Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 64.61 7 0.0873 1.69 42 45.4 0.49 45 6.3592 33.43 2 69.09 8 0.0909 1.77 57 51.8 0.56 45 5.9280 35.95 3 69.47 8 0.0921 1.70 47 48.6 0.87 59 6.0370 28.49 4 71.94 11 0.0933 1.51 53 51.8 0.95 48 5.6810 22.22 5 73.03 13 0.0962 1.74 54 52.4 0.50 40 5.3837 26.11 6 73.05 9 0.0954 1.57 52 50.3 0.66 45 5.9026 40.35 7 75.22 7 0.0970 1.77 53 52.8 0.47 47 5.8287 26.48 8 76.17 6 0.0924 1.54 62 61.7 0.54 54 6.5598 36.64 9 76.98 8 0.0925 1.69 58 55.0 0.53 59 7.3756 38.77 10 78.05 11 0.0993 2.04 54 57.3 0.46 47 5.8284 25.92 11 80.17 11 0.1003 1.60 65 57.0 0.45 46 6.0650 26.55 12 80.93 10 0.0999 1.63 71 56.3 0.58 54 6.0859 28.39 13 82.04 12 0.0994 1.65 64 58.0 0.53 57 6.5427 23.68 14 85.87 10 0.1026 1.81 64 57.1 0.72 53 6.3826 34.18 15 85.96 12 0.1011 1.56 66 64.0 0.55 51 6.6395 29.36 16 86.06 13 0.1047 1.82 56 52.7 0.65 59 6.7072 28.44 17 86.29 18 0.1054 1.59 61 58.1 0.57 51 6.0696 34.97 18 86.39 13 0.1034 1.89 76 62.0 0.61 49 5.9207 23.30 19 86.64 10 0.0999 1.60 77 63.5 0.51 58 6.7448 30.53 20 88.28 14 0.1055 2.01 65 55.9 0.46 50 6.5198 26.85 Ave 78.81 11 0.0979 1.71 60 55.6 0.58 51 6.2281 30.03 +/- 6.91 3 0.0051 0.15 9 4.8 0.13 5 0.4499 5.18 Min 64.61 6 0.0873 1.51 42 45.4 0.45 40 5.3837 22.22 Max 88.28 18 0.1055 2.04 77 64.0 0.95 59 7.3756 40.35 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA VAL 31 - HB ILE 32 3.91 20 1.66 1.81 +++++++++++++*++++++ peak 2148 Upper HA GLU 41 - HB ILE 42 4.32 20 1.34 1.64 +++++++++++++++*++++ peak 271 Upper H THR 46 - HG3 PRO 48 3.44 6 0.87 2.04 * + ++ + + peak 1716 HG3 PRO 48 - H ASP 125 QD1 ILE 63 - HG13 ILE 119 Upper HA GLU 96 - H MET 117 3.20 6 0.83 1.11 *+ + ++ + peak 1119 HA LYS 148 - HB ILE 150 Upper HG13 ILE 102 - H VAL 103 3.76 6 0.70 1.12 * + + + + + peak 1119 Upper QG2 VAL 103 - H ARG 104 3.09 8 0.82 1.33 + +++ + *+ + peak 4 Upper H ARG 104 - HG3 ARG 104 3.56 6 0.51 1.21 ++++ +* peak 2 Upper H ILE 119 - HA ASN 120 3.81 20 1.11 1.54 ++++++++++++++++*+++ peak 767 Upper H LYS 149 - HB ILE 150 3.29 20 1.04 1.19 ++++++*+++++++++++++ peak 1845 Upper HG13 ILE 150 - H MET 151 3.56 8 0.88 1.02 + ++ ++ + + * peak 1279 VdW CA LEU 15 - CD1 LEU 15 3.00 6 0.09 0.23 + * + + + + VdW HA LEU 15 - CD1 LEU 15 2.60 6 0.11 0.34 + * + + + + VdW HA ASN 19 - O LEU 76 2.30 6 0.19 0.53 + + + *+ + VdW N VAL 20 - CG1 VAL 20 2.85 6 0.10 0.24 *+ + + + + VdW CG2 VAL 20 - C VAL 20 2.90 9 