Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.60 4 0.0048 0.17 5 5.7 0.31 2 0.8839 6.80 2 1.92 3 0.0055 0.33 4 4.9 0.30 4 1.5163 12.18 3 1.92 3 0.0033 0.13 6 5.1 0.30 4 1.4466 11.82 4 1.94 5 0.0045 0.18 5 5.2 0.31 4 1.3768 11.31 5 1.96 5 0.0063 0.30 4 6.3 0.30 2 1.0589 7.48 6 1.98 7 0.0055 0.21 4 5.7 0.30 4 1.3964 11.30 7 1.98 2 0.0046 0.28 5 4.9 0.31 4 1.4172 11.57 8 2.07 5 0.0058 0.30 4 5.7 0.30 4 1.4650 11.38 9 2.10 5 0.0050 0.21 4 5.5 0.31 4 1.4379 11.37 10 2.16 8 0.0065 0.25 3 7.6 0.31 3 1.1140 6.57 11 2.18 2 0.0044 0.19 5 6.1 0.30 5 1.5677 11.80 12 2.18 5 0.0054 0.25 5 5.7 0.31 4 1.5714 11.85 13 2.20 4 0.0051 0.21 4 6.6 0.31 4 1.4420 11.56 14 2.20 3 0.0056 0.32 4 5.7 0.30 5 1.6235 12.61 15 2.23 5 0.0063 0.30 4 6.4 0.30 4 1.4725 11.48 16 2.23 7 0.0082 0.35 5 6.4 0.34 1 1.1594 5.73 17 2.26 6 0.0056 0.20 6 5.7 0.31 4 1.4844 12.45 18 2.28 5 0.0047 0.20 6 6.7 0.31 4 1.3828 11.35 19 2.29 8 0.0079 0.34 5 5.6 0.30 5 1.4960 12.08 20 2.33 5 0.0046 0.21 4 6.9 0.31 5 1.5470 11.38 Ave 2.10 5 0.0055 0.25 5 5.9 0.31 4 1.3930 10.70 +/- 0.17 2 0.0011 0.06 1 0.7 0.01 1 0.1866 2.08 Min 1.60 2 0.0033 0.13 3 4.9 0.30 1 0.8839 5.73 Max 2.33 8 0.0082 0.35 6 7.6 0.34 5 1.6235 12.61 Cut 0.10 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 4.15 7 0.06 0.17 + + + * ++ + peak 160 Upper H VAL 43 - HB VAL 75 4.89 13 0.09 0.14 +++ + +++ +* + +++ peak 2781 Upper QQG VAL 75 - H LEU 76 3.14 14 0.09 0.16 + ++ +++*++ + ++++ peak 684 VdW HA ASP 28 - CD PRO 29 2.60 19 0.29 0.31 *++++++++++++ ++++++ VdW O LEU 36 - CB ASP 37 2.90 16 0.23 0.29 +++ ++++ +++++ +*++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++++*++++++++++ VdW O ASN 120 - C LYS 121 2.80 19 0.27 0.34 +++++++++++ +++*++++ Angle PSI VAL 34 -51.00 -31.00 16 6.46 7.83 +*+ ++++ +++++ ++++ Angle PSI MET 35 -35.00 -15.00 18 8.52 10.91 ++++++++++++*+ ++++ Angle PHI LEU 36 -115.00 -83.00 18 7.17 9.13 ++++++++++++*+ ++++ Angle PSI LEU 36 -34.00 10.00 16 9.49 12.61 +++ ++++ +++*+ ++++ Angle PSI ASN 120 -9.00 11.00 6 4.53 6.62 + ++ + +* 3 violated distance constraints. 4 violated van der Waals constraints. 5 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.52 +/- 0.12 A (0.36..0.79 A; 20 structures) Average heavy atom RMSD to mean : 1.04 +/- 0.11 A (0.88..1.24 A; 20 structures)