Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 29.35 7 39.8 1.64 15 18.9 0.45 12 153.7 11.11 2 33.97 9 46.5 1.33 19 20.4 0.54 16 213.8 14.96 3 34.76 10 43.8 1.57 16 19.6 0.36 19 227.9 14.55 4 34.84 6 42.9 1.40 29 25.5 0.51 17 247.8 25.77 5 34.97 5 45.2 2.00 22 21.2 0.35 14 172.0 16.31 6 35.10 7 41.6 1.43 26 21.2 0.51 16 235.2 32.53 7 35.25 7 49.0 1.18 29 26.0 0.63 14 219.8 18.06 8 35.68 8 42.2 1.73 20 21.5 0.56 25 288.9 21.95 9 35.68 7 44.1 1.24 27 22.9 0.44 20 300.0 33.22 10 35.97 7 43.2 1.60 29 22.4 0.56 19 243.0 16.50 11 35.97 10 44.2 1.53 27 23.6 0.47 16 191.1 12.50 12 36.43 9 45.4 1.44 22 21.6 0.34 26 274.5 15.02 13 36.67 10 44.8 1.64 17 19.2 0.60 21 286.8 32.16 14 36.75 9 47.8 1.39 26 24.1 0.46 25 234.3 13.08 15 36.90 7 41.9 1.70 23 24.5 0.55 28 305.5 24.31 16 37.57 9 45.9 1.50 30 23.7 0.50 19 245.0 34.56 17 37.85 9 45.4 1.41 19 21.8 0.65 24 289.6 28.89 18 37.99 9 46.4 1.39 36 25.8 0.51 22 254.3 19.79 19 38.47 8 43.4 1.82 24 20.8 0.63 17 245.2 31.69 20 38.56 11 43.0 1.60 35 25.2 0.46 18 220.4 19.01 Ave 35.94 8 44.3 1.53 25 22.5 0.50 19 242.4 21.80 +/- 1.98 2 2.2 0.19 6 2.2 0.09 4 40.3 7.72 Min 29.35 5 39.8 1.18 15 18.9 0.34 12 153.7 11.11 Max 38.56 11 49.0 2.00 36 26.0 0.65 28 305.5 34.56 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 HN HIS 69 - HZ PHE 70 4.81 16 1.04 1.30 +++ +++++ *+++++ ++ # peak 495 # SUP 5.71 Upper HN HIS 75 - HA LYS+ 77 4.87 19 1.12 1.36 *++++++++++ ++++++++ # peak 531 # SUP 3.88 HA1 GLY 49 - HN HIS 75 # SUP 0.02 HA ILE 61 - HN HIS 75 # SUP 0.02 HN HIS 75 - HB3 SER 83 # SUP 0.02 Upper HA PRO 43 - HG2 GLU- 93 3.70 6 0.70 1.64 + + + +* + # peak 568 # SUP 1.20 HA GLU- 40 - HG2 GLU- 93 # SUP 0.09 HG2 GLU- 93 - HA ALA 95 # SUP 0.80 HG2 GLU- 93 - HA ALA 96 # SUP 1.39 HA ALA 39 - HG2 GLU- 93 # SUP 0.75 Upper HA LEU 79 - HB2 LYS+ 80 4.06 20 1.37 1.53 +++++++++*++++++++++ # peak 635 # SUP 6.01 HD2 PRO 43 - HB3 LYS+ 73 # SUP 0.02 HA PRO 37 - HB3 LYS+ 73 # SUP 0.02 HD3 PRO 37 - HB3 LYS+ 73 # SUP 0.02 HA THR 64 - HB3 LYS+ 73 # SUP 0.02 Upper HD3 LYS+ 80 - HA LEU 82 4.16 12 1.06 2.00 +++ * + +++ ++ + + # peak 727 # SUP 1.87 HA GLU- 40 - HD3 LYS+ 80 # SUP 1.55 Upper HA PHE 70 - QE PHE 70 3.64 16 0.95 1.05 ++ *+++++ + ++++++ + # peak 1512 # SUP 5.98 Upper HA PHE 70 - HZ PHE 70 5.23 20 1.06 1.17 +++*++++++++++++++++ # peak 1516 # SUP 5.32 Upper HD3 LYS+ 80 - HA LEU 82 3.52 8 0.75 1.73 + *++ + ++ + # peak 1682 # SUP 1.87 HG LEU 54 - HA LEU 82 # SUP 1.50 HA LEU 82 - HB3 GLU- 85 # SUP 0.36 HA LEU 82 - HG3 ARG+ 94 # SUP 0.02 Upper HZ PHE 70 - HN SER 72 5.46 8 0.81 1.82 + ++++ + *+ # peak 177 # SUP 3.43 HZ PHE 70 - HN LEU 79 # SUP 0.33 HZ PHE 70 - HN LEU 82 # SUP 0.08 HN ALA 39 - HZ PHE 70 # SUP 0.02 HZ PHE 70 - HN SER 83 # SUP 0.02 Angle PSI CYS 53 118.00 150.00 16 7.38 12.58 + +++++++ ++ +*++++ Angle PHI TYR 59 206.00 254.00 9 4.67 10.43 + +*++ + + ++ Angle PHI THR 64 280.00 300.00 10 5.37 19.27 + * ++++ + + + + Angle PHI THR 68 284.00 304.00 6 3.45 9.37 *+ + ++ + Angle PSI THR 68 309.00 329.00 11 6.56 13.81 ++ + +++ ++ + +* Angle PHI HIS 69 285.00 305.00 13 6.65 14.11 + ++ + + + +++++*+ Angle PSI HIS 69 311.00 331.00 14 6.45 12.43 + +++ +++++++ *++ Angle PHI PHE 70 266.00 302.00 15 7.54 13.87 ++ +++ +*+ ++++++ + Angle PSI PHE 70 329.00 5.00 11 7.26 18.39 + + ++ + ++++ *+ Angle PSI ASP- 74 308.00 328.00 11 6.45 13.52 + ++ + ++++ ++* Angle PHI HIS 75 286.00 306.00 13 6.66 11.85 ++ ++*++++ +++ + Angle PSI HIS 75 304.00 324.00 9 5.80 12.20 + +++++ ++ * Angle PSI LYS+ 76 310.00 330.00 16 8.92 15.02 + ++++++++*++++ + + Angle PHI LYS+ 77 285.00 305.00 8 4.29 14.31 + + * ++++ + Angle PSI LYS+ 77 308.00 328.00 8 3.57 12.79 ++ * ++ + + + Angle PSI LEU 79 310.00 330.00 18 11.71 22.65 +++++++*++++++++++ Angle PHI LYS+ 80 286.00 306.00 10 6.92 19.79 + + + ++ + +*++ Angle PSI LYS+ 80 311.00 331.00 12 8.65 34.56 + +++ + ++ ++ *+ + Angle PHI GLN 81 282.00 302.00 18 17.85 33.22 ++++ + +*+++++++++++ Angle PSI GLN 81 312.00 338.00 7 3.97 7.58 ++ * + +++ Angle PHI LEU 82 271.00 301.00 8 5.02 16.61 + + + +* + + + Angle PSI GLN 89 305.00 355.00 8 4.28 16.31 + + *+ + + + + Angle PHI GLU- 90 283.00 303.00 8 4.86 14.20 * + + ++++ + Angle PSI GLU- 90 311.00 331.00 13 6.50 12.61 + +++++ ++ ++*++ Angle PHI GLU- 91 273.00 305.00 8 4.21 12.53 + +++ + * + + Angle PHI GLU- 93 284.00 304.00 6 4.00 20.35 + + +*++ Angle PHI ARG+ 94 287.00 307.00 9 5.03 24.31 ++ + + + + +* + Angle PHI ALA 95 276.00 304.00 13 6.60 11.31 ++ +*+++ ++++++ 9 violated distance constraints. 28 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 2.05 +/- 0.89 A (1.05..4.39 A) Average heavy atom RMSD to mean : 2.65 +/- 0.89 A (1.65..4.77 A)