Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 45.32 4 0.0737 1.09 36 38.4 0.47 22 3.7542 25.84 2 45.89 6 0.0744 1.16 35 40.0 0.41 28 3.8663 20.55 3 46.24 6 0.0784 1.55 35 33.4 0.41 18 3.2790 25.15 4 47.28 5 0.0748 1.75 42 38.4 0.62 31 4.2371 22.02 5 48.47 6 0.0763 1.09 44 38.4 0.57 26 3.8706 21.04 6 49.04 5 0.0795 1.78 37 37.4 0.55 23 3.5423 17.19 7 49.61 7 0.0789 1.18 38 39.8 0.42 27 3.7177 14.86 8 49.95 6 0.0782 1.53 45 40.3 0.41 24 3.8536 17.10 9 54.62 8 0.0812 1.28 36 40.2 0.53 34 4.7590 36.15 10 55.47 6 0.0802 1.35 54 44.8 0.47 34 4.2332 23.39 11 56.13 5 0.0817 1.45 41 43.2 0.48 31 4.9082 33.03 12 56.47 6 0.0843 1.35 55 42.9 0.46 26 3.6250 17.44 13 56.84 8 0.0794 1.37 48 46.8 0.55 38 4.8717 32.60 14 57.28 8 0.0847 2.06 47 44.2 0.47 28 3.6586 13.53 15 58.67 7 0.0819 1.18 50 45.5 0.45 32 4.9602 36.31 16 59.07 8 0.0820 1.23 56 50.7 0.39 39 4.7111 20.23 17 59.23 8 0.0826 1.20 48 46.3 0.58 38 5.1892 35.44 18 60.76 8 0.0837 1.56 55 48.2 0.47 41 5.0704 23.13 19 61.98 6 0.0835 1.39 46 46.2 0.58 41 5.7390 35.17 20 63.22 6 0.0858 2.13 54 47.6 0.51 30 5.1572 24.11 Ave 54.08 6 0.0803 1.43 45 42.6 0.49 31 4.3502 24.71 +/- 5.65 1 0.0034 0.29 7 4.3 0.07 6 0.6838 7.33 Min 45.32 4 0.0737 1.09 35 33.4 0.39 18 3.2790 13.53 Max 63.22 8 0.0858 2.13 56 50.7 0.62 41 5.7390 36.31 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 3.61 10 0.93 1.56 + + ++ ++ + *++ peak 214 HA PHE 147 - QE PHE 147 Upper HB2 GLN 51 - HA ILE 63 3.79 16 1.22 2.13 +++ ++++ ++++ ++++* peak 1707 HD22 ASN 19 - HB VAL 71 Upper HB VAL 64 - HA PRO 65 3.90 19 1.04 1.19 ++++++++++ ++++*++++ peak 1390 Upper HA ASN 86 - HB2 LEU 87 5.50 12 0.74 0.99 ++ + +++ +++++ * peak 2308 HB2 LEU 87 - HA PRO 124 Upper H ILE 119 - HA ASN 120 3.81 20 1.11 1.22 +++++++*++++++++++++ peak 767 Upper HB2 LEU 138 - HA LYS 140 4.30 10 0.90 1.28 + + *+ + +++++ peak 1488 H VAL 79 - HB3 GLU 83 Upper HB3 LEU 138 - HA LYS 140 3.69 13 0.98 1.39 ++++ + +++ +++ + * peak 455 QG1 VAL 79 - H SER 81 VdW CA LEU 15 - CD1 LEU 15 3.00 6 0.12 0.27 + + * ++ + VdW HA LEU 15 - CD1 LEU 15 2.60 7 0.19 0.39 + + ++ +* + VdW N HIS 18 - CD2 HIS 18 3.05 7 0.12 0.28 + * +++ + + VdW HA ASP 28 - CD PRO 29 2.60 18 0.26 0.31 ++ +++++*++++++++ ++ VdW CG2 ILE 32 - CD1 ILE 32 3.00 17 0.25 0.33 +++ ++++ +++++*++++ VdW N VAL 34 - CG2 VAL 34 2.85 7 0.08 0.25 ++ *+ + + + VdW H VAL 34 - CG2 VAL 34 2.55 7 0.11 0.36 ++ ++ + * + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++*++++++++++++ VdW CG2 THR 39 - C THR 39 2.90 16 0.22 0.29 ++++ +++*+ + ++++++ VdW CG2 ILE 42 - C ILE 42 2.90 11 0.17 0.33 + + ++ ++* ++++ VdW CD1 LEU 47 - HB2 PHE 50 2.60 6 0.10 0.42 +* + + + + VdW O GLY 49 - HA PRO 65 2.30 9 0.17 0.34 + +++ + + + + * VdW HA PHE 50 - O VAL 64 2.30 6 0.18 0.29 ++ * ++ + VdW O GLN 51 - HA ILE 63 2.30 16 0.32 0.62 +++* +++ ++++++ ++ + VdW O GLN 51 - CG2 ILE 63 2.90 15 0.25 0.40 +*+ ++++ + ++ +++++ VdW CB TYR 60 - CD PRO 61 3.20 7 0.13 0.33 + + + + + *+ VdW HB VAL 64 - HD2 PRO 65 2.00 9 0.20 0.41 ++ + + * ++ + + VdW CG1 VAL 79 - C VAL 79 2.90 11 0.16 0.33 + ++++ +++ + * + VdW N ILE 102 - CG2 ILE 102 2.85 11 0.18 0.25 + ++ + + ++*+ + + VdW CG2 ILE 102 - CD1 ILE 102 3.00 12 0.21 0.33 ++ ++ + + + +*+++ VdW CG1 ILE 102 - C ILE 102 2.90 17 0.26 0.33 ++++++++++++*+ ++ + VdW HG12 ILE 102 - C ILE 102 2.50 17 0.27 0.34 + ++++++++++*++ +++ VdW HG12 ILE 102 - N VAL 103 2.45 18 0.27 0.34 ++++++++ ++++ *+++++ VdW N ARG 104 - CG ARG 104 2.85 7 0.13 0.20 + + + ++*+ VdW H ARG 104 - CG ARG 104 2.55 13 0.23 0.41 +++ * +++++++ + + VdW CG2 VAL 113 - C VAL 113 2.90 7 0.10 0.31 ++ + +* + + VdW CG TRP 118 - O TRP 118 2.90 6 0.13 0.44 + +*+ + + VdW H ILE 119 - CG2 ILE 119 2.55 6 0.09 0.38 + + + + * + VdW CG1 ILE 119 - C ILE 119 2.90 6 0.09 0.33 + + + + * + VdW CG TRP 135 - C TRP 135 2.90 7 0.14 0.25 + ++ * + + + VdW O LYS 141 - N GLU 145 2.75 7 0.18 0.58 + + + + * ++ VdW O LYS 141 - CA GLU 145 2.90 6 0.09 0.35 + + + * + + VdW CG2 ILE 144 - CD1 ILE 144 3.00 6 0.10 0.30 +++ *+ + VdW CG2 ILE 144 - C ILE 144 2.90 16 0.24 0.32 ++++++++++ ++*++ + VdW O GLU 145 - N LYS 149 2.75 7 0.12 0.41 + + + + * ++ Angle PSI HIS 18 139.00 159.00 8 3.97 10.39 + + ++ +*++ Angle PSI VAL 20 124.00 144.00 6 3.31 8.93 + + + + * + Angle PHI PHE 21 -129.00 -95.00 15 7.33 10.99 ++++++++ *++ ++ + + Angle PHI VAL 31 -76.00 -56.00 17 7.87 22.05 ++++ ++++++++++*++ Angle PHI VAL 34 -81.00 -61.00 8 4.04 13.01 + + +*+++ + Angle PSI MET 35 -35.00 -15.00 7 4.11 7.75 + + + +*++ Angle PSI THR 