Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.35 12 0.0133 0.30 8 8.2 0.30 0 0.6760 2.98 2 3.02 17 0.0150 0.27 7 9.9 0.30 0 0.7597 4.77 3 3.66 17 0.0155 0.41 9 10.4 0.39 2 1.1680 7.12 4 3.81 19 0.0176 0.56 8 11.8 0.39 1 0.8193 5.53 5 3.82 22 0.0202 0.64 6 11.6 0.30 0 0.9190 4.73 6 3.92 25 0.0200 0.40 7 12.0 0.30 1 0.9267 6.82 7 3.98 14 0.0133 0.25 11 12.3 0.41 0 0.8390 4.52 8 4.05 25 0.0234 0.68 6 9.6 0.30 2 1.2051 6.81 9 4.35 21 0.0170 0.38 13 13.3 0.30 3 1.3104 6.91 10 4.42 24 0.0213 0.63 12 12.9 0.30 0 0.6682 3.34 11 4.61 22 0.0185 0.42 12 12.9 0.30 2 1.4226 12.04 12 4.64 15 0.0180 0.55 13 12.2 0.40 2 1.0537 5.13 13 4.66 27 0.0184 0.36 12 14.1 0.33 2 1.0469 7.21 14 4.76 29 0.0222 0.51 11 12.6 0.32 2 1.1470 6.98 15 4.81 27 0.0238 0.49 7 12.4 0.28 2 1.2594 11.97 16 4.90 22 0.0182 0.39 13 15.6 0.30 2 1.1972 6.27 17 5.11 16 0.0200 0.44 14 14.6 0.34 0 0.6726 3.31 18 5.15 27 0.0209 0.48 11 14.3 0.30 2 1.2926 7.74 19 5.31 26 0.0192 0.44 14 14.9 0.35 0 0.9039 4.27 20 5.35 27 0.0227 0.63 10 13.8 0.30 7 1.7259 9.87 Ave 4.33 22 0.0189 0.46 10 12.5 0.33 2 1.0507 6.42 +/- 0.75 5 0.0030 0.12 3 1.8 0.04 2 0.2738 2.50 Min 2.35 12 0.0133 0.25 6 8.2 0.28 0 0.6682 2.98 Max 5.35 29 0.0238 0.68 14 15.6 0.41 7 1.7259 12.04 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB3 LEU 15 - H GLN 16 4.08 7 0.08 0.30 * + + + + + + peak 224 Upper H ASN 33 - HB2 ASN 33 3.15 6 0.06 0.24 + + * + + + peak 341 Upper HB3 ASN 33 - QG1 VAL 34 3.95 6 0.05 0.17 + +* + + + peak 1467 Upper HG LEU 47 - H PHE 50 5.21 9 0.10 0.27 + ++ ++ + + +* peak 1734 Upper HG LEU 47 - HB3 PHE 50 5.38 9 0.09 0.26 + ++++* + + + peak 2241 Upper HB3 PHE 50 - HB ILE 63 5.47 8 0.07 0.21 + +* + ++ ++ peak 2240 Upper HB2 GLN 51 - HA ILE 63 5.50 17 0.23 0.55 ++ ++ ++++*++++++++ peak 325 Upper HG2 GLN 51 - H ARG 52 4.52 6 0.07 0.24 + * + + ++ peak 1854 Upper QD2 LEU 59 - QG1 VAL 64 5.02 7 0.07 0.25 + +* + + + + peak 2193 Upper H ILE 63 - QG2 THR 115 5.50 7 0.08 0.18 + *+++++ peak 990 Upper HA2 GLY 78 - HB3 GLU 83 5.50 7 0.08 0.15 + + + *+ ++ peak 546 Upper QG2 VAL 79 - HB3 LEU 84 5.50 12 0.11 0.25 +*+ ++++ ++ +++ peak 588 Upper H VAL 90 - HB VAL 90 3.46 15 0.11 0.16 ++++++ ++* ++ ++ ++ peak 1142 Upper HA VAL 113 - HB2 LYS 114 5.50 14 0.13 0.20 +++ ++++++*++ + + peak 875 Upper HB3 LYS 121 - H ASP 123 5.50 8 0.08 0.48 ++ + ++ + *+ peak 747 Upper HA LEU 138 - QD1 LEU 138 3.46 6 0.05 0.15 + + + + *+ peak 1366 VdW HA ASP 28 - CD PRO 29 2.60 8 0.14 0.29 + + + ++ +*+ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++++*+++++++++++++ VdW HA VAL 64 - CD PRO 65 2.60 7 0.17 0.26 + +* + + ++ VdW CG1 VAL 64 - C VAL 64 2.90 7 0.09 0.29 * ++ + + ++ VdW CG2 ILE 102 - CD1 ILE 102 3.00 20 0.26 0.27 ++++++++++++*+++++++ VdW O ASN 120 - C LYS 121 2.80 9 0.16 0.26 +++ + + ++* + VdW CG TRP 135 - C TRP 135 2.90 6 0.18 0.25 + + ++ * + VdW CG PHE 147 - C PHE 147 2.90 20 0.25 0.25 +++++*++++++++++++++ 16 violated distance constraints. 8 violated van der Waals constraints. 0 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 6.07 +/- 1.51 A (3.43..8.99 A; 20 structures) Average heavy atom RMSD to mean : 6.29 +/- 1.45 A (3.72..9.15 A; 20 structures)