Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 49.02 9 0.0813 1.23 26 35.7 0.39 34 4.7179 26.63 2 53.89 6 0.0817 1.22 37 42.4 0.52 41 5.4640 26.45 3 59.39 7 0.0858 1.39 36 44.1 0.68 48 5.6591 25.73 4 59.53 9 0.0853 1.25 35 39.1 0.42 32 6.3678 34.92 5 59.55 8 0.0855 1.45 41 43.8 0.50 45 5.8018 24.51 6 59.79 7 0.0876 1.41 37 42.6 0.52 38 5.8009 27.59 7 61.75 8 0.0908 1.64 43 45.1 0.51 39 5.1950 26.35 8 62.16 8 0.0920 1.39 46 40.4 0.41 42 5.1829 24.48 9 63.12 10 0.0891 1.42 43 44.1 0.45 37 5.9657 39.84 10 64.07 11 0.0923 1.25 42 42.9 0.36 38 5.4951 27.58 11 64.36 11 0.0933 1.60 35 39.4 0.43 46 5.8492 26.36 12 64.74 10 0.0885 1.30 40 43.7 0.51 38 6.7518 27.74 13 64.94 8 0.0883 1.41 57 53.5 0.54 44 5.7703 28.55 14 66.51 12 0.0937 1.23 47 47.6 0.44 37 5.5654 28.85 15 68.60 8 0.0945 1.26 45 46.6 0.52 44 5.8602 34.83 16 68.78 11 0.0890 1.36 61 51.9 0.48 43 6.4626 31.19 17 69.20 12 0.0929 1.24 49 50.5 0.56 42 5.8090 27.75 18 69.20 12 0.0938 1.61 47 47.2 0.56 38 6.0745 24.59 19 69.43 12 0.0954 1.59 49 44.3 0.62 38 5.6822 27.95 20 70.02 5 0.0853 1.34 43 46.1 0.41 45 8.3657 46.38 Ave 63.40 9 0.0893 1.38 43 44.5 0.49 40 5.8921 29.41 +/- 5.38 2 0.0041 0.14 8 4.2 0.08 4 0.7212 5.45 Min 49.02 5 0.0813 1.22 26 35.7 0.36 32 4.7179 24.48 Max 70.02 12 0.0954 1.64 61 53.5 0.68 48 8.3657 46.38 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H THR 39 - HA PRO 40 4.00 6 0.85 0.98 + +* + ++ peak 569 Upper HA GLU 41 - HB ILE 42 4.79 6 0.47 1.16 + + * ++ + peak 271 Upper QB ALA 45 - QG2 THR 46 2.84 6 0.84 1.26 + + ++ + * peak 289 Upper HB3 LEU 47 - HH2 TRP 118 3.55 10 0.92 1.45 +++ *+++ + + + peak 366 HB2 GLN 51 - HA PRO 65 Upper H VAL 103 - HG2 ARG 104 3.85 8 0.81 1.64 ++ + * + ++ + peak 1118 Upper HB2 LYS 114 - HA TYR 116 4.80 13 0.95 1.36 ++ ++ + + +++ * +++ peak 1556 HD2 PRO 48 - H ALA 112 Upper HB3 LYS 114 - HA TYR 116 3.73 19 1.15 1.41 +++++*+++ ++++++++++ peak 1693 HD21 ASN 19 - HB VAL 71 Upper HB3 LYS 114 - HA TYR 116 3.92 16 0.99 1.25 + +++++++*+++++ ++ peak 343 QG2 VAL 22 - HA ARG 54 Upper H ILE 119 - HA ASN 120 3.72 20 1.23 1.33 +++++*++++++++++++++ peak 767 VdW O ILE 32 - HB2 LEU 36 2.30 8 0.17 0.35 *+ + +++ ++ VdW HA ASN 33 - O ARG 38 2.30 7 0.17 0.35 + ++ * ++ + VdW O ASN 33 - HA ASP 37 2.30 10 0.21 0.43 ++ * ++ + ++++ VdW N LEU 36 - CD2 LEU 36 3.05 12 0.20 0.42 +++++ ++ ++ ++* VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++++++++++*++++ VdW CG2 ILE 42 - CD1 ILE 42 3.00 11 0.14 0.26 + +++++ + + + +* VdW CG1 ILE 42 - C ILE 42 2.90 8 0.18 0.28 + *+ + ++ + + VdW HA LEU 47 - CD PRO 48 2.60 16 0.22 0.31 + +++++ + +*+++++++ VdW N GLN 51 - O VAL 64 2.75 20 0.37 0.52 ++++++++++++++*+++++ VdW HB2 GLN 51 - CB SER 66 2.60 6 0.11 0.32 + ++ * ++ VdW HA VAL 64 - CD PRO 65 2.60 15 0.21 0.26 ++++ *++++++ + +++ VdW CG1 VAL 79 - C VAL 79 2.90 8 0.15 0.31 +* + + + ++ + VdW CD1 LEU 84 - C LEU 84 3.10 7 0.12 0.41 + + + ++*+ VdW CG2 ILE 102 - CD1 ILE 102 3.00 8 0.16 0.25 + + + +*+ ++ VdW CG1 ILE 102 - C ILE 102 2.90 13 0.20 0.29 +++ +* + + +++ +++ VdW CG1 ILE 102 - N VAL 103 3.05 6 0.12 0.30 + +++ + * VdW HG12 ILE 102 - N VAL 103 2.45 6 0.15 0.35 + + * + + + VdW CD1 ILE 102 - C ILE 102 3.10 9 0.22 0.51 ++ + * + + + ++ VdW O VAL 103 - O ARG 104 2.60 6 0.15 0.68 +* + + + + VdW N ARG 104 - HG2 ARG 104 2.45 9 0.17 0.45 + + +++++ * + VdW N LYS 110 - HD2 LYS 110 2.45 6 0.12 0.28 + + * +++ VdW N LYS 114 - CG LYS 114 2.85 9 0.13 0.21 + ++ + +++ +* VdW CG GLU 133 - C GLU 133 2.90 8 0.11 0.24 + *+ + + ++ + VdW HA TRP 135 - CG HIS 139 2.60 7 0.17 0.52 * + ++ ++ + VdW N HIS 139 - CD2 HIS 139 3.05 9 0.16 0.38 + + + ++* ++ + Angle PSI HIS 18 139.00 159.00 10 5.26 19.23 + ++ + *++ ++ + Angle PHI VAL 31 -76.00 -56.00 18 7.35 11.22 +++ +++++++ +*++++++ Angle PSI ILE 32 -54.00 -34.00 11 5.72 10.27 ++ + +++ + +*++ Angle PSI ASN 33 -52.00 -32.00 6 3.22 12.22 *+ + + + + Angle PHI VAL 34 -81.00 -61.00 18 11.11 24.78 +++++ +++++*+++++ ++ Angle PHI THR 39 -125.00 -97.00 7 3.95 13.32 + + + +++ * Angle PSI THR 39 120.00 150.00 14 8.14 18.43 ++ ++++ +++ + +*++ Angle PHI ALA 45 -145.00 -125.00 7 3.50 9.12 * + ++ + + + Angle PSI ALA 45 131.00 157.00 9 3.90 9.75 +++ * + + + ++ Angle PHI GLN 51 -165.00 -141.00 6 2.83 8.45 ++ + ++ * Angle PSI ARG 52 118.00 150.00 11 6.85 16.16 ++ ++ +++ + +*+ Angle PSI CYS 62 148.00 170.00 12 6.28 18.60 ++ ++ + + ++ ++ *+ Angle PHI ILE 63 -151.00 -129.00 11 5.38 10.66 ++ ++ + + +*+ ++ Angle PSI ILE 63 146.00 170.00 16 7.72 10.91 +++++++++++ + *+ ++ Angle PSI THR 80 159.00 179.00 9 4.42 10.92 + ++ ++++ * + Angle PSI SER 81 -48.00 -28.00 7 4.42 8.21 + +*+ + ++ Angle PSI ASP 82 -52.00 -32.00 7 4.68 11.51 ++ +++ +* Angle PSI GLU 85 -52.00 -32.00 17 8.63 14.04 ++++ ++++ +*++++++ + Angle PSI ASN 86 -50.00 -30.00 7 4.28 10.82 * + + +++ + Angle PSI VAL 98 146.00 170.00 