Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.46 10 0.0163 0.36 9 13.6 0.33 6 1.7830 10.46 2 5.51 11 0.0157 0.27 8 12.6 0.48 8 1.9028 13.09 3 5.51 9 0.0153 0.39 10 12.7 0.41 8 1.8726 12.44 4 5.54 18 0.0180 0.55 8 13.2 0.28 3 1.7009 10.42 5 5.62 18 0.0186 0.56 9 12.1 0.36 6 1.6255 9.36 6 5.64 16 0.0169 0.37 6 13.4 0.29 8 2.0078 12.15 7 5.68 14 0.0170 0.36 7 13.5 0.31 6 1.9661 13.05 8 5.72 11 0.0173 0.57 8 12.7 0.34 9 2.0046 11.44 9 5.79 12 0.0162 0.36 8 13.4 0.30 10 2.1935 12.14 10 5.84 10 0.0161 0.38 11 13.9 0.41 7 1.9058 12.01 11 5.93 11 0.0158 0.32 10 13.1 0.34 7 1.9613 12.66 12 6.00 12 0.0165 0.45 11 14.4 0.29 7 1.8764 11.96 13 6.02 18 0.0178 0.37 7 14.1 0.32 6 1.8870 13.72 14 6.02 12 0.0181 0.39 8 14.2 0.29 11 1.9460 12.99 15 6.10 13 0.0172 0.32 9 14.7 0.30 6 1.9626 12.49 16 6.11 17 0.0189 0.37 9 14.0 0.39 5 1.7455 11.16 17 6.12 14 0.0182 0.53 9 14.0 0.30 9 1.9569 10.47 18 6.14 19 0.0206 0.65 7 13.2 0.36 5 1.7206 10.68 19 6.16 17 0.0190 0.40 7 13.5 0.29 8 1.9694 11.27 20 6.21 13 0.0195 0.66 6 14.4 0.46 4 1.5109 8.56 Ave 5.86 14 0.0175 0.43 8 13.5 0.34 7 1.8750 11.63 +/- 0.25 3 0.0014 0.11 1 0.7 0.06 2 0.1510 1.30 Min 5.46 9 0.0153 0.27 6 12.1 0.28 3 1.5109 8.56 Max 6.21 19 0.0206 0.66 11 14.7 0.48 11 2.1935 13.72 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLN 16 - H LEU 17 3.91 7 0.15 0.45 + + + *+ + + peak 160 Upper QD1 LEU 17 - HA3 GLY 78 3.97 6 0.07 0.25 + ++ +* + peak 3088 Upper QD2 LEU 17 - HA3 GLY 78 3.97 6 0.09 0.33 * ++ ++ + peak 527 Upper QG1 VAL 20 - H LYS 114 3.97 6 0.10 0.39 + + +++ * peak 2804 Upper QD PHE 21 - QQG VAL 71 3.47 13 0.22 0.34 +++ + ++ ++++ +*+ peak 3330 Upper HA LEU 36 - HG LEU 36 3.41 7 0.17 0.22 ++ + +* ++ peak 3072 Upper HA ILE 42 - QB LEU 76 4.12 13 0.23 0.39 ++*++++++ + +++ peak 2839 Upper QD1 ILE 42 - H VAL 43 4.54 18 0.23 0.30 + +++++++++++++++*+ peak 3258 Upper QQD LEU 76 - H MET 77 3.80 14 0.21 0.30 ++ +++++ +++ ++*+ peak 87 Upper HA GLU 83 - HD22 ASN 86 4.93 10 0.18 0.31 + ++++ + * +++ peak 2212 Upper H THR 99 - HB THR 99 3.30 10 0.12 0.24 + ++ ++ +++ +* peak 2201 Upper QQG VAL 103 - H SER 108 4.10 16 0.22 0.28 ++++*++ + +++ +++++ peak 3038 Upper HG3 MET 111 - H ALA 112 4.37 20 0.30 0.36 *+++++++++++++++++++ peak 848 Upper HA LYS 140 - HB ILE 144 5.40 7 0.20 0.36 ++ * + + ++ peak 2404 Upper HA LYS 141 - QD1 ILE 144 4.09 19 0.23 0.29 ++++++*+++++++ +++++ peak 2086 Upper QD1 ILE 144 - H GLU 145 4.31 18 0.26 0.30 ++++ + ++++++++++*++ peak 2091 Upper H VAL 168 - H LEU 169 4.09 10 0.13 0.25 + +*+ +++ ++ + peak 1899 VdW HA ASP 28 - CD PRO 29 2.60 20 0.26 0.30 +++++++++++++++++*++ VdW O ASN 33 - CA ASP 37 2.90 6 0.14 0.24 + ++ *++ VdW O LEU 36 - CB ASP 37 2.90 13 0.20 0.29 ++ +++++++++* + VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++++++++++*+++++++ VdW CG1 VAL 75 - C VAL 75 2.90 16 0.22 0.27 ++ +++++ +++ +++ ++* VdW O ARG 104 - O ASN 107 2.60 18 0.26 0.36 ++++*++++++++++++ + VdW O ASN 120 - C LYS 121 2.80 19 0.32 0.48 +*+++ ++++++++++++++ VdW HA ASP 123 - CD PRO 124 2.60 16 0.24 0.30 +++++ ++++++ ++++ * Angle PHI VAL 34 -81.00 -61.00 6 3.66 9.36 * + + ++ + Angle PSI VAL 34 -51.00 -31.00 12 5.39 7.33 ++ ++++++++ + * Angle PSI MET 35 -35.00 -15.00 19 10.16 12.15 ++++ *++++++++++++++ Angle PHI LEU 36 -115.00 -83.00 19 9.15 11.77 ++++ ++++*++++++++++ Angle PSI LEU 36 -34.00 10.00 13 9.15 13.72 ++ +++++++*++ + Angle PSI CYS 62 148.00 170.00 12 4.98 6.44 +*+ + ++++ ++ ++ Angle PHI ILE 63 -151.00 -129.00 15 5.48 6.70 +*+ + ++++++++ ++ + Angle PHI GLU 105 -68.00 -48.00 7 3.39 7.45 ++ +*+ + + Angle PHI TRP 118 -129.00 -69.00 7 4.42 6.42 + + + ++ + * Angle PSI ASN 120 -9.00 11.00 9 4.75 7.79 + + ++* + + + + 17 violated distance constraints. 10 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.44 +/- 0.08 A (0.29..0.61 A; 20 structures) Average heavy atom RMSD to mean : 0.98 +/- 0.08 A (0.80..1.10 A; 20 structures)