Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 10.41 7 0.0254 0.42 13 22.8 0.32 11 2.3264 12.36 2 11.19 13 0.0272 0.57 18 23.8 0.35 12 2.0711 9.19 3 13.96 21 0.0324 0.79 20 24.6 0.39 16 2.4107 10.48 4 14.40 20 0.0351 1.16 17 24.3 0.40 13 2.1632 9.24 5 14.50 19 0.0357 1.08 16 25.4 0.39 10 1.9780 8.85 6 14.80 16 0.0346 0.90 21 28.2 0.41 6 1.7396 8.31 7 15.21 19 0.0365 0.90 19 26.1 0.37 8 1.8901 8.61 8 16.09 17 0.0336 1.22 24 29.7 0.40 13 2.5007 13.03 9 16.11 12 0.0399 1.58 14 24.3 0.41 9 2.1647 11.10 10 16.19 17 0.0351 0.78 17 27.6 0.46 12 2.5547 16.78 11 16.41 16 0.0359 1.01 23 28.2 0.41 10 2.2224 13.35 12 16.63 22 0.0391 1.48 22 26.2 0.33 12 2.3209 13.73 13 16.69 20 0.0397 1.14 18 24.7 0.38 14 2.2499 9.54 14 16.79 18 0.0388 1.56 20 24.3 0.54 13 2.4308 14.84 15 16.80 13 0.0408 1.57 19 26.0 0.46 8 1.9955 8.98 16 17.06 21 0.0362 1.18 25 27.3 0.61 18 2.6715 14.13 17 17.26 17 0.0391 1.12 22 26.5 0.41 13 2.5637 11.28 18 17.67 16 0.0357 1.11 26 29.6 0.39 13 2.4826 12.45 19 17.98 18 0.0357 1.11 24 29.3 0.47 20 3.1977 20.83 20 18.29 19 0.0430 1.46 19 28.8 0.31 7 1.9446 10.76 Ave 15.72 17 0.0360 1.11 20 26.4 0.41 12 2.2939 11.89 +/- 2.01 4 0.0041 0.32 3 2.1 0.07 3 0.3228 3.08 Min 10.41 7 0.0254 0.42 13 22.8 0.31 6 1.7396 8.31 Max 18.29 22 0.0430 1.58 26 29.7 0.61 20 3.1977 20.83 Cut 0.30 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLN 16 - H LEU 17 3.44 6 0.22 0.81 ++ ++ + * peak 222 Upper HG3 GLN 16 - H LEU 17 4.34 6 0.21 0.40 + + + + *+ peak 3168 Upper H LEU 36 - H ASP 37 3.15 7 0.34 0.96 ++++ ++ * peak 2198 Upper H LEU 36 - H ARG 38 4.35 6 0.12 0.37 ++++ *+ peak 2199 Upper HA ILE 42 - HB VAL 75 4.27 10 0.67 1.22 ++ *+ + +++++ peak 2836 Upper HB3 LEU 47 - HB VAL 71 4.68 7 0.17 0.51 + + + ++* + peak 453 Upper HG LEU 47 - H PHE 50 4.15 6 0.21 0.67 ++ + + + * peak 1734 Upper QD PHE 50 - QG1 VAL 71 3.80 12 0.31 0.85 +++ ++ +++ +*++ peak 788 Upper HA PHE 53 - H GLY 128 4.63 7 0.25 1.46 + ++ + ++ * peak 963 Upper H LEU 59 - HG LEU 59 3.24 10 0.34 0.82 + + + *++ ++++ peak 113 Upper HG LEU 59 - H CYS 62 4.28 13 0.35 1.01 ++++ +++ *++ ++ + peak 925 Upper QD1 LEU 59 - HB2 TRP 118 5.50 9 0.28 0.46 + ++ + ++ + * + peak 2216 Upper HA GLU 96 - HG12 ILE 119 5.50 7 0.22 0.37 + ++++* + peak 3201 Upper HB3 TRP 118 - HZ3 TRP 118 5.50 6 0.20 0.92 + ++ +* + peak 3686 Upper HB3 MET 126 - H GLY 128 5.50 13 0.31 0.54 ++++ +++++ + + + * peak 958 Upper HB3 PHE 127 - H GLY 128 3.38 