Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.61 5 0.0071 0.27 5 7.5 0.31 7 2.4840 16.29 2 3.83 2 0.0065 0.26 5 7.7 0.31 7 2.5281 16.02 3 3.88 5 0.0087 0.28 4 8.4 0.31 7 2.4878 15.95 4 4.02 8 0.0093 0.28 3 9.3 0.32 9 2.6065 15.92 5 4.10 5 0.0086 0.23 7 9.3 0.31 8 2.4735 16.49 6 4.10 8 0.0126 0.40 5 8.2 0.31 8 2.5445 16.21 7 4.28 5 0.0093 0.30 6 8.9 0.36 6 2.5420 16.51 8 4.44 5 0.0088 0.30 8 10.2 0.33 10 2.5305 16.69 9 4.53 8 0.0089 0.26 9 10.4 0.30 8 2.5902 16.84 10 4.65 4 0.0140 0.61 5 8.8 0.32 9 2.6710 16.16 11 4.70 9 0.0119 0.30 9 9.0 0.31 9 2.6603 16.24 12 4.76 6 0.0090 0.28 9 9.7 0.29 9 2.7206 17.05 13 4.78 11 0.0117 0.30 4 11.5 0.32 11 2.7161 16.08 14 4.92 12 0.0186 0.50 3 8.8 0.41 6 2.5537 16.29 15 5.01 8 0.0090 0.25 7 11.0 0.38 9 2.6341 16.24 16 5.48 12 0.0131 0.32 9 12.2 0.35 11 2.7570 16.34 17 5.92 7 0.0201 0.87 9 11.2 0.32 9 2.6410 16.92 18 6.12 6 0.0091 0.29 13 13.1 0.40 11 2.8071 16.52 19 6.69 17 0.0158 0.39 13 14.8 0.35 9 2.7778 16.90 20 6.97 12 0.0217 0.81 10 12.1 0.33 8 2.8152 18.13 Ave 4.84 8 0.0117 0.37 7 10.1 0.33 9 2.6270 16.49 +/- 0.92 3 0.0042 0.18 3 1.9 0.03 1 0.1075 0.50 Min 3.61 2 0.0065 0.23 3 7.5 0.29 6 2.4735 15.92 Max 6.97 17 0.0217 0.87 13 14.8 0.41 11 2.8152 18.13 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QB PHE 132 - HE1 HIS 139 5.34 20 0.27 0.30 +++++++*++++++++++++ peak 968 Upper H GLU 134 - HE1 HIS 139 4.45 12 0.10 0.16 +++*++ ++ +++ + peak 182 Upper HB THR 146 - H LYS 148 5.50 6 0.05 0.14 * ++ ++ + peak 294 VdW CB ASP 28 - CD PRO 29 3.20 7 0.10 0.31 + ++ + ++* VdW HA THR 39 - CD PRO 40 2.60 11 0.23 0.30 ++ +++ + + + ++* VdW CG1 VAL 64 - C VAL 64 2.90 6 0.09 0.33 + + ++ + * VdW H TRP 118 - CG TRP 118 2.55 6 0.10 0.36 +++ +* + VdW HA TRP 135 - HB2 HIS 139 2.00 20 0.23 0.29 +++++++++++++++++++* VdW C LEU 138 - H LYS 140 2.45 20 0.31 0.35 +++++++++++++++*++++ Angle PSI MET 117 118.00 156.00 9 4.85 7.69 + +*++ + +++ Angle PHI TRP 118 -127.00 -59.00 13 5.64 8.81 + + +++*++ ++++ + Angle PSI GLU 134 -54.00 -34.00 20 12.14 13.73 +++++++++++++++++*++ Angle PHI TRP 135 -73.00 -53.00 20 7.62 8.63 +++++++++++*++++++++ Angle PHI LYS 136 -73.00 -53.00 20 16.13 17.05 +++++++++++*++++++++ Angle PSI LYS 136 -52.00 -32.00 20 13.90 16.66 +++++++++++++++++++* Angle PSI ARG 137 -51.00 -31.00 20 16.12 18.13 +++++++++++++++++++* Angle PHI LEU 138 -91.00 -71.00 20 8.60 12.65 +++++++++++++++++++* Angle PSI HIS 139 -41.00 -1.00 13 5.17 8.77 ++++++ ++++ + *+ 3 violated distance constraints. 9 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 5.17 +/- 1.51 A (3.07..8.40 A) Average heavy atom RMSD to mean : 5.50 +/- 1.45 A (3.46..8.49 A)