Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 35.61 6 55.0 1.71 8 14.8 0.24 26 365.5 26.25 2 36.28 8 53.8 1.73 9 16.3 0.30 27 402.7 24.57 3 38.12 8 56.6 1.67 12 17.4 0.39 21 357.8 22.43 4 38.14 9 54.3 1.73 11 15.5 0.31 18 333.3 31.67 5 39.32 7 60.1 1.83 8 18.6 0.30 23 351.9 21.90 6 39.75 11 58.7 1.66 10 17.1 0.51 21 348.9 24.38 7 40.07 8 59.8 1.69 13 20.0 0.36 26 383.4 24.53 8 40.30 9 59.2 1.71 8 16.6 0.32 22 354.7 26.56 9 41.96 6 64.1 1.77 16 21.6 0.34 24 391.0 19.22 10 43.12 11 65.6 1.26 13 19.7 0.31 30 470.9 27.89 11 43.15 11 66.7 1.72 16 22.3 0.37 28 407.3 19.43 12 43.88 8 66.3 1.64 15 22.8 0.44 24 324.4 27.73 13 44.91 9 64.3 1.68 11 17.9 0.36 28 405.1 33.80 14 45.28 10 63.9 1.87 12 19.1 0.29 29 435.8 38.84 15 45.29 9 67.0 1.54 19 23.9 0.47 28 437.0 25.31 16 46.69 8 69.4 1.75 22 24.1 0.58 27 391.8 19.47 17 47.00 10 69.1 1.75 22 23.8 0.51 21 340.4 28.70 18 47.07 8 67.3 1.69 15 25.1 0.50 29 391.5 18.94 19 47.45 11 73.0 1.75 16 22.9 0.38 26 376.4 25.14 20 47.79 11 67.1 1.86 11 20.2 0.34 29 388.9 20.15 Ave 42.56 9 63.1 1.70 13 20.0 0.38 25 382.9 25.35 +/- 3.80 2 5.4 0.13 4 3.1 0.09 3 36.6 5.08 Min 35.61 6 53.8 1.26 8 14.8 0.24 18 324.4 18.94 Max 47.79 11 73.0 1.87 22 25.1 0.58 30 470.9 38.84 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 3.93 20 1.04 1.19 ++++++++++++++*+++++ # peak 298 # SUP 0.34 HN HIS 22 - HA LEU 71 # SUP 0.02 Upper HA TRP 27 - HE1 TRP 27 4.93 10 0.84 1.48 ++++ +++++ * # peak 1138 # SUP 2.70 Upper HB2 ASN 28 - HN GLN 30 3.26 20 1.23 1.31 *+++++++++++++++++++ # peak 2439 # SUP 4.49 HN GLU- 14 - HB2 ASN 28 # SUP 0.02 Upper HN SER 37 - HB2 LYS+ 38 3.81 14 0.92 1.00 ++++ +++ ++ +* +++ # peak 2529 # SUP 5.50 Upper HB VAL 41 - HB VAL 42 3.33 7 0.79 1.17 + ++++ * + # peak 2583 # SUP 4.14 HB VAL 42 - HB2 LEU 71 # SUP 1.01 Upper QB ALA 120 - HN LEU 123 2.84 15 1.00 1.25 +*++++ ++++++++ + # peak 2751 # SUP 1.16 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 3.67 6 0.76 1.13 +*+ ++ + # peak 3097 # SUP 5.55 HA LYS+ 38 - HA LEU 40 # SUP 0.56 HA LEU 40 - 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 GLU- 15 - HA GLU- 100 # SUP 0.02 HA VAL 42 - HA GLU- 100 # SUP 0.02 HA SER 13 - HA GLU- 100 # SUP 0.02 HA GLN 17 - HA GLU- 100 # SUP 0.02 Upper QG1 VAL 107 - HB VAL 108 3.36 15 1.20 1.86 ++ +++++ ++++ +++ * # peak 3185 # SUP 4.31 QG1 VAL 107 - HB ILE 119 # SUP 0.57 HG2 PRO 58 - QG1 VAL 107 # SUP 0.38 HB2 PRO 93 - QG1 VAL 107 # SUP 0.02 Upper HA THR 118 - HB ILE 119 3.89 20 1.68 1.87 +++++++++++++*++++++ # peak 3288 # SUP 0.02 HB2 GLN 30 - HA THR 118 # SUP 0.02 HB VAL 108 - HA THR 118 # SUP 0.02 HB2 PRO 93 - HA THR 118 # SUP 