0.14 0.32 *+ + + + + + ++ VdW O VAL 20 - N LEU 76 2.75 11 0.19 0.35 + + + + ++++*+ + VdW CG2 ILE 32 - CD1 ILE 32 3.00 18 0.26 0.33 ++++++ ++++++++*+++ VdW CG2 ILE 32 - C ILE 32 2.90 11 0.20 0.33 * + +++++ +++ + VdW HA ASN 33 - O ARG 38 2.30 7 0.14 0.37 + + + + + +* VdW O ASN 33 - CA ASP 37 2.90 9 0.19 0.30 +++ + *++ ++ VdW O ASN 33 - HA ASP 37 2.30 17 0.35 0.58 +++*++++ ++++++ +++ VdW O ASP 37 - CB ARG 38 2.90 11 0.20 0.37 +++ + * + ++ +++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++*+++++++++++++++ VdW CG2 THR 39 - C THR 39 2.90 10 0.18 0.32 +*++++ + ++ + VdW CG2 ILE 42 - CD1 ILE 42 3.00 11 0.15 0.30 + + +++ +++ * + + VdW CG1 ILE 42 - C ILE 42 2.90 7 0.16 0.33 +++ + + + * VdW CG2 THR 46 - C THR 46 2.90 7 0.16 0.31 ++ * + + + + VdW O THR 46 - CD PRO 48 2.90 7 0.15 0.44 + + * ++ + + VdW HG LEU 47 - O LEU 47 2.30 6 0.12 0.46 ++ + * + + VdW CD1 LEU 47 - O LEU 47 2.90 6 0.11 0.46 + ++ + + * VdW O GLY 49 - N SER 66 2.75 7 0.14 0.40 ++ + + + + * VdW O GLN 51 - HA ILE 63 2.30 6 0.13 0.40 ++ ++ + * VdW CD2 PHE 53 - C PHE 53 3.10 8 0.14 0.36 ++* ++ ++ + VdW N CYS 62 - SG CYS 62 3.05 6 0.11 0.26 + * ++ ++ VdW HB VAL 64 - HD2 PRO 65 2.00 9 0.16 0.33 ++ + + *++ + + VdW CG1 VAL 71 - C VAL 71 2.90 6 0.10 0.28 ++ + * + + VdW N HIS 72 - CD2 HIS 72 3.05 10 0.19 0.38 +++ +++ *+ + + VdW CG1 VAL 75 - C VAL 75 2.90 6 0.10 0.33 + + + + * + VdW CG2 VAL 75 - C VAL 75 2.90 6 0.11 0.33 *+ ++ + + VdW CG1 VAL 79 - C VAL 79 2.90 14 0.21 0.33 ++++++ +++ + ++ *+ VdW O GLU 96 - HA TYR 116 2.30 7 0.13 0.36 ++ + * + + + VdW O GLU 96 - N MET 117 2.75 6 0.14 0.32 + + +* ++ VdW H THR 99 - H ASN 162 1.90 7 0.16 0.38 *+ + + + + + VdW O VAL 100 - O VAL 113 2.60 7 0.15 0.29 ++ ++ * + + VdW CA GLY 101 - O MET 111 2.90 7 0.15 0.39 ++ ++ +*+ VdW C VAL 103 - HG3 ARG 104 2.50 7 0.16 0.51 + ++++ + * VdW C VAL 103 - O ARG 104 2.80 10 0.18 0.32 +++* ++ + +++ VdW O VAL 103 - C ARG 104 2.80 11 0.21 0.43 ++++ ++ + *++ + VdW O VAL 103 - O ARG 104 2.60 16 0.45 0.95 +++*+++++ + +++++ + VdW N ARG 104 - HG3 ARG 104 2.45 8 0.14 0.43 + +++* + + + VdW CG2 ILE 119 - CD1 ILE 119 3.00 6 0.12 0.33 ++ *+ + + VdW CB PRO 124 - H ASP 125 2.55 6 0.08 0.29 + + * +++ VdW HA TRP 135 - CG HIS 139 2.60 6 0.09 0.40 ++ * + + + VdW C LEU 138 - H LYS 140 2.45 6 0.12 0.34 ++ * + + + VdW N HIS 139 - CD2 HIS 139 3.05 7 0.10 0.29 *+ ++ + + + VdW CG2 ILE 150 - C ILE 150 2.90 11 0.20 0.26 + ++++ ++++ + * VdW CG2 ILE 150 - N MET 151 3.05 17 0.25 0.31 +++*+ +++++++++ ++ + Angle PHI VAL 20 -132.00 -112.00 12 5.60 10.89 ++ +++*+ + ++ + + Angle PSI VAL 20 124.00 144.00 8 4.20 12.79 + + + +++ + * Angle PHI PHE 21 -129.00 -95.00 8 5.20 15.28 ++ + * + + + + Angle PHI VAL 31 -76.00 -56.00 14 5.98 10.55 + +++++++ ++ ++ +* Angle PSI VAL 31 -53.00 -31.00 15 8.08 20.23 ++++++++ ++ +++* + Angle PSI ASN 33 -52.00 -32.00 11 7.29 18.39 + + ++* + + ++ ++ Angle PHI VAL 34 -81.00 -61.00 18 9.98 15.87 ++++++++ +++++*++++ Angle PHI MET 35 -78.00 -58.00 9 4.77 14.29 ++++ + *+ ++ Angle PHI THR 39 -125.00 -97.00 6 3.33 11.09 + ++ *+ + Angle PSI THR 39 120.00 150.00 7 4.08 13.18 + + ++ ++ * Angle PSI PRO 40 116.00 150.00 20 10.40 19.09 ++++++*+++++++++++++ Angle PHI ILE 42 -128.00 -98.00 9 5.02 15.17 +++ + + + ++* Angle PSI ILE 42 123.00 143.00 7 3.69 16.36 + + ++ ++ * Angle PSI VAL 43 120.00 146.00 6 3.40 7.04 + ++ ++* Angle PHI SER 44 -115.00 -77.00 11 5.77 11.99 ++ ++ ++++ + *+ Angle PSI SER 44 123.00 143.00 6 2.64 9.02 + + * +++ Angle PHI ALA 45 -145.00 -125.00 11 6.23 17.13 + + +++++ + * + + Angle PSI ALA 45 131.00 157.00 6 3.06 13.92 + + +* + + Angle PSI THR 46 118.00 138.00 7 5.38 26.24 + + + *+ + + Angle PSI LEU 47 94.00 144.00 18 12.51 28.44 ++++++++++++++* +++ Angle PSI PRO 48 136.00 156.00 10 6.24 19.71 +++ + ++ + ++* Angle PSI PHE 50 145.00 175.00 10 5.61 18.25 +++ + + ++ ++ * Angle PSI GLN 51 141.00 167.00 9 4.02 10.38 + ++ + * + + + + Angle PHI ARG 52 -141.00 -101.00 16 10.11 23.66 + +++ +++++++ *++++ Angle PSI CYS 62 148.00 170.00 12 6.53 13.22 + * +++ ++++ ++ + Angle PHI ILE 63 -151.00 -129.00 18 15.78 26.48 ++++++*++ ++++ +++++ Angle PSI ILE 63 146.00 170.00 11 4.81 9.26 +* +++ ++ + +++ Angle PSI VAL 71 120.00 142.00 7 4.40 13.54 + +++*+ + Angle PSI LEU 76 104.00 128.00 7 4.45 14.42 + + + * ++ + Angle PSI MET 77 120.00 178.00 11 5.75 16.31 +*++ + +++ +++ Angle PSI SER 81 -48.00 -28.00 9 5.26 10.17 +++ + +*++ + Angle PSI ASN 86 -50.00 -30.00 9 4.79 11.79 + + ++ ++ +* + Angle PHI ASP 88 -73.00 -53.00 13 7.18 15.05 + + + + +++++*+++ Angle PSI GLU 96 129.00 163.00 7 3.67 16.89 +++ + + * + Angle PHI ARG 97 -112.00 -88.00 14 7.28 21.05 +++ + ++++*+ ++++ Angle PSI VAL 98 146.00 170.00 6 3.29 13.53 *+ + ++ + Angle PSI THR 99 127.00 151.00 11 5.14 14.07 + + + + + ++ +++* Angle PHI GLY 101 -140.00 -82.00 19 14.08 21.46 +++++++++*+++++ ++++ Angle PSI GLY 101 123.00 153.00 20 18.98 