Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 13.65 49 15.5 1.15 7 10.5 0.37 17 319.9 23.09 2 13.92 44 13.8 1.15 4 9.3 0.33 26 357.9 24.56 3 14.08 48 14.2 1.15 5 12.2 0.29 16 346.9 24.13 4 14.19 51 16.2 1.15 6 12.3 0.34 22 337.5 21.24 5 15.27 42 13.9 1.15 6 11.2 0.43 21 369.8 23.31 6 15.83 58 18.2 1.15 7 14.3 0.38 20 320.9 25.73 7 16.07 56 17.8 1.15 7 11.9 0.26 27 381.2 23.25 8 16.51 51 17.3 1.15 6 15.6 0.32 24 354.7 22.01 9 16.57 54 18.1 1.20 6 11.9 0.40 18 313.3 24.04 10 16.67 48 16.7 1.16 5 12.6 0.28 22 347.3 26.45 11 16.76 52 17.0 1.15 6 11.4 0.36 19 338.2 26.89 12 17.11 50 16.7 1.17 13 14.4 0.44 20 330.0 23.24 13 17.54 60 19.1 1.15 6 14.9 0.45 22 339.7 25.27 14 17.57 65 20.1 1.15 6 15.5 0.54 25 348.5 23.41 15 17.57 61 20.1 1.16 18 17.7 0.48 19 299.5 23.17 16 17.97 57 18.6 1.16 16 14.5 0.40 22 374.8 24.79 17 18.32 53 15.8 1.15 10 16.2 0.51 28 408.4 29.74 18 18.83 54 18.4 1.39 13 15.5 0.44 22 346.9 25.20 19 20.01 60 19.5 1.55 7 12.2 0.28 29 423.1 28.11 20 20.54 62 20.7 1.16 12 18.9 0.48 23 378.9 24.66 Ave 16.75 54 17.4 1.19 8 13.6 0.39 22 351.9 24.61 +/- 1.87 6 2.0 0.10 4 2.4 0.08 3 30.0 1.99 Min 13.65 42 13.8 1.15 4 9.3 0.26 16 299.5 21.24 Max 20.54 65 20.7 1.55 18 18.9 0.54 29 423.1 29.74 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA LEU 43 - QD1 LEU 74 4.75 9 0.13 0.59 + + + + + *+ ++ # peak 119 # SUP 1.83 Upper HA PRO 112 - HB2 LYS+ 113 4.36 13 0.14 0.34 + +++ + + ++++++* # peak 143 # SUP 1.00 Upper HZ PHE 21 - QD1 LEU 43 4.64 15 0.23 0.59 + ++ +*++++ +++ +++ # peak 169 # SUP 0.75 Upper QD1 LEU 43 - HB2 LEU 67 4.15 8 0.14 0.74 ++ +++ *+ + # peak 214 # SUP 4.39 Upper QD1 LEU 43 - HG13 ILE 68 3.90 8 0.12 0.44 + + * ++++ + # peak 260 # SUP 1.37 Upper QD1 LEU 43 - HG LEU 67 4.30 15 0.26 0.74 ++++++ ++*+++ ++ + # peak 266 # SUP 1.78 Upper HA ALA 91 - QG1 VAL 94 4.04 19 0.26 0.37 ++++++++++++++ +++*+ # peak 295 # SUP 1.03 Upper QG2 ILE 101 - HA LYS+ 110 3.94 8 0.08 0.31 + ++ ++ + * + # peak 425 # SUP 3.52 Upper QD PHE 21 - QG2 ILE 29 4.69 9 0.14 0.57 + + + ++ + ++* # peak 829 # SUP 1.55 Upper HB3 ASP- 28 - QG2 ILE 29 4.67 9 0.15 0.98 + + * +++++ + # peak 865 # SUP 3.35 Upper HA PRO 52 - HA ARG+ 53 4.45 14 0.14 0.29 ++ ++++ +++ +* +++ # peak 932 # SUP 1.00 Upper HA LEU 43 - HB ILE 68 4.94 6 0.09 0.68 + ++ ++ * # peak 941 # SUP 1.50 Upper HA SER 85 - HB3 PRO 86 3.84 20 1.15 1.17 +++++++++++*++++++++ # peak 991 # SUP 4.28 Upper HA GLU- 107 - HA LYS+ 108 4.43 6 0.07 0.42 ++ + ++ * # peak 1012 # SUP 2.60 Upper HA SER 85 - HA PRO 86 3.50 20 0.85 0.86 ++++*+++++++++++++++ # peak 1014 # SUP 1.94 Upper QD1 ILE 19 - QE PHE 34 4.28 10 0.12 0.41 ++* ++ +++ + + # peak 1108 # SUP 4.07 Upper QD1 ILE 48 - HN THR 61 4.80 6 0.09 0.50 + ++* + + # peak 1129 # SUP 2.36 Upper QD1 ILE 48 - HD2 PRO 86 4.10 19 0.26 0.68 +++++++* +++++++++++ # peak 1145 # SUP 0.83 Upper QD1 ILE 101 - HA GLN 102 4.32 12 0.24 1.00 ++ + ++ ++ *+ + ++ # peak 1262 # SUP 3.68 Upper HB2 LEU 17 - HB3 GLU- 18 3.79 7 0.10 0.64 * + + ++ + + # peak 1396 # SUP 4.21 Upper QD1 ILE 19 - HE2 LYS+ 20 4.92 11 0.12 0.39 ++* + +++ ++ + + # peak 1670 # SUP 1.92 Upper HB2 LYS+ 20 - HG13 ILE 100 4.22 11 0.14 0.37 + + ++ *++ ++++ # peak 1846 # SUP 2.93 Upper QD1 ILE 19 - HB2 LYS+ 20 4.48 17 0.38 0.70 +++ ++++++*+ +++ +++ # peak 1849 # SUP 3.33 Upper HG13 ILE 68 - HB3 MET 97 4.97 6 0.11 0.42 ++ + ++ * # peak 1921 # SUP 0.75 Upper HG LEU 43 - HB2 LYS+ 44 4.62 17 0.36 0.78 +++ + ++*++++++++++ # peak 2020 # SUP 0.66 Upper HB3 GLU- 18 - HN ALA 33 4.98 8 0.11 0.61 + + ++ + + + * # peak 2138 # SUP 0.75 Upper HA ILE 101 - HB3 GLN 102 4.04 20 0.23 0.48 ++++*+++++++++++++++ # peak 2157 # SUP 1.31 Upper HB VAL 47 - QG2 ILE 48 4.92 13 0.16 0.39 +++++++ + + *+++ # peak 2170 # SUP 4.05 Upper HB2 TRP 51 - HD2 PRO 52 4.11 9 0.13 0.53 + + +++ + ++ * # peak 2274 # SUP 2.74 Upper HG13 ILE 19 - HA ILE 68 5.07 6 0.09 0.39 + * + ++ + # peak 2485 # SUP 2.23 Upper HG12 ILE 19 - HB3 MET 97 4.09 15 0.24 0.47 ++ +++++ ++++ ++*+ # peak 2495 # SUP 1.60 Upper HG LEU 17 - HA PRO 104 4.85 11 0.10 0.25 + ++*+ ++ ++ + + # peak 2617 # SUP 1.49 Upper HA LEU 43 - QD2 LEU 74 4.58 13 0.31 1.39 +++++++ +++ ++ * # peak 2672 # SUP 2.35 Upper HA1 GLY 30 - HG3 PRO 31 4.44 10 0.24 0.67 + +++ + + *+ + + # peak 2696 # SUP 2.14 Upper QD2 LEU 23 - HN ILE 29 4.80 8 0.10 0.26 ++ ++ * +++ # peak 2865 # SUP 1.27 Upper QG1 VAL 99 - QD1 ILE 101 3.91 12 0.17 0.45 + +++ ++ ++*+ ++ # peak 3024 # SUP 0.96 Upper HB2 LEU 67 - HB ILE 68 5.24 18 0.35 0.84 ++++++++++*++++++ + # peak 3333 # SUP 4.19 Upper QG2 VAL 99 - HG12 ILE 100 4.43 16 0.19 0.58 ++++ +++*+ ++++++ + # peak 3472 # SUP 1.47 Upper QD1 LEU 67 - HA VAL 73 5.37 12 0.20 0.58 *+ + ++ +++ + ++ + # peak 3487 # SUP 1.11 Upper HN SER 49 - HB2 GLU- 50 5.26 8 0.09 0.28 + + ++* + + + # peak 3556 # SUP 1.76 Upper HG2 GLU- 18 - HA LYS+ 32 5.50 8 0.09 0.29 +*++++ + + # peak 3653 # SUP 2.30 Upper HB3 ASP- 28 - QD1 ILE 29 5.50 6 0.07 0.47 + + + +* + # peak 3799 # SUP 3.74 Upper QG2 ILE 48 - HB2 SER 49 3.86 7 0.11 0.75 +* ++ +++ # peak 3806 # SUP 3.53 Upper HB THR 61 - QG2 VAL 62 4.96 9 0.09 0.39 + + +++ + + * + # peak 3876 # SUP 3.90 Upper QD1 ILE 19 - QD PHE 34 5.50 14 0.20 0.62 +++++++ ++ ++* + + # peak 291 # SUP 3.42 Upper HN GLN 102 - HA LYS+ 110 5.06 13 0.19 0.57 + +++ + ++ ++*++ + # peak 45 # SUP 2.06 Upper HN ARG+ 22 - QG2 VAL 99 4.97 6 0.07 0.25 ++ + + *+ # peak 135 # SUP 2.18 Upper HN TRP 51 - HD2 PRO 52 3.97 18 0.29 0.91 ++++++ ++++*+++++++ # peak 170 # SUP 2.73 Upper HN GLU- 18 - QD1 ILE 19 5.50 7 0.10 0.46 + +*++ + + # peak 206 # SUP 3.54 Upper HB3 LEU 90 - HN LYS+ 113 4.86 11 0.09 0.16 +++ ++ *+ ++ + + # peak 392 # SUP 2.66 Upper HB3 ARG+ 53 - HN LYS+ 55 4.13 13 0.25 0.57 ++++ + ++ +++ +*+ # peak 