Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.37 3 0.0119 0.32 7 10.2 0.30 3 1.2592 6.73 2 3.45 6 0.0135 0.37 5 10.0 0.31 1 1.0587 5.28 3 3.57 3 0.0120 0.24 6 10.4 0.42 4 1.2455 7.18 4 3.59 4 0.0129 0.27 6 9.5 0.33 4 1.2810 7.26 5 3.65 4 0.0116 0.23 7 11.1 0.35 4 1.1977 6.31 6 3.66 5 0.0134 0.34 4 10.4 0.37 2 1.2007 7.96 7 3.70 6 0.0144 0.35 4 10.8 0.30 3 1.2321 5.78 8 3.70 5 0.0147 0.46 6 9.5 0.34 3 1.2439 7.47 9 3.76 4 0.0123 0.31 7 10.7 0.48 3 1.1764 7.67 10 3.80 6 0.0124 0.25 9 11.4 0.30 3 1.3193 7.54 11 3.82 6 0.0132 0.36 7 10.7 0.39 3 1.2082 5.81 12 4.02 8 0.0151 0.35 5 11.4 0.30 4 1.2336 8.02 13 4.03 3 0.0130 0.34 7 11.8 0.41 3 1.1912 7.38 14 4.04 5 0.0136 0.37 9 11.0 0.46 2 1.1670 7.11 15 4.13 6 0.0152 0.56 5 11.5 0.32 3 1.2483 5.93 16 4.19 5 0.0148 0.36 8 12.1 0.31 2 1.1739 7.19 17 4.21 4 0.0139 0.32 6 12.3 0.30 6 1.4946 7.94 18 4.25 8 0.0148 0.45 9 11.0 0.43 2 1.1487 5.75 19 4.32 7 0.0149 0.57 8 12.1 0.30 2 1.3314 6.09 20 4.32 11 0.0152 0.34 6 11.7 0.33 3 1.1972 7.70 Ave 3.88 5 0.0136 0.36 7 11.0 0.35 3 1.2304 6.91 +/- 0.29 2 0.0012 0.09 1 0.8 0.06 1 0.0847 0.85 Min 3.37 3 0.0116 0.23 4 9.5 0.30 1 1.0587 5.28 Max 4.32 11 0.0152 0.57 9 12.3 0.48 6 1.4946 8.02 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 6 0.08 0.30 + + *+ ++ peak 3088 Upper QD2 LEU 17 - HA3 GLY 78 3.97 7 0.11 0.35 + + +* ++ + peak 527 Upper QD PHE 21 - QQG VAL 71 3.47 8 0.19 0.23 + + ++ * +++ peak 3330 Upper HA LEU 36 - HG LEU 36 3.41 13 0.20 0.21 ++++* + +++ + +++ peak 3072 Upper H THR 99 - HB THR 99 3.30 7 0.08 0.24 + ++ + +* + peak 2201 Upper H VAL 168 - H LEU 169 4.09 9 0.12 0.25 ++ + *++ ++ + peak 1899 VdW HA ASP 28 - CD PRO 29 2.60 19 0.25 0.28 +++++ +++++*++++++++ VdW CG2 ILE 32 - C ILE 32 2.90 9 0.19 0.23 + + ++*+ + + + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 *+++++++++++++++++++ VdW CG1 VAL 75 - C VAL 75 2.90 8 0.15 0.22 + + + + * ++ + VdW O ARG 104 - O ASN 107 2.60 20 0.27 0.31 +++++++++++++++++++* VdW O ASN 120 - C LYS 121 2.80 19 0.34 0.48 ++++++++*+++++++ +++ VdW HA ASP 123 - CD PRO 124 2.60 17 0.26 0.30 +++++ ++++*+++ ++++ Angle PSI CYS 62 148.00 170.00 12 5.25 7.00 + +++ +++ +*+ + + Angle PHI ILE 63 -151.00 -129.00 14 5.53 7.11 + +++ ++++ +*+ ++ + Angle PHI GLU 105 -68.00 -48.00 8 4.08 8.02 + + ++ *+ ++ Angle PHI TRP 118 -129.00 -69.00 6 4.44 6.02 +++ ++ * Angle PSI ASN 120 -9.00 11.00 7 4.87 7.70 ++ + ++ +* 6 violated distance constraints. 5 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.46 +/- 0.07 A (0.32..0.57 A; 20 structures) Average heavy atom RMSD to mean : 0.99 +/- 0.07 A (0.87..1.13 A; 20 structures)