Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.15 9 0.0118 0.34 3 7.9 0.33 3 0.8941 6.06 2 2.46 7 0.0148 0.52 6 9.0 0.30 0 0.7050 3.15 3 2.74 9 0.0116 0.20 8 10.8 0.29 1 0.8869 5.08 4 2.80 13 0.0145 0.50 8 9.2 0.34 1 0.6526 5.19 5 2.93 16 0.0182 0.52 6 9.4 0.30 2 0.9210 5.74 6 3.00 18 0.0162 0.27 3 11.2 0.29 1 0.8895 5.93 7 3.12 8 0.0131 0.51 12 9.7 0.32 0 0.7622 4.97 8 3.35 25 0.0175 0.45 7 10.3 0.30 1 0.9065 6.12 9 3.44 26 0.0156 0.22 7 11.5 0.30 0 1.0772 4.78 10 3.50 18 0.0186 0.50 9 11.1 0.30 0 0.5915 2.74 11 3.56 16 0.0182 0.52 8 11.2 0.32 0 0.9018 4.65 12 3.58 17 0.0178 0.50 9 10.9 0.33 0 0.9130 4.65 13 3.65 11 0.0166 0.52 12 10.9 0.32 0 0.8012 4.25 14 3.84 17 0.0207 0.51 9 10.6 0.32 1 0.7480 5.58 15 3.84 19 0.0180 0.52 10 11.3 0.30 1 0.8844 6.36 16 3.97 17 0.0177 0.37 8 12.6 0.37 0 0.7588 4.26 17 4.04 18 0.0186 0.51 11 12.3 0.30 2 1.0090 6.16 18 4.05 19 0.0204 0.59 10 11.4 0.30 2 1.0915 5.16 19 4.14 19 0.0195 0.54 9 12.1 0.33 1 1.0704 6.91 20 4.20 18 0.0251 0.67 5 11.7 0.30 0 0.8883 4.86 Ave 3.42 16 0.0172 0.46 8 10.8 0.31 1 0.8676 5.13 +/- 0.57 5 0.0031 0.12 2 1.2 0.02 1 0.1333 1.02 Min 2.15 7 0.0116 0.20 3 7.9 0.29 0 0.5915 2.74 Max 4.20 26 0.0251 0.67 12 12.6 0.37 3 1.0915 6.91 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA LEU 17 - HD2 HIS 18 4.74 7 0.07 0.13 ++ * +++ + peak 493 Upper HA HIS 18 - HE1 HIS 18 5.50 14 0.36 0.59 + ++ + ++++++ +*++ peak 706 Upper HB2 PHE 21 - H TYR 23 5.50 11 0.12 0.21 ++ + *++++ + ++ peak 1790 Upper QD PHE 21 - QG2 VAL 75 3.19 14 0.17 0.39 ++ + +++++ +++++* peak 137 Upper QG1 VAL 34 - HG3 MET 35 4.82 6 0.06 0.15 +++ * + + peak 203 Upper HB3 LEU 47 - HB VAL 71 5.50 6 0.05 0.16 + * ++ + + peak 1522 Upper QD PHE 53 - H CYS 62 5.50 7 0.09 0.34 + ++* ++ + peak 927 Upper HA PHE 147 - HE3 LYS 148 5.46 6 0.05 0.21 + + ++*+ peak 1111 VdW CG HIS 18 - C HIS 18 2.90 14 0.15 0.23 + ++ * ++++++ ++++ VdW N VAL 20 - CG2 VAL 20 2.85 11 0.16 0.24 + + +*++++ +++ VdW HA THR 39 - CD PRO 40 2.60 20 0.28 0.30 ++++++++++++++++*+++ VdW CB TYR 60 - CD PRO 61 3.20 7 0.12 0.34 * + + +++ + VdW CG2 ILE 63 - C ILE 63 2.90 6 0.17 0.32 ++ * +++ VdW CG1 VAL 64 - C VAL 64 2.90 8 0.13 0.33 + + + *++ + + VdW N VAL 79 - CG2 VAL 79 2.85 7 0.09 0.23 + *++ ++ + VdW CG2 ILE 102 - CD1 ILE 102 3.00 20 0.25 0.25 ++++++++*+++++++++++ Angle PSI LEU 47 94.00 144.00 6 4.44 6.12 + ++ * + + 8 violated distance constraints. 1 violated angle constraint. RMSDs for residues 18..164: Average backbone RMSD to mean : 9.22 +/- 1.47 A (6.72..12.06 A) Average heavy atom RMSD to mean : 9.39 +/- 1.45 A (6.94..12.26 A)