Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 44.07 8 62.5 1.68 15 21.6 0.68 29 424.0 24.41 2 44.84 8 60.4 1.66 17 22.9 0.65 19 377.1 26.15 3 44.97 10 63.7 1.81 19 22.6 0.79 32 422.4 25.48 4 45.37 8 63.9 1.66 10 22.7 0.69 29 420.2 27.73 5 46.18 8 65.3 1.62 16 23.0 0.69 24 406.4 32.66 6 48.08 8 69.0 1.75 15 22.9 0.71 25 415.9 40.19 7 48.88 8 64.9 1.71 17 23.6 0.73 30 469.8 24.35 8 49.73 9 69.8 1.67 13 24.0 0.72 31 411.8 22.80 9 49.89 8 68.8 1.73 22 23.9 0.60 30 423.5 30.30 10 53.46 11 74.4 1.68 18 24.9 0.43 33 469.4 26.53 11 55.85 9 72.1 1.77 25 28.6 0.73 31 449.1 22.54 12 56.75 9 70.9 1.69 16 24.4 0.72 32 526.6 34.21 13 59.87 9 73.4 1.81 35 32.9 0.73 32 469.2 27.73 14 63.07 14 82.3 1.78 25 30.3 0.64 41 565.4 29.23 15 63.08 14 83.8 1.67 17 29.4 0.68 34 475.2 19.61 16 64.97 14 83.3 1.82 26 33.3 0.74 34 542.8 24.17 17 65.88 14 85.3 1.69 21 30.0 0.69 33 544.2 36.11 18 66.33 16 79.2 1.75 29 31.5 0.75 41 556.3 31.19 19 67.21 14 81.8 1.78 34 30.8 0.77 33 472.5 29.59 20 67.66 10 72.9 1.80 29 31.2 0.68 32 544.0 41.56 Ave 55.31 10 72.4 1.73 21 26.7 0.69 31 469.3 28.83 +/- 8.50 3 7.7 0.06 7 3.9 0.07 5 56.8 5.68 Min 44.07 8 60.4 1.62 10 21.6 0.43 19 377.1 19.61 Max 67.66 16 85.3 1.82 35 33.3 0.79 41 565.4 41.56 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 3.90 13 0.93 1.09 + ++ ++ + +++*++ + # peak 298 # SUP 1.09 Upper HA ALA 20 - HN THR 23 3.94 19 1.39 1.77 +++++++++ ++*+++++++ # peak 328 # SUP 2.24 Upper HB2 ASN 28 - HN GLN 30 3.26 20 1.21 1.35 +*++++++++++++++++++ # peak 2439 # SUP 4.49 HN GLU- 14 - HB2 ASN 28 # SUP 0.34 Upper HN SER 37 - HB2 LYS+ 38 3.81 14 0.92 1.02 ++++ + + +*+ ++++ + # peak 2529 # SUP 5.55 Upper QB ALA 120 - HN LEU 123 2.84 18 0.97 1.14 +++++++ ++++++ +++*+ # peak 2751 # SUP 1.18 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 3.66 11 0.88 1.24 ++ ++ + + +*+ ++ # peak 3097 # SUP 5.53 HA LYS+ 38 - HA LEU 40 # SUP 0.55 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 SER 13 - 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 GLN 17 - HA GLU- 100 # SUP 0.02 Upper QG1 VAL 107 - HB VAL 108 3.36 17 1.23 1.80 +++ + +++++++++ +++* # peak 3185 # SUP 4.31 QG1 VAL 107 - HB ILE 119 # SUP 0.95 HG2 PRO 58 - QG1 VAL 107 # SUP 0.34 HB2 PRO 93 - QG1 VAL 107 # SUP 0.02 Upper HA THR 118 - HB ILE 119 3.89 20 1.69 1.82 +++++++++++++++*++++ # peak 3288 # SUP 5.79 HB VAL 108 - HA THR 118 # SUP 0.56 Upper HA THR 118 - HG12 ILE 119 3.90 20 1.56 1.81 ++++++++++++*+++++++ # peak 3289 # SUP 0.02 HB3 PHE 72 - HA THR 118 # SUP 0.02 QG GLU- 14 - HA THR 118 # SUP 