Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.79 30 0.0304 0.68 7 18.5 0.37 6 1.8871 12.95 2 10.13 31 0.0287 0.62 10 19.3 0.37 8 2.1052 13.48 3 10.56 30 0.0290 0.63 12 19.2 0.38 10 2.3861 16.36 4 11.10 39 0.0309 0.62 10 20.0 0.36 9 2.2719 13.79 5 11.16 37 0.0314 0.61 13 19.8 0.37 8 2.0450 9.98 6 11.28 29 0.0307 0.65 13 19.5 0.36 13 2.4051 13.99 7 11.37 38 0.0314 0.62 12 20.2 0.38 6 1.8460 10.83 8 11.73 33 0.0312 0.63 11 23.0 0.37 8 2.1141 14.15 9 11.82 37 0.0307 0.66 14 20.6 0.43 8 2.0617 12.96 10 12.10 31 0.0299 0.64 15 23.4 0.50 7 2.0704 13.45 11 12.51 40 0.0320 0.65 14 22.3 0.50 9 2.0197 13.29 12 12.54 45 0.0334 0.62 14 23.5 0.36 8 2.0243 10.00 13 12.62 41 0.0334 0.64 14 23.6 0.36 4 1.9263 9.90 14 12.70 40 0.0342 0.72 15 23.0 0.37 5 1.7901 12.35 15 12.72 36 0.0316 0.64 15 23.8 0.48 7 1.9544 8.99 16 12.76 34 0.0343 0.85 14 21.8 0.32 6 2.0334 15.05 17 12.85 37 0.0333 0.70 15 23.2 0.45 6 1.7954 11.36 18 12.85 40 0.0336 0.63 12 23.9 0.41 9 1.8920 7.44 19 13.13 37 0.0332 0.64 12 24.1 0.36 10 2.3168 14.84 20 13.25 39 0.0316 0.63 21 24.8 0.41 6 1.9012 13.62 Ave 11.95 36 0.0317 0.65 13 21.9 0.40 8 2.0423 12.44 +/- 1.00 4 0.0016 0.05 3 2.0 0.05 2 0.1789 2.22 Min 9.79 29 0.0287 0.61 7 18.5 0.32 4 1.7901 7.44 Max 13.25 45 0.0343 0.85 21 24.8 0.50 13 2.4051 16.36 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB2 PHE 21 - QG2 THR 115 4.08 17 0.27 0.37 ++++ + +++++ +++*+++ peak 2644 Upper HA ASP 28 - QD PHE 132 4.26 7 0.17 0.43 + ++++ + * peak 1588 Upper HA PRO 29 - QG2 ILE 32 3.64 6 0.13 0.35 * + +++ + peak 2992 Upper H ASN 33 - QQD LEU 36 4.30 8 0.18 0.36 + + ++*+++ peak 351 Upper HA LEU 36 - HG LEU 36 3.41 6 0.09 0.30 ++ + + + * peak 3072 Upper HA ASP 37 - H ARG 38 3.23 8 0.13 0.34 +++ + +*+ + peak 2089 Upper H ILE 42 - QG2 ILE 42 3.55 8 0.20 0.27 + * +++++ + peak 55 Upper HA ILE 42 - HB VAL 75 4.47 15 0.23 0.31 ++ + +++++++*++++ peak 2836 Upper HA ILE 42 - QQG VAL 75 3.99 18 0.25 0.36 +++++ + +++++++*++++ peak 2793 Upper QG2 ILE 42 - H LYS 74 4.39 16 0.27 0.37 + ++++ ++++ +++ +*++ peak 2011 Upper QD1 ILE 42 - H VAL 43 4.54 20 0.46 0.64 +++++++++++++*++++++ peak 3258 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.51 0.65 +++++*++++++++++++++ peak 2946 Upper QQG VAL 43 - H ASP 106 4.30 12 0.21 0.40 + ++++++*+ ++ + peak 455 Upper QD PHE 50 - QG1 ILE 63 3.75 6 0.19 0.43 ++ ++ *+ peak 172 Upper H LEU 59 - HG LEU 59 3.75 8 0.19 0.43 ++ + ++ *+ + peak 113 Upper QD2 LEU 59 - QD TYR 95 4.86 16 0.29 0.70 ++++ ++++ +++++*++ peak 2198 Upper QG2 ILE 63 - H TYR 116 4.71 18 0.31 0.44 ++++*+++ +++ +++++++ peak 147 Upper HA GLU 67 - H GLY 69 4.42 11 0.20 0.38 ++ + + +++ +*++ peak 636 Upper H GLY 69 - H GLU 70 4.07 6 0.10 0.28 +* + + ++ peak 638 Upper HA2 GLY 69 - H GLU 70 3.21 9 0.16 0.36 +++++ + + +* peak 435 Upper QG LYS 74 - H VAL 75 4.08 7 0.09 0.28 + + + + ++* peak 1973 Upper HB3 LEU 76 - H MET 77 4.06 6 0.08 