Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.76 6 0.0112 0.41 9 9.4 0.33 1 0.7839 5.08 2 3.34 9 0.0187 0.85 7 10.0 0.30 0 0.7516 3.60 3 3.57 13 0.0176 0.49 9 11.6 0.33 0 0.8164 4.21 4 3.91 17 0.0202 0.85 9 10.2 0.32 2 1.0438 7.81 5 4.04 14 0.0199 0.71 8 12.1 0.30 0 0.7824 3.88 6 4.04 14 0.0207 0.71 9 11.6 0.30 0 0.7602 4.41 7 4.16 12 0.0216 0.80 7 11.1 0.31 1 0.8965 5.95 8 4.26 17 0.0173 0.47 10 12.5 0.33 2 1.0886 8.74 9 4.37 13 0.0151 0.42 16 12.4 0.34 1 0.8813 6.37 10 4.40 13 0.0149 0.42 13 12.2 0.33 3 1.2950 8.31 11 4.53 19 0.0217 0.77 10 11.9 0.31 3 1.1635 6.99 12 4.59 18 0.0224 0.73 10 12.5 0.33 1 0.8502 7.08 13 4.73 15 0.0198 0.66 11 12.2 0.37 2 1.0444 7.39 14 4.95 16 0.0226 0.73 13 12.9 0.35 1 0.8806 5.30 15 5.03 19 0.0276 1.18 6 10.9 0.32 2 1.0308 8.22 16 5.03 19 0.0210 0.67 10 13.2 0.48 3 1.1442 7.27 17 5.37 20 0.0269 1.05 9 12.5 0.30 0 0.9746 4.53 18 5.87 18 0.0282 1.07 10 12.2 0.32 5 1.3879 8.17 19 6.25 30 0.0294 1.10 10 12.2 0.33 6 1.5706 9.29 20 6.30 29 0.0269 0.76 14 14.9 0.32 1 1.0110 6.23 Ave 4.58 17 0.0212 0.74 10 11.9 0.33 2 1.0079 6.44 +/- 0.89 6 0.0047 0.23 2 1.2 0.04 2 0.2158 1.70 Min 2.76 6 0.0112 0.41 6 9.4 0.30 0 0.7516 3.60 Max 6.30 30 0.0294 1.18 16 14.9 0.48 6 1.5706 9.29 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HD21 ASN 19 - QG2 VAL 113 4.65 6 0.06 0.27 +* ++ + + peak 1692 Upper QG2 VAL 20 - H LYS 114 4.23 9 0.13 0.34 +++ ++ ++ + * peak 1204 Upper H LEU 47 - HG13 ILE 102 5.50 10 0.09 0.19 +++++ + + +* + peak 672 Upper HG12 ILE 63 - HA MET 117 5.50 10 0.11 0.22 + +++ *+ + +++ peak 2746 Upper QG1 VAL 64 - HD1 TRP 118 3.88 6 0.10 0.71 ++* + ++ peak 305 Upper H VAL 103 - QG2 VAL 103 3.75 6 0.09 0.13 ++ + + +* peak 1117 Upper HA ALA 112 - QG1 VAL 113 4.19 9 0.37 1.18 ++ ++ +*++ + peak 2812 Upper H VAL 113 - QG1 VAL 113 3.37 9 0.21 0.63 ++ ++ +*++ + peak 892 Upper QG1 VAL 113 - HB THR 115 4.19 7 0.15 0.52 ++ ++ + * + peak 2811 Upper HZ2 TRP 118 - H ASP 123 4.18 6 0.07 0.24 + ++ ++* peak 544 Upper HB3 LYS 121 - H ASP 123 5.50 11 0.13 0.41 *+ + + +++ ++ ++ peak 747 VdW HA ASP 28 - CD PRO 29 2.60 9 0.17 0.30 + + +++ *+ + + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++*+++++++++++++++ VdW CG2 ILE 42 - CD1 ILE 42 3.00 15 0.19 0.25 + ++++ +++ *++ + +++ VdW N TYR 60 - HD2 PRO 61 2.45 11 0.15 0.28 + +* + ++++++ + VdW CB TYR 60 - CD PRO 61 3.20 13 0.17 0.29 ++ ++ + ++++++ * + VdW HA VAL 64 - CD PRO 65 2.60 8 0.17 0.23 + + ++ *+++ VdW CG1 VAL 64 - C VAL 64 2.90 10 0.15 0.33 +* + +++ + ++ + VdW CG2 ILE 102 - CD1 ILE 102 3.00 9 0.10 0.24 *+++ + + + ++ VdW CG1 ILE 102 - C ILE 102 2.90 11 0.21 0.28 +++++ ++ * ++ + VdW HG12 ILE 102 - C ILE 102 2.50 6 0.11 0.22 * + + + ++ VdW N VAL 113 - CG2 VAL 113 2.85 7 0.09 0.25 ++ ++ + + * VdW CG2 ILE 119 - C ILE 119 2.90 17 0.25 0.33 +++++++++ * +++++++ VdW O ASN 120 - C LYS 121 2.80 9 0.15 0.33 * + +++++ + + Angle PSI ASN 120 -9.00 11.00 9 4.36 8.31 + +*+++ +++ 11 violated distance constraints. 13 violated van der Waals constraints. 1 violated angle constraint. RMSDs for residues 18..164: Average backbone RMSD to mean : 6.14 +/- 2.15 A (3.05..10.27 A; 20 structures) Average heavy atom RMSD to mean : 6.34 +/- 2.08 A (3.44..10.32 A; 20 structures)