Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.26 11 0.0137 0.32 1 10.8 0.21 0 0.5423 3.33 2 4.34 8 0.0131 0.27 2 11.4 0.28 0 0.5839 3.47 3 4.56 13 0.0140 0.33 2 10.7 0.20 0 0.6229 3.49 4 4.65 9 0.0133 0.32 1 10.8 0.20 0 0.6091 3.32 5 4.81 12 0.0149 0.39 1 11.2 0.20 0 0.5943 3.53 6 4.85 14 0.0138 0.29 1 10.8 0.20 0 0.5147 3.20 7 4.88 11 0.0139 0.30 2 10.6 0.22 0 0.6008 3.29 8 4.96 7 0.0122 0.27 5 10.9 0.24 0 0.5899 4.07 9 5.22 12 0.0149 0.33 2 11.1 0.24 0 0.6269 4.32 10 5.35 13 0.0145 0.37 2 12.2 0.25 0 0.6280 4.09 11 5.38 12 0.0140 0.28 2 11.2 0.29 0 0.6108 4.41 12 5.48 12 0.0153 0.52 5 11.2 0.28 0 0.6003 3.93 13 5.52 16 0.0161 0.42 1 11.7 0.20 0 0.5753 3.51 14 5.61 13 0.0160 0.48 3 12.1 0.27 0 0.7328 4.42 15 5.73 12 0.0172 0.72 2 11.6 0.28 0 0.5483 3.83 16 5.73 15 0.0173 0.55 3 10.9 0.24 0 0.6266 3.60 17 5.75 13 0.0157 0.38 3 11.6 0.29 0 0.6194 4.02 18 5.75 13 0.0151 0.32 2 12.6 0.23 0 0.5947 3.44 19 5.78 14 0.0156 0.37 5 11.8 0.29 0 0.6228 4.62 20 5.83 11 0.0145 0.29 3 12.2 0.29 0 0.6022 3.12 Ave 5.22 12 0.0148 0.38 2 11.4 0.25 0 0.6023 3.75 +/- 0.50 2 0.0013 0.11 1 0.6 0.03 0 0.0422 0.44 Min 4.26 7 0.0122 0.27 1 10.6 0.20 0 0.5147 3.12 Max 5.83 16 0.0173 0.72 5 12.6 0.29 0 0.7328 4.62 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD PHE 47 - HG LEU 65 4.18 8 0.20 0.27 + ++ + + + * + peak 305 Upper HA PHE 50 - HB2 HIS 51 5.28 17 0.25 0.33 ++*++++ + + ++++++++ peak 2041 Upper HB3 HIS 51 - HD2 HIS 51 3.72 17 0.18 0.21 ++*++++ + + ++++++++ peak 334 Upper QE TYR 52 - QB ALA 395 4.70 19 0.24 0.27 +++++++*++++++++++ + peak 234 Upper HB THR 56 - HG3 GLU 60 4.93 18 0.22 0.24 ++ *++++++ +++++++++ peak 2105 Upper HA MET 83 - QQD LEU 373 4.28 6 0.11 0.32 + + * +++ peak 2973 Upper HA LEU 84 - QD1 LEU 87 4.63 11 0.20 0.42 + + + ++ +*++ + + peak 3123 Upper H LEU 87 - HG LEU 87 3.65 16 0.27 0.37 +++++ + ++ ++*+++ ++ peak 1109 Upper QQD LEU 87 - HG LEU 373 3.48 7 0.11 0.32 ++ + + + *+ peak 8229 Upper H GLN 101 - HE22 GLN 101 5.50 16 0.22 0.24 + ++++++++++*++ + + peak 482 Upper HA ARG 103 - QQG VAL 104 4.43 18 0.20 0.23 +++ ++++++*+++++ +++ peak 3578 Upper HA LEU 122 - QD1 LEU 122 3.23 14 0.21 0.47 +++++ ++ +++*+ ++ peak 565 VdW HA ARG 108 - CD PRO 109 2.60 8 0.16 0.28 + ++ ++ * ++ VdW CA LEU 122 - CD2 LEU 122 3.00 13 0.18 0.21 ++++++ + +++ + * + VdW HA ARG 408 - CD PRO 409 2.60 8 0.15 0.29 + ++ ++ * ++ 12 violated distance constraints. 0 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.43 +/- 0.19 A (0.27..1.14 A; 20 structures) Average heavy atom RMSD to mean : 0.87 +/- 0.15 A (0.72..1.39 A; 20 structures)