7 3.78 14.33 + + + * + ++ Angle PSI THR 99 127.00 151.00 10 4.83 11.41 * ++ +++ ++ + + Angle PHI VAL 103 -130.00 -84.00 11 9.13 24.49 + + ++ +++* +++ Angle PSI VAL 103 108.00 152.00 9 8.52 34.92 ++* + + + +++ Angle PHI GLU 105 -69.00 -49.00 9 7.03 24.83 +++ + +++ + * Angle PSI GLU 105 -55.00 -35.00 10 6.62 21.12 ++++ + *+ ++ + Angle PHI ASP 106 -81.00 -55.00 9 6.02 22.60 ++* ++ +++ + Angle PHI SER 108 -88.00 -50.00 8 4.36 16.63 + ++*++ ++ Angle PHI LYS 110 -109.00 -67.00 12 8.36 27.20 + ++ ++++* + + + + Angle PSI LYS 110 125.00 147.00 6 3.62 9.69 + ++ +* + Angle PHI ALA 112 -119.00 -87.00 7 4.52 27.59 + * + + + ++ Angle PSI ALA 112 118.00 144.00 14 6.63 15.13 + + +++ ++++ + *++ + Angle PHI THR 115 -156.00 -112.00 16 7.97 13.05 *++++ +++++++ + +++ Angle PSI THR 115 123.00 171.00 18 16.26 26.48 +++++++++ ++++++ ++* Angle PHI TYR 116 -125.00 -97.00 20 21.92 31.19 +++++++++++++++*++++ Angle PHI MET 117 -141.00 -103.00 10 7.60 23.98 ++ + + ++ +*+ + Angle PSI MET 117 113.00 151.00 8 5.52 25.17 ++ ++ + +* + Angle PHI TRP 118 -103.00 -65.00 11 6.28 24.59 +++ +++ + +* + + Angle PHI ILE 119 -78.00 -50.00 19 11.47 16.89 ++++++++++*++++++ ++ Angle PHI ASN 120 -107.00 -79.00 9 4.13 8.80 ++++ * + ++ + Angle PSI PHE 132 -54.00 -34.00 8 4.16 9.68 + + +* ++ ++ Angle PHI GLU 134 -77.00 -57.00 8 3.87 10.00 + + ++ +* ++ Angle PSI GLU 134 -50.00 -30.00 9 9.60 27.75 + + + ++ +* ++ Angle PHI TRP 135 -74.00 -54.00 15 7.77 18.32 +++ ++ +++ ++ *++++ Angle PSI TRP 135 -52.00 -32.00 11 14.74 34.90 + ++ +++ ++ + + * Angle PHI LYS 136 -72.00 -52.00 11 7.15 32.13 + ++ +++ ++ + + * Angle PSI LYS 136 -49.00 -29.00 8 8.10 39.84 + + * + ++++ Angle PHI ARG 137 -74.00 -54.00 13 14.57 33.11 ++ ++ + ++ +++++* Angle PHI LEU 138 -91.00 -71.00 14 10.02 32.70 ++ ++ ++ ++ +++++* Angle PSI LEU 138 -45.00 -15.00 9 5.61 15.92 + + ++* ++ ++ Angle PHI HIS 139 -115.00 -77.00 6 4.26 46.38 + + ++ + * Angle PSI HIS 139 -37.00 5.00 10 8.21 20.77 ++ *+ ++ ++++ Angle PSI GLU 145 -51.00 -31.00 10 4.40 8.27 ++ ++*+ + + + + Angle PSI ILE 150 -52.00 -32.00 8 4.76 13.44 + ++ * + ++ + Angle PSI MET 151 -48.00 -28.00 6 4.23 7.32 + + + + *+ Angle PHI GLU 152 -76.00 -56.00 18 7.29 10.57 ++++ *+++++++++++++ 9 violated distance constraints. 55 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 9.82 +/- 2.92 A (5.54..14.97 A) Average heavy atom RMSD to mean : 10.45 +/- 2.99 A (6.26..16.20 A)