Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 28.31 5 53.7 1.18 8 15.3 0.34 22 300.9 18.20 2 28.47 5 48.2 1.40 7 14.5 0.35 16 289.4 18.34 3 31.23 6 57.8 1.21 4 15.4 0.29 17 269.7 18.37 4 31.79 7 53.6 1.40 11 18.0 0.39 22 322.4 18.56 5 32.47 7 55.2 1.23 14 20.4 0.33 18 320.5 18.92 6 33.18 5 54.7 1.33 12 20.4 0.28 21 348.0 16.96 7 33.37 8 56.3 1.19 11 18.1 0.51 24 361.0 17.96 8 35.05 7 55.7 1.38 12 20.0 0.60 25 321.0 17.57 9 35.22 6 57.7 1.47 12 19.9 0.38 14 249.8 12.79 10 35.98 7 59.8 1.39 15 21.7 0.31 25 353.3 19.48 11 37.88 8 62.8 1.38 10 18.6 0.41 19 316.8 18.05 12 40.78 7 66.3 1.40 23 24.9 0.52 30 364.7 18.06 13 46.62 7 67.1 1.60 13 24.7 0.83 28 392.4 22.89 14 46.69 9 67.7 1.53 26 25.1 0.67 24 368.3 20.57 15 48.50 10 69.5 1.38 28 29.0 0.62 28 383.8 18.99 16 50.12 9 74.5 1.48 15 21.6 0.34 36 469.8 32.44 17 50.24 8 72.1 1.29 26 30.5 0.58 26 455.0 30.42 18 51.53 9 66.8 1.80 33 31.0 0.51 36 526.0 33.10 19 51.95 8 74.7 1.66 29 28.4 0.64 28 393.9 16.17 20 52.38 12 73.6 1.80 18 25.3 0.50 34 411.4 19.56 Ave 40.09 8 62.4 1.43 16 22.1 0.47 25 360.9 20.37 +/- 8.45 2 7.9 0.18 8 4.9 0.15 6 66.9 5.23 Min 28.31 5 48.2 1.18 4 14.5 0.28 14 249.8 12.79 Max 52.38 12 74.7 1.80 33 31.0 0.83 36 526.0 33.10 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 20 1.07 1.29 ++++++++++++*+++++++ # peak 298 # SUP 0.34 HN HIS 22 - HA LEU 71 # SUP 0.02 HN HIS 22 - HA LYS+ 102 # SUP 0.02 Upper HB2 ASN 28 - HN GLN 30 3.25 20 1.22 1.34 +++++++*++++++++++++ # peak 2439 # SUP 4.57 Upper HB2 LYS+ 38 - HN THR 39 3.40 6 0.81 1.05 + +* + ++ # peak 2530 # SUP 5.94 HN GLU- 36 - HB2 LYS+ 38 # SUP 1.32 Upper QB ALA 120 - HN LEU 123 2.84 17 1.06 1.23 + ++ +++++++++++++* # peak 2751 # SUP 1.08 QB ALA 120 - HN ALA 124 # SUP 0.23 Upper HA SER 37 - HA LYS+ 38 3.66 8 0.73 1.23 + + +++ + +* # peak 3097 # SUP 5.54 HA LYS+ 38 - HA LEU 40 # SUP 0.57 HA LEU 40 - 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 GLN 17 - 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 VAL 42 - HA GLU- 100 # SUP 0.02 Upper QG1 VAL 107 - HB VAL 108 3.36 12 0.98 1.80 + +++ ++ + + ++ * + # peak 3185 # SUP 4.31 QG1 VAL 107 - HB ILE 119 # SUP 0.54 HG2 PRO 58 - QG1 VAL 107 # SUP 0.22 HB2 PRO 93 - QG1 VAL 107 # SUP 0.02 Upper HA THR 118 - HG12 ILE 119 3.90 19 1.26 1.53 ++ ++++++++++*++++++ # peak 3289 # SUP 6.42 Upper QD1 ILE 119 - HN HIS 122 3.56 7 0.71 1.38 + + + ++ * + # peak 3326 # SUP 1.60 HN PHE 59 - QD1 ILE 119 # SUP 0.02 Upper QD PHE 59 - HN LEU 115 3.85 6 0.50 1.15 + + + +* + # peak 681 # SUP 2.94 QD PHE 59 - HN PHE 97 # SUP 0.02 QD1 ILE 56 - HN LYS+ 112 # SUP 1.72 HN LYS+ 112 - HG3 LYS+ 121 # SUP 0.02 HN LYS+ 112 - QD2 LEU 123 # SUP 0.02 QD2 LEU 73 - HN LYS+ 112 # SUP 0.02 Angle PSI ALA 20 109.00 143.00 17 7.59 11.09 ++++++++++ + ++++ +* Angle PSI CYS 21 107.00 163.00 20 17.55 19.56 +++++++++++++++++++* Angle PSI ASN 28 310.00 330.00 10 3.86 8.18 + + + * + ++ +++ Angle PHI GLU- 29 284.00 304.00 17 7.13 10.92 ++++++++ +*++++++ + Angle PSI GLU- 29 312.00 332.00 18 6.97 9.09 ++*++ ++++++++++++ + Angle PHI ASN 35 285.00 305.00 15 5.69 8.46 +++ ++* ++++++ +++ Angle PSI GLU- 36 317.00 337.00 10 5.06 7.70 ++ + +*++ + ++ Angle PSI LYS+ 38 25.00 51.00 10 4.48 7.88 + + +*+ ++ +++ Angle PSI THR 39 117.00 143.00 14 6.30 12.70 + +++++++++ * ++ + Angle PHI LEU 40 256.00 292.00 12 6.14 13.12 + ++++ ++++ * ++ Angle PSI ASP- 44 102.00 128.00 14 6.14 10.36 ++++++++ +++ + * + Angle PSI PHE 45 119.00 145.00 6 3.10 11.78 ++ * + ++ Angle PSI CYS 53 308.00 328.00 8 4.36 11.52 ++ + + * + ++ Angle PHI ARG+ 54 282.00 302.00 7 3.29 11.36 + ++ + * + + Angle PSI PRO 58 317.00 327.00 7 5.07 17.08 * ++ + ++ + Angle PHI PHE 59 280.00 300.00 6 4.10 13.37 + ++ *++ Angle PSI SER 82 316.00 336.00 6 4.76 9.22 + ++ + * + Angle PSI VAL 83 303.00 323.00 7 4.71 11.05 + + +++* + Angle PSI ASP- 86 324.00 344.00 8 5.10 30.87 +++ + + *++ Angle PHI TRP 87 253.00 289.00 6 4.04 19.26 + + + *++ Angle PSI PRO 93 128.00 154.00 12 5.59 13.17 + + *+ +++++ + ++ Angle PHI THR 94 210.00 250.00 9 4.44 11.15 + + ++ *++ + + Angle PSI THR 94 127.00 161.00 6 3.75 14.95 ++* + + + Angle PSI ASP- 105 136.00 156.00 7 4.32 12.34 + + + + * + + Angle PHI VAL 107 216.00 244.00 16 7.50 11.21 ++++++++++ ++++* + Angle PSI VAL 107 121.00 145.00 20 15.17 20.57 +++++++++++++*++++++ Angle PHI VAL 108 242.00 276.00 16 8.06 16.31 ++ + +*+ ++++++++++ 9 violated distance constraints. 27 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 2.11 +/- 1.21 A (1.00..5.00 A) Average heavy atom RMSD to mean : 2.59 +/- 1.15 A (1.64..5.41 A)