0.02 HB2 ASP- 44 - HA THR 118 # SUP 0.02 QG GLU- 15 - 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 20 12.04 23.70 +++++++++*++++++++++ Angle PSI CYS 21 107.00 163.00 20 23.69 32.66 ++++*+++++++++++++++ Angle PHI GLU- 25 288.00 308.00 12 5.25 10.32 + ++ ++* + + ++ ++ Angle PSI ASN 28 310.00 330.00 16 7.33 11.06 + +++ ++++*+ ++++++ Angle PHI ASN 35 285.00 305.00 19 8.33 10.25 ++++ +++++++++*+++++ Angle PSI GLU- 36 317.00 337.00 8 4.52 7.00 +* ++++ + + Angle PHI SER 37 246.00 280.00 6 4.98 8.58 + + + + + * Angle PSI LYS+ 38 25.00 51.00 8 4.34 8.47 + +* +++ + + Angle PSI THR 39 117.00 143.00 10 5.72 13.46 + + + ++ +*++ + Angle PHI LEU 40 256.00 292.00 10 4.93 13.37 + + ++++ +++ * Angle PSI ASP- 44 102.00 128.00 9 6.05 21.77 + ++ ++ * + ++ Angle PSI PHE 45 119.00 145.00 6 3.70 16.73 ++ *++ + Angle PSI CYS 53 308.00 328.00 6 3.74 12.00 + ++ * ++ Angle PSI PRO 58 317.00 327.00 7 4.77 22.72 + +++ + + * Angle PHI PHE 59 280.00 300.00 11 7.16 26.73 ++ + + ++ ++ ++ * Angle PHI VAL 70 230.00 274.00 6 3.90 31.53 ++ *++ + Angle PSI VAL 70 114.00 134.00 18 9.11 14.97 +++++++ +++*+++++++ Angle PHI LEU 71 230.00 270.00 12 6.48 20.62 + +++++ +*+ + ++ Angle PHI PHE 72 237.00 271.00 6 3.90 29.36 + + *+ + + Angle PSI LYS+ 81 311.00 331.00 6 2.76 10.18 + + + ++* Angle PSI SER 82 316.00 336.00 10 4.93 10.60 ++ + ++ * + ++ + Angle PSI VAL 83 303.00 323.00 8 4.04 10.34 + +* + ++ + + Angle PHI SER 85 285.00 305.00 11 4.71 12.22 ++* ++ + + ++++ Angle PSI ASP- 86 324.00 344.00 19 10.09 16.10 ++++++++++++++ ++*++ Angle PHI TRP 87 253.00 289.00 18 7.67 11.61 +++++ ++++++++ ++*++ Angle PHI ALA 91 230.00 276.00 6 3.12 11.22 + + * + + + Angle PSI ALA 91 120.00 154.00 20 25.38 39.76 +++++*++++++++++++++ Angle PHI MET 92 226.00 270.00 19 25.56 41.56 ++++++++++++++ ++++* Angle PSI MET 92 103.00 165.00 16 11.89 20.84 +++ ++++ + +++++*++ Angle PSI PRO 93 128.00 154.00 7 3.80 9.82 + ++ + + * + Angle PHI VAL 107 216.00 244.00 19 8.10 11.60 ++++++++++++ +++*+++ Angle PSI VAL 107 121.00 145.00 20 15.34 19.61 ++++++++++++++*+++++ Angle PHI VAL 108 242.00 276.00 15 6.18 15.65 +++ + ++++++++* ++ Angle PSI LYS+ 111 112.00 174.00 9 4.99 12.74 + + + + +*+++ Angle PSI LEU 115 307.00 327.00 6 3.11 6.58 + + * + ++ Angle PSI THR 118 310.00 330.00 14 5.99 12.78 +++* +++ + ++ + ++ + Angle PHI LYS+ 121 282.00 302.00 6 4.04 6.27 + * + + + + 9 violated distance constraints. 37 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 2.29 +/- 1.25 A (1.30..6.48 A) Average heavy atom RMSD to mean : 2.71 +/- 1.24 A (1.73..6.89 A)