Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.59 6 0.0129 0.29 2 10.1 0.21 0 0.5401 3.39 2 4.70 11 0.0149 0.53 1 9.4 0.25 0 0.6743 4.72 3 4.85 11 0.0150 0.37 0 11.6 0.19 0 0.6091 3.47 4 4.88 10 0.0134 0.28 2 10.8 0.29 0 0.5541 4.17 5 4.89 16 0.0164 0.40 1 11.6 0.29 0 0.6275 3.96 6 4.90 13 0.0154 0.34 1 11.5 0.20 0 0.6729 4.90 7 4.98 20 0.0173 0.49 2 11.0 0.21 0 0.6839 4.31 8 5.12 9 0.0135 0.29 4 11.9 0.28 0 0.6218 4.17 9 5.16 13 0.0149 0.42 2 11.7 0.24 1 0.6736 5.43 10 5.19 15 0.0148 0.40 0 10.5 0.18 0 0.6288 4.34 11 5.20 10 0.0144 0.33 2 11.3 0.27 0 0.6731 3.88 12 5.26 9 0.0141 0.39 0 10.6 0.20 0 0.5519 3.33 13 5.37 14 0.0148 0.30 4 12.0 0.29 0 0.6061 3.81 14 5.38 12 0.0149 0.41 0 11.4 0.17 0 0.5845 3.64 15 5.39 11 0.0140 0.34 3 11.8 0.28 0 0.6946 3.72 16 5.40 18 0.0162 0.31 1 12.1 0.23 0 0.6189 3.28 17 5.43 11 0.0141 0.30 4 11.7 0.27 0 0.5335 3.37 18 5.57 13 0.0146 0.34 3 10.5 0.24 0 0.5185 4.05 19 5.60 14 0.0157 0.49 2 12.1 0.25 1 0.7281 5.72 20 5.63 18 0.0164 0.34 4 12.8 0.28 0 0.5659 3.22 Ave 5.17 13 0.0149 0.37 2 11.3 0.24 0 0.6181 4.04 +/- 0.30 3 0.0011 0.07 1 0.8 0.04 0 0.0594 0.69 Min 4.59 6 0.0129 0.28 0 9.4 0.17 0 0.5185 3.22 Max 5.63 20 0.0173 0.53 4 12.8 0.29 1 0.7281 5.72 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 0.26 +++ ++ +* + peak 305 Upper HA PHE 50 - HB2 HIS 51 5.28 12 0.21 0.31 + +++*+ + + ++++ peak 2041 Upper HB2 HIS 51 - HD2 HIS 51 3.72 8 0.09 0.23 + +* + + +++ peak 335 Upper HB3 HIS 51 - HD2 HIS 51 3.72 12 0.13 0.21 + *++++ + + ++++ peak 334 Upper QE TYR 52 - QB ALA 395 4.70 19 0.25 0.30 ++++++ ++*++++++++++ peak 234 Upper QG GLU 53 - QB ALA 55 3.99 9 0.20 0.27 + + ++ + + ++* peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 17 0.23 0.27 +++++++++ +++++++* peak 2105 Upper HA LEU 84 - QD1 LEU 87 4.63 10 0.18 0.42 ++ + * +++++ + peak 3123 Upper QQD LEU 84 - HA PRO 375 4.46 8 0.18 0.30 + *+ + ++ + + peak 3007 Upper H LEU 87 - HG LEU 87 3.65 17 0.25 0.49 +++++++ ++ +++++ +*+ peak 1109 Upper H GLN 101 - HE22 GLN 101 5.50 17 0.23 0.28 ++ +++++++ ++++++*+ peak 482 Upper HA ARG 103 - QQG VAL 104 4.43 17 0.22 0.29 ++++* ++++ ++++ ++++ peak 3578 Upper QQG VAL 104 - QB GLN 105 3.89 7 0.08 0.25 + + ++ ++ * peak 3600 Upper HA LEU 122 - QD1 LEU 122 3.23 11 0.16 0.29 + ++++ *+ ++ + + peak 565 VdW CG HIS 51 - C HIS 51 2.90 8 0.18 0.25 + ++ + + +*+ VdW CA LEU 122 - CD2 LEU 122 3.00 7 0.15 0.20 + +++ + + * 14 violated distance constraints. 2 violated van der Waals constraints. 0 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.43 +/- 0.17 A (0.24..0.97 A; 20 structures) Average heavy atom RMSD to mean : 0.87 +/- 0.12 A (0.72..1.28 A; 20 structures)