Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 7.42 20 0.0242 0.58 8 15.5 0.36 6 2.0555 15.33 2 7.53 19 0.0236 0.52 8 16.6 0.28 7 2.1596 13.38 3 9.10 23 0.0256 0.60 11 19.2 0.32 9 2.3925 20.11 4 9.22 30 0.0268 0.46 11 18.4 0.38 11 2.3092 17.39 5 9.23 22 0.0259 0.47 14 19.7 0.31 8 2.1384 13.45 6 9.37 24 0.0266 0.53 7 20.7 0.32 7 2.4363 21.95 7 9.45 25 0.0273 0.54 10 17.9 0.29 8 2.6447 24.43 8 9.58 33 0.0288 0.63 7 17.8 0.31 7 2.4814 23.34 9 9.78 22 0.0292 0.72 12 19.0 0.39 5 2.0903 13.59 10 9.97 29 0.0284 0.61 10 21.9 0.39 7 2.1343 15.85 11 10.40 32 0.0295 0.56 11 20.0 0.32 10 2.2710 11.46 12 10.94 27 0.0285 0.52 16 21.7 0.45 8 2.2268 15.48 13 11.19 33 0.0292 0.55 15 22.3 0.32 11 2.3545 13.51 14 11.24 34 0.0305 0.61 9 22.8 0.33 9 2.4028 18.10 15 11.25 27 0.0316 0.68 9 19.6 0.42 13 2.5791 18.28 16 11.82 30 0.0314 0.90 12 20.2 0.45 11 2.7049 19.98 17 11.91 25 0.0315 0.87 13 21.2 0.44 6 2.5570 19.98 18 12.34 34 0.0311 0.62 12 21.9 0.37 14 2.9225 17.76 19 12.48 38 0.0324 0.69 14 24.1 0.37 9 2.3031 15.84 20 12.64 34 0.0302 0.65 16 23.7 0.41 9 2.6877 17.25 Ave 10.34 28 0.0286 0.62 11 20.2 0.36 9 2.3926 17.32 +/- 1.49 5 0.0025 0.11 3 2.2 0.05 2 0.2291 3.44 Min 7.42 19 0.0236 0.46 7 15.5 0.28 5 2.0555 11.46 Max 12.64 38 0.0324 0.90 16 24.1 0.45 14 2.9225 24.43 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QB HIS 18 - QQG VAL 79 3.94 10 0.23 0.52 + ++ + * + +++ + peak 102 Upper HD2 HIS 18 - QG2 VAL 79 4.54 9 0.23 0.48 ++ + + + + + + * peak 498 Upper HE1 HIS 18 - QE LYS 114 3.42 6 0.14 0.24 ++ + + + * peak 14 Upper HA ASP 28 - QD PHE 132 4.26 6 0.15 0.47 + + + + +* peak 1588 Upper HA PRO 29 - QD1 ILE 32 3.76 8 0.16 0.67 + ++ + * + + + peak 2993 Upper HA VAL 31 - H MET 35 4.98 8 0.19 0.41 + +++ + +*+ peak 2714 Upper HA ILE 32 - QD1 ILE 32 3.37 7 0.12 0.33 * + + + + ++ peak 3771 Upper QD1 ILE 32 - H ASN 33 4.64 6 0.11 0.32 * + + + ++ peak 4204 Upper QD1 ILE 32 - H LEU 36 4.90 6 0.11 0.25 + + * + + + peak 4203 Upper HA MET 35 - QG2 VAL 79 4.52 6 0.15 0.24 + ++++ * peak 4265 Upper HA ILE 42 - QQG VAL 75 3.99 12 0.22 0.35 + +* + + + + +++ ++ peak 2793 Upper HA ILE 42 - QB LEU 76 4.12 11 0.19 0.45 + + +++ *+ + +++ peak 2839 Upper QD1 ILE 42 - H VAL 43 4.54 20 0.54 0.65 +++++++++++++++++++* peak 3258 Upper H VAL 43 - HB VAL 43 3.53 14 0.19 0.28 ++++ * +++ + ++ ++ + peak 1506 Upper QG1 VAL 43 - H VAL 75 4.53 19 0.32 0.64 ++++++++ ++++++*++++ peak 