Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 48.60 7 73.8 1.88 14 22.6 0.73 25 408.2 30.26 2 49.37 8 70.2 1.72 14 23.0 0.63 33 467.3 27.60 3 49.66 13 62.3 1.75 13 20.2 0.76 20 382.8 32.86 4 50.49 9 64.3 1.85 15 25.4 0.58 22 445.7 38.13 5 51.90 8 68.2 1.74 24 28.4 0.69 32 470.4 26.42 6 52.51 9 71.9 1.80 23 26.1 0.73 32 447.5 27.59 7 53.59 10 74.8 1.81 15 22.2 0.32 33 503.5 30.16 8 54.24 12 78.9 1.58 17 23.6 0.70 25 439.4 23.42 9 54.32 11 73.7 1.63 20 24.3 0.70 30 465.9 32.41 10 54.51 12 67.9 1.73 14 21.8 0.73 24 423.8 32.63 11 55.84 11 72.6 1.91 17 25.3 0.72 31 461.8 30.25 12 56.20 10 70.5 1.84 13 21.3 0.68 25 443.2 35.48 13 56.55 10 75.8 1.91 21 25.4 0.69 27 451.9 30.87 14 56.98 7 74.1 1.74 28 30.6 0.58 37 489.1 31.96 15 57.74 11 71.4 1.90 18 27.0 0.72 23 409.6 34.55 16 61.00 14 81.9 1.70 37 29.6 0.49 38 528.3 27.19 17 61.50 14 82.1 1.69 26 28.5 0.73 25 435.2 29.51 18 62.91 12 80.7 1.62 26 28.2 0.67 34 467.0 42.40 19 64.06 11 83.2 1.76 24 30.0 0.70 29 448.2 32.28 20 64.07 9 76.9 1.71 36 33.3 0.73 34 523.8 35.24 Ave 55.80 10 73.7 1.76 21 25.9 0.66 29 455.6 31.56 +/- 4.74 2 5.6 0.09 7 3.5 0.10 5 35.9 4.22 Min 48.60 7 62.3 1.58 13 20.2 0.32 20 382.8 23.42 Max 64.07 14 83.2 1.91 37 33.3 0.76 38 528.3 42.40 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.90 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA ALA 20 - HN HIS 22 3.88 9 0.88 1.06 + +++ ++ * ++ # peak 298 # SUP 1.09 Upper HA ALA 20 - HN THR 23 3.92 18 1.43 1.90 ++++++ ++++++ *+++++ # peak 328 # SUP 2.28 Upper HA TRP 27 - HE1 TRP 27 4.87 9 0.80 1.44 + ++ ++ + + + * # peak 1138 # SUP 2.70 HE1 TRP 27 - HA ALA 91 # SUP 0.02 Upper HB3 MET 92 - HB3 PRO 93 3.44 8 0.77 1.53 ++ + * + +++ # peak 2257 # SUP 1.81 HB3 PRO 93 - HD2 LYS+ 111 # SUP 0.02 HB2 LEU 73 - HB3 PRO 93 # SUP 0.02 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 HB3 PRO 93 - QD LYS+ 106 # SUP 0.02 HB ILE 89 - HB3 PRO 93 # SUP 0.02 Upper HB2 ASN 28 - HN GLN 30 3.25 20 1.26 1.43 ++++++++++++*+++++++ # peak 2439 # SUP 4.51 HN GLU- 14 - HB2 ASN 28 # SUP 0.35 Upper HN SER 37 - HB2 LYS+ 38 3.80 11 0.90 0.98 +++++ ++ + *+ + # peak 2529 # SUP 5.51 Upper QB ALA 120 - HN LEU 123 2.83 19 1.02 1.19 + ++*+++++++++++++++ # peak 2751 # SUP 1.20 QB ALA 120 - HN ALA 124 # SUP 0.23 HE21 GLN 17 - QB ALA 120 # SUP 0.02 Upper HA SER 37 - HA LYS+ 38 3.65 10 0.86 1.24 + + + ++ + + ++* # peak 3097 # SUP 5.52 HA LYS+ 38 - HA LEU 40 # SUP 0.57 HA LEU 40 - HA GLU- 100 # SUP 0.02 HA GLU- 15 - HA GLU- 100 # SUP 0.02 HA SER 37 - HA GLU- 100 # SUP 0.02 HA PRO 58 - HA GLU- 100 # SUP 0.02 HA SER 13 - HA GLU- 100 # SUP 0.02 HA GLN 17 - HA GLU- 100 # SUP 0.02 HA VAL 42 - HA GLU- 100 # SUP 0.02 Upper QG1 VAL 107 - HB VAL 108 3.35 15 1.14 1.84 ++++++ ++*+++ +++ # peak 3185 # SUP 4.31 QG1 VAL 107 - HB ILE 119 # SUP 0.55 HG2 PRO 58 - QG1 VAL 107 # SUP 0.21 HB2 PRO 93 - QG1 VAL 107 # SUP 0.02 Upper HA THR 118 - HB ILE 119 3.88 18 1.56 1.91 +++++++ ++++*++++ ++ # peak 3288 # SUP 0.02 HB VAL 108 - HA THR 118 # SUP 0.02 HB2 ARG+ 54 - HA THR 118 # SUP 0.02 HG2 PRO 58 - HA THR 118 # SUP 0.02 HB2 PRO 93 - HA THR 118 # SUP 0.02 HB2 GLN 30 - HA THR 118 # SUP 0.02 HG3 GLN 30 - HA THR 118 # SUP 0.02 HB3 GLU- 100 - HA THR 118 # SUP 0.02 HB3 PRO 68 - HA THR 118 # SUP 0.02 Upper HA THR 118 - HG12 ILE 119 3.89 20 1.54 1.91 ++++++++++*+++++++++ # peak 3289 # SUP 6.26 Upper QD1 ILE 119 - HN HIS 122 3.55 7 0.70 1.55 + + * + + + + # peak 3326 # SUP 1.63 HN PHE 59 - QD1 ILE 119 # SUP 0.10 Angle PSI ALA 20 109.00 143.00 16 9.63 27.19 ++ +++++ ++ ++ *++++ Angle PHI CYS 21 229.00 291.00 6 2.43 10.66 + + + + +* Angle PSI CYS 21 107.00 163.00 20 26.53 34.13 +++*++++++++++++++++ Angle PHI GLU- 25 288.00 308.00 12 6.10 14.32 ++ ++ ++ + ++ * ++ Angle PSI ASN 28 310.00 330.00 10 5.01 10.88 ++++++++ + * Angle PHI GLU- 29 284.00 304.00 7 3.02 6.83 + +* + ++ + Angle PHI LYS+ 33 286.00 306.00 8 3.95 7.54 + + ++*+ ++ Angle PHI ASN 35 285.00 305.00 19 8.28 11.13 ++++*++++++++++++ ++ Angle PHI SER 37 246.00 280.00 9 5.10 8.91 +++ + + +*++ Angle PSI LYS+ 38 25.00 51.00 14 5.45 9.36 + +++++ + +++* +++ Angle PSI THR 39 117.00 143.00 13 5.89 12.26 +++ + ++++* +++ + Angle PHI LEU 40 256.00 292.00 9 5.28 10.34 + + +++ + *++ Angle PSI LEU 40 105.00 139.00 8 4.19 7.90 ++ + * + + ++ Angle PSI ASP- 44 102.00 128.00 14 5.39 11.86 ++ + +++ + +++ +*++ Angle PSI CYS 53 308.00 328.00 7 4.11 11.73 + + + + ++ * Angle PSI ARG+ 54 310.00 330.00 7 2.83 8.92 + ++ ++ + * Angle PSI PRO 58 317.00 327.00 15 6.57 15.14 ++++ ++*++++ +++ + Angle PHI PHE 59 280.00 300.00 6 3.96 11.64 ++ +++ * Angle PSI VAL 70 114.00 134.00 10 6.02 12.82 + + ++* + + + + + Angle PHI LEU 71 230.00 270.00 8 4.12 10.23 + * ++ + + + + Angle PSI SER 82 316.00 336.00 6 4.94 8.91 + * + ++ + Angle PSI VAL 83 303.00 323.00 7 3.97 8.81 *+ + + + ++ Angle PSI SER 85 309.00 329.00 6 4.22 8.68 ++ + + +* Angle PSI ASP- 86 324.00 344.00 16 7.78 13.14 ++ +*+++++ +++++++ Angle PHI TRP 87 253.00 289.00 15 6.16 8.99 ++ +++++++ +++++* Angle PHI ALA 91 230.00 276.00 9 5.52 14.73 +* +++ + +++ Angle PSI ALA 91 120.00 154.00 20 28.07 42.40 +++++++++++++++++*++ Angle PHI MET 92 226.00 270.00 20 29.30 38.13 +++*++++++++++++++++ Angle PSI MET 92 103.00 165.00 11 10.13 23.47 ++++ +++ ++ *+ Angle PSI PRO 93 128.00 154.00 11 5.25 13.23 + + + *++++ + ++ Angle PSI THR 94 127.00 161.00 7 4.15 9.60 + *+ + +++ Angle PSI ASP- 105 136.00 156.00 6 4.24 14.95 + + + * + + Angle PHI VAL 107 216.00 244.00 18 8.65 16.57 +++ +++ *+++++++++++ Angle PSI VAL 107 121.00 145.00 20 14.77 20.55 ++++++++*+++++++++++ Angle PHI VAL 108 242.00 276.00 11 7.47 17.56 +++ +*+ ++ +++ Angle PSI LYS+ 111 112.00 174.00 10 5.09 11.83 +++ ++*+ + ++ Angle PHI ILE 119 291.00 311.00 6 3.71 14.69 ++ + *+ + 12 violated distance constraints. 37 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 1.80 +/- 0.78 A (1.12..3.78 A) Average heavy atom RMSD to mean : 2.23 +/- 0.73 A (1.58..4.13 A)