Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.35 2 0.0209 0.45 12 15.5 0.33 1 1.2403 5.16 2 6.25 6 0.0264 0.56 10 14.9 0.30 6 1.7122 8.06 3 7.08 6 0.0292 0.90 11 16.2 0.39 3 1.4978 7.01 4 7.23 5 0.0250 0.42 13 17.3 0.38 3 1.9603 16.36 5 8.10 4 0.0237 0.46 17 19.7 0.33 9 2.1286 16.01 6 8.38 6 0.0275 0.56 20 21.9 0.39 1 1.2967 7.52 7 8.94 3 0.0287 0.67 18 21.3 0.33 4 2.1517 15.78 8 9.28 5 0.0266 0.43 18 20.9 0.42 6 2.5384 21.19 9 9.61 5 0.0289 0.53 22 19.4 0.47 4 2.1183 19.23 10 9.99 12 0.0369 0.80 15 23.1 0.32 2 1.4020 7.94 11 10.65 12 0.0382 0.82 15 21.3 0.36 2 1.8801 14.30 12 10.68 11 0.0354 0.82 16 21.2 0.41 6 2.2287 15.79 13 10.88 10 0.0359 0.93 19 20.9 0.37 11 2.0818 8.69 14 10.93 11 0.0382 0.66 14 21.1 0.39 7 2.0842 13.00 15 11.05 6 0.0328 0.67 21 25.2 0.32 6 2.2079 15.96 16 11.06 10 0.0366 0.98 23 22.0 0.47 6 1.5968 8.55 17 11.12 13 0.0383 0.59 23 21.9 0.45 7 1.6270 6.76 18 11.32 9 0.0373 1.00 17 22.6 0.44 6 1.6368 6.92 19 12.12 12 0.0368 0.83 28 24.0 0.46 2 1.6911 7.62 20 12.29 10 0.0415 0.99 23 25.2 0.32 5 1.5836 8.92 Ave 9.61 8 0.0322 0.70 18 20.8 0.38 5 1.8332 11.54 +/- 1.93 3 0.0058 0.19 5 2.8 0.05 3 0.3449 4.73 Min 5.35 2 0.0209 0.42 10 14.9 0.30 1 1.2403 5.16 Max 12.29 13 0.0415 1.00 28 25.2 0.47 11 2.5384 21.19 Cut 0.30 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HG12 ILE 32 - QD2 LEU 36 4.06 6 0.14 0.36 +++ + * + peak 176 Upper HA THR 39 - QG2 THR 39 2.85 11 0.18 0.34 ++++ ++*++ + + peak 1480 Upper QD PHE 50 - HB VAL 71 4.71 8 0.20 0.80 *+ + + ++++ peak 175 Upper HB2 GLN 51 - HA ILE 63 5.50 11 0.34 0.63 + + *+++ +++++ peak 325 VdW N TYR 23 - CG TYR 23 2.85 6 0.16 0.21 * ++ + + + VdW HA ASP 28 - CD PRO 29 2.60 10 0.19 0.30 + + +++ * +++ + VdW N VAL 34 - CG2 VAL 34 2.85 8 0.09 0.24 * ++ + + +++ VdW H VAL 34 - CG2 VAL 34 2.55 7 0.11 0.26 + ++ + *++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++++++++++++++* VdW HB3 PHE 50 - CG2 ILE 63 2.60 6 0.16 0.32 + * + +++ VdW CG1 VAL 79 - O VAL 79 2.90 6 0.14 0.24 + + + + *+ VdW CG1 VAL 90 - C VAL 90 2.90 11 0.16 0.33 ++++ * ++ + + ++ VdW CG2 ILE 102 - CD1 ILE 102 3.00 20 0.25 0.26 *+++++++++++++++++++ VdW HD2 ARG 104 - H GLU 109 1.95 6 0.08 0.29 ++ + + + * VdW HE ARG 104 - C ARG 104 2.45 6 0.07 0.26 ++ + + * + VdW CZ ARG 104 - HA ASN 107 2.60 6 0.10 0.34 *+ + + + + VdW CG2 ILE 119 - C ILE 119 2.90 7 0.15 0.33 + + ++ + * + VdW O ASN 120 - C LYS 121 2.80 9 0.16 0.30 + + + + +* + ++ VdW CG TRP 135 - C TRP 135 2.90 12 0.21 0.26 ++*+++ + +++ ++ VdW CA LEU 138 - CD2 LEU 138 3.00 9 0.11 0.25 + + + +* +++ + VdW CG2 ILE 144 - CD1 ILE 144 3.00 6 0.13 0.28 ++ *+ + + VdW CG PHE 147 - C PHE 147 2.90 20 0.25 0.25 ++++++++++*+++++++++ Angle PHI VAL 34 -81.00 -61.00 7 3.73 8.06 * ++ + +++ Angle PSI THR 39 120.00 150.00 7 4.46 11.45 ++ + + *+ + Angle PHI GLU 105 -69.00 -49.00 6 5.00 19.23 ++ + * + + Angle PSI GLU 105 -55.00 -35.00 6 2.21 7.76 ++ + + + * Angle PSI SER 108 -45.00 9.00 6 4.34 13.81 ++ * + + + Angle PHI TRP 118 -103.00 -65.00 6 4.07 9.37 + * + + ++ 4 violated distance constraints. 18 violated van der Waals constraints. 6 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 5.56 +/- 1.39 A (2.85..8.55 A; 20 structures) Average heavy atom RMSD to mean : 5.79 +/- 1.33 A (3.38..8.76 A; 20 structures)