Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.66 1 0.0033 0.13 2 4.5 0.30 4 1.5093 13.59 2 1.71 2 0.0039 0.17 3 4.7 0.30 3 1.5551 12.58 3 1.88 5 0.0071 0.27 5 5.7 0.30 2 1.1129 6.54 4 1.90 3 0.0053 0.19 3 7.1 0.30 2 1.1489 7.76 5 1.93 7 0.0077 0.36 4 6.5 0.30 3 1.0663 6.68 6 1.94 2 0.0042 0.12 3 5.8 0.30 3 1.6255 12.74 7 1.98 3 0.0035 0.11 3 6.1 0.30 3 1.5787 12.73 8 1.98 3 0.0042 0.16 4 5.2 0.30 4 1.4684 12.92 9 2.03 7 0.0076 0.27 4 6.5 0.30 3 1.1728 7.37 10 2.05 2 0.0040 0.18 5 5.8 0.30 4 1.5468 13.27 11 2.05 6 0.0070 0.27 5 6.7 0.30 4 1.1321 6.07 12 2.18 4 0.0053 0.21 3 6.5 0.30 4 1.5645 13.58 13 2.18 2 0.0031 0.11 5 6.0 0.35 4 1.5425 13.02 14 2.24 5 0.0051 0.18 3 6.7 0.30 3 1.6932 12.77 15 2.26 7 0.0065 0.20 6 8.1 0.30 2 1.1256 6.77 16 2.30 5 0.0051 0.16 3 6.7 0.30 4 1.6031 12.99 17 2.30 5 0.0050 0.15 4 6.9 0.30 4 1.6632 12.37 18 2.32 4 0.0050 0.21 4 7.3 0.30 4 1.6347 12.12 19 2.35 4 0.0064 0.35 4 6.7 0.30 3 1.5393 12.17 20 2.40 7 0.0063 0.21 5 7.0 0.30 5 1.6127 13.30 Ave 2.08 4 0.0053 0.20 4 6.3 0.31 3 1.4448 11.07 +/- 0.21 2 0.0014 0.07 1 0.8 0.01 1 0.2149 2.79 Min 1.66 1 0.0031 0.11 2 4.5 0.30 2 1.0663 6.07 Max 2.40 7 0.0077 0.36 6 8.1 0.35 5 1.6932 13.59 Cut 0.10 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 4.50 6 0.05 0.18 + + * + + + peak 85 Upper HB3 LEU 36 - H ASP 37 4.16 6 0.06 0.21 +++ + * + peak 1433 Upper H VAL 43 - HB VAL 75 4.89 7 0.07 0.21 + ++ * + + + peak 2781 Upper QQG VAL 64 - QG PRO 65 3.76 12 0.10 0.12 + + +++ ++++* ++ peak 4550 VdW HA ASP 28 - CD PRO 29 2.60 14 0.22 0.29 * ++ ++++ ++++++ + VdW O ASN 33 - CA ASP 37 2.90 6 0.18 0.23 *++ + + + VdW O LEU 36 - CB ASP 37 2.90 14 0.17 0.25 ++ +++ + +*+ +++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++++*++++++++++ VdW O ASN 120 - C LYS 121 2.80 9 0.22 0.35 ++ + ++ * + + + Angle PHI VAL 34 -81.00 -61.00 6 4.22 7.76 +*+ + + + Angle PSI VAL 34 -51.00 -31.00 9 4.74 6.20 + + * ++ +++ + Angle PSI MET 35 -35.00 -15.00 15 9.38 12.77 ++ +++ ++++* +++++ Angle PHI LEU 36 -115.00 -83.00 14 7.27 10.39 ++ +++ + ++* +++++ Angle PSI LEU 36 -34.00 10.00 14 9.46 13.59 *+ +++ + +++ +++++ 4 violated distance constraints. 5 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.51 +/- 0.09 A (0.35..0.69 A; 20 structures) Average heavy atom RMSD to mean : 0.99 +/- 0.11 A (0.79..1.21 A; 20 structures)