Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.20 10 0.0134 0.49 5 7.4 0.31 1 0.8737 5.24 2 3.12 18 0.0175 0.64 8 8.7 0.31 0 0.8653 4.92 3 3.28 8 0.0186 0.80 5 8.8 0.33 2 1.0536 6.62 4 3.45 22 0.0184 0.55 6 10.6 0.30 0 1.0354 4.09 5 3.54 9 0.0099 0.27 9 9.6 0.43 1 1.6350 20.53 6 3.57 8 0.0121 0.37 7 8.5 0.45 2 1.8189 21.32 7 3.60 17 0.0222 0.78 8 8.4 0.27 1 0.8182 5.67 8 3.98 17 0.0228 0.63 8 8.7 0.33 2 1.1919 8.01 9 4.33 17 0.0201 0.60 9 8.7 0.31 2 1.4927 13.70 10 4.54 16 0.0241 1.05 8 10.1 0.32 3 1.2425 8.21 11 4.61 17 0.0203 0.64 8 9.6 0.47 3 1.7870 20.97 12 4.64 12 0.0195 0.68 10 9.8 0.47 1 1.7527 21.08 13 4.77 16 0.0222 0.85 8 11.8 0.31 4 1.2405 6.25 14 5.10 20 0.0256 1.05 9 11.1 0.33 1 1.0632 7.90 15 5.15 24 0.0290 0.74 6 10.2 0.30 1 0.9287 6.94 16 5.18 27 0.0241 0.63 10 12.0 0.33 3 1.1647 6.82 17 5.20 21 0.0264 0.73 10 11.3 0.29 3 1.2457 6.39 18 5.32 25 0.0245 0.65 9 12.2 0.31 3 1.3878 10.32 19 5.42 25 0.0261 0.66 8 12.6 0.33 3 1.3108 7.61 20 5.46 16 0.0298 1.31 9 8.8 0.31 1 1.2999 15.01 Ave 4.32 17 0.0213 0.71 8 9.9 0.34 2 1.2604 10.38 +/- 0.90 6 0.0052 0.23 1 1.4 0.06 1 0.3004 5.90 Min 2.20 8 0.0099 0.27 5 7.4 0.27 0 0.8182 4.09 Max 5.46 27 0.0298 1.31 10 12.6 0.47 4 1.8189 21.32 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H VAL 20 - QG1 VAL 75 3.76 11 0.14 0.46 + + ++*++++++ peak 499 Upper HA PHE 21 - QG1 VAL 75 4.66 8 0.09 0.34 * + + ++ +++ peak 2425 Upper HB3 ASN 33 - QG2 VAL 34 4.47 6 0.05 0.15 +++* + + peak 1458 Upper HG LEU 36 - H ASP 37 5.50 14 0.15 0.27 + +* +++ ++ ++++++ peak 1432 Upper H ILE 42 - QG2 VAL 43 5.08 7 0.10 0.34 + ++ + *++ peak 1976 Upper HA ILE 42 - HB VAL 75 4.37 11 0.35 0.85 + + ++*++++++ peak 2836 Upper HB VAL 43 - H VAL 75 4.41 12 0.29 0.64 + + + ++++ ++*++ peak 2552 Upper H THR 46 - QG2 VAL 75 5.50 8 0.08 0.23 + + *+ + +++ peak 508 Upper HB3 PHE 50 - HB ILE 63 5.50 10 0.10 0.20 + ++++ +*+ + + peak 2240 Upper HA ILE 102 - HB VAL 103 5.50 12 0.10 0.20 +++++ + ++ +* ++ peak 3051 Upper QG2 ILE 144 - HB2 PHE 147 3.35 6 0.05 0.13 ++*+ + + peak 2096 VdW HA ASP 28 - CD PRO 29 2.60 17 0.26 0.31 *+++++ +++++++++ ++ VdW CG1 VAL 34 - C VAL 34 2.90 6 0.07 0.24 ++++ + * VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++++++++++++++* VdW HA ILE 42 - O VAL 75 2.30 7 0.11 0.31 + + + *+++ VdW CG2 ILE 63 - C ILE 63 2.90 6 0.08 0.30 ++ +*+ + VdW CG1 VAL 64 - C VAL 64 2.90 6 0.10 0.33 + +++ + * VdW O ASP 106 - CB ASN 107 2.90 11 0.15 0.31 + ++ ++++ +++* VdW CG2 ILE 119 - C ILE 119 2.90 11 0.18 0.27 *+++ ++ + + ++ + VdW CG2 ILE 144 - C ILE 144 2.90 6 0.17 0.33 + *+ + + + Angle PSI ASP 106 -48.00 -12.00 12 7.69 21.32 + +* +++++ ++++ 11 violated distance constraints. 1 violated angle constraint. RMSDs for residues 18..124: Average backbone RMSD to mean : 1.06 +/- 0.23 A (0.65..1.63 A; 20 structures) Average heavy atom RMSD to mean : 1.64 +/- 0.23 A (1.32..2.17 A; 20 structures)