Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.12 3 0.0068 0.19 8 8.0 0.30 0 0.5120 4.00 2 2.20 11 0.0123 0.27 5 8.0 0.30 1 0.7968 7.27 3 2.26 6 0.0089 0.26 5 8.4 0.30 0 1.0256 4.55 4 2.28 5 0.0103 0.27 8 8.5 0.30 0 0.6616 4.41 5 2.34 8 0.0099 0.22 7 8.8 0.30 2 0.9529 7.06 6 2.43 12 0.0118 0.29 5 8.8 0.30 1 0.8785 6.06 7 2.48 7 0.0102 0.26 8 9.5 0.30 0 0.6618 4.23 8 2.56 16 0.0162 0.29 3 8.9 0.30 1 0.8555 5.18 9 2.64 7 0.0133 0.45 6 8.7 0.30 0 0.8064 4.39 10 2.91 9 0.0116 0.32 10 9.7 0.33 1 0.7533 5.16 11 3.10 9 0.0110 0.29 9 10.5 0.30 1 0.8728 5.35 12 3.28 12 0.0147 0.29 11 9.9 0.30 1 0.8344 6.38 13 3.31 8 0.0119 0.34 9 11.6 0.30 2 0.9584 7.40 14 4.07 17 0.0226 0.87 9 9.8 0.31 1 1.0248 9.22 15 4.11 17 0.0215 0.72 9 9.7 0.41 1 0.7153 7.07 16 4.16 14 0.0239 0.92 10 9.3 0.30 1 0.8834 9.32 17 4.17 21 0.0213 0.80 12 12.1 0.28 0 0.8942 4.80 18 4.32 20 0.0211 0.76 11 11.0 0.30 3 1.1303 5.97 19 4.39 16 0.0225 0.90 11 10.8 0.32 2 0.8116 5.39 20 4.47 14 0.0230 0.85 11 10.3 0.33 1 0.9214 7.46 Ave 3.18 12 0.0152 0.48 8 9.6 0.31 1 0.8475 6.03 +/- 0.85 5 0.0055 0.27 2 1.1 0.03 1 0.1398 1.54 Min 2.12 3 0.0068 0.19 3 8.0 0.28 0 0.5120 4.00 Max 4.47 21 0.0239 0.92 12 12.1 0.41 3 1.1303 9.32 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 - HA2 GLY 78 3.72 11 0.15 0.32 + + ++*++ ++ + + peak 85 Upper HB2 LEU 59 - HZ2 TRP 118 5.50 6 0.07 0.30 ++ + * + + peak 543 Upper H VAL 90 - HB VAL 90 3.47 7 0.05 0.14 +* + ++ + + peak 1142 Upper H GLY 101 - HB ILE 102 5.50 16 0.17 0.26 +++ +++++++ + ++++* peak 978 Upper HB3 LYS 121 - H ASP 123 5.50 7 0.07 0.15 + + + ++ *+ peak 747 VdW HA ASP 28 - CD PRO 29 2.60 9 0.14 0.29 + +++ + + ++* VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++++++++++++++++*+ VdW CG2 ILE 42 - CD1 ILE 42 3.00 16 0.20 0.25 ++++++ + + +++++* ++ VdW N TYR 60 - HD2 PRO 61 2.45 7 0.10 0.27 + + ++ +* + VdW CB TYR 60 - CD PRO 61 3.20 10 0.14 0.32 + + ++++ ++*+ VdW CG2 ILE 63 - C ILE 63 2.90 9 0.19 0.26 + + ++ + + *+ + VdW HA VAL 64 - CD PRO 65 2.60 9 0.17 0.23 ++ + * ++++ + VdW CG1 VAL 64 - C VAL 64 2.90 11 0.16 0.33 ++ + ++++++ +* VdW CG2 ILE 119 - C ILE 119 2.90 16 0.24 0.28 ++*++++ ++++ + +++ + VdW O ASN 120 - C LYS 121 2.80 8 0.17 0.30 * +++ + + + + VdW HA ASP 123 - CD PRO 124 2.60 9 0.14 0.30 * + + ++ ++++ Angle PSI ASN 120 -9.00 11.00 7 3.99 7.40 + ++ + * ++ 5 violated distance constraints. 11 violated van der Waals constraints. 1 violated angle constraint. RMSDs for residues 18..164: Average backbone RMSD to mean : 5.45 +/- 2.42 A (2.97..14.36 A; 20 structures) Average heavy atom RMSD to mean : 5.67 +/- 2.36 A (3.28..14.39 A; 20 structures)