26.36 +++++++++++++++*++++ Angle PHI ILE 102 -140.00 -120.00 20 14.86 21.00 +++++++++++++++*++++ Angle PSI ILE 102 136.00 160.00 15 7.94 21.82 ++++++ ++ ++++* + + Angle PHI VAL 103 -130.00 -84.00 16 10.59 23.30 +++++ + +++++ ++ *++ Angle PHI GLU 105 -69.00 -49.00 11 8.47 20.38 ++ + +++ +* ++ + Angle PSI GLU 105 -55.00 -35.00 18 11.79 21.00 +++++++++++++++*++ Angle PHI ASP 106 -81.00 -55.00 7 3.86 13.04 + + + + *+ + Angle PHI LYS 110 -109.00 -67.00 12 6.15 12.02 + + * + + +++++++ Angle PSI LYS 110 125.00 147.00 8 5.94 26.85 + ++ + + + +* Angle PHI ALA 112 -119.00 -87.00 10 6.14 20.12 + ++++ + + + + * Angle PSI TYR 116 109.00 139.00 11 5.50 12.80 ++++ + + ++* + + Angle PHI MET 117 -141.00 -103.00 14 8.09 23.68 ++++ ++++ ++* ++ + Angle PHI TRP 118 -103.00 -65.00 8 4.35 19.12 + ++++ + * + Angle PSI TRP 118 113.00 153.00 9 4.59 12.88 ++ +++ + * + + Angle PHI ILE 119 -78.00 -50.00 19 14.60 21.39 +++*++++++++++++ +++ Angle PHI ASN 120 -107.00 -79.00 6 3.07 10.59 + ++ * + + Angle PSI PHE 132 -54.00 -34.00 6 3.89 13.47 + * + + + + Angle PSI GLU 134 -50.00 -30.00 11 13.46 36.64 ++++ * +++ ++ + Angle PHI TRP 135 -74.00 -54.00 14 8.69 26.55 +++ +++*++ +++++ Angle PSI TRP 135 -52.00 -32.00 9 6.55 24.41 +++ + + * + + + Angle PHI LYS 136 -72.00 -52.00 7 3.83 23.60 * + + + ++ + Angle PSI LYS 136 -49.00 -29.00 12 9.11 34.97 +++ ++++++ + * + Angle PHI ARG 137 -74.00 -54.00 10 5.98 18.87 ++ *++++ + + + Angle PSI ARG 137 -51.00 -31.00 8 5.90 25.32 *++ +++ + + Angle PHI LEU 138 -91.00 -71.00 10 6.90 22.98 +++ +++ + * + + Angle PHI HIS 139 -115.00 -77.00 15 7.27 20.94 *+++++ ++ ++ + + +++ Angle PSI LYS 140 -53.00 -33.00 9 5.26 34.10 ++ +*+ + ++ + Angle PHI LYS 141 -75.00 -55.00 6 6.16 38.77 +*+ + ++ Angle PSI LYS 142 -51.00 -31.00 6 3.91 23.50 + + + + * + Angle PSI GLU 145 -51.00 -31.00 7 3.42 8.47 + + + + + +* Angle PHI THR 146 -81.00 -61.00 14 6.40 15.06 + ++ +*+++++ ++++ Angle PSI LYS 148 -49.00 -29.00 10 4.53 10.46 +++++ * + +++ Angle PHI LYS 149 -74.00 -54.00 14 6.87 14.68 ++ + + +++++*++ ++ Angle PSI LYS 149 -49.00 -29.00 11 5.62 12.59 ++ * ++++ ++++ Angle PHI GLU 152 -76.00 -56.00 11 4.68 8.48 + + + + ++*+++ + Angle PSI GLU 152 -51.00 -31.00 13 6.07 10.61 +++ ++ +*++ + +++ 10 violated distance constraints. 74 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 7.05 +/- 1.82 A (4.07..10.74 A) Average heavy atom RMSD to mean : 7.60 +/- 1.82 A (4.62..11.42 A)