Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.64 0 0.0075 0.20 2 6.7 0.30 2 0.7894 5.57 2 1.70 0 0.0076 0.20 3 6.8 0.30 0 0.7155 4.29 3 1.78 1 0.0081 0.26 3 7.0 0.28 0 0.7333 4.75 4 1.78 0 0.0074 0.20 3 6.9 0.30 0 0.8259 4.65 5 1.81 0 0.0075 0.20 3 7.3 0.30 0 0.7555 4.83 6 1.83 1 0.0079 0.23 2 6.6 0.29 2 0.9329 7.13 7 1.87 1 0.0081 0.24 3 6.9 0.30 1 0.8041 6.82 8 1.89 1 0.0088 0.27 4 7.1 0.30 0 0.8296 4.87 9 1.91 0 0.0067 0.16 5 7.5 0.29 0 0.6854 4.72 10 2.00 1 0.0089 0.31 5 7.6 0.29 0 0.7967 4.09 11 2.05 1 0.0081 0.30 5 8.1 0.29 0 0.7069 3.79 12 2.17 1 0.0076 0.21 6 8.2 0.30 0 0.7193 3.33 13 2.20 2 0.0096 0.51 4 7.4 0.30 0 0.7740 4.57 14 2.22 0 0.0086 0.16 3 8.7 0.29 0 0.7820 4.67 15 2.23 1 0.0094 0.32 5 7.6 0.30 0 0.8080 4.56 16 2.27 1 0.0088 0.24 3 8.0 0.30 3 1.0892 7.59 17 2.29 2 0.0096 0.39 4 8.4 0.28 0 0.8337 4.79 18 2.29 1 0.0088 0.29 3 9.2 0.28 1 0.9626 8.06 19 2.32 1 0.0103 0.53 3 7.8 0.29 2 0.8309 5.92 20 2.32 4 0.0114 0.51 4 7.0 0.28 1 0.8254 5.01 Ave 2.03 1 0.0085 0.28 4 7.5 0.29 1 0.8100 5.20 +/- 0.23 1 0.0011 0.11 1 0.7 0.01 1 0.0930 1.24 Min 1.64 0 0.0067 0.16 2 6.6 0.28 0 0.6854 3.33 Max 2.32 4 0.0114 0.53 6 9.2 0.30 3 1.0892 8.06 Cut 0.20 0.20 5.00 Constraints violated in 1 or more structures: # mean max. 1 5 10 15 20 Upper HA LEU 15 - H GLN 16 3.24 2 0.03 0.32 + * peak 220 Upper H GLN 16 - QG GLN 16 3.63 1 0.02 0.39 * peak 223 Upper QG1 VAL 20 - H LYS 114 4.03 1 0.02 0.30 * peak 2804 Upper H GLU 85 - HG2 GLU 85 4.13 1 0.02 0.30 * peak 465 Upper H GLU 85 - HG3 GLU 85 4.13 2 0.03 0.27 + * peak 466 Upper QB ASN 86 - QQG VAL 90 4.20 1 0.03 0.21 * peak 2360 Upper HB VAL 98 - H THR 99 3.28 1 0.03 0.53 * peak 1806 Upper H THR 99 - HB THR 99 3.34 1 0.12 0.20 * peak 2614 Upper HG2 MET 117 - H TRP 118 4.67 3 0.04 0.29 ++ * peak 913 Upper HA ASP 123 - H ASP 125 3.92 1 0.02 0.24 * peak 1087 Upper HD1 TRP 135 - H LYS 136 4.75 2 0.05 0.51 + * peak 1517 Upper HH2 TRP 135 - QB LEU 138 4.43 2 0.03 0.26 * + peak 369 Upper QG2 ILE 144 - QG GLU 145 4.48 1 0.02 0.44 * peak 4236 VdW CG GLN 16 - C GLN 16 2.90 1 0.01 0.22 * VdW HA ASP 28 - CD PRO 29 2.60 20 0.26 0.30 +++++++++++*++++++++ VdW CG2 ILE 32 - C ILE 32 2.90 2 0.15 0.22 + * VdW O LEU 36 - N ARG 38 2.75 1 0.02 0.20 * VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++++*+++++++++++++ VdW N LEU 55 - CD1 LEU 55 3.05 1 0.01 0.23 * VdW CG1 VAL 75 - C VAL 75 2.90 12 0.21 0.25 ++ ++++++ + +*+ VdW CG MET 117 - C MET 117 2.90 2 0.13 0.24 * + VdW O ASN 120 - C LYS 121 2.80 4 0.05 0.23 +*+ + VdW HA ASP 123 - CD PRO 124 2.60 6 0.18 0.30 + +++ + * VdW H MET 126 - CG MET 126 2.55 1 0.01 0.22 * VdW CG PHE 132 - C PHE 132 2.90 1 0.01 0.23 * VdW HA LYS 156 - CD PRO 157 2.60 1 0.05 0.24 * VdW CG2 ILE 165 - CD1 ILE 165 3.00 1 0.01 0.24 * Angle PSI VAL 34 -51.00 -31.00 1 0.95 5.08 * Angle PHI ASN 93 -85.00 -59.00 1 3.18 5.25 * Angle PSI MET 117 116.00 154.00 6 4.30 8.06 + ++ + *+ Angle PHI TRP 118 -129.00 -69.00 3 3.75 7.59 + * + Angle PHI LYS 136 -73.00 -53.00 1 0.62 5.01 * 13 violated distance constraints. 5 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.53 +/- 0.09 A (0.40..0.76 A; 20 structures) Average heavy atom RMSD to mean : 1.01 +/- 0.08 A (0.87..1.17 A; 20 structures)