76.00 -56.00 12 5.77 10.59 ++ ++ +++* +++ + Angle PHI ASP 88 -73.00 -53.00 16 6.96 13.73 ++ +++++++ + +++*+ + Angle PHI GLU 96 -157.00 -125.00 8 4.67 12.06 + ++ ++ + *+ Angle PSI VAL 103 108.00 152.00 6 2.92 9.84 + ++ + * + Angle PHI GLU 105 -69.00 -49.00 10 7.39 21.97 + + *++ +++ ++ Angle PSI GLU 105 -55.00 -35.00 19 10.20 17.25 +++++++++ +*++++++++ Angle PSI SER 108 -45.00 9.00 7 5.11 18.52 + ++ + + +* Angle PHI ILE 119 -78.00 -50.00 19 16.26 29.08 +++ ++++++++++*+++++ Angle PSI ILE 119 -43.00 -21.00 7 5.71 16.16 + + ++ + +* Angle PHI ASN 120 -107.00 -79.00 8 6.06 17.71 + + +* + + ++ Angle PSI GLU 134 -50.00 -30.00 8 4.95 15.42 ++ + +* ++ + Angle PSI LYS 136 -49.00 -29.00 19 15.33 24.66 ++++ ++++++++++++*++ Angle PHI ARG 137 -74.00 -54.00 13 6.29 10.75 + ++ ++* ++ +++++ Angle PSI ARG 137 -51.00 -31.00 16 7.21 11.04 + ++++++ *+++ +++ ++ Angle PHI LEU 138 -91.00 -71.00 19 10.62 15.07 +++++++++* +++++++++ Angle PHI HIS 139 -115.00 -77.00 20 9.97 18.43 ++++*+++++++++++++++ Angle PSI HIS 139 -37.00 5.00 9 3.72 8.34 ++ + +*+++ + Angle PHI LYS 149 -74.00 -54.00 20 12.17 15.78 ++*+++++++++++++++++ Angle PHI GLU 152 -76.00 -56.00 8 4.46 7.99 ++ + ++ +* + Angle PSI GLU 152 -51.00 -31.00 12 5.92 10.40 + + +*++ ++ +++ + 8 violated distance constraints. 43 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 6.73 +/- 2.46 A (4.26..12.45 A) Average heavy atom RMSD to mean : 6.94 +/- 2.39 A (4.50..12.61 A)