Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.60 11 0.0114 0.43 8 12.8 0.33 3 1.3479 8.08 2 3.97 23 0.0126 0.30 6 12.6 0.41 4 1.5165 7.74 3 4.05 13 0.0148 0.67 8 12.2 0.32 6 1.5161 8.46 4 4.12 21 0.0175 0.70 6 11.6 0.35 6 1.3787 6.98 5 4.13 23 0.0150 0.47 5 12.7 0.36 5 1.3635 8.42 6 4.25 23 0.0184 0.68 5 11.4 0.40 3 1.2637 5.88 7 4.26 18 0.0125 0.28 6 13.9 0.40 5 1.4816 7.17 8 4.27 15 0.0154 0.59 6 13.1 0.30 6 1.3838 6.38 9 4.34 20 0.0153 0.66 8 12.4 0.39 4 1.4294 6.91 10 4.37 25 0.0174 0.68 3 12.4 0.33 5 1.3977 7.17 11 4.39 20 0.0206 0.74 5 10.4 0.31 5 1.3450 6.76 12 4.39 31 0.0193 0.45 5 12.2 0.30 3 1.2781 9.94 13 4.50 16 0.0158 0.64 7 13.7 0.33 4 1.3756 7.01 14 4.55 29 0.0149 0.40 8 12.8 0.34 5 1.6285 9.83 15 4.62 24 0.0196 0.68 3 13.8 0.24 5 1.4917 8.25 16 4.64 25 0.0161 0.58 6 14.1 0.33 5 1.5840 8.26 17 4.69 23 0.0164 0.60 7 14.3 0.33 6 1.5019 9.24 18 4.78 19 0.0161 0.59 5 14.4 0.35 4 1.4628 7.97 19 5.23 26 0.0215 0.67 5 13.6 0.27 4 1.2475 7.19 20 5.23 29 0.0168 0.41 6 15.0 0.44 6 1.6167 7.97 Ave 4.42 22 0.0164 0.56 6 13.0 0.34 5 1.4305 7.78 +/- 0.38 5 0.0026 0.14 1 1.1 0.05 1 0.1088 1.05 Min 3.60 11 0.0114 0.28 3 10.4 0.24 3 1.2475 5.88 Max 5.23 31 0.0215 0.74 8 15.0 0.44 6 1.6285 9.94 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB3 LEU 17 - HA2 GLY 78 5.50 6 0.07 0.21 ++ + *+ + peak 3783 Upper H LEU 36 - H ASP 37 3.93 18 0.21 0.43 *+++++++++ +++++++ + peak 2198 Upper QD2 LEU 36 - HD22 ASN 86 4.67 6 0.05 0.14 * + ++ + + peak 1647 Upper HA ILE 42 - QG1 VAL 75 3.83 12 0.10 0.18 ++++ + ++++*+ + peak 2793 Upper H VAL 43 - HB VAL 75 4.89 6 0.05 0.23 + * ++++ peak 2781 Upper QG2 VAL 43 - HB VAL 75 3.02 6 0.18 0.60 + + +*++ peak 4048 Upper QD1 LEU 47 - QG1 VAL 71 4.25 9 0.07 0.20 + +* + ++++ + peak 2144 Upper QD1 LEU 59 - HB2 TRP 118 5.50 12 0.12 0.36 + ++++ + * +++++ peak 2216 Upper QD2 LEU 59 - H TYR 60 4.16 6 0.06 0.20 + + ++ * + peak 2203 Upper QD2 LEU 59 - HB3 TYR 60 5.50 8 0.09 0.19 + + ++ + ++ * peak 3441 Upper H LEU 76 - HG LEU 76 4.05 7 0.07 0.19 + + *+ + ++ peak 4653 Upper HA LEU 84 - QD2 LEU 84 3.01 6 0.09 0.29 + + ++ * + peak 599 Upper HA ALA 112 - QG1 VAL 113 3.83 7 0.10 0.27 + + ++ * + + peak 2812 Upper HA ALA 112 - QG2 VAL 113 4.69 7 0.23 0.68 + + +* + + + peak 2802 Upper H VAL 113 - QG2 VAL 113 3.76 7 0.09 0.25 + + ++ * + + peak 861 Upper HA GLU 145 - HG3 GLU 145 3.41 7 0.08 0.28 + * ++ ++ + peak 1173 VdW HA ASP 28 - CD PRO 29 2.60 8 0.16 0.26 ++ *+ +++ + VdW CG2 VAL 75 - C VAL 75 2.90 6 0.08 0.28 + + *+++ VdW O ASN 120 - C LYS 121 2.80 17 0.29 0.44 +++++++++ + ++++++* VdW HA ASP 123 - CD PRO 124 2.60 13 0.22 0.31 +++ +++ + *+++ ++ VdW CG2 ILE 144 - C ILE 144 2.90 8 0.15 0.33 + + ++ + + * + Angle PSI CYS 62 148.00 170.00 11 4.71 6.88 *++ ++ + ++++ + Angle PHI VAL 90 -72.00 -52.00 7 2.88 7.43 + ++ ++ + * Angle PSI MET 117 116.00 154.00 19 6.72 9.51 +++++++++++ +*++++++ Angle PHI TRP 118 -129.00 -69.00 18 6.42 9.83 +++++ +++++ +*++++++ Angle PSI ASN 120 -9.00 11.00 14 6.17 9.94 + +++ ++ +* ++++++ 16 violated distance constraints. 5 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.56 +/- 0.08 A (0.44..0.75 A; 20 structures) Average heavy atom RMSD to mean : 1.08 +/- 0.07 A (0.95..1.24 A; 20 structures)