Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.45 13 0.0164 0.43 6 13.0 0.29 6 1.9888 12.73 2 5.59 11 0.0173 0.39 8 12.3 0.29 9 1.9725 12.64 3 5.69 12 0.0173 0.39 8 12.0 0.37 9 1.9637 12.34 4 5.81 17 0.0178 0.56 6 13.0 0.30 8 1.9487 11.33 5 5.87 13 0.0183 0.45 8 12.7 0.35 8 1.9435 13.15 6 5.88 12 0.0182 0.44 7 12.6 0.31 8 1.9290 12.83 7 5.88 13 0.0169 0.38 6 13.6 0.44 7 1.8799 11.83 8 5.93 13 0.0177 0.36 9 13.2 0.36 6 1.8347 11.58 9 5.97 16 0.0174 0.38 9 13.2 0.31 8 1.9420 13.26 10 5.98 13 0.0182 0.44 6 13.6 0.37 6 1.9620 11.75 11 6.00 16 0.0178 0.38 5 13.9 0.30 9 2.0531 12.45 12 6.09 14 0.0178 0.45 10 13.1 0.48 5 1.7999 11.80 13 6.24 17 0.0186 0.35 7 14.3 0.29 8 2.0652 12.42 14 6.26 13 0.0183 0.46 6 14.4 0.29 9 2.0137 11.26 15 6.27 13 0.0178 0.40 8 14.0 0.44 7 1.9030 12.09 16 6.30 15 0.0174 0.38 9 14.3 0.44 7 1.9242 12.50 17 6.36 16 0.0187 0.39 7 14.4 0.48 6 1.9271 13.05 18 6.37 16 0.0180 0.41 9 13.9 0.30 10 2.0597 11.43 19 6.41 15 0.0184 0.41 9 14.1 0.32 9 1.9916 11.54 20 6.45 18 0.0189 0.39 9 14.5 0.41 5 1.7784 12.98 Ave 6.04 14 0.0179 0.41 8 13.5 0.36 8 1.9440 12.25 +/- 0.28 2 0.0006 0.05 1 0.7 0.07 1 0.0766 0.63 Min 5.45 11 0.0164 0.35 5 12.0 0.29 5 1.7784 11.26 Max 6.45 18 0.0189 0.56 10 14.5 0.48 10 2.0652 13.26 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 6 0.13 0.38 ++ + +* + peak 160 Upper QD1 LEU 17 - HA3 GLY 78 3.97 11 0.15 0.29 + ++ *+ + + + + ++ peak 3088 Upper QD2 LEU 17 - HA3 GLY 78 3.97 12 0.20 0.38 + ++ +* + +++ + ++ peak 527 Upper QD PHE 21 - QQG VAL 71 3.47 15 0.23 0.33 + ++++ +++*+++ +++ peak 3330 Upper HA LEU 36 - HG LEU 36 3.41 11 0.19 0.23 ++*++ ++ + + + + peak 3072 Upper HA ILE 42 - QQG VAL 75 3.99 7 0.19 0.28 + + * + ++ + peak 2793 Upper QD1 ILE 42 - H VAL 43 4.54 16 0.23 0.39 + *+ ++ ++++++ +++++ peak 3258 Upper HB VAL 43 - H VAL 75 4.50 20 0.38 0.46 +++++++++++++*++++++ peak 2552 Upper QB ALA 45 - HB THR 46 4.47 15 0.21 0.26 ++ + +++ + +++++++* peak 3542 Upper QG1 VAL 98 - HG2 MET 117 4.30 6 0.10 0.36 + + * + + + peak 915 Upper H THR 99 - HB THR 99 3.30 7 0.08 0.24 * + + + + ++ peak 2201 Upper QD1 ILE 102 - HG2 MET 111 3.97 11 0.21 0.25 ++ +++ ++ ++ * + peak 3256 Upper QQG VAL 103 - H SER 108 4.10 13 0.21 0.29 + ++*+++++ +++ + peak 3038 Upper HG3 MET 111 - H ALA 112 4.42 20 0.26 0.29 +++++++++++*++++++++ peak 848 Upper HA LYS 140 - HB ILE 144 5.40 9 0.20 0.35 + ++ ++ + * ++ peak 2404 Upper HA LYS 141 - QD1 ILE 144 4.09 20 0.23 0.33 ++++++++++++++*+++++ peak 2086 Upper QD1 ILE 144 - H GLU 145 4.31 18 0.25 0.30 +++ +++++++*+++++++ peak 2091 Upper H VAL 168 - H LEU 169 4.09 8 0.10 0.25 + + +* + +++ peak 1899 VdW HA ASP 28 - CD PRO 29 2.60 20 0.27 0.31 +++++++++++++++++++* VdW O LEU 36 - CB ASP 37 2.90 19 0.25 0.30 +++*++++++ +++++++++ 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 0.24 + + ++ +*+ ++ ++++ + VdW O ARG 104 - O ASN 107 2.60 20 0.26 0.31 +++++++++*++++++++++ VdW O ASN 120 - C LYS 121 2.80 20 0.35 0.48 +++++++++++*++++++++ VdW HA ASP 123 - CD PRO 124 2.60 14 0.24 0.31 +++++++ + ++++*+ Angle PSI VAL 34 -51.00 -31.00 18 6.15 7.74 +++++++++ +++*+ ++++ Angle PSI MET 35 -35.00 -15.00 20 10.76 12.42 ++++++++++++*+++++++ Angle PHI LEU 36 -115.00 -83.00 20 9.89 11.52 ++++++++++++*+++++++ Angle PSI LEU 36 -34.00 10.00 20 12.18 13.26 ++++++++*+++++++++++ Angle PSI CYS 62 148.00 170.00 14 5.12 6.69 ++*++++ + ++++++ Angle PHI ILE 63 -151.00 -129.00 16 5.64 7.13 ++++++++++ +++*++ Angle PSI MET 117 116.00 154.00 6 4.34 7.76 ++ + ++ * Angle PHI TRP 118 -129.00 -69.00 7 4.36 6.65 ++ + + +* + Angle PSI ASN 120 -9.00 11.00 14 5.20 6.80 *+ ++++ +++ ++ + + + 18 violated distance constraints. 9 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.45 +/- 0.11 A (0.34..0.76 A; 20 structures) Average heavy atom RMSD to mean : 0.99 +/- 0.07 A (0.87..1.16 A; 20 structures)