Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.48 28 0.0286 0.72 7 17.2 0.30 9 2.1494 12.41 2 9.62 25 0.0279 0.66 11 17.3 0.40 10 2.1961 17.56 3 9.67 25 0.0284 0.78 10 17.4 0.35 11 2.1205 9.09 4 9.99 27 0.0283 0.72 11 20.0 0.32 8 2.0076 12.78 5 10.21 29 0.0302 0.75 11 18.3 0.32 8 1.9884 12.49 6 10.33 25 0.0286 0.74 17 18.5 0.37 9 2.2079 15.31 7 10.56 31 0.0303 0.71 9 19.6 0.32 6 2.0064 12.25 8 10.71 34 0.0292 0.75 13 19.9 0.41 9 2.1058 13.34 9 10.75 29 0.0290 0.71 13 18.8 0.32 13 2.3506 14.50 10 10.96 24 0.0277 0.68 17 22.4 0.35 9 2.0584 9.16 11 11.19 30 0.0307 0.70 12 19.2 0.30 13 2.2770 12.16 12 11.19 30 0.0305 0.74 13 20.3 0.33 9 2.2148 11.59 13 11.22 37 0.0305 0.68 14 21.0 0.33 10 2.2229 16.31 14 11.33 29 0.0298 0.85 18 20.8 0.41 8 2.0972 13.54 15 11.79 24 0.0313 0.74 12 21.0 0.33 9 2.2496 12.05 16 11.88 40 0.0312 0.82 16 22.9 0.27 8 2.1213 16.71 17 12.00 33 0.0328 0.80 11 20.7 0.30 10 2.2884 19.60 18 12.12 37 0.0319 0.83 14 20.0 0.31 12 2.3861 13.40 19 12.58 34 0.0330 0.90 14 20.3 0.34 11 2.4526 17.16 20 12.70 35 0.0320 0.77 13 22.8 0.41 11 2.3692 15.09 Ave 11.01 30 0.0301 0.75 13 19.9 0.34 10 2.1935 13.83 +/- 0.94 5 0.0016 0.06 3 1.6 0.04 2 0.1303 2.65 Min 9.48 24 0.0277 0.66 7 17.2 0.27 6 1.9884 9.09 Max 12.70 40 0.0330 0.90 18 22.9 0.41 13 2.4526 19.60 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB2 LEU 17 - HA3 GLY 78 4.59 7 0.10 0.30 + + ++ + + * peak 67 Upper QD1 LEU 17 - HA3 GLY 78 3.82 12 0.25 0.47 ++ +++ + + +++* + peak 3088 Upper QD2 LEU 17 - H HIS 18 4.46 12 0.18 0.34 ++ +++ + + ++++ * peak 93 Upper QD2 LEU 17 - HA3 GLY 78 3.82 12 0.32 0.62 ++ +*+ + + ++++ + peak 527 Upper HE1 HIS 18 - QE LYS 114 3.42 14 0.22 0.34 +++++++ ++ +* +++ peak 14 Upper QD PHE 21 - QQG VAL 71 3.34 16 0.25 0.37 +++++ ++++++++*+ + peak 3330 Upper HA PRO 29 - QG2 ILE 32 3.48 8 0.18 0.32 + + ++ +*++ peak 1434 Upper HA ILE 42 - HB VAL 75 4.30 10 0.20 0.31 + ++ *+ ++ ++ + peak 2836 Upper HA ILE 42 - QQG VAL 75 3.84 12 0.22 0.40 +++ +*+ + + ++++ peak 2793 Upper QD1 ILE 42 - H VAL 43 4.37 20 0.63 0.72 +++*++++++++++++++++ peak 3258 Upper QG1 VAL 43 - H VAL 75 4.36 20 0.74 0.90 ++++++++++++++++++*+ peak 2946 Upper QQG VAL 43 - H ASP 106 4.90 14 0.23 0.33 + + +++++*+++ + ++ peak 455 Upper H THR 46 - HB THR 46 3.28 20 0.31 0.37 *+++++++++++++++++++ peak 3541 Upper H THR 46 - QD PRO 48 4.27 19 0.25 0.31 +++++++++++*++ +++++ peak 308 Upper HB THR 46 - QQG VAL 103 3.63 9 0.21 0.34 ++ + ++*++ + peak 3043 Upper QG2 THR 46 - H LEU 47 3.11 20 0.40 0.54 +++++++++++++*++++++ peak 3337 Upper QG2 THR 46 - H ASP 106 5.50 20 0.46 0.55 ++++++++++++*+++++++ peak 1988 Upper QD PHE 50 - QG1 ILE 63 3.79 8 0.15 0.27 + ++ ++* + + peak 172 Upper QE PHE 50 - HG2 PRO 65 4.56 15 0.23 