39 120.00 150.00 11 5.85 14.72 + + + + ++ + ++*+ Angle PSI PRO 40 116.00 150.00 20 8.48 9.71 +++++++++++++++*++++ Angle PSI SER 44 123.00 143.00 6 3.52 10.88 + +*+ ++ Angle PHI ALA 45 -145.00 -125.00 7 5.12 11.57 + + ++* ++ Angle PSI LEU 47 94.00 144.00 9 5.32 12.08 + + + ++ +*+ + Angle PSI GLN 51 141.00 167.00 14 7.89 19.82 +++*++++ +++ ++ + Angle PSI ARG 52 118.00 150.00 17 9.83 16.40 ++++ ++++++*+ +++++ Angle PSI CYS 62 148.00 170.00 11 6.48 15.80 ++++ + + +++ +* Angle PHI ILE 63 -151.00 -129.00 7 4.25 13.21 + * + + +++ Angle PSI ILE 63 146.00 170.00 10 4.80 11.31 +++ +++ + + +* Angle PSI LEU 76 104.00 128.00 6 3.15 11.29 + ++ * + + Angle PHI ASP 82 -77.00 -57.00 19 11.95 22.11 ++++++++++*+++++++ + Angle PHI ASN 86 -76.00 -56.00 14 5.15 7.49 +* ++ ++ +++++ + ++ Angle PSI ASN 86 -50.00 -30.00 13 5.15 8.49 + ++++ * + +++ +++ Angle PSI GLU 105 -55.00 -35.00 20 8.41 16.48 ++++++++++++++++++*+ Angle PSI ALA 112 118.00 144.00 15 7.39 23.54 + + + +++++++ + +++* Angle PSI MET 117 113.00 151.00 10 6.31 19.38 + ++ +++ + *++ Angle PHI TRP 118 -103.00 -65.00 8 4.54 23.13 + + ++ + *++ Angle PHI ILE 119 -78.00 -50.00 18 14.78 28.00 +++++++++++++++ + *+ Angle PSI ILE 119 -43.00 -21.00 8 4.09 11.23 *+ ++ + + ++ Angle PHI ASN 120 -107.00 -79.00 9 4.83 13.66 +++ ++ + * ++ Angle PSI HIS 139 -37.00 5.00 10 6.80 20.23 ++ ++ + + + *++ Angle PSI LYS 141 -50.00 -30.00 7 2.91 9.43 + + + + + +* Angle PHI LYS 142 -75.00 -55.00 6 3.63 12.52 + + + * ++ Angle PHI PHE 143 -76.00 -56.00 6 2.73 11.39 + + + + *+ Angle PSI PHE 143 -53.00 -33.00 8 4.10 9.04 + + ++ ++ *+ Angle PSI ILE 144 -54.00 -34.00 12 14.12 36.31 + +++ + + ++* + ++ Angle PHI GLU 145 -72.00 -52.00 8 5.45 13.93 + + + + + + +* Angle PHI THR 146 -81.00 -61.00 17 8.95 15.69 +++++ + +++++ *+++++ Angle PHI PHE 147 -76.00 -56.00 7 8.22 22.83 + + + + + +* Angle PSI LYS 148 -49.00 -29.00 6 3.99 13.52 * + + + ++ Angle PHI LYS 149 -74.00 -54.00 6 2.91 9.07 + + + * ++ Angle PSI GLU 152 -51.00 -31.00 13 5.54 7.32 + + + + +++++++* + 7 violated distance constraints. 39 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 7.07 +/- 2.25 A (4.01..12.36 A; 20 structures) Average heavy atom RMSD to mean : 7.43 +/- 2.28 A (4.41..12.92 A; 20 structures)