Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.02 14 0.0205 0.43 7 14.1 0.30 5 1.7629 13.29 2 6.07 15 0.0191 0.48 10 15.1 0.33 2 1.5941 12.00 3 6.35 13 0.0198 0.44 9 14.2 0.33 7 1.9936 15.46 4 6.59 16 0.0224 0.49 8 15.0 0.30 5 1.6178 9.95 5 6.98 11 0.0207 0.54 12 15.7 0.36 6 1.8793 14.53 6 6.98 10 0.0199 0.53 10 16.1 0.35 5 1.7634 12.42 7 7.09 18 0.0228 0.46 7 16.7 0.30 7 1.7072 7.63 8 7.14 13 0.0228 0.63 11 15.1 0.39 3 1.5546 11.87 9 7.18 12 0.0200 0.46 15 16.5 0.43 3 1.6712 12.35 10 7.18 19 0.0222 0.49 15 16.2 0.34 4 1.4266 9.17 11 7.27 16 0.0216 0.53 12 17.1 0.30 9 2.0214 14.38 12 7.31 19 0.0227 0.51 10 16.4 0.30 6 1.8595 12.74 13 7.36 16 0.0210 0.55 11 16.7 0.40 5 1.8580 12.83 14 7.49 20 0.0235 0.59 10 17.5 0.29 3 1.6031 11.08 15 7.79 19 0.0223 0.57 14 16.3 0.38 5 1.8261 14.39 16 7.84 17 0.0222 0.64 12 18.2 0.36 6 1.7724 12.85 17 7.88 18 0.0230 0.48 11 18.6 0.39 6 1.7125 12.46 18 7.93 20 0.0240 0.54 10 17.0 0.43 3 1.7897 13.80 19 8.00 19 0.0222 0.60 10 17.9 0.38 7 2.2426 16.15 20 8.03 13 0.0203 0.50 14 18.3 0.44 7 2.0096 14.28 Ave 7.22 16 0.0217 0.52 11 16.4 0.36 5 1.7833 12.68 +/- 0.59 3 0.0014 0.06 2 1.3 0.05 2 0.1851 2.03 Min 6.02 10 0.0191 0.43 7 14.1 0.29 2 1.4266 7.63 Max 8.03 20 0.0240 0.64 15 18.6 0.44 9 2.2426 16.15 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB VAL 31 - H ASN 33 5.36 6 0.12 0.33 * ++ +++ peak 2698 Upper H ASN 33 - QQD LEU 36 4.91 10 0.17 0.44 +* ++++ ++ + + peak 351 Upper HA ILE 42 - QQG VAL 75 3.99 6 0.19 0.30 ++ + *+ + peak 2793 Upper QD1 ILE 42 - H VAL 43 4.54 20 0.42 0.54 ++++*+++++++++++++++ peak 3258 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.49 0.64 +++++++++++++++*++++ peak 2946 Upper H THR 46 - HB THR 46 3.40 19 0.26 0.31 +++++++++++*+++ ++++ peak 3541 Upper QG2 THR 46 - H LEU 47 3.23 20 0.34 0.43 ++*+++++++++++++++++ peak 3337 Upper QG2 THR 46 - H ASP 106 5.50 20 0.39 0.44 ++*+++++++++++++++++ peak 1988 Upper H ASN 107 - H SER 108 3.77 13 0.26 0.40 + ++ ++++ ++* +++ peak 603 Upper QD PHE 132 - H GLU 134 5.10 7 0.12 0.45 + + *++ + + peak 182 Upper QE LYS 141 - HA ILE 144 4.19 15 0.21 0.26 *+++++ + +++++ +++ peak 2844 VdW HA ASP 28 - CD PRO 29 2.60 20 0.28 0.31 ++*+++++++++++++++++ VdW CG2 ILE 32 - C ILE 32 2.90 6 0.10 0.33 +*++ + + VdW O ASN 33 - CA ASP 37 2.90 6 0.16 0.23 + + + +*+ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++*+++++++++++++++ VdW N VAL 43 - CG2 VAL 43 2.85 16 0.18 0.23 +++ ++*++++++++++ VdW H TYR 60 - HD2 PRO 61 1.95 8 0.14 0.44 + +++ +++ * VdW CB TYR 60 - CD PRO 61 3.20 9 0.16 0.39 + + *++ +++ + VdW O ARG 104 - O ASN 107 2.60 6 0.13 0.28 ++ +* ++ VdW CB ASN 107 - H SER 108 2.55 6 0.08 0.27 +* ++ ++ VdW CG MET 117 - C MET 117 2.90 6 0.09 0.24 + + + +* + VdW O ASN 120 - C LYS 121 2.80 7 0.14 0.35 + * ++++ + VdW HA ASP 123 - CD PRO 124 2.60 9 0.14 0.31 + + *+++ + ++ VdW CG2 ILE 144 - C ILE 144 2.90 20 0.26 0.28 +++++++++++++*++++++ Angle PHI VAL 34 -81.00 -61.00 9 4.90 9.37 + + + *+ ++++ Angle PSI THR 39 120.00 150.00 20 10.75 14.38 ++++++++++*+++++++++ Angle PHI VAL 43 -130.00 -110.00 7 4.32 6.61 + * + + + ++ Angle PSI LEU 47 94.00 144.00 19 7.15 9.30 ++++++++++*++++ ++++ Angle PSI ASN 120 -9.00 11.00 7 5.09 9.18 +++ + * + + 11 violated distance constraints. 13 violated van der Waals constraints. 5 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.72 +/- 0.11 A (0.54..0.95 A; 20 structures) Average heavy atom RMSD to mean : 1.27 +/- 0.13 A (1.05..1.48 A; 20 structures)