Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.84 10 0.0096 0.25 4 6.6 0.30 0 0.8751 4.40 2 2.66 16 0.0158 0.51 5 7.3 0.30 1 0.9112 6.41 3 2.79 13 0.0189 0.70 4 7.1 0.30 0 0.6972 4.01 4 3.28 11 0.0114 0.38 8 10.7 0.40 0 0.8060 4.54 5 3.37 13 0.0127 0.35 7 11.1 0.33 0 0.7402 4.03 6 3.71 16 0.0186 0.80 8 9.7 0.32 0 0.6753 3.63 7 3.72 15 0.0165 0.51 10 10.9 0.30 1 0.9414 7.93 8 3.81 18 0.0168 0.43 8 11.0 0.30 2 1.0719 5.71 9 3.84 17 0.0213 0.80 7 9.6 0.30 0 0.8843 4.99 10 4.05 17 0.0163 0.40 11 12.3 0.32 0 0.8323 4.32 11 4.24 27 0.0190 0.44 8 12.1 0.33 2 1.1866 6.56 12 4.38 18 0.0246 1.05 7 8.6 0.30 1 0.8412 5.40 13 4.38 19 0.0178 0.51 11 11.3 0.39 2 1.1447 6.97 14 4.52 29 0.0218 0.43 7 10.7 0.32 5 1.3991 7.20 15 4.67 22 0.0265 1.04 7 9.0 0.33 0 0.6869 3.81 16 4.72 22 0.0201 0.42 10 12.5 0.36 2 1.1105 6.00 17 4.92 23 0.0214 0.70 9 11.5 0.30 2 1.2065 8.17 18 4.96 25 0.0226 0.62 10 11.8 0.33 0 1.1192 4.97 19 5.00 20 0.0261 1.07 6 10.3 0.30 5 1.4450 7.88 20 5.01 24 0.0198 0.51 9 14.6 0.36 2 1.0683 5.41 Ave 3.99 19 0.0189 0.60 8 10.4 0.33 1 0.9822 5.62 +/- 0.85 5 0.0044 0.24 2 1.9 0.03 2 0.2213 1.42 Min 1.84 10 0.0096 0.25 4 6.6 0.30 0 0.6753 3.63 Max 5.01 29 0.0265 1.07 11 14.6 0.40 5 1.4450 8.17 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB ILE 32 - H LEU 36 5.50 7 0.06 0.15 * + ++ +++ peak 175 Upper HA LEU 36 - HG LEU 36 3.50 8 0.07 0.27 +* + ++ +++ peak 236 Upper HA GLU 41 - QG2 ILE 42 5.32 14 0.10 0.16 +++ ++ + +++*++++ peak 3273 Upper H ILE 42 - QG2 ILE 42 3.55 15 0.14 0.25 ++++++ * ++++++++ peak 55 Upper HA ILE 42 - HB VAL 75 4.39 6 0.12 0.44 + + +++ * peak 2836 Upper HB VAL 43 - H VAL 75 4.42 6 0.14 0.59 ++ ++ *+ peak 2552 Upper HB3 LEU 47 - HB VAL 71 5.50 8 0.05 0.16 ++ ++ + ++* peak 1522 Upper HB3 LEU 59 - H CYS 62 5.50 6 0.07 0.31 ++ + + * + peak 926 Upper HG LEU 59 - H CYS 62 5.36 6 0.08 0.42 + + + *++ peak 925 Upper HA ILE 63 - QG2 VAL 64 4.75 7 0.08 0.34 + + + +* + + peak 361 Upper HE1 TRP 130 - HB2 PHE 132 5.50 8 0.10 0.38 + + + ++ * ++ peak 1536 Upper HG3 ARG 137 - QD2 LEU 138 3.31 19 0.20 0.31 +++++++*++++++++++ + peak 3156 VdW HA ASP 28 - CD PRO 29 2.60 20 0.30 0.31 ++++++++++*+++++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++++++*++++++++ VdW N TYR 60 - HD2 PRO 61 2.45 6 0.12 0.36 + + + + *+ VdW CB TYR 60 - CD PRO 61 3.20 7 0.13 0.39 ++ ++ + +* VdW CG1 VAL 64 - C VAL 64 2.90 7 0.11 0.33 + + + ++ * + VdW CG2 ILE 119 - C ILE 119 2.90 16 0.21 0.27 ++++++ ++++ +++++* VdW CG TRP 135 - C TRP 135 2.90 10 0.21 0.25 +++ + + + +*++ 12 violated distance constraints. 7 violated van der Waals constraints. 0 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 4.53 +/- 1.49 A (2.56..7.72 A; 20 structures) Average heavy atom RMSD to mean : 4.76 +/- 1.39 A (3.01..7.77 A; 20 structures)