Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 42.09 21 76.1 1.08 18 24.6 0.39 23 350.9 31.30 2 43.40 19 76.7 1.04 22 24.6 0.31 19 325.2 33.83 3 44.01 24 76.6 0.99 13 24.3 0.54 22 357.8 33.39 4 44.16 20 77.6 1.00 17 25.8 0.49 20 324.4 35.57 5 44.91 22 77.1 1.03 21 26.7 0.41 20 337.7 31.11 6 45.62 24 81.2 1.03 21 27.6 0.51 19 335.8 34.38 7 45.68 19 81.4 1.10 23 28.3 0.31 20 316.9 29.02 8 45.91 24 81.7 1.10 17 26.2 0.44 18 333.4 33.99 9 46.18 27 81.6 1.07 18 26.1 0.29 15 298.4 32.70 10 46.22 23 79.8 1.04 20 26.2 0.29 15 324.4 35.48 11 46.22 25 81.8 1.03 25 27.2 0.37 14 323.2 31.11 12 46.36 26 79.9 1.02 29 28.0 0.48 19 345.0 33.03 13 46.68 25 78.7 1.13 23 29.3 0.62 21 340.2 29.13 14 47.02 29 84.5 1.08 16 27.4 0.37 25 338.9 27.68 15 47.07 24 83.7 1.11 24 26.9 0.31 19 332.6 33.43 16 47.31 24 79.8 1.09 25 29.4 0.50 22 368.7 31.65 17 47.56 28 80.5 1.06 14 24.7 0.38 16 329.7 37.96 18 47.56 29 75.6 1.23 25 25.5 0.42 25 350.2 32.30 19 47.79 25 82.9 1.01 19 26.3 0.48 18 360.3 35.43 20 47.80 27 84.1 1.13 26 31.9 0.45 20 330.1 32.89 Ave 45.98 24 80.1 1.07 21 26.9 0.42 20 336.2 32.77 +/- 1.53 3 2.7 0.06 4 1.8 0.09 3 15.9 2.43 Min 42.09 19 75.6 0.99 13 24.3 0.29 14 298.4 27.68 Max 47.80 29 84.5 1.23 29 31.9 0.62 25 368.7 37.96 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper QG1 VAL 107 - HN VAL 108 3.42 18 0.74 0.86 ++ +++++++++++++ *++ # peak 658 # SUP 4.10 Upper QD1 LEU 63 - HN MET 96 4.51 13 0.64 1.03 + ++++++* +++ + + # peak 725 # SUP 1.07 QD2 LEU 63 - HN MET 96 # SUP 0.68 HN MET 96 - QD2 LEU 115 # SUP 0.52 QD1 LEU 73 - HN MET 96 # SUP 0.02 Upper HN CYS 50 - HN CYS 53 4.69 6 0.51 0.92 * + + +++ # peak 973 # SUP 0.75 Upper HN ASN 35 - HA GLU- 36 4.03 20 0.89 0.96 +++*++++++++++++++++ # peak 1115 # SUP 3.97 Upper HA TRP 27 - HE1 TRP 27 4.78 20 0.80 0.93 ++++++++++++*+++++++ # peak 1138 # SUP 2.70 Upper HA PHE 59 - HN PHE 60 3.03 17 0.61 0.61 +++++ +++ +*+++++++ # peak 1282 # SUP 3.99 Upper HB2 GLU- 29 - HG3 GLU- 29 2.40 9 0.31 0.66 + + ++ + *+ ++ # peak 2178 # SUP 4.47 Upper QB LYS+ 106 - HB VAL 108 3.31 20 0.82 0.96 +*++++++++++++++++++ # peak 2228 # SUP 1.32 Upper HB3 LEU 40 - QG1 VAL 41 2.81 9 0.51 0.76 + + + ++ * ++ + # peak 2314 # SUP 3.79 QG2 VAL 18 - HG2 LYS+ 65 # SUP 0.24 QG2 VAL 18 - HB2 LYS+ 74 # SUP 0.02 Upper HA SER 82 - QB ALA 84 3.48 20 0.98 1.13 +++++++++++++++++++* # peak 2407 # SUP 0.02 HB3 LEU 80 - HA SER 82 # SUP 0.02 HA GLU- 25 - HB2 LEU 31 # SUP 0.02 HA GLU- 25 - HB3 LEU 80 # SUP 0.02 HA GLU- 25 - HB3 LEU 73 # SUP 0.02 HA GLU- 25 - QB ALA 84 # SUP 0.02 Upper HA PHE 55 - QG2 ILE 56 3.25 6 0.43 1.02 + ++ +* + # peak 2494 # SUP 3.89 QG2 ILE 56 - HA ALA 110 # SUP 0.75 Upper HB3 ASP- 44 - QD PHE 45 3.73 16 0.73 0.91 + ++++++*++++ ++ ++ # peak 2599 # SUP 4.46 Upper HD2 PRO 52 - HN ARG+ 54 3.57 17 0.77 1.13 +++++ ++++++*+ ++ ++ # peak 2644 # SUP 1.80 HD2 PRO 52 - HN PHE 55 # SUP 0.23 Upper QD1 ILE 56 - HN ALA 57 3.71 18 0.72 1.00 ++++++ ++++++*+++ ++ # peak 2694 # SUP 4.64 Upper QD1 ILE 56 - HN LYS+ 112 3.61 8 0.59 0.86 + + ++ + +*+ # peak 2696 # SUP 1.50 Upper HB3 PHE 59 - HB3 ASP- 62 3.82 7 0.57 0.96 ++ +*+ + + # peak 2719 # SUP 0.75 HB3 PHE 59 - QE LYS+ 112 # SUP 0.12 HB3 PHE 59 - HB VAL 107 # SUP 0.20 Upper HB2 PHE 72 - QD2 LEU 73 3.58 6 0.54 0.77 + + + +* + # peak 2878 # SUP 5.59 Upper HB3 LYS+ 74 - HN VAL 75 3.60 12 0.58 0.90 +++ ++++ + +++ * # peak 2899 # SUP 4.41 Upper HB3 TRP 87 - HE3 TRP 87 3.18 20 0.88 0.90 +++++*++++++++++++++ # peak 2951 # SUP 3.19 Upper HA SER 37 - HA LYS+ 38 3.52 6 0.58 1.04 + * ++ + + # peak 3097 # SUP 5.53 HA LEU 40 - HA GLU- 100 # SUP 0.02 HA LYS+ 38 - HA LEU 40 # SUP 0.46 Upper QG2 VAL 107 - QB GLU- 114 2.88 10 0.47 0.77 +++ ++ ++* + + # peak 3180 # SUP 1.74 Upper QD1 LEU 63 - QG1 VAL 107 2.80 6 0.55 0.88 + + + *++ # peak 3181 # SUP 0.67 QG1 VAL 107 - QD2 LEU 115 # SUP 2.30 QD2 LEU 63 - QG1 VAL 107 # SUP 0.24 Upper HA LYS+ 106 - QG2 VAL 108 3.92 7 0.54 0.80 ++ + + + + * # peak 3202 # SUP 1.42 Upper HA ILE 119 - QB ALA 120 3.76 13 0.74 1.08 +++++ ++ ++* ++ + # peak 3304 # SUP 4.96 HA ILE 119 - HD2 LYS+ 121 # SUP 2.50 Upper QD1 ILE 119 - HN HIS 122 3.43 9 0.56 0.97 *+ ++ ++ ++ + # peak 3326 # SUP 1.57 HN PHE 59 - QD1 ILE 119 # SUP 0.02 Upper HA TRP 27 - HE3 TRP 27 4.13 20 1.03 1.05 +++++++++++++++++++* # peak 51 # SUP 4.25 Upper HA VAL 24 - HD1 TRP 27 4.24 14 0.66 0.89 ++ + + ++++ +++*++ # peak 63 # SUP 5.21 Upper QD1 ILE 56 - QD PHE 60 3.98 9 0.53 0.82 + + + ++ +*+ + # peak 138 # SUP 1.06 QD PHE 60 - QD2 LEU 73 # SUP 1.30 Upper HB2 PRO 58 - QD PHE 59 4.45 18 0.83 1.06 ++++++*+++++++ ++ ++ # peak 153 # SUP 2.94 QD PHE 59 - HB2 GLN 116 # SUP 2.03 Angle PSI ALA 20 113.00 151.00 15 6.19 12.36 + + +*+++++ ++++++ Angle PSI TRP 27 306.00 326.00 7 3.20 8.98 * + ++ + ++ Angle PHI GLN 32 283.00 303.00 9 4.67 7.91 +++*+ + ++ + Angle PSI LEU 40 95.00 135.00 6 3.48 7.84 + + ++ * + Angle PSI ASP- 44 93.00 133.00 8 4.95 9.29 ++++ * ++ + Angle PSI TRP 49 352.00 24.00 12 5.74 13.52 +++++ + +++ +* + Angle PSI CYS 53 306.00 326.00 13 7.01 11.82 + ++ +++ ++++++ * Angle PHI ARG+ 54 281.00 301.00 7 4.21 10.96 ++ * + + ++ Angle PHI PHE 59 285.00 305.00 12 6.44 12.62 ++ + ++++++ + * + Angle PSI PHE 59 308.00 328.00 9 3.94 11.98 *+ ++ ++ + + + Angle PHI ASP- 62 286.00 306.00 7 3.67 12.97 ++ ++ *+ + Angle PSI SER 82 310.00 330.00 13 5.28 7.79 + + +++++ *++++ + Angle PHI ALA 91 215.00 281.00 12 8.93 16.09 + ++*++ ++++ + + Angle PSI ALA 91 131.00 161.00 20 32.09 36.44 ++++++++++++++++*+++ Angle PHI MET 92 230.00 272.00 20 28.28 37.96 ++++++++++++++++*+++ Angle PSI MET 92 101.00 153.00 8 9.75 26.38 +++ +*+ + + Angle PSI PRO 93 115.00 149.00 11 4.22 9.89 + ++*+ ++++ + + Angle PSI LYS+ 102 133.00 157.00 6 3.97 7.39 +++ * + + Angle PHI LYS+ 106 209.00 251.00 11 5.13 9.48 + + + + +++++ * + Angle PHI VAL 107 225.00 245.00 20 8.47 12.55 +++++*++++++++++++++ Angle PSI VAL 107 109.00 145.00 20 14.35 18.38 +++++++*++++++++++++ Angle PHI VAL 108 247.00 289.00 7 3.04 8.45 + + ++ + * + Angle PHI LYS+ 112 286.00 306.00 6 4.23 11.06 ++ + + + * Angle PHI ASP- 113 285.00 305.00 6 3.77 13.47 ++ * + + + Angle PSI ALA 120 308.00 328.00 12 4.90 9.64 +++ + ++ + + +*++ 29 violated distance constraints. 25 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.15 +/- 0.26 A (0.86..1.70 A) Average heavy atom RMSD to mean : 1.53 +/- 0.25 A (1.24..1.99 A)