0.30 ++ +++ ++++ + ++* ++ peak 4559 Upper HB2 GLN 51 - QD PHE 53 4.49 10 0.19 0.35 + ++ + +++ + + * peak 4227 Upper QG GLN 51 - QQG VAL 64 3.31 6 0.10 0.32 + + * + + + peak 1753 Upper QG1 VAL 98 - H THR 99 3.60 7 0.17 0.23 + +* + + + + peak 2501 Upper QG1 VAL 98 - H THR 115 4.85 7 0.18 0.33 + + * ++ + + peak 552 Upper QQG VAL 103 - H SER 108 3.95 17 0.26 0.34 ++++++ +++++ + ++*++ peak 3038 Upper H ASN 107 - H SER 108 3.77 17 0.33 0.43 +++ *+++++++ + +++++ peak 603 Upper H MET 111 - HG3 MET 111 4.31 12 0.16 0.28 ++ +++ *+ +++ + + peak 847 Upper QD LYS 141 - QG2 ILE 144 3.16 6 0.11 0.27 + * + + + + peak 3856 Upper QE LYS 141 - HA ILE 144 4.03 19 0.34 0.37 ++++++++++++++ +++*+ peak 2844 Upper QG GLU 145 - H LYS 148 4.43 7 0.20 0.22 + ++ +*+ + peak 1101 VdW HG LEU 17 - HA2 GLY 78 2.00 10 0.13 0.31 ++ +++ + + + * + VdW HA ASP 28 - CD PRO 29 2.60 19 0.28 0.31 +++++++++++++++ +++* VdW O ASN 33 - CA ASP 37 2.90 11 0.21 0.29 + +++*++ +++ + VdW O ASN 33 - C ASP 37 2.80 8 0.12 0.23 + ++ + +*+ + VdW O LEU 36 - CB ASP 37 2.90 6 0.19 0.37 + * + + + + VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++*++++++++++++++ VdW N VAL 43 - CG2 VAL 43 2.85 10 0.20 0.24 +++ + ++ + +*+ VdW CG1 VAL 90 - C VAL 90 2.90 9 0.21 0.33 +* + +++ + + + VdW O ARG 104 - O ASN 107 2.60 10 0.19 0.32 *+ +++++ + ++ VdW CB ASN 107 - H SER 108 2.55 8 0.11 0.26 + + +++ + +* VdW O ASN 120 - C LYS 121 2.80 10 0.19 0.35 *+ + +++++++ VdW HA ASP 123 - CD PRO 124 2.60 10 0.18 0.31 +* ++ ++ ++ + + VdW CG2 ILE 144 - C ILE 144 2.90 20 0.24 0.26 +++++++++++*++++++++ Angle PSI LEU 17 123.00 153.00 14 5.50 8.33 ++++++ ++++ + *++ Angle PHI VAL 34 -81.00 -61.00 16 6.65 10.78 ++++++++ +++ ++++* Angle PSI VAL 34 -51.00 -31.00 9 4.54 7.41 +++ + ++ + * + Angle PSI MET 35 -35.00 -15.00 7 3.95 9.33 + + ++ ++ * Angle PSI LEU 36 -34.00 10.00 6 5.93 19.60 + + + + * + Angle PSI THR 39 120.00 150.00 20 11.09 17.16 ++++++++++++++++++*+ Angle PHI VAL 43 -130.00 -110.00 11 5.30 8.08 + ++ *+ + ++++ + Angle PSI LEU 47 94.00 144.00 20 8.36 10.68 *+++++++++++++++++++ Angle PSI CYS 62 148.00 170.00 10 4.94 11.71 + ++ + ++ * ++ + Angle PHI ILE 63 -151.00 -129.00 7 3.82 8.90 + + + * ++ + Angle PHI THR 80 -106.00 -74.00 10 3.88 7.34 + * ++++ + +++ Angle PHI SER 108 -88.00 -50.00 10 3.40 8.18 ++ +++*+ + ++ Angle PSI ASN 120 -9.00 11.00 12 5.28 7.88 +++ + ++ ++ *+ ++ Angle PSI PHE 143 -53.00 -33.00 12 5.31 8.35 + ++ + ++++ +++* Angle PSI ILE 144 -54.00 -34.00 9 4.64 5.81 +++ + +++ + * 29 violated distance constraints. 13 violated van der Waals constraints. 15 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.69 +/- 0.11 A (0.56..1.08 A; 20 structures) Average heavy atom RMSD to mean : 1.25 +/- 0.10 A (1.12..1.54 A; 20 structures)