18 0.57 1.02 +++++++++++++++*++ peak 952 Upper H LYS 140 - HA LYS 141 4.73 20 0.38 0.43 +++++++++++++++*++++ peak 1980 VdW HA ASP 28 - CD PRO 29 2.60 10 0.20 0.29 *++ + + + +++ + VdW CG LEU 36 - H ASP 37 2.55 6 0.08 0.30 + *+ + + + VdW HA ILE 42 - O VAL 75 2.30 14 0.28 0.46 + +++ ++ ++ *+++++ VdW HA LEU 47 - CD PRO 48 2.60 6 0.19 0.22 + *+ + + + VdW HB3 LEU 47 - CG2 VAL 71 2.60 8 0.12 0.40 * + + +++ ++ VdW HG LEU 59 - C LEU 59 2.50 17 0.25 0.37 ++++*+++ + ++++++ ++ VdW H TYR 60 - CG TYR 60 2.55 7 0.17 0.41 + + +* + ++ VdW CB TYR 60 - HD2 PRO 61 2.60 8 0.17 0.41 +*+ ++ + + + VdW HB3 TYR 60 - HD2 PRO 61 2.00 15 0.26 0.35 ++++*++++ + + ++ ++ VdW HA VAL 64 - CD PRO 65 2.60 8 0.17 0.22 + +++ + + + * VdW O GLU 83 - OD1 ASN 86 2.60 9 0.17 0.39 +*+ + + ++ + + VdW HG2 MET 117 - C MET 117 2.50 6 0.13 0.23 ++* + + + VdW HA TRP 118 - CE3 TRP 118 2.60 8 0.23 0.52 + + + + + * ++ VdW HA TRP 118 - HE3 TRP 118 2.00 12 0.28 0.61 ++ + + +++ ++* ++ VdW O ASN 120 - C LYS 121 2.80 11 0.21 0.39 *+++++ + ++ ++ VdW HA ASP 123 - CD PRO 124 2.60 16 0.26 0.31 ++++++++* +++++++ VdW CG PHE 127 - C PHE 127 2.90 7 0.10 0.25 + +++ * + + VdW CG2 ILE 144 - C ILE 144 2.90 7 0.11 0.31 + ++ ++* + VdW CG2 ILE 150 - C ILE 150 2.90 17 0.22 0.30 ++ +*+++++++++ +++ + Angle PSI HIS 18 139.00 159.00 12 5.23 7.83 +* + ++++ + +++ + Angle PHI VAL 34 -81.00 -61.00 6 3.29 11.46 ++ + + *+ Angle PSI PRO 48 133.00 151.00 7 3.84 10.29 ++ + + *+ + Angle PHI CYS 62 -151.00 -119.00 12 5.07 13.35 ++++++ ++ *++ + Angle PSI CYS 62 148.00 170.00 9 4.56 9.62 + +++ + + +* + Angle PHI ALA 89 -75.00 -55.00 8 4.61 8.56 + ++ + + + + * Angle PHI VAL 90 -72.00 -52.00 10 3.67 7.44 + ++ +++*+ ++ Angle PSI VAL 90 -56.00 -34.00 11 5.78 12.87 ++++ ++ +++ +* Angle PHI GLU 91 -77.00 -57.00 10 6.33 13.73 ++ + +++ *++ + Angle PHI ASN 93 -85.00 -59.00 11 5.04 7.98 ++ + + + ++ ++ *+ Angle PSI TYR 95 143.00 167.00 9 4.51 8.19 + + +* ++++ + Angle PHI GLU 96 -157.00 -125.00 8 3.79 6.39 +++ + ++ * + Angle PSI MET 117 116.00 154.00 18 8.46 12.95 +++++ ++ *++++++++++ Angle PHI TRP 118 -129.00 -69.00 20 9.24 16.78 +++++++++*++++++++++ Angle PSI ASN 120 -9.00 11.00 14 6.53 9.57 + +++++++ *+ + + ++ 17 violated distance constraints. 19 violated van der Waals constraints. 15 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.66 +/- 0.10 A (0.47..0.88 A; 20 structures) Average heavy atom RMSD to mean : 1.18 +/- 0.09 A (1.06..1.40 A; 20 structures)