Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.45 13 0.0137 0.29 8 9.9 0.30 4 1.6047 13.36 2 3.57 9 0.0133 0.40 6 11.8 0.30 6 1.5705 7.44 3 4.25 16 0.0176 0.42 7 11.9 0.30 7 1.6867 9.82 4 4.32 19 0.0151 0.25 7 13.5 0.30 7 1.6883 9.92 5 4.45 14 0.0131 0.33 13 11.8 0.34 7 1.7782 12.16 6 4.87 17 0.0198 0.57 11 12.6 0.39 4 1.5211 12.80 7 4.92 18 0.0158 0.31 11 13.5 0.31 6 1.9419 11.05 8 4.96 13 0.0157 0.40 11 12.9 0.33 5 1.7855 12.26 9 5.00 18 0.0163 0.29 16 13.6 0.35 5 1.6597 11.90 10 5.11 19 0.0200 0.65 7 14.2 0.36 7 1.8769 10.87 11 5.23 28 0.0233 0.55 9 13.4 0.30 6 1.5996 7.14 12 5.30 24 0.0194 0.32 7 15.0 0.34 8 1.8902 11.75 13 5.30 27 0.0229 0.41 9 14.2 0.38 5 1.4692 6.79 14 5.38 18 0.0188 0.46 11 14.8 0.32 7 1.9811 13.20 15 5.38 22 0.0205 0.48 12 13.8 0.32 7 1.7446 11.83 16 5.60 19 0.0200 0.49 10 13.2 0.34 10 2.1210 12.93 17 5.66 25 0.0196 0.30 9 15.3 0.40 5 1.7480 11.10 18 5.78 22 0.0189 0.34 10 14.6 0.45 10 2.1666 13.87 19 5.83 35 0.0219 0.36 10 16.1 0.47 5 1.5649 9.23 20 5.91 30 0.0260 0.47 9 15.1 0.31 9 1.6368 7.49 Ave 5.01 20 0.0186 0.40 10 13.6 0.35 7 1.7518 10.84 +/- 0.68 6 0.0034 0.10 2 1.4 0.05 2 0.1883 2.16 Min 3.45 9 0.0131 0.25 6 9.9 0.30 4 1.4692 6.79 Max 5.91 35 0.0260 0.65 16 16.1 0.47 10 2.1666 13.87 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD PHE 21 - QD1 LEU 47 4.02 8 0.07 0.23 + ++++* + + peak 651 Upper QG1 VAL 34 - HA GLU 133 5.50 7 0.10 0.29 ++* + ++ + peak 982 Upper HG13 ILE 42 - HA VAL 43 4.11 13 0.11 0.19 +++ + +++*+++ ++ peak 276 Upper HA ALA 45 - H VAL 103 5.50 9 0.10 0.17 ++ ++* + + ++ peak 1123 Upper QB ALA 45 - HB3 LYS 74 5.12 6 0.08 0.16 ++ * ++ + peak 484 Upper H LEU 47 - HB VAL 71 4.05 7 0.08 0.27 + + *+ + ++ peak 663 Upper HG LEU 47 - H PHE 50 4.95 8 0.09 0.32 + ++*++ + + peak 1734 Upper HG LEU 47 - QD PHE 50 3.55 6 0.08 0.46 + +++* + peak 176 Upper QD1 LEU 47 - QG2 ILE 63 3.79 7 0.07 0.28 + +*++ + + peak 1315 Upper QD2 LEU 47 - QE PHE 50 4.52 7 0.06 0.22 + ++*+ + + peak 1529 Upper HB2 GLN 51 - HA ILE 63 5.50 6 0.08 0.27 *+ ++ + + peak 325 Upper HA PHE 53 - H CYS 62 5.50 7 0.09 0.35 ++*+ + + + peak 931 Upper QG1 VAL 71 - H GLY 73 4.71 6 0.05 0.25 + *+ + ++ peak 1752 Upper H GLY 101 - HG13 ILE 102 5.50 11 0.11 0.29 + ++++ *+ ++++ peak 1954 Upper H GLY 101 - QD1 ILE 102 3.58 7 0.08 0.27 +++ +++ * peak 1957 Upper HA GLU 133 - HH2 TRP 135 4.99 8 0.09 0.33 + *++++ + + peak 373 VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++*++++++++++++++ VdW CG1 ILE 42 - C ILE 42 2.90 11 0.20 0.23 + ++ + ++++ +*+ VdW CB TYR 60 - CD PRO 61 3.20 6 0.11 0.39 * ++ + ++ VdW CG1 VAL 64 - C VAL 64 2.90 7 0.11 0.32 + + +*+++ VdW N VAL 79 - CG2 VAL 79 2.85 6 0.07 0.24 + + + + * + VdW CG TRP 118 - O TRP 118 2.90 7 0.12 0.34 + + ++ + * + VdW C PHE 132 - N GLU 134 2.95 8 0.17 0.23 + ++++* + + VdW C PHE 132 - H GLU 134 2.45 8 0.18 0.28 + +++++ + * VdW O PHE 132 - CD1 TRP 135 2.90 8 0.13 0.35 + ++++* + + VdW O PHE 132 - HD1 TRP 135 2.30 8 0.10 0.25 + ++*++ + + VdW CD1 TRP 135 - C TRP 135 3.10 8 0.12 0.28 *++ + + + ++ VdW CD1 TRP 135 - N LYS 136 3.05 9 0.14 0.26 +++ +++ * ++ VdW CE3 TRP 135 - N LYS 136 3.05 8 0.10 0.27 + +++++ * + Angle PSI LEU 47 94.00 144.00 10 5.03 7.56 +++ ++ +* ++ + Angle PSI CYS 62 148.00 170.00 7 3.94 8.57 + ++ +++ * Angle PHI ILE 63 -151.00 -129.00 6 3.22 7.78 + + * +++ Angle PHI ILE 119 -78.00 -50.00 9 5.51 13.87 +++ ++ + + + * Angle PHI ASN 120 -107.00 -79.00 7 3.14 9.56 ++++ *+ + Angle PSI GLU 133 -49.00 -29.00 20 9.47 13.36 *+++++++++++++++++++ Angle PHI GLU 134 -77.00 -57.00 20 7.81 9.72 +++++++++++++*++++++ Angle PSI GLU 134 -50.00 -30.00 8 3.88 7.20 * + +++ +++ Angle PSI TRP 135 -52.00 -32.00 18 7.80 11.10 + ++++++++ +++++*+++ 16 violated distance constraints. 9 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 7.53 +/- 1.85 A (4.46..11.29 A) Average heavy atom RMSD to mean : 7.80 +/- 1.78 A (4.83..11.59 A)