Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.62 16 0.0066 0.30 4 9.2 0.30 3 1.0254 7.95 2 3.09 16 0.0071 0.34 5 10.6 0.33 2 1.0858 7.32 3 3.14 16 0.0082 0.40 4 9.6 0.30 3 1.2210 10.41 4 3.37 21 0.0089 0.45 5 10.2 0.28 3 1.1179 8.13 5 3.55 23 0.0100 0.64 5 9.6 0.33 3 1.1184 7.77 6 3.56 23 0.0089 0.35 4 10.6 0.33 3 1.3153 12.16 7 3.62 21 0.0100 0.50 5 10.2 0.29 3 0.9703 7.83 8 3.73 16 0.0112 0.57 4 8.7 0.31 2 0.8170 7.30 9 3.80 25 0.0094 0.59 4 11.6 0.30 2 1.1173 8.00 10 3.97 9 0.0112 1.00 5 8.9 0.35 2 0.8335 7.33 11 4.03 24 0.0097 0.39 7 11.4 0.30 2 1.0195 7.57 12 4.04 24 0.0113 0.80 6 10.0 0.31 2 1.1370 10.92 13 4.08 21 0.0101 0.59 6 10.5 0.38 2 0.9265 7.59 14 4.38 25 0.0110 0.56 7 11.7 0.30 2 0.9632 7.52 15 4.42 28 0.0114 0.66 6 11.2 0.33 3 1.1963 7.87 16 4.48 18 0.0123 1.00 4 10.3 0.31 3 1.1443 7.55 17 4.56 28 0.0117 0.58 7 10.9 0.33 2 1.0041 10.37 18 4.59 32 0.0123 0.50 7 11.0 0.30 2 1.0158 8.84 19 4.77 19 0.0125 0.89 7 10.8 0.29 2 0.8680 7.68 20 4.77 32 0.0124 0.59 6 10.9 0.35 2 1.1105 10.57 Ave 3.93 22 0.0103 0.59 5 10.4 0.32 2 1.0504 8.53 +/- 0.59 6 0.0017 0.20 1 0.8 0.02 0 0.1274 1.44 Min 2.62 9 0.0066 0.30 4 8.7 0.28 2 0.8170 7.30 Max 4.77 32 0.0125 1.00 7 11.7 0.38 3 1.3153 12.16 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB VAL 20 - QB ALA 21 5.76 7 0.06 0.21 ++++ + * + peak 10684 Upper H ARG 23 - HB3 ARG 23 3.79 6 0.05 0.26 + +++ * + peak 434 Upper H ARG 23 - H LYS 24 3.54 7 0.22 1.00 + + ++* ++ peak 6211 Upper HA ARG 23 - H LYS 24 2.52 15 0.19 1.00 +++++++ +*+++ ++ + peak 6212 Upper HG3 ARG 23 - H LYS 24 4.30 7 0.10 0.28 + ++ *+ + + peak 6216 Upper H GLN 27 - HB2 GLN 27 2.99 12 0.25 0.60 + + ++++ *+ ++++ peak 6271 Upper HB3 GLN 27 - H ALA 28 3.21 6 0.07 0.27 ++ + + + * peak 6298 Upper H ALA 29 - HA ALA 29 2.50 7 0.08 0.28 ++ ++ + * + peak 6325 Upper HG3 GLU 40 - QB ALA 41 4.88 7 0.06 0.18 + + + + + + * peak 10855 Upper QG2 ILE 80 - HB3 LYS 86 3.54 6 0.07 0.18 ++ + ++* peak 11240 Upper QG1 VAL 93 - HB2 SER 94 4.28 6 0.09 0.16 ++ * + ++ peak 11420 Upper QG1 VAL 93 - HG3 GLU 97 4.18 12 0.09 0.18 +++++++ + + ++ * peak 9972 Upper HA LYS 95 - QD2 LEU 122 5.75 7 0.06 0.12 +*++ + + + peak 11441 Upper HB3 LYS 95 - QD2 LEU 98 4.44 13 0.18 0.36 +++*+++ + + + ++ + peak 11442 Upper H LEU 98 - HG LEU 98 3.74 13 0.21 0.36 +++++++ * + + ++ + peak 3176 VdW CG2 THR 18 - C THR 18 2.90 6 0.10 0.30 + + *+ + + VdW HA ILE 80 - CD PRO 81 2.60 20 0.27 0.30 ++++++++++*+++++++++ VdW CG2 ILE 80 - C ILE 80 2.90 20 0.30 0.33 +++++*++++++++++++++ VdW HA VAL 112 - CD PRO 113 2.60 20 0.28 0.29 *+++++++++++++++++++ VdW HA ASN 116 - CD PRO 117 2.60 10 0.20 0.21 +++ *++++ + + Angle PSI PRO 56 126.00 162.00 20 8.52 12.16 +++++*++++++++++++++ Angle PHI VAL 57 -140.60 -66.90 20 6.82 9.47 +++++*++++++++++++++ Angle PHI LYS 95 -81.40 -49.00 6 3.52 7.37 + +* ++ + 15 violated distance restraints. 5 violated van der Waals restraints. 3 violated angle restraints. RMSDs for residues 36..131: Average backbone RMSD to mean : 0.25 +/- 0.04 A (0.19..0.32 A; 20 structures) Average heavy atom RMSD to mean : 0.61 +/- 0.05 A (0.50..0.69 A; 20 structures)