Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.19 1 0.0054 0.22 2 5.3 0.29 0 0.5314 2.84 2 1.28 1 0.0066 0.24 3 5.5 0.29 0 0.5604 2.91 3 1.32 1 0.0063 0.25 2 6.1 0.29 0 0.6499 3.89 4 1.44 2 0.0062 0.25 3 6.1 0.29 1 0.7731 5.13 5 1.47 2 0.0072 0.25 3 6.0 0.29 0 0.5354 2.83 6 1.62 1 0.0066 0.26 4 6.7 0.30 0 0.6695 4.18 7 1.66 6 0.0103 0.36 2 5.9 0.30 0 0.6867 4.35 8 1.70 1 0.0066 0.21 2 7.5 0.29 0 0.5771 3.04 9 1.75 2 0.0068 0.25 5 6.5 0.30 0 0.7328 4.57 10 1.79 3 0.0079 0.28 3 6.9 0.30 1 0.8213 5.01 11 1.84 1 0.0070 0.31 4 7.2 0.30 1 0.7546 5.30 12 1.86 2 0.0081 0.39 3 7.3 0.28 1 0.7554 5.48 13 1.87 1 0.0062 0.22 3 7.3 0.30 0 0.7660 3.82 14 1.88 2 0.0087 0.46 4 6.4 0.30 1 0.7166 5.42 15 1.96 1 0.0071 0.26 3 7.2 0.30 1 0.8265 5.05 16 1.98 4 0.0104 0.35 3 6.7 0.29 1 0.7044 5.20 17 1.99 0 0.0059 0.17 7 7.7 0.30 1 0.7620 5.22 18 1.99 3 0.0090 0.24 3 8.1 0.30 0 0.8476 4.33 19 2.00 2 0.0070 0.25 5 7.2 0.30 0 0.7926 4.57 20 2.04 3 0.0076 0.24 3 8.0 0.29 0 0.7299 4.64 Ave 1.73 2 0.0073 0.27 3 6.8 0.30 0 0.7097 4.39 +/- 0.26 1 0.0013 0.07 1 0.8 0.01 0 0.0935 0.88 Min 1.19 0 0.0054 0.17 2 5.3 0.28 0 0.5314 2.83 Max 2.04 6 0.0104 0.46 7 8.1 0.30 1 0.8476 5.48 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 3.20 2 0.04 0.36 * + peak 220 Upper QQD LEU 17 - H SER 81 4.01 1 0.05 0.21 * peak 2788 Upper HA ASN 19 - QQG VAL 75 4.08 2 0.03 0.34 + * peak 2784 Upper QG1 VAL 20 - H LYS 114 4.02 3 0.04 0.27 * ++ peak 2804 Upper QD PHE 26 - HA ILE 32 4.29 1 0.01 0.20 * peak 673 Upper H VAL 43 - HB VAL 75 4.38 1 0.02 0.21 * peak 2781 Upper QB LEU 59 - HZ2 TRP 118 4.97 1 0.03 0.21 * peak 543 Upper H TYR 60 - QB MET 126 5.03 1 0.04 0.23 * peak 789 Upper HA VAL 75 - HG LEU 76 4.96 1 0.02 0.31 * peak 4648 Upper H MET 77 - QE MET 77 4.22 1 0.04 0.26 * peak 4340 Upper QB GLU 85 - QB ASN 86 4.37 1 0.01 0.28 * peak 2522 Upper H GLU 94 - QG GLU 94 3.89 1 0.02 0.23 * peak 1216 Upper HB2 TYR 95 - QD TYR 116 4.08 1 0.02 0.22 * peak 96 Upper H THR 99 - HB THR 99 3.30 6 0.06 0.22 * + + ++ + peak 2201 Upper H LYS 121 - H ALA 122 3.97 1 0.03 0.46 * peak 1222 Upper HA ASP 123 - H ASP 125 3.87 1 0.03 0.39 * peak 1087 Upper QG PRO 124 - H ASP 125 4.03 1 0.01 0.26 * peak 1092 Upper QG2 ILE 144 - HA LYS 148 3.83 2 0.06 0.24 +* peak 1121 Upper H MET 151 - QG MET 151 3.65 1 0.01 0.21 * peak 1452 Upper H VAL 168 - H LEU 169 4.09 9 0.11 0.25 ++++ + + + *+ peak 1899 Upper HA ASP 172 - H GLN 173 3.33 1 0.01 0.22 * peak 1283 VdW HA ASP 28 - CD PRO 29 2.60 20 0.26 0.30 +++++++++++++*++++++ VdW CG2 ILE 32 - C ILE 32 2.90 1 0.15 0.21 * VdW HA THR 39 - CD PRO 40 2.60 20 0.30 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 5 0.17 0.23 + + * + + VdW N VAL 79 - CG2 VAL 79 2.85 1 0.01 0.24 * VdW HG2 GLU 91 - C GLU 91 2.50 1 0.01 0.30 * VdW O ASN 120 - C LYS 121 2.80 1 0.04 0.22 * VdW HA ASP 123 - CD PRO 124 2.60 10 0.19 0.30 + + *++ ++ + ++ VdW C ASP 123 - H ASP 125 2.45 1 0.02 0.20 * VdW CG PHE 132 - C PHE 132 2.90 3 0.03 0.23 + * + VdW CG LYS 155 - C LYS 155 2.90 1 0.01 0.22 * VdW HA LYS 156 - CD PRO 157 2.60 1 0.05 0.29 * VdW CG2 ILE 165 - CD1 ILE 165 3.00 1 0.01 0.24 * Angle PSI LEU 76 104.00 128.00 1 1.32 5.20 * Angle PSI GLY 92 -48.00 -18.00 1 2.32 5.05 * Angle PHI ASN 93 -85.00 -59.00 5 3.33 5.48 + ++* + Angle PHI TYR 95 -138.00 -108.00 1 1.82 5.42 * 21 violated distance constraints. 4 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.50 +/- 0.09 A (0.35..0.67 A; 20 structures) Average heavy atom RMSD to mean : 0.99 +/- 0.09 A (0.85..1.27 A; 20 structures)