2946 Upper QG2 THR 46 - HG2 PRO 48 3.85 20 0.36 0.41 +++++++++++++++++++* peak 2479 Upper QQD LEU 47 - HA VAL 100 4.11 11 0.22 0.33 + ++ ++ *+ + ++ + peak 2171 Upper QB ARG 52 - H CYS 62 5.34 7 0.13 0.26 + + ++ ++ * peak 930 Upper H LEU 76 - HG LEU 76 4.49 6 0.10 0.37 + ++ + *+ peak 683 Upper HB VAL 100 - H GLY 101 3.57 6 0.09 0.34 * ++ + + + peak 703 Upper H ARG 104 - H GLU 109 4.77 7 0.17 0.23 + ++* ++ + peak 251 Upper H ASP 106 - H SER 108 4.84 19 0.36 0.43 +++++++++++++*+ ++++ peak 2020 Upper HA TRP 130 - HD1 TRP 130 3.88 8 0.18 0.55 + + + + + * + + peak 736 Upper HZ2 TRP 130 - HB3 TRP 135 4.41 6 0.16 0.87 + + + * ++ peak 550 Upper HA TRP 135 - HA LEU 138 4.40 20 0.37 0.45 +++++++*++++++++++++ peak 4163 Upper HD1 TRP 135 - H LYS 136 5.10 6 0.16 0.69 + + + + *+ peak 1517 Upper H LEU 138 - HG LEU 138 4.05 6 0.09 0.29 + +* +++ peak 1039 Upper H LEU 138 - QQD LEU 138 3.51 6 0.19 0.22 ++ * + + + peak 3154 Upper QE LYS 141 - HA ILE 144 4.19 17 0.26 0.61 +++++ +++++++* ++ ++ peak 2844 Upper QD1 ILE 144 - H GLU 145 4.31 19 0.34 0.55 +++++++++++++* +++++ peak 2091 VdW CG1 VAL 20 - C VAL 20 2.90 7 0.11 0.28 ++ + * + + + VdW HA ASP 28 - CD PRO 29 2.60 20 0.27 0.31 *+++++++++++++++++++ VdW CG2 ILE 32 - C ILE 32 2.90 10 0.15 0.32 + + +++ * + +++ VdW HA THR 39 - CD PRO 40 2.60 20 0.26 0.30 ++++*+++++++++++++++ VdW CG2 ILE 63 - C ILE 63 2.90 6 0.10 0.33 + + + +* + VdW O ASN 120 - C LYS 121 2.80 11 0.21 0.37 + + + ++++ ++ *+ VdW HA ASP 123 - CD PRO 124 2.60 8 0.14 0.30 + + *+ + + ++ VdW CG2 ILE 144 - C ILE 144 2.90 20 0.28 0.30 +++++*++++++++++++++ Angle PHI VAL 34 -81.00 -61.00 11 4.90 11.01 ++ ++ + * ++ +++ Angle PHI LEU 36 -115.00 -83.00 8 3.77 6.55 + + ++++*+ Angle PSI THR 39 120.00 150.00 18 15.91 24.43 ++++ +*+++++ +++++++ Angle PHI ILE 42 -128.00 -98.00 15 6.10 9.16 +*+++ + ++ +++ ++++ Angle PSI LEU 47 94.00 144.00 20 11.30 14.19 +++++++++++++++*++++ Angle PSI CYS 62 148.00 170.00 6 4.14 9.34 + + + ++ * Angle PHI ILE 63 -151.00 -129.00 6 4.02 9.05 + + + ++ * Angle PSI ASN 120 -9.00 11.00 6 3.94 7.70 +++ + * + Angle PSI ARG 137 -51.00 -31.00 15 6.18 14.81 ++++++++ +++ ++ *+ Angle PHI LEU 138 -91.00 -71.00 12 4.79 6.35 ++++++ + + * ++ + 30 violated distance constraints. 10 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.77 +/- 0.14 A (0.58..1.11 A; 20 structures) Average heavy atom RMSD to mean : 1.35 +/- 0.16 A (1.12..1.67 A; 20 structures)