Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.32 21 0.0239 0.49 10 19.5 0.33 8 1.7941 9.76 2 8.65 21 0.0254 0.55 7 18.4 0.29 10 2.0759 10.30 3 8.78 23 0.0251 0.49 12 18.9 0.30 8 2.0618 8.25 4 9.03 25 0.0251 0.44 10 22.0 0.32 5 1.6007 8.87 5 9.13 29 0.0267 0.46 6 20.8 0.43 4 1.7441 7.90 6 9.28 31 0.0269 0.47 9 19.6 0.36 6 1.9704 11.94 7 10.07 29 0.0269 0.49 16 22.7 0.34 5 1.7754 8.87 8 10.07 24 0.0277 0.93 14 20.0 0.42 9 2.1050 10.78 9 10.08 34 0.0281 0.53 12 19.0 0.39 11 2.0527 10.23 10 10.48 34 0.0298 0.55 13 21.5 0.36 5 1.7300 9.86 11 11.02 30 0.0308 0.95 15 20.5 0.42 8 1.9465 8.05 12 11.17 30 0.0318 0.93 10 20.4 0.32 7 1.9202 7.66 13 11.26 37 0.0318 1.04 11 21.2 0.31 10 1.8356 8.55 14 11.32 30 0.0274 0.52 15 22.1 0.41 13 2.2047 9.35 15 11.50 33 0.0306 0.95 10 23.4 0.45 5 1.8909 8.80 16 11.93 35 0.0303 0.63 14 23.0 0.35 15 2.1567 9.04 17 12.50 34 0.0330 0.97 12 22.4 0.30 14 2.2500 8.29 18 12.68 37 0.0333 0.89 14 22.5 0.40 10 2.0745 12.46 19 13.01 39 0.0300 0.56 21 26.1 0.39 9 2.1108 9.90 20 13.19 36 0.0310 0.61 19 26.7 0.40 6 1.8791 8.93 Ave 10.67 31 0.0288 0.67 13 21.5 0.36 8 1.9589 9.39 +/- 1.48 5 0.0027 0.21 4 2.2 0.05 3 0.1719 1.25 Min 8.32 21 0.0239 0.44 6 18.4 0.29 4 1.6007 7.66 Max 13.19 39 0.0333 1.04 21 26.7 0.45 15 2.2500 12.46 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 10 0.14 0.32 + +++* ++ +++ peak 3088 Upper QD2 LEU 17 - HA3 GLY 78 3.97 10 0.19 0.46 + +*++ ++ +++ peak 527 Upper HE1 HIS 18 - HA SER 81 4.45 10 0.18 0.29 ++ +*+ + + + ++ peak 808 Upper HE1 HIS 18 - QE LYS 114 3.53 16 0.23 0.38 +++++*+ + ++ ++++ ++ peak 14 Upper QD PHE 21 - QQG VAL 71 3.47 15 0.24 0.37 + +++++ + + +++ +++* peak 3330 Upper QG2 VAL 22 - QD PHE 26 4.23 7 0.12 0.38 ++ +* + ++ peak 271 Upper QG2 THR 39 - HD3 PRO 40 3.79 20 0.40 0.63 +++++++++++++++*++++ peak 3172 Upper H ILE 42 - QG2 ILE 42 3.61 8 0.19 0.24 + +++ + *++ peak 55 Upper HA ILE 42 - HB VAL 75 4.47 14 0.21 0.26 + + +* +++++ ++++ + peak 2836 Upper QG2 VAL 43 - H ASP 106 5.08 8 0.18 0.31 ++ +* + ++ + peak 1988 Upper HA ALA 45 - H VAL 103 4.19 14 0.21 0.29 +++++ +++ ++++ +* peak 4628 Upper H PHE 50 - H GLU 70 4.35 13 0.21 0.33 ++ +++ ++++*+ ++ peak 359 Upper QE PHE 50 - HG2 PRO 65 4.73 9 0.18 0.33 ++ + + *++++ peak 4559 Upper QE PHE 50 - H VAL 98 5.03 13 0.23 0.41 +++ + + +++++++* peak 1873 Upper HB2 GLN 51 - QD PHE 53 4.66 8 0.18 0.46 + ++ + + +* + peak 4227 