Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.94 15 0.0186 0.42 8 13.4 0.30 11 2.0939 16.10 2 6.24 13 0.0187 0.46 10 15.2 0.30 8 1.8737 10.34 3 6.29 11 0.0210 0.48 8 14.9 0.31 7 1.7444 9.80 4 6.34 15 0.0208 0.42 8 14.6 0.34 7 1.8073 7.66 5 6.64 21 0.0206 0.42 10 16.7 0.30 6 1.5983 8.35 6 6.79 15 0.0215 0.56 7 14.6 0.32 10 2.0500 14.63 7 6.87 13 0.0204 0.50 6 15.5 0.30 9 2.1441 14.06 8 7.48 18 0.0223 0.45 10 16.7 0.30 7 2.0495 12.57 9 7.58 18 0.0207 0.47 11 18.8 0.40 6 1.9340 12.38 10 8.22 16 0.0218 0.53 15 17.9 0.41 8 2.1317 14.35 11 8.43 20 0.0222 0.44 15 19.9 0.29 9 2.0186 11.32 12 8.65 24 0.0224 0.37 15 18.6 0.30 10 2.3145 16.54 13 8.69 23 0.0265 0.69 7 17.1 0.28 9 2.2084 13.80 14 8.95 18 0.0229 0.52 12 20.4 0.36 10 2.0789 12.74 15 9.37 25 0.0245 0.46 13 20.1 0.34 8 1.8489 9.70 16 9.43 19 0.0238 0.50 19 20.3 0.35 10 2.1308 14.89 17 10.43 28 0.0267 0.60 20 21.1 0.31 10 2.2034 13.86 18 10.64 26 0.0273 0.59 16 22.4 0.46 6 1.7176 8.83 19 10.72 28 0.0263 0.53 19 23.1 0.39 7 2.1259 15.23 20 11.38 11 0.0182 0.44 8 13.3 0.30 9 4.7665 33.26 Ave 8.25 19 0.0224 0.49 12 17.7 0.33 8 2.1420 13.52 +/- 1.65 5 0.0027 0.07 4 2.9 0.05 2 0.6290 5.21 Min 5.94 11 0.0182 0.37 6 13.3 0.28 6 1.5983 7.66 Max 11.38 28 0.0273 0.69 20 23.1 0.46 11 4.7665 33.26 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD1 LEU 17 - HA3 GLY 78 3.97 11 0.17 0.40 + * + +++ +++++ peak 3088 Upper QD2 LEU 17 - HA3 GLY 78 3.97 11 0.22 0.45 + + + *++ +++++ peak 527 Upper QD PHE 21 - QQG VAL 71 3.47 10 0.22 0.53 +++++ + ++*+ peak 3330 Upper HA ILE 42 - HB VAL 75 4.47 9 0.20 0.30 * + + + ++ +++ peak 2836 Upper HA ILE 42 - QQG VAL 75 3.99 15 0.23 0.33 ++ ++ *+ +++++++++ peak 2793 Upper QG2 ILE 42 - HA SER 44 4.30 9 0.19 0.25 + ++ + +* + ++ peak 3756 Upper H VAL 43 - HB VAL 43 3.53 6 0.13 0.30 + *+ ++ + peak 1506 Upper HB VAL 43 - H VAL 75 4.50 7 0.11 0.35 + *+ ++ + + peak 2552 Upper QG1 VAL 43 - H VAL 75 4.52 16 0.38 0.58 +++ ++++++ +++*+++ peak 2946 Upper QQG VAL 43 - H ASP 106 4.90 15 0.24 0.39 +++++ +++ ++++*++ peak 455 Upper H THR 46 - HB THR 46 3.40 18 0.25 0.30 +++++*+++++++ + ++++ peak 3541 Upper HB THR 46 - QQG VAL 103 3.76 6 0.17 0.27 + +++ *+ peak 3043 Upper QG2 THR 46 - H LEU 47 3.23 19 0.36 0.48 ++*++++++++++++ ++++ peak 3337 Upper QG2 THR 46 - H ASP 106 5.50 20 0.39 0.47 ++++++++++++*+++++++ peak 1988 Upper QD2 LEU 87 - QE TYR 116 4.32 6 0.13 0.30 ++ + + * + peak 527 Upper QQG VAL 103 - H SER 108 4.10 7 0.15 0.23 + * + + ++ + peak 3038 Upper H ASN 107 - H SER 108 3.77 13 0.27 0.41 ++ ++ +++ ++++*+ peak 603 Upper QE LYS 141 - HA ILE 144 4.19 13 0.20 0.56 +++ +*+ +++ ++ ++ peak 2844 VdW HA ASP 28 - CD PRO 29 2.60 20 0.29 0.31 +++++++++++++++++*++ VdW O ASN 33 - CA ASP 37 2.90 6 0.17 0.27 + * + +++ VdW O LEU 36 - CB ASP 37 2.90 7 0.19 0.36 + ++ * + + + VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 *+++++++++++++++++++ VdW N VAL 43 - CG2 VAL 43 2.85 6 0.13 0.24 + +++ * + VdW HA VAL 64 - CD PRO 65 2.60 7 0.18 0.23 + + + ++*+ VdW O ARG 104 - O ASN 107 2.60 7 0.14 0.27 + + + + * ++ VdW CB ASN 107 - H SER 108 2.55 7 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 8 0.17 0.34 + * + ++ + + + VdW HA ASP 123 - CD PRO 124 2.60 10 0.16 0.31 ++ + ++ + +*+ + VdW CG PHE 143 - C PHE 143 2.90 9 0.12 0.21 * +++ ++ ++ + VdW CG2 ILE 144 - C ILE 144 2.90 15 0.25 0.28 ++++*++ ++++ ++ ++ Angle PHI VAL 34 -81.00 -61.00 12 5.49 9.92 +++++ + + * +++ + Angle PSI VAL 34 -51.00 -31.00 9 4.26 6.23 ++ ++ + * + ++ Angle PSI MET 35 -35.00 -15.00 7 3.82 9.72 + +* + + + + Angle PSI LEU 36 -34.00 10.00 7 5.58 16.54 + ++ + * + + Angle PSI THR 39 120.00 150.00 20 9.71 13.86 ++++++++++++++++*+++ Angle PSI LEU 47 94.00 144.00 20 7.81 11.46 ++++++++++++++++*+++ Angle PHI VAL 90 -72.00 -52.00 10 3.81 6.71 ++ *+ ++++ + + Angle PSI GLY 92 -48.00 -18.00 6 5.47 32.95 + + + + + * Angle PHI ASN 93 -85.00 -59.00 14 6.24 29.36 +++ ++++++ ++ ++ * Angle PHI SER 108 -88.00 -50.00 6 2.08 7.49 + + + + +* Angle PHI TRP 118 -129.00 -69.00 6 3.55 9.89 ++ + + + * Angle PSI ASN 120 -9.00 11.00 8 4.93 8.02 + + + + *+ + + 18 violated distance constraints. 13 violated van der Waals constraints. 12 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.73 +/- 0.18 A (0.54..1.39 A; 20 structures) Average heavy atom RMSD to mean : 1.25 +/- 0.17 A (1.02..1.76 A; 20 structures)