Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.82 4 0.0082 0.23 4 7.5 0.33 0 0.6147 4.58 2 1.89 15 0.0141 0.28 3 6.3 0.30 1 0.7791 5.15 3 1.91 16 0.0125 0.23 3 7.3 0.30 0 0.7709 4.32 4 2.00 11 0.0116 0.32 2 7.6 0.30 1 0.8394 6.23 5 2.15 13 0.0125 0.24 2 8.1 0.30 0 0.9720 4.30 6 2.34 6 0.0131 0.54 5 8.0 0.33 1 0.6663 7.82 7 2.37 13 0.0140 0.34 4 8.4 0.33 1 0.8623 5.33 8 2.41 12 0.0137 0.40 4 8.6 0.28 0 0.8611 4.85 9 2.44 11 0.0140 0.41 3 8.7 0.33 0 0.7164 4.69 10 2.51 9 0.0145 0.44 6 7.9 0.30 0 0.6863 4.00 11 2.56 17 0.0165 0.45 4 7.6 0.33 0 0.7574 4.98 12 2.57 11 0.0156 0.55 4 7.9 0.30 1 0.6250 7.01 13 2.63 9 0.0125 0.31 5 9.1 0.30 3 1.2179 9.15 14 2.72 13 0.0145 0.40 5 8.5 0.33 1 1.0024 9.66 15 2.79 13 0.0136 0.39 4 9.2 0.38 0 0.6973 3.88 16 2.84 13 0.0141 0.33 7 9.3 0.33 1 0.7250 6.53 17 2.84 8 0.0167 0.64 6 8.4 0.30 1 0.5557 5.02 18 3.53 20 0.0181 0.44 8 9.9 0.33 1 1.0774 8.13 19 3.71 9 0.0228 0.77 6 7.2 0.33 1 0.6816 7.33 20 3.74 14 0.0234 0.91 4 8.9 0.33 1 0.8218 5.25 Ave 2.59 12 0.0148 0.43 4 8.2 0.32 1 0.7965 5.91 +/- 0.54 4 0.0034 0.17 2 0.8 0.02 1 0.1624 1.69 Min 1.82 4 0.0082 0.23 2 6.3 0.28 0 0.5557 3.88 Max 3.74 20 0.0234 0.91 8 9.9 0.38 3 1.2179 9.66 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD2 LEU 47 - QD PHE 50 3.92 7 0.07 0.17 + ++ + + * + peak 1530 Upper H GLY 49 - QG2 VAL 71 5.50 6 0.06 0.20 + + + + * + peak 1181 Upper QD PHE 50 - HG12 ILE 63 3.63 10 0.09 0.23 * ++ +++++ + + peak 172 Upper HA LEU 59 - QD2 LEU 59 3.63 6 0.07 0.34 ++ + * + + peak 2186 Upper HA ASN 86 - HB3 LEU 87 5.50 6 0.09 0.25 *+ + + + + peak 638 VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++++++++++++*+++++ VdW N TYR 60 - HD2 PRO 61 2.45 6 0.11 0.38 + ++ *++ VdW CB TYR 60 - CD PRO 61 3.20 9 0.13 0.31 + + + ++ ++ +* VdW CG1 VAL 64 - C VAL 64 2.90 8 0.13 0.33 + + + + + +*+ VdW CG2 ILE 144 - C ILE 144 2.90 7 0.21 0.33 ++ +++ * + Angle PSI LEU 47 94.00 144.00 8 5.14 9.66 + + + * +++ + 5 violated distance constraints. 1 violated angle constraint. RMSDs for residues 18..124: Average backbone RMSD to mean : 1.18 +/- 0.22 A (0.80..1.70 A; 20 structures) Average heavy atom RMSD to mean : 1.71 +/- 0.14 A (1.43..2.03 A; 20 structures)