Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.52 0 0.0062 0.16 4 6.2 0.30 0 0.6006 3.05 2 1.66 0 0.0068 0.16 3 6.7 0.30 0 0.6712 3.21 3 1.76 0 0.0079 0.19 4 6.6 0.30 0 0.8159 3.99 4 1.87 0 0.0076 0.16 4 6.8 0.30 0 0.6826 3.14 5 1.92 0 0.0080 0.20 4 7.5 0.30 0 0.5826 2.85 6 1.93 0 0.0067 0.18 4 7.8 0.30 0 0.8872 4.99 7 1.93 0 0.0079 0.16 3 7.7 0.30 0 0.6886 2.98 8 1.95 0 0.0083 0.20 3 7.5 0.29 0 0.8351 3.72 9 1.96 0 0.0077 0.19 4 7.5 0.27 0 0.6876 4.91 10 2.01 1 0.0085 0.31 3 7.3 0.30 1 0.8042 5.35 11 2.02 3 0.0093 0.44 5 7.5 0.27 0 0.6020 2.77 12 2.02 1 0.0082 0.31 4 7.4 0.29 1 0.9196 5.59 13 2.09 0 0.0077 0.17 4 8.4 0.30 0 0.6848 2.91 14 2.09 1 0.0085 0.28 5 8.0 0.30 0 0.8247 4.15 15 2.10 2 0.0081 0.27 3 7.7 0.29 0 0.8579 4.95 16 2.14 1 0.0094 0.25 5 7.0 0.30 2 0.9938 9.01 17 2.14 1 0.0089 0.31 4 7.7 0.30 1 0.8740 5.21 18 2.14 1 0.0089 0.23 5 7.9 0.31 0 0.7221 3.62 19 2.16 1 0.0104 0.32 4 7.5 0.30 0 0.7422 3.56 20 2.16 0 0.0079 0.20 5 8.2 0.30 0 0.7406 3.41 Ave 1.98 1 0.0081 0.23 4 7.4 0.30 0 0.7609 4.17 +/- 0.17 1 0.0009 0.07 1 0.5 0.01 1 0.1113 1.44 Min 1.52 0 0.0062 0.16 3 6.2 0.27 0 0.5826 2.77 Max 2.16 3 0.0104 0.44 5 8.4 0.31 2 0.9938 9.01 Cut 0.20 0.20 5.00 Constraints violated in 1 or more structures: # mean max. 1 5 10 15 20 Upper H LEU 15 - HB3 LEU 15 3.38 1 0.03 0.44 * peak 2007 Upper HA LEU 15 - QQD LEU 15 2.75 1 0.08 0.20 * peak 50 Upper HA LEU 15 - QD2 LEU 15 3.14 1 0.06 0.23 * peak 50 Upper HA LEU 15 - H GLN 16 3.24 3 0.05 0.32 + + * peak 220 Upper QG1 VAL 20 - H LYS 114 4.03 1 0.02 0.31 * peak 2804 Upper QG ARG 54 - QB TRP 130 4.26 1 0.03 0.28 * peak 3555 Upper H ARG 58 - QQD LEU 59 5.44 1 0.02 0.27 * peak 2174 Upper H MET 77 - QE MET 77 4.15 1 0.05 0.20 * peak 4340 Upper QG2 VAL 98 - H THR 99 3.74 1 0.01 0.23 * peak 2462 Upper HG2 MET 117 - H TRP 118 4.67 1 0.01 0.25 * peak 913 VdW HA ASP 28 - CD PRO 29 2.60 20 0.25 0.31 +++++++++++++++++*++ 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 CD2 LEU 55 - C LEU 55 3.10 1 0.01 0.20 * VdW CG1 VAL 75 - C VAL 75 2.90 8 0.20 0.25 ++* + + +++ VdW O ASN 107 - CB SER 108 2.90 1 0.03 0.21 * VdW CG MET 117 - C MET 117 2.90 3 0.13 0.24 + * + VdW O ASN 120 - C LYS 121 2.80 5 0.10 0.22 * ++ + + VdW HA ASP 123 - CD PRO 124 2.60 11 0.20 0.30 +* + ++ +++++ + VdW C ASP 123 - H ASP 125 2.45 1 0.02 0.22 * VdW CG PHE 132 - C PHE 132 2.90 5 0.06 0.25 * ++ + + VdW O LYS 155 - C LYS 156 2.80 1 0.01 0.21 * VdW HA LYS 156 - CD PRO 157 2.60 2 0.06 0.29 * + VdW O HIS 167 - CG2 VAL 168 2.90 1 0.01 0.22 * Angle PHI ASN 93 -85.00 -59.00 3 3.37 5.59 + * + Angle PSI MET 117 116.00 154.00 1 3.01 9.01 * Angle PHI TRP 118 -129.00 -69.00 1 2.90 5.48 * 10 violated distance constraints. 3 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.49 +/- 0.08 A (0.39..0.65 A; 20 structures) Average heavy atom RMSD to mean : 0.99 +/- 0.08 A (0.89..1.18 A; 20 structures)