Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.09 12 0.0146 0.34 3 10.8 0.24 0 0.6168 4.66 2 5.45 12 0.0151 0.43 2 11.9 0.30 0 0.4814 2.84 3 5.50 12 0.0142 0.38 3 10.6 0.29 0 0.5767 4.68 4 5.52 9 0.0148 0.43 5 12.4 0.30 0 0.5051 2.53 5 5.58 14 0.0152 0.42 1 10.8 0.23 0 0.5897 3.89 6 5.58 12 0.0154 0.45 2 11.6 0.22 0 0.5591 3.69 7 5.58 11 0.0143 0.44 6 11.4 0.29 1 0.6853 5.47 8 5.60 11 0.0148 0.41 1 11.4 0.25 0 0.6546 3.48 9 5.62 11 0.0146 0.40 0 11.9 0.20 0 0.5021 2.77 10 5.64 11 0.0146 0.41 0 11.3 0.19 1 0.7153 5.64 11 5.66 9 0.0142 0.52 2 11.2 0.25 0 0.4819 3.37 12 5.68 10 0.0143 0.42 4 10.5 0.29 0 0.5513 4.12 13 5.77 11 0.0151 0.38 4 12.5 0.28 0 0.5179 3.02 14 5.80 9 0.0152 0.40 4 12.0 0.29 0 0.5896 4.33 15 5.83 8 0.0152 0.53 4 11.8 0.28 1 0.7747 6.80 16 5.89 12 0.0155 0.42 6 11.7 0.25 0 0.6210 4.03 17 5.96 12 0.0162 0.54 2 12.1 0.29 0 0.5619 3.07 18 6.00 13 0.0155 0.45 4 13.7 0.29 0 0.5165 2.50 19 6.01 14 0.0162 0.51 1 12.8 0.21 0 0.5873 3.52 20 6.10 14 0.0153 0.43 3 13.0 0.28 1 0.8307 6.72 Ave 5.69 11 0.0150 0.44 3 11.8 0.26 0 0.5959 4.06 +/- 0.23 2 0.0006 0.05 2 0.8 0.03 0 0.0934 1.25 Min 5.09 8 0.0142 0.34 0 10.5 0.19 0 0.4814 2.50 Max 6.10 14 0.0162 0.54 6 13.7 0.30 1 0.8307 6.80 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB THR 56 - HG3 GLU 60 4.93 20 0.25 0.27 ++++++++++++++*+++++ peak 2105 Upper H GLU 76 - QB LYS 380 4.48 16 0.28 0.45 +++++* +++++++ +++ peak 1014 Upper HA MET 83 - QD1 LEU 373 5.25 6 0.09 0.38 ++++ +* peak 4113 Upper HA MET 83 - QQD LEU 373 4.28 8 0.16 0.45 + ++ + *++ + peak 2973 Upper HA LEU 84 - QD1 LEU 87 4.63 8 0.16 0.47 + + + +* +++ peak 3123 Upper QQD LEU 84 - HA PRO 375 3.74 13 0.22 0.44 +++ ++* + + ++++ + peak 8351 Upper H LEU 87 - HG LEU 87 3.65 16 0.32 0.54 ++ ++++++ + +++ *+++ peak 1109 Upper H LEU 87 - QD2 LEU 87 4.12 7 0.13 0.33 * ++ + + + + peak 3091 Upper HG LEU 87 - H VAL 88 4.49 8 0.16 0.43 + + ++ + + + * peak 1118 Upper QB GLU 90 - HH2 TRP 372 5.50 6 0.17 0.26 + + + * + + peak 3205 Upper H GLN 101 - HE22 GLN 101 5.50 19 0.23 0.24 +++++++ ++++*+++++++ peak 482 Upper QG PRO 112 - HG LEU 362 4.59 7 0.10 0.27 + + ++ + + * peak 3779 Upper HA ALA 116 - QD2 LEU 362 5.50 7 0.10 0.25 + + + +* + + peak 3886 Upper HA LEU 122 - QD1 LEU 122 3.23 8 0.14 0.32 * + + + + + ++ peak 565 VdW CG HIS 51 - C HIS 51 2.90 10 0.18 0.25 + +++* ++ ++ + VdW CG1 VAL 104 - C VAL 104 2.90 7 0.16 0.25 + + * ++ + + VdW HA ARG 108 - CD PRO 109 2.60 10 0.17 0.29 ++ + ++++ +* + VdW HA ARG 408 - CD PRO 409 2.60 10 0.17 0.29 ++ + ++++ +* + 14 violated distance constraints. 4 violated van der Waals constraints. 0 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.51 +/- 0.17 A (0.29..0.84 A; 20 structures) Average heavy atom RMSD to mean : 0.91 +/- 0.13 A (0.74..1.15 A; 20 structures)