Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 33.12 7 52.1 1.49 6 17.7 0.71 26 366.3 25.10 2 35.83 7 60.1 1.50 11 20.3 0.64 21 305.1 25.27 3 36.42 6 56.1 1.51 9 19.1 0.73 21 309.3 24.30 4 38.47 5 59.8 1.83 13 22.5 0.71 21 359.9 28.84 5 38.93 8 60.4 1.68 5 19.6 0.72 28 365.8 21.79 6 39.37 9 62.1 1.47 12 19.9 0.73 18 340.1 27.60 7 39.39 9 63.0 1.58 8 19.8 0.70 24 345.9 25.09 8 39.62 8 63.6 1.37 16 22.7 0.60 15 325.3 30.07 9 40.38 6 63.1 1.40 9 21.2 0.71 19 333.0 27.71 10 40.51 6 63.5 1.46 12 23.5 0.70 31 400.9 24.66 11 40.80 9 64.9 1.57 16 23.3 0.73 21 347.3 24.95 12 43.81 6 69.7 1.49 15 26.7 0.61 30 366.7 24.82 13 44.48 7 69.5 1.51 18 21.5 0.69 31 391.8 26.07 14 44.94 9 70.0 1.68 14 22.8 0.73 26 359.3 21.87 15 46.89 9 65.4 1.51 11 24.6 0.67 27 453.0 27.57 16 48.48 8 69.3 1.39 15 23.4 0.64 30 462.2 31.38 17 49.77 11 70.3 1.49 26 29.3 0.67 28 402.4 23.24 18 50.33 8 68.9 1.77 17 22.3 0.66 26 442.0 30.05 19 50.66 11 74.6 1.63 18 25.0 0.70 33 418.6 21.92 20 50.80 8 76.7 1.88 16 24.8 0.61 32 389.4 20.30 Ave 42.65 8 65.2 1.56 13 22.5 0.68 25 374.2 25.63 +/- 5.26 2 5.9 0.14 5 2.7 0.04 5 44.1 2.97 Min 33.12 5 52.1 1.37 5 17.7 0.60 15 305.1 20.30 Max 50.80 11 76.7 1.88 26 29.3 0.73 33 462.2 31.38 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 12 0.93 1.20 + + + + +++ ++ + +* # peak 298 # SUP 1.09 HN HIS 22 - HA LYS+ 102 # SUP 0.02 Upper HA ALA 20 - HN THR 23 3.94 20 1.52 1.88 +++++++++++++++++++* # peak 328 # SUP 2.21 Upper HB2 ASN 28 - HN GLN 30 3.23 20 1.22 1.35 +++++++++++++++++++* # peak 2439 # SUP 4.60 HN GLU- 14 - HB2 ASN 28 # SUP 0.02 Upper HN SER 37 - HB2 LYS+ 38 3.78 12 0.90 0.98 ++ +*+++ + ++ ++ # peak 2529 # SUP 5.23 Upper QB ALA 120 - HN LEU 123 2.82 18 1.02 1.22 +++ +++++++++*+++++ # peak 2751 # SUP 1.10 QB ALA 120 - HN ALA 124 # SUP 0.23 Upper QG1 VAL 107 - HB VAL 108 3.34 15 1.12 1.83 +++*+++++++ ++++ # peak 3185 # SUP 4.31 QG1 VAL 107 - HB ILE 119 # SUP 0.59 HG2 PRO 58 - QG1 VAL 107 # SUP 0.20 HB2 PRO 93 - QG1 VAL 107 # SUP 0.02 Upper HA THR 118 - HG12 ILE 119 3.88 20 1.19 1.51 ++*+++++++++++++++++ # peak 3289 # SUP 6.36 Angle PSI ALA 20 109.00 143.00 20 11.07 14.16 +*++++++++++++++++++ Angle PSI CYS 21 107.00 163.00 20 25.02 30.07 +++++++*++++++++++++ Angle PSI ASN 28 310.00 330.00 15 6.63 11.11 + + +++ * +++ ++++++ Angle PHI GLU- 29 284.00 304.00 7 4.24 7.41 + + +++ * + Angle PSI GLU- 29 312.00 332.00 16 6.00 9.57 ++++ *++ +++++++ ++ Angle PHI LYS+ 33 286.00 306.00 6 3.47 7.15 ++ + * + + Angle PHI ASN 35 285.00 305.00 20 7.96 11.03 +++++++++++++*++++++ Angle PSI GLU- 36 317.00 337.00 10 5.08 7.50 + ++ + +++ + +* Angle PHI SER 37 246.00 280.00 7 4.71 7.00 + ++ ++ + * Angle PSI LYS+ 38 25.00 51.00 13 5.19 8.90 +++++ + +++ *+ ++ Angle PSI THR 39 117.00 143.00 18 7.36 10.35 +++++++ ++++++ ++++* Angle PHI LEU 40 256.00 292.00 15 6.49 10.39 * + ++++++++++ + ++ Angle PSI ASP- 44 102.00 128.00 16 6.17 10.47 + +++ +++ +++ +++++* Angle PSI CYS 53 308.00 328.00 6 4.15 8.84 ++ + * + + Angle PHI ARG+ 54 282.00 302.00 9 3.99 7.69 + + ++ + + +*+ Angle PSI VAL 70 114.00 134.00 14 7.27 18.04 +++++ ++ +++* +++ Angle PHI LEU 71 230.00 270.00 10 7.20 27.57 ++ + ++ +*+ + + Angle PSI LEU 71 116.00 136.00 8 7.01 31.38 ++ + + +* ++ Angle PHI LEU 73 225.00 253.00 7 3.97 14.41 + ++ +*+ + Angle PSI SER 82 316.00 336.00 12 5.38 10.03 + ++++++ ++ ++ * Angle PSI ASP- 86 324.00 344.00 8 4.76 18.53 + + + + ++ +* Angle PHI TRP 87 253.00 289.00 7 4.49 12.74 + + + ++ +* Angle PSI PRO 93 128.00 154.00 6 3.07 12.93 + + * ++ + Angle PSI THR 94 127.00 161.00 10 4.28 13.86 ++ + *++++ + + Angle PHI PHE 95 232.00 254.00 7 3.23 11.81 ++ + * + + + Angle PSI PHE 97 118.00 138.00 6 3.79 8.74 + + * + + + Angle PSI ASP- 105 136.00 156.00 8 4.14 9.07 ++ * + ++ ++ Angle PHI VAL 107 216.00 244.00 17 7.61 11.84 +++ ++++++++++++*+ Angle PSI VAL 107 121.00 145.00 20 15.97 20.30 +++++++++++++++++++* Angle PHI VAL 108 242.00 276.00 16 7.49 13.64 + ++ +++++ ++ +++++* Angle PSI LYS+ 111 112.00 174.00 9 5.00 19.38 +++ + ++ * ++ Angle PHI ASP- 113 288.00 308.00 11 6.39 18.76 + ++++++ + ++ * 7 violated distance constraints. 32 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 1.15 +/- 0.28 A (0.80..1.71 A) Average heavy atom RMSD to mean : 1.65 +/- 0.32 A (1.23..2.23 A)