413 # SUP 1.72 Upper HG13 ILE 19 - HN ILE 68 5.02 19 0.37 0.59 ++++++*++++++++++ ++ # peak 458 # SUP 2.09 Upper HG13 ILE 68 - HN SER 69 4.83 7 0.09 0.36 +* + + ++ + # peak 668 # SUP 2.75 Upper HN GLU- 45 - QG2 VAL 62 4.37 13 0.18 0.57 + + ++++++*++ ++ # peak 750 # SUP 0.75 Upper HG LEU 43 - HN GLU- 45 4.87 19 0.39 0.64 ++++++++++ +*+++++++ # peak 752 # SUP 1.05 Upper HA2 GLY 26 - HN ASP- 28 3.82 12 0.17 0.48 ++++ +* ++ ++ ++ # peak 824 # SUP 1.85 Upper HN SER 41 - HA ALA 42 4.81 20 0.21 0.31 +++++*++++++++++++++ # peak 934 # SUP 1.31 Upper HB2 PRO 59 - HN THR 61 4.53 12 0.14 0.35 ++++ + + *++ + ++ # peak 1037 # SUP 2.19 Upper HN THR 61 - HG3 GLU- 64 5.40 12 0.14 0.36 +++++ + +++* + + # peak 1042 # SUP 0.72 Upper HE1 TRP 51 - HG3 LYS+ 55 5.47 12 0.20 0.65 + +++* + +++ +++ # peak 1118 # SUP 1.21 Upper HN LYS+ 20 - HA2 GLY 30 4.93 13 0.30 0.71 * ++++ + + +++++ + # peak 1163 # SUP 1.20 Upper HN VAL 62 - HN GLU- 64 5.50 8 0.06 0.16 +++ ++* + + # peak 1178 # SUP 2.85 Angle PHI ASP- 28 210.00 256.00 8 4.57 9.60 ++++ ++ + * Angle PSI ASP- 28 127.00 157.00 6 3.17 7.69 + + * + + + Angle PSI PRO 31 128.00 150.00 20 15.72 22.29 ++++++++++++++++++*+ Angle PHI LYS+ 32 205.00 253.00 19 13.52 22.55 +++ ++++++++++++++*+ Angle PSI LYS+ 32 137.00 157.00 11 6.02 15.15 +++ +*++++ + + Angle PHI ALA 33 246.00 278.00 12 7.26 16.90 *++ +++ ++ ++ + + Angle PSI THR 46 307.00 333.00 6 4.14 16.21 + +++ * + Angle PHI VAL 47 286.00 306.00 7 4.17 13.85 ++ +++ * + Angle PSI VAL 47 304.00 324.00 9 3.78 11.75 *+ + ++ + + ++ Angle PHI ILE 48 291.00 311.00 6 3.03 9.93 *+ + + + + Angle PSI ARG+ 53 314.00 334.00 13 6.35 13.23 + ++++ ++ +*++++ Angle PSI LYS+ 66 118.00 152.00 9 4.80 10.75 + ++++ ++ + * Angle PHI LEU 67 223.00 259.00 9 5.40 20.51 ++ ++ + ++ *+ Angle PSI LEU 67 135.00 155.00 11 6.58 19.49 +++++ + ++ ++* Angle PHI ILE 68 227.00 253.00 15 8.43 21.03 +++*+ ++++++++ ++ Angle PSI ILE 68 110.00 146.00 6 2.75 8.41 + ++++ * Angle PSI GLY 92 349.00 11.00 20 18.82 25.20 +++++++++++++++++*++ Angle PHI ALA 93 251.00 297.00 20 16.19 19.43 +++++++++++++++++*++ Angle PSI ALA 93 109.00 151.00 20 22.33 25.27 ++++++++++++*+++++++ Angle PHI VAL 94 245.00 279.00 20 19.92 23.36 ++++++++++*+++++++++ Angle PSI THR 95 113.00 139.00 20 21.05 29.74 ++++++++++++++++*+++ Angle PHI THR 96 246.00 294.00 18 18.72 27.22 ++++++++++++++ +*+ + Angle PSI THR 96 116.00 146.00 6 4.65 17.98 + + ++ *+ Angle PSI MET 97 120.00 166.00 17 8.35 19.26 +++++++++++ +++++ * Angle PHI HIS+ 98 248.00 288.00 18 8.62 14.87 +++++++ +*+++++++++ Angle PSI ILE 101 107.00 131.00 14 6.05 12.21 ++*+ ++ ++++++ + + Angle PHI GLN 102 231.00 287.00 17 6.80 13.61 ++*+++++++++++ ++ + 62 violated distance constraints. 27 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 2.76 +/- 0.54 A (2.16..3.82 A) Average heavy atom RMSD to mean : 3.34 +/- 0.55 A (2.76..4.37 A)