Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.00 12 0.0143 0.47 7 9.1 0.31 0 1.0216 4.94 2 3.62 23 0.0172 0.39 4 10.1 0.31 1 1.3415 13.03 3 3.91 20 0.0132 0.28 11 12.2 0.38 1 0.9933 5.80 4 3.97 18 0.0139 0.37 9 12.1 0.30 3 1.1951 6.41 5 4.08 20 0.0142 0.41 9 11.9 0.31 1 1.3979 13.95 6 4.54 14 0.0164 0.54 12 12.5 0.33 2 1.3777 9.85 7 4.70 16 0.0166 0.38 11 13.1 0.33 4 1.3288 6.49 8 4.77 18 0.0165 0.41 9 12.7 0.31 3 1.5988 12.33 9 4.83 23 0.0246 1.16 7 11.7 0.32 0 0.8851 4.54 10 4.92 24 0.0196 0.51 10 12.9 0.32 3 1.5198 12.31 11 5.05 25 0.0202 0.44 8 12.1 0.36 5 1.5534 13.45 12 5.24 21 0.0209 0.48 9 12.3 0.32 2 1.6893 13.77 13 5.25 31 0.0210 0.57 9 13.2 0.34 2 1.4411 12.81 14 5.29 28 0.0198 0.47 12 14.3 0.31 3 1.1697 8.17 15 5.36 19 0.0178 0.59 12 13.8 0.42 5 1.6630 12.72 16 5.36 22 0.0257 1.16 11 11.3 0.32 0 0.9805 4.25 17 5.37 19 0.0255 1.14 8 11.4 0.32 0 0.9737 4.87 18 5.47 24 0.0193 0.47 8 15.7 0.35 2 1.4877 9.18 19 5.51 29 0.0173 0.39 13 15.3 0.33 3 1.6249 12.82 20 5.56 28 0.0219 0.45 7 13.5 0.33 7 1.6607 7.91 Ave 4.79 22 0.0188 0.55 9 12.6 0.33 2 1.3452 9.48 +/- 0.70 5 0.0037 0.26 2 1.5 0.03 2 0.2582 3.50 Min 3.00 12 0.0132 0.28 4 9.1 0.30 0 0.8851 4.25 Max 5.56 31 0.0257 1.16 13 15.7 0.42 7 1.6893 13.95 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QG2 VAL 31 - HB ILE 32 5.50 12 0.10 0.19 +++ ++++ *+ + ++ peak 2668 Upper HB ILE 32 - H LEU 36 5.50 8 0.08 0.17 ++ ++ + + + * peak 175 Upper HA GLU 41 - QG2 ILE 42 5.02 15 0.12 0.18 +*+ + +++++++ + +++ peak 3273 Upper H ILE 42 - QG2 VAL 43 4.81 12 0.09 0.19 + + + +++ + +*+++ peak 1976 Upper HB2 LEU 47 - QD PHE 50 3.61 6 0.06 0.14 + + +*+ + peak 172 Upper HB3 LEU 47 - HB VAL 71 5.50 8 0.08 0.28 + * +++ + + + peak 1522 Upper H PHE 50 - HB2 GLU 70 3.87 8 0.08 0.29 + +* + + ++ + peak 1731 H PHE 50 - HB VAL 71 Upper HB3 PHE 50 - HB ILE 63 5.50 19 0.17 0.29 ++++++++++++++ ++++* peak 2240 Upper QD PHE 50 - HB VAL 71 4.25 8 0.09 0.23 + + + + ++ * + peak 175 Upper HB3 LEU 59 - H CYS 62 5.32 10 0.10 0.24 + + +*+++ + ++ peak 926 Upper QD1 ILE 63 - QG1 VAL 64 4.95 6 0.10 0.41 +++ + +* peak 2658 Upper QG1 VAL 64 - HD1 TRP 118 4.61 9 0.09 0.36 +++ + + * + ++ peak 305 Upper HA VAL 79 - HB2 LEU 84 5.50 7 0.08 0.43 + + ++ *++ peak 576 Upper HA ASN 86 - HB2 LEU 87 5.50 20 0.26 0.41 +++++++++++*++++++++ peak 2308 Upper HA ASN 86 - HB3 LEU 87 5.50 19 0.15 0.20 +++*+++++++++++++ ++ peak 638 Upper HB3 LYS 121 - H ASP 123 5.50 12 0.10 0.26 ++++++ *+ + + + + peak 747 Upper HD1 TRP 130 - HB3 PHE 132 5.32 7 0.14 0.51 + + *+++ + peak 316 Upper HE1 TRP 130 - HB2 PHE 132 5.15 7 0.10 0.34 + + +++* + peak 1536 Upper H ARG 137 - HG LEU 138 5.39 10 0.24 0.59 + ++ + ++ *++ + peak 1140 Upper H LYS 141 - HG3 LYS 141 4.03 8 0.04 0.11 ++ + +*+ + + peak 1289 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 CG2 ILE 42 - C ILE 42 2.90 20 0.30 0.32 +++++*++++++++++++++ VdW N TYR 60 - HD2 PRO 61 2.45 6 0.09 0.29 ++ + * ++ VdW CB TYR 60 - CD PRO 61 3.20 7 0.11 0.29 ++*+ +++ VdW C TYR 60 - H CYS 62 2.45 6 0.09 0.35 + ++ + *+ VdW CG2 ILE 119 - C ILE 119 2.90 17 0.24 0.28 + +++++++ ++++*++++ VdW HE3 TRP 130 - O TRP 130 2.30 7 0.10 0.32 + + +++* + VdW CG TRP 135 - C TRP 135 2.90 11 0.18 0.26 + ++ ++++ ++* + VdW CG2 ILE 144 - C ILE 144 2.90 6 0.20 0.33 +++ + + * Angle PSI ASN 120 -9.00 11.00 7 4.24 7.91 ++ + ++ +* Angle PSI TRP 130 109.00 147.00 7 4.48 13.45 + + +*++ + 20 violated distance constraints. 2 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 4.36 +/- 1.26 A (2.68..6.51 A; 20 structures) Average heavy atom RMSD to mean : 4.60 +/- 1.18 A (3.03..6.55 A; 20 structures)