Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.83 7 0.0143 0.38 7 10.7 0.30 3 1.3021 6.56 2 3.88 8 0.0140 0.28 6 11.0 0.31 2 1.2083 5.33 3 3.88 8 0.0148 0.31 7 10.8 0.31 1 1.2032 5.05 4 4.00 7 0.0139 0.34 8 10.8 0.30 3 1.2507 6.74 5 4.01 9 0.0135 0.25 9 11.9 0.32 2 1.1281 5.60 6 4.03 8 0.0144 0.38 6 10.7 0.31 4 1.3388 7.89 7 4.05 8 0.0153 0.46 6 11.1 0.29 3 1.1600 6.56 8 4.08 7 0.0151 0.29 6 11.2 0.30 1 1.1639 5.28 9 4.10 10 0.0151 0.35 8 10.7 0.30 1 1.1704 7.51 10 4.16 7 0.0149 0.37 6 11.5 0.30 5 1.3936 7.04 11 4.19 10 0.0157 0.34 7 10.8 0.32 3 1.1932 5.73 12 4.21 10 0.0155 0.37 5 11.9 0.30 2 1.1426 5.10 13 4.22 12 0.0161 0.40 5 11.5 0.30 0 1.1325 4.98 14 4.23 11 0.0155 0.31 5 11.7 0.30 3 1.2727 5.83 15 4.25 6 0.0147 0.36 6 11.9 0.30 1 1.3014 7.12 16 4.27 5 0.0143 0.39 7 12.7 0.30 1 1.2004 7.38 17 4.34 6 0.0148 0.36 6 12.3 0.34 1 1.2540 5.11 18 4.34 9 0.0149 0.40 9 11.9 0.33 1 1.0625 5.17 19 4.40 11 0.0158 0.33 8 11.8 0.30 2 1.2356 8.29 20 4.40 9 0.0149 0.37 8 11.1 0.31 6 1.4642 7.92 Ave 4.14 8 0.0149 0.35 7 11.4 0.31 2 1.2289 6.31 +/- 0.17 2 0.0007 0.05 1 0.6 0.01 1 0.0944 1.09 Min 3.83 5 0.0135 0.25 5 10.7 0.29 0 1.0625 4.98 Max 4.40 12 0.0161 0.46 9 12.7 0.34 6 1.4642 8.29 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD1 LEU 17 - HA3 GLY 78 3.97 9 0.11 0.27 *+ + +++ + + + peak 3088 Upper QD2 LEU 17 - HA3 GLY 78 3.97 9 0.15 0.38 *+ + +++ + + + peak 527 Upper QD PHE 21 - QQG VAL 71 3.47 8 0.19 0.30 +* + + +++ + peak 3330 Upper HA LEU 36 - HG LEU 36 3.41 15 0.20 0.25 + +++ ++++ *++++++ peak 3072 Upper HA ILE 42 - QB LEU 76 4.12 12 0.21 0.25 ++ +++ ++++ ++* peak 2839 Upper QG1 VAL 98 - HG2 MET 117 4.30 7 0.12 0.37 + ++ +* + + peak 915 Upper H THR 99 - HB THR 99 3.30 10 0.12 0.24 + + ++ + + ++*+ peak 2201 Upper HA LYS 141 - QD1 ILE 144 4.09 16 0.19 0.26 *++++++++++ ++ + ++ peak 2086 Upper QD1 ILE 144 - H GLU 145 4.31 17 0.23 0.28 ++++ +++++++++ ++*+ peak 2091 Upper H VAL 168 - H LEU 169 4.09 10 0.14 0.25 + + + *++ + +++ peak 1899 VdW HA ASP 28 - CD PRO 29 2.60 19 0.25 0.30 *++++++++++++ ++++++ VdW CG2 ILE 32 - C ILE 32 2.90 9 0.20 0.26 ++++ *+ + ++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++++++*+++++++++++ VdW CG1 VAL 75 - C VAL 75 2.90 14 0.21 0.26 +*+ + ++++ +++ +++ VdW O ARG 104 - O ASN 107 2.60 20 0.27 0.32 ++++*+++++++++++++++ VdW O ASN 120 - C LYS 121 2.80 18 0.25 0.34 +++++++ +++++++ *+++ VdW HA ASP 123 - CD PRO 124 2.60 17 0.27 0.31 ++++++ +++++ +++++ * Angle PSI CYS 62 148.00 170.00 9 4.74 6.45 ++ *+++ ++ + Angle PHI ILE 63 -151.00 -129.00 10 5.21 7.04 ++ ++++ *+ + + Angle PHI GLU 105 -68.00 -48.00 6 3.67 8.29 + ++ + *+ Angle PHI TRP 118 -129.00 -69.00 10 4.91 7.38 ++ ++ + + + *+ + 10 violated distance constraints. 4 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.43 +/- 0.07 A (0.32..0.56 A; 20 structures) Average heavy atom RMSD to mean : 0.97 +/- 0.06 A (0.82..1.07 A; 20 structures)