Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.20 10 0.0150 0.32 8 11.9 0.43 6 1.8553 12.30 2 5.31 15 0.0167 0.38 8 12.8 0.33 7 1.7240 10.10 3 5.35 12 0.0163 0.34 6 12.7 0.32 7 1.9182 12.07 4 5.66 10 0.0177 0.41 7 13.3 0.33 11 1.8673 10.71 5 5.74 11 0.0170 0.34 9 13.7 0.36 7 1.8780 12.99 6 5.75 16 0.0180 0.38 6 13.3 0.34 9 1.8664 12.36 7 5.78 18 0.0197 0.62 7 11.7 0.29 6 1.7548 11.91 8 5.82 16 0.0182 0.37 8 14.3 0.31 6 1.6404 9.60 9 5.85 19 0.0199 0.64 5 12.2 0.30 6 1.8130 13.08 10 5.85 18 0.0185 0.39 7 13.9 0.30 9 1.7752 8.80 11 5.92 15 0.0173 0.31 10 13.3 0.32 7 1.9055 10.65 12 5.95 14 0.0182 0.32 8 14.4 0.38 3 1.6997 10.89 13 6.00 13 0.0166 0.34 12 13.4 0.43 6 1.8712 12.76 14 6.01 13 0.0183 0.40 7 13.3 0.30 8 1.9692 12.28 15 6.02 13 0.0166 0.33 11 13.9 0.41 6 1.8301 13.57 16 6.10 20 0.0189 0.39 8 13.3 0.34 6 1.9535 12.59 17 6.17 15 0.0183 0.62 8 14.1 0.31 7 1.9806 12.82 18 6.30 22 0.0195 0.37 7 13.7 0.30 5 1.9756 13.20 19 6.36 15 0.0190 0.46 8 14.2 0.30 6 1.9710 11.40 20 6.38 13 0.0177 0.46 10 13.9 0.31 9 2.1280 13.00 Ave 5.88 15 0.0179 0.41 8 13.4 0.34 7 1.8688 11.85 +/- 0.32 3 0.0012 0.10 2 0.8 0.04 2 0.1120 1.29 Min 5.20 10 0.0150 0.31 5 11.7 0.29 3 1.6404 8.80 Max 6.38 22 0.0199 0.64 12 14.4 0.43 11 2.1280 13.57 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 0.10 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 18 0.24 0.40 ++++++++++ +*++++++ 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 0.33 +++ + +++ ++ + + * peak 2839 Upper QD1 ILE 42 - H VAL 43 4.54 17 0.24 0.38 + +++*+++++++ +++++ peak 3258 Upper QQD LEU 76 - H MET 77 3.80 12 0.20 0.37 +++ + + ++ ++ +*+ peak 87 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 18 0.23 0.32 ++++ +++++*++++++++ peak 3038 Upper HG3 MET 111 - H ALA 112 4.37 20 0.31 0.38 ++++++*+++++++++++++ peak 848 Upper HA LYS 141 - QD1 ILE 144 4.09 13 0.18 0.26 ++ ++ + ++++*++ + peak 2086 Upper QD1 ILE 144 - H GLU 145 4.31 17 0.23 0.30 +*++++++ +++++++++ 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 20 0.26 0.29 ++++++*+++++++++++++ VdW CG2 ILE 32 - C ILE 32 2.90 7 0.17 0.23 ++ +++ * + VdW O LEU 36 - CB ASP 37 2.90 15 0.23 0.34 + + +*+ + + ++++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++++++++++++*++ VdW CG1 VAL 75 - C VAL 75 2.90 14 0.21 0.27 ++ *+ ++++++++ + + VdW O ARG 104 - O ASN 107 2.60 18 0.26 0.32 ++*+++ + +++++++++++ VdW O ASN 120 - C LYS 121 2.80 20 0.30 0.43 *+++++++++++++++++++ VdW HA ASP 123 - CD PRO 124 2.60 16 0.25 0.31 +++++ +* + +++++ +++ Angle PSI VAL 34 -51.00 -31.00 17 5.70 6.94 + + ++++++* ++++++++ Angle PSI MET 35 -35.00 -15.00 19 9.96 11.51 +++++++ +++++++*++++ Angle PHI LEU 36 -115.00 -83.00 19 8.57 11.19 +++++++ ++++++++++*+ Angle PSI LEU 36 -34.00 10.00 16 10.15 13.57 + + +++ +++ ++*+++++ Angle PSI CYS 62 148.00 170.00 10 4.75 6.31 ++++ + +++ + * Angle PHI ILE 63 -151.00 -129.00 14 5.21 7.06 ++* + ++++ ++++ ++ Angle PHI GLU 105 -68.00 -48.00 7 3.69 8.02 ++ + *+ ++ Angle PSI MET 117 116.00 154.00 7 4.73 9.26 ++++ * + + Angle PHI TRP 118 -129.00 -69.00 7 5.00 8.12 ++++ + + * 13 violated distance constraints. 9 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.48 +/- 0.09 A (0.36..0.72 A; 20 structures) Average heavy atom RMSD to mean : 0.96 +/- 0.09 A (0.84..1.19 A; 20 structures)