Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.37 2 0.0105 0.27 5 8.3 0.29 0 0.7215 3.83 2 2.40 2 0.0106 0.36 6 7.3 0.30 1 0.8372 5.20 3 2.49 2 0.0107 0.22 5 8.9 0.30 0 0.7854 3.87 4 2.54 4 0.0109 0.27 4 9.1 0.30 1 0.9067 5.23 5 2.59 0 0.0101 0.19 7 8.3 0.30 0 0.7927 4.36 6 2.68 3 0.0123 0.32 5 8.4 0.29 0 0.7116 3.04 7 2.70 2 0.0104 0.25 5 9.6 0.29 0 0.8369 4.31 8 2.70 3 0.0114 0.28 5 8.2 0.30 0 0.9014 4.86 9 2.70 0 0.0098 0.17 5 9.5 0.30 3 1.0526 5.91 10 2.78 1 0.0106 0.25 5 9.4 0.29 1 0.9062 5.41 11 2.78 4 0.0110 0.27 7 9.0 0.30 1 0.9584 5.92 12 2.84 3 0.0110 0.30 5 8.9 0.30 1 1.0229 6.95 13 2.86 4 0.0123 0.27 3 9.0 0.30 2 1.0084 5.69 14 2.88 4 0.0122 0.33 6 8.7 0.30 2 1.1013 9.85 15 2.94 2 0.0119 0.27 6 9.6 0.30 1 0.9840 5.17 16 2.99 3 0.0130 0.38 6 9.3 0.29 0 0.8380 4.12 17 3.02 3 0.0110 0.25 5 10.3 0.30 1 0.9637 5.05 18 3.03 8 0.0143 0.37 5 8.6 0.29 0 0.6634 2.73 19 3.03 3 0.0121 0.35 6 9.1 0.30 1 1.0439 5.24 20 3.03 7 0.0126 0.26 4 9.5 0.30 0 0.8628 4.21 Ave 2.77 3 0.0114 0.28 5 8.9 0.30 1 0.8949 5.05 +/- 0.21 2 0.0011 0.05 1 0.6 0.00 1 0.1197 1.48 Min 2.37 0 0.0098 0.17 3 7.3 0.29 0 0.6634 2.73 Max 3.03 8 0.0143 0.38 7 10.3 0.30 3 1.1013 9.85 Cut 0.20 0.20 5.00 Constraints violated in 1 or more structures: # mean max. 1 5 10 15 20 Upper HA SER 14 - H LEU 15 3.35 1 0.01 0.20 * peak 75 Upper HA LEU 15 - H GLN 16 3.20 2 0.05 0.36 + * peak 220 Upper H LEU 17 - HG LEU 17 3.72 7 0.08 0.25 +++ + + * + peak 4749 Upper QD2 LEU 17 - H HIS 18 4.55 5 0.08 0.25 +* + + + peak 93 Upper HA ASN 19 - HB VAL 20 4.59 1 0.02 0.21 * peak 112 Upper QG1 VAL 20 - H LYS 114 3.97 1 0.02 0.35 * peak 2804 Upper QE MET 35 - HB2 ASN 86 4.53 1 0.05 0.20 * peak 1864 Upper HA GLN 51 - QE PHE 53 4.99 2 0.07 0.37 + * peak 679 Upper QB GLN 51 - QD PHE 53 3.94 2 0.03 0.33 + * peak 124 Upper HA VAL 64 - HG3 MET 117 4.82 1 0.01 0.22 * peak 3393 Upper H MET 77 - QE MET 77 4.08 1 0.02 0.26 * peak 4340 Upper H GLU 85 - QG GLU 85 3.56 2 0.02 0.21 * + peak 466 Upper H GLU 85 - HG3 GLU 85 4.08 2 0.03 0.33 * + peak 466 Upper QB ASN 86 - QQG VAL 90 4.15 4 0.06 0.25 + +* + peak 2360 Upper H VAL 98 - QE MET 117 4.62 1 0.04 0.27 * peak 4352 Upper HB VAL 98 - H THR 99 3.24 1 0.02 0.38 * peak 1806 Upper QQG VAL 98 - H THR 115 3.94 1 0.01 0.29 * peak 2465 Upper H THR 99 - HB THR 99 3.28 9 0.12 0.28 + * + +++ + ++ peak 2614 Upper QD1 ILE 102 - QE MET 111 3.20 1 0.01 0.23 * peak 4385 Upper H ARG 104 - H GLU 109 4.38 1 0.02 0.23 * peak 251 Upper HG2 LYS 110 - H MET 111 4.68 1 0.01 0.22 * peak 4753 Upper H MET 111 - QG MET 111 3.84 1 0.09 0.23 * peak 3388 Upper H MET 111 - HG3 MET 111 4.40 2 0.07 0.27 * + peak 847 Upper HG2 MET 117 - H TRP 118 4.59 1 0.01 0.28 * peak 913 Upper QG2 ILE 144 - QG GLU 145 4.40 1 0.01 0.21 * peak 4236 Upper QG2 ILE 144 - HA LYS 148 3.70 1 0.09 0.30 * peak 1121 Upper H VAL 168 - H LEU 169 4.09 7 0.10 0.25 +* + + ++ + peak 1899 VdW HA ASP 28 - CD PRO 29 2.60 20 0.27 0.28 ++++++++++++*+++++++ VdW CG2 ILE 32 - C ILE 32 2.90 15 0.21 0.24 ++++++ + ++ +*+++ + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++++++*+++++++++++ VdW H LEU 55 - CD1 LEU 55 2.55 1 0.01 0.28 * VdW CD2 LEU 55 - C LEU 55 3.10 1 0.01 0.26 * VdW CG1 VAL 75 - C VAL 75 2.90 19 0.25 0.28 +++++++++++++*+++++ VdW CG GLU 91 - C GLU 91 2.90 1 0.01 0.23 * VdW CG1 VAL 103 - C VAL 103 2.90 2 0.04 0.26 * + VdW CG2 THR 115 - C THR 115 2.90 1 0.07 0.20 * VdW CG MET 117 - C MET 117 2.90 3 0.14 0.24 ++ * VdW O ASN 120 - C LYS 121 2.80 1 0.08 0.22 * VdW HA ASP 123 - CD PRO 124 2.60 9 0.20 0.30 ++ + ++ +* ++ VdW O TRP 130 - N PHE 132 2.75 1 0.01 0.21 * VdW CB ASN 131 - H PHE 132 2.55 1 0.01 0.20 * VdW CG PHE 132 - C PHE 132 2.90 5 0.06 0.25 + + + * + VdW CG ARG 137 - C ARG 137 2.90 1 0.11 0.21 * VdW HA LYS 156 - CD PRO 157 2.60 2 0.06 0.24 + * VdW N VAL 168 - CG2 VAL 168 2.85 1 0.01 0.22 * VdW N LEU 169 - CD1 LEU 169 3.05 1 0.01 0.23 * Angle PHI ASN 93 -85.00 -59.00 7 4.09 5.92 + + ++* + + Angle PSI MET 117 116.00 154.00 4 3.56 9.85 + +* + Angle PHI TRP 118 -129.00 -69.00 3 3.29 5.69 + *+ Angle PHI PHE 143 -76.00 -56.00 1 1.57 6.95 * 27 violated distance constraints. 4 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.45 +/- 0.08 A (0.37..0.63 A; 20 structures) Average heavy atom RMSD to mean : 0.97 +/- 0.07 A (0.86..1.17 A; 20 structures)