0.02 HG3 GLN 30 - HA THR 118 # SUP 0.02 HG2 PRO 58 - HA THR 118 # SUP 0.02 HB2 ARG+ 54 - 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 3.91 20 1.39 1.63 ++*+++++++++++++++++ # peak 3289 # SUP 0.02 HB2 ASP- 44 - HA THR 118 # SUP 0.02 HB3 PHE 72 - HA THR 118 # SUP 0.02 QG GLU- 15 - HA THR 118 # SUP 0.02 QG GLU- 14 - HA THR 118 # SUP 0.02 QG GLN 90 - HA THR 118 # SUP 0.02 QB MET 11 - HA THR 118 # SUP 0.02 HB2 GLU- 29 - HA THR 118 # SUP 0.02 Angle PSI ALA 20 109.00 143.00 8 5.17 10.17 + ++* + + + + Angle PSI CYS 21 107.00 163.00 20 18.22 20.27 +++*++++++++++++++++ Angle PSI ASN 28 310.00 330.00 13 5.75 11.17 +++*+ ++ + +++ + + Angle PHI GLU- 29 284.00 304.00 10 4.29 10.84 * ++ + ++++ + + Angle PSI GLU- 29 312.00 332.00 7 4.49 8.12 + ++ + *+ + Angle PHI ASN 35 285.00 305.00 20 8.03 10.28 +++++++++++++++++*++ Angle PHI SER 37 246.00 280.00 12 5.34 7.33 + ++ +*++++ +++ Angle PSI LYS+ 38 25.00 51.00 14 5.69 10.28 ++++ ++* ++ +++ ++ Angle PSI THR 39 117.00 143.00 12 6.23 16.69 + + +*++++++ ++ Angle PHI LEU 40 256.00 292.00 12 6.64 17.94 + ++ +*++++++ + Angle PSI ASP- 44 102.00 128.00 6 3.69 11.59 + ++ ++ * Angle PSI PRO 58 317.00 327.00 8 4.96 18.71 + + +++* ++ Angle PHI PHE 59 280.00 300.00 13 6.70 20.15 + + + + ++ +++++ +* Angle PSI VAL 70 114.00 134.00 18 8.18 13.26 *++++++ +++++++++++ Angle PHI LEU 71 230.00 270.00 12 5.48 11.74 * + + ++ ++++ +++ Angle PSI SER 82 316.00 336.00 11 4.99 7.06 +* +++ +++ + ++ Angle PSI VAL 83 303.00 323.00 8 4.09 9.13 + ++ + + + * + Angle PSI ASP- 86 324.00 344.00 12 6.07 10.28 ++ +++ +++ +*++ Angle PHI TRP 87 253.00 289.00 10 5.28 10.02 ++ ++ +++ +*+ Angle PHI ALA 91 230.00 276.00 12 6.81 14.07 +++ +*+ + + + + ++ Angle PSI ALA 91 120.00 154.00 19 24.06 38.84 +++++++++++++*+++++ Angle PHI MET 92 226.00 270.00 19 21.29 33.43 +++++++++++++*+++++ Angle PSI MET 92 103.00 165.00 9 7.32 24.46 ++ + + +* + + + Angle PSI PRO 93 128.00 154.00 8 4.49 13.50 ++ + +* + + + Angle PSI LYS+ 99 118.00 144.00 7 4.06 9.92 + +* + ++ + Angle PSI ASP- 105 136.00 156.00 9 4.27 11.10 * ++ + ++ + + + Angle PHI VAL 107 216.00 244.00 17 7.06 14.21 +++++++++++++ *++ + Angle PSI VAL 107 121.00 145.00 20 16.08 19.92 ++++++++++++++++++*+ Angle PHI VAL 108 242.00 276.00 16 7.83 12.73 +++ +++ +++++*++ + + Angle PHI ASP- 113 288.00 308.00 8 4.08 14.65 + +++ * +++ Angle PSI THR 118 310.00 330.00 9 4.60 8.55 + ++ + *+ +++ Angle PHI LYS+ 121 282.00 302.00 6 3.03 8.84 ++ * + ++ 10 violated distance constraints. 32 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.78 +/- 0.66 A (1.00..3.75 A) Average heavy atom RMSD to mean : 2.17 +/- 0.64 A (1.47..4.17 A)