0.35 +++ + * + peak 91 Upper QQD LEU 76 - H MET 77 3.63 6 0.14 0.39 + + * ++ + peak 87 Upper QB ASN 86 - HB VAL 90 4.46 10 0.20 0.35 + ++++ ++ + * + peak 1866 Upper QD2 LEU 87 - QE TYR 116 4.10 7 0.17 0.37 + + + * + ++ peak 527 Upper HA ASP 88 - QD TYR 116 4.08 9 0.19 0.44 + ++++*++ + peak 785 Upper HB VAL 98 - H THR 115 4.94 7 0.18 0.26 + + +* + + + peak 1919 Upper H ILE 102 - HB ILE 102 3.64 15 0.21 0.25 ++++ ++ +++ +*+++ + peak 579 Upper QQG VAL 103 - H ASP 106 4.95 20 0.25 0.40 +++++++++++++++*++++ peak 1988 Upper H ARG 104 - H GLU 109 4.18 19 0.26 0.34 ++++++++ ++++++*++++ peak 251 Upper H ASN 107 - H SER 108 3.30 20 0.59 0.68 *+++++++++++++++++++ peak 603 Upper H ASN 107 - H GLU 109 3.91 20 0.63 0.85 +++++++++++++++*++++ peak 1771 Upper H TYR 116 - QE TYR 116 4.78 8 0.18 0.32 *++++ ++ + peak 663 Upper HA PHE 132 - QD PHE 132 3.28 6 0.11 0.39 +* + +++ peak 155 Upper QD PHE 132 - H GLU 134 4.46 11 0.20 0.32 +++ + * + + ++++ peak 182 Upper QE LYS 141 - HA ILE 144 4.19 18 0.27 0.34 ++++++++++ +++++++ * peak 2844 Upper QD1 ILE 144 - H GLU 145 4.31 20 0.35 0.37 ++++++++++*+++++++++ peak 2091 Upper QE PHE 147 - HB ILE 150 4.14 7 0.18 0.24 + +++ +*+ peak 783 VdW HA ASP 28 - CD PRO 29 2.60 16 0.25 0.31 +++++++ ++ *++++ + + VdW O ASN 33 - CA ASP 37 2.90 6 0.16 0.23 + *++++ VdW O LEU 36 - CB ASP 37 2.90 8 0.14 0.34 *++ + +++ + VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++*++++++++++++++ VdW CG1 VAL 90 - C VAL 90 2.90 8 0.21 0.33 + + ++* + + + VdW C ASN 107 - N GLU 109 2.95 19 0.23 0.24 *++++++++++++++ ++++ VdW C ASN 107 - H GLU 109 2.45 20 0.36 0.38 ++*+++++++++++++++++ VdW CG MET 117 - C MET 117 2.90 9 0.11 0.24 ++ ++ + + * + + VdW O ASN 120 - C LYS 121 2.80 8 0.17 0.36 + ++++* + + VdW CG TRP 135 - C TRP 135 2.90 8 0.17 0.26 + +++ +* + + VdW CG2 ILE 144 - C ILE 144 2.90 20 0.28 0.29 +++++++++++++++*++++ Angle PHI VAL 34 -81.00 -61.00 7 4.66 7.39 + + ++++* Angle PSI VAL 34 -51.00 -31.00 6 4.16 7.88 + + + ++* Angle PSI MET 35 -35.00 -15.00 11 6.88 13.48 *++++ ++++ + + Angle PHI LEU 36 -115.00 -83.00 10 4.98 10.74 +++++ +*++ + Angle PSI LEU 36 -34.00 10.00 8 4.74 16.36 +*+ + +++ + Angle PSI THR 39 120.00 150.00 16 9.06 15.05 + +++ ++ +++++*++++ Angle PSI PRO 40 116.00 150.00 9 5.09 9.10 + + ++++ + *+ Angle PHI VAL 43 -130.00 -110.00 9 4.77 6.20 + + +++* + + + Angle PSI LEU 47 94.00 144.00 20 8.64 13.99 +++++*++++++++++++++ Angle PSI CYS 62 148.00 170.00 12 5.69 9.88 ++*+++ ++ ++ ++ Angle PHI ILE 63 -151.00 -129.00 10 4.71 9.11 +++++ *+ ++ + Angle PHI TRP 118 -129.00 -69.00 9 3.96 6.06 + ++ * ++ + + + Angle PSI ASN 120 -9.00 11.00 9 4.89 7.78 +++ + ++ + + * 38 violated distance constraints. 11 violated van der Waals constraints. 13 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.71 +/- 0.09 A (0.53..0.86 A; 20 structures) Average heavy atom RMSD to mean : 1.26 +/- 0.10 A (1.08..1.49 A; 20 structures)