Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.82 19 0.0149 0.55 4 9.5 0.27 3 1.0005 6.12 2 2.97 13 0.0131 0.55 3 10.3 0.45 1 0.9957 5.25 3 3.39 18 0.0147 0.53 3 11.8 0.33 3 1.1447 6.08 4 4.00 16 0.0164 0.53 8 11.3 0.43 3 1.1846 5.71 5 4.02 13 0.0204 0.98 4 9.6 0.40 2 1.1015 5.24 6 4.03 22 0.0182 0.58 4 12.7 0.33 0 1.0890 4.51 7 4.19 21 0.0198 0.71 7 11.2 0.27 3 1.1934 6.68 8 4.40 24 0.0230 1.13 5 10.1 0.40 1 0.9840 5.20 9 4.41 18 0.0214 1.04 6 11.5 0.28 3 1.1503 6.17 10 4.43 23 0.0201 0.56 7 11.6 0.29 5 1.2404 7.56 11 4.44 23 0.0181 0.58 6 12.9 0.31 3 1.2876 7.96 12 4.69 25 0.0231 0.59 4 10.7 0.25 4 1.3489 8.33 13 4.77 25 0.0227 0.74 5 11.4 0.25 3 1.3038 7.63 14 4.83 22 0.0217 0.99 7 12.7 0.32 3 1.0801 6.45 15 4.83 14 0.0213 1.02 11 12.6 0.29 3 1.1221 7.36 16 4.89 22 0.0211 0.78 9 12.9 0.36 3 1.1299 5.46 17 4.96 22 0.0236 1.04 4 12.0 0.30 4 1.2352 6.91 18 5.01 30 0.0186 0.56 7 13.9 0.29 6 1.6438 12.16 19 5.36 26 0.0216 0.76 10 14.0 0.40 2 1.1298 5.39 20 5.41 22 0.0247 1.02 7 12.1 0.29 3 1.2915 7.58 Ave 4.39 21 0.0199 0.76 6 11.7 0.33 3 1.1828 6.69 +/- 0.69 4 0.0031 0.21 2 1.3 0.06 1 0.1465 1.63 Min 2.82 13 0.0131 0.53 3 9.5 0.25 0 0.9840 4.51 Max 5.41 30 0.0247 1.13 11 14.0 0.45 6 1.6438 12.16 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA LEU 15 - HG LEU 15 3.55 10 0.10 0.15 +++ +++*+ + + peak 1372 Upper HA LEU 15 - H GLN 16 2.88 9 0.11 0.39 + +++*+ + + + peak 220 Upper HG LEU 15 - H GLN 16 5.40 8 0.14 0.52 + ++++* + + peak 3602 Upper QD2 LEU 17 - HA2 GLY 78 3.79 6 0.20 0.78 ++ + + * + peak 3786 Upper HA ILE 42 - QG1 VAL 75 4.07 6 0.04 0.15 ++ +* + + peak 2793 Upper QG2 VAL 43 - HB VAL 75 3.78 10 0.09 0.22 ++ + * ++++ ++ peak 4048 Upper HG LEU 47 - H PHE 50 4.15 6 0.11 0.40 + + + + +* peak 1734 Upper QD1 LEU 47 - QG1 VAL 71 4.00 6 0.05 0.19 + + + + +* peak 1767 Upper QD2 LEU 59 - HB3 TYR 60 5.50 9 0.08 0.19 +++ + ++ +* + peak 3441 Upper HB2 GLU 83 - HD21 ASN 86 5.50 9 0.08 0.20 +++++ + +* + peak 1614 Upper H ALA 112 - HB VAL 113 5.50 13 0.36 0.59 ++++ ++ ++*+ + ++ peak 27 Upper HA ALA 112 - QG1 VAL 113 4.07 18 0.20 0.43 + ++*++++++++++++ ++ peak 2812 Upper HA ALA 112 - QG2 VAL 113 4.17 7 0.36 1.13 + *+ ++ + + peak 2802 Upper H LYS 114 - HD2 LYS 114 4.50 8 0.08 0.21 + ++ + ++ +* peak 1209 Upper HB2 GLU 133 - H GLU 134 3.62 11 0.08 0.16 + * ++ ++ +++ ++ peak 175 VdW HA ASP 28 - CD PRO 29 2.60 10 0.20 0.27 + + +* + ++ ++ + VdW CG1 VAL 71 - C VAL 71 2.90 6 0.12 0.28 + + + + +* VdW CG2 VAL 75 - C VAL 75 2.90 13 0.16 0.26 ++ + + ++++++* ++ VdW CG1 VAL 113 - C VAL 113 2.90 7 0.09 0.27 * ++ ++ + + VdW O ASN 120 - C LYS 121 2.80 19 0.29 0.45 +*+++++++++++++++ ++ VdW HA ASP 123 - CD PRO 124 2.60 10 0.20 0.30 ++ ++ * + ++ ++ Angle PSI MET 117 116.00 154.00 17 5.65 7.50 + +++ +++++++++++ +* Angle PHI TRP 118 -129.00 -69.00 14 5.61 8.33 +++++ + + +*+++ + + Angle PSI ASN 120 -9.00 11.00 15 5.95 12.16 + ++ + +++++++++* + 15 violated distance constraints. 6 violated van der Waals constraints. 3 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.54 +/- 0.06 A (0.42..0.69 A; 20 structures) Average heavy atom RMSD to mean : 1.06 +/- 0.06 A (0.96..1.25 A; 20 structures)