Upper H LEU 59 - HG LEU 59 3.81 10 0.17 0.55 ++ + ++ + + +* + peak 113 Upper QB ASN 86 - HB VAL 90 4.46 15 0.25 0.41 + ++ ++++++* ++ +++ peak 1866 Upper QD2 LEU 87 - QE TYR 116 4.27 13 0.21 0.38 + +++ + + ++ ++++* peak 527 Upper HA ASP 88 - QD TYR 116 4.25 12 0.24 0.37 ++* ++++ + ++ ++ peak 785 Upper QG1 VAL 98 - H THR 115 4.32 19 0.28 0.47 ++++*++++++++++++++ peak 552 Upper H ARG 104 - H GLU 109 4.25 18 0.39 0.61 ++++++++++ ++++* +++ peak 251 Upper H ASN 107 - H SER 108 3.36 20 0.51 0.83 ++++++++++*+++++++++ peak 603 Upper HB2 GLU 109 - H LYS 110 4.10 15 0.22 0.34 ++++++* +++++ +++ peak 4151 Upper QG MET 117 - H TRP 118 3.57 6 0.12 0.37 + + ++* + peak 1072 Upper QD PHE 132 - H GLU 134 4.54 9 0.20 0.30 ++ + +++ +* + peak 182 Upper QE LYS 141 - HA ILE 144 4.19 17 0.23 0.27 ++ ++++++ +++++++ *+ peak 2844 VdW HG LEU 17 - HA2 GLY 78 2.00 6 0.10 0.28 + ++ * + + VdW HA ASP 28 - CD PRO 29 2.60 20 0.27 0.31 ++++++++++++++++++*+ VdW HB3 TYR 60 - HD2 PRO 61 2.00 6 0.10 0.32 ++ * ++ + VdW HA VAL 64 - CD PRO 65 2.60 6 0.18 0.22 + * + ++ + VdW CG1 VAL 90 - C VAL 90 2.90 14 0.23 0.30 +++ + +++++++ ++* VdW C ASN 107 - H GLU 109 2.45 6 0.17 0.23 + ++ +* + VdW O SER 108 - C GLU 109 2.80 7 0.17 0.23 + ++ * + + + VdW O ASN 120 - C LYS 121 2.80 10 0.22 0.45 ++ ++ ++ + * + + VdW HA ASP 123 - CD PRO 124 2.60 9 0.18 0.30 + + + + +++ * + VdW CG TRP 135 - C TRP 135 2.90 6 0.11 0.26 + + ++ + * VdW CG2 ILE 144 - C ILE 144 2.90 19 0.26 0.28 +++++++++++++*+++ ++ VdW O HIS 167 - C VAL 168 2.80 6 0.07 0.23 + + +* + + Angle PSI LEU 17 123.00 153.00 7 3.93 6.27 + ++ + * + + Angle PHI VAL 34 -81.00 -61.00 12 5.74 8.87 ++ *+ + + +++ ++ + Angle PSI LEU 47 94.00 144.00 17 7.11 12.46 + ++ ++++ +++++++*++ Angle PSI CYS 62 148.00 170.00 8 4.52 10.78 + * + + +++ + Angle PHI ILE 63 -151.00 -129.00 6 3.17 8.56 + + + ++* Angle PHI VAL 90 -72.00 -52.00 8 3.53 6.51 ++ + + ++ + * Angle PSI GLY 92 -48.00 -18.00 15 6.21 9.76 *++ ++++ +++++++ + Angle PHI ASN 93 -85.00 -59.00 16 5.81 8.55 +++ ++++ ++*++++ ++ Angle PHI TRP 118 -129.00 -69.00 6 3.72 7.38 + * + + + + Angle PSI ASN 120 -9.00 11.00 15 5.86 8.26 + ++ + +++++* +++++ 26 violated distance constraints. 12 violated van der Waals constraints. 10 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.67 +/- 0.07 A (0.51..0.84 A; 20 structures) Average heavy atom RMSD to mean : 1.26 +/- 0.14 A (1.00..1.65 A; 20 structures)