Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 33.72 9 44.4 1.38 19 20.2 0.41 20 235.5 21.38 2 34.22 8 44.7 1.45 16 18.7 0.66 17 248.1 31.58 3 34.65 7 47.8 1.80 24 22.4 0.43 14 173.4 13.25 4 34.83 11 45.2 1.47 19 19.8 0.46 15 228.8 34.01 5 34.87 8 50.2 1.45 24 22.6 0.40 13 151.3 11.50 6 35.78 8 49.5 1.28 26 23.5 0.40 18 261.1 21.59 7 36.49 8 48.0 1.33 29 26.8 0.48 18 218.5 16.82 8 36.50 8 46.9 1.76 17 19.7 0.53 19 231.5 23.56 9 36.74 10 50.9 1.21 24 21.9 0.48 17 198.6 13.81 10 36.82 9 49.6 1.52 26 24.1 0.42 15 187.9 12.21 11 37.05 5 47.3 1.32 32 27.5 0.62 17 242.0 19.26 12 37.56 11 51.6 1.46 20 21.1 0.43 15 197.2 14.17 13 37.81 8 50.5 1.39 26 22.0 0.53 16 216.4 18.26 14 38.81 7 50.2 1.40 32 27.1 0.45 14 158.9 12.24 15 39.15 8 48.5 1.46 30 25.6 0.50 22 259.7 13.94 16 39.50 9 50.5 1.33 32 27.2 0.47 21 228.2 20.36 17 39.67 4 52.4 1.21 26 26.4 0.40 20 280.0 27.35 18 39.70 6 52.6 1.77 24 28.0 0.68 12 171.3 12.88 19 39.94 11 51.1 1.94 20 23.2 0.49 14 172.2 14.39 20 40.00 10 50.6 1.49 29 25.8 0.65 16 183.9 20.27 Ave 37.19 8 49.1 1.47 25 23.7 0.49 17 212.2 18.64 +/- 2.02 2 2.4 0.19 5 2.9 0.09 3 36.1 6.36 Min 33.72 4 44.4 1.21 16 18.7 0.40 12 151.3 11.50 Max 40.00 11 52.6 1.94 32 28.0 0.68 22 280.0 34.01 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 4.71 15 0.99 1.34 ++++ + +* +++++ +++ # peak 495 # SUP 5.71 Upper HN HIS 75 - HA LYS+ 77 4.77 18 1.07 1.40 +++ ++++++++ *++++++ # peak 531 # SUP 3.99 HA ILE 61 - HN HIS 75 # SUP 0.02 HN HIS 75 - HB3 SER 83 # SUP 0.02 HA1 GLY 49 - HN HIS 75 # SUP 0.02 Upper HA LEU 79 - HB2 LYS+ 80 3.98 11 0.93 1.52 + ++ ++ * ++ ++ + # peak 635 # SUP 5.96 HD2 PRO 43 - HB3 LYS+ 73 # SUP 0.02 HB2 LYS+ 80 - HB3 SER 88 # SUP 0.02 Upper HA PHE 70 - QE PHE 70 3.57 20 1.11 1.46 +++++++++++*++++++++ # peak 1512 # SUP 5.89 Upper HA PHE 70 - HZ PHE 70 5.13 20 1.21 1.32 ++++++++++*+++++++++ # peak 1516 # SUP 5.26 Upper HB2 ARG+ 58 - HG2 LYS+ 76 4.07 9 0.62 1.25 ++ + + + ++*+ # peak 1520 # SUP 0.75 HB2 ARG+ 58 - HG12 ILE 61 # SUP 0.59 Upper HG LEU 66 - QD PHE 70 4.05 6 0.52 1.09 + + *+ ++ # peak 1902 # SUP 4.80 HG LEU 66 - HN HIS 69 # SUP 5.49 HG LEU 66 - HN LYS+ 80 # SUP 0.45 Upper HB2 HIS 75 - HB3 LYS+ 77 3.68 7 0.59 1.28 ++ *++ + + # peak 2027 # SUP 3.20 HB3 HIS 75 - HB3 LYS+ 77 # SUP 3.42 HG3 ARG+ 71 - HB3 HIS 75 # SUP 1.88 HG3 ARG+ 71 - HB2 HIS 75 # SUP 1.55 HB3 LYS+ 67 - HB3 HIS 75 # SUP 0.29 HB2 HIS 75 - HB2 ARG+ 78 # SUP 0.55 HB3 HIS 75 - HB2 ARG+ 78 # SUP 0.54 HB3 LYS+ 67 - HB2 HIS 75 # SUP 0.02 Upper HA ASP- 42 - HD2 PRO 43 2.82 15 0.93 1.09 ++*++ +++++++++ + # peak 2067 # SUP 6.15 HA ASP- 36 - HD2 PRO 43 # SUP 2.82 Angle PSI PRO 46 122.00 150.00 6 4.64 20.27 + + + ++ * Angle PSI HIS 51 112.00 150.00 10 5.06 13.35 + + ++ ++ *++ + Angle PHI ARG+ 52 206.00 254.00 6 3.38 11.82 + + + *++ Angle PHI CYS 53 265.00 307.00 6 2.84 9.73 + + +*+ + Angle PHI LEU 54 289.00 309.00 10 4.68 10.12 + + + ++ *+ +++ Angle PHI ARG+ 58 210.00 254.00 7 4.13 10.24 +* + + + ++ Angle PSI ARG+ 58 142.00 170.00 8 5.09 19.52 *+ + ++ ++ + Angle PHI PHE 60 220.00 256.00 7 3.80 10.67 ++ + + ++* Angle PHI LEU 66 285.00 305.00 6 2.95 11.16 + ++ *+ + Angle PSI THR 68 309.00 329.00 15 6.99 13.84 +++++++++ ++*+ + + Angle PHI HIS 69 285.00 305.00 7 4.33 11.31 + ++ *++ + Angle PSI HIS 69 311.00 331.00 11 5.66 11.80 * + +++++ + + + + Angle PHI PHE 70 266.00 302.00 14 6.62 12.41 +++ ++++ ++++*++ Angle PSI PHE 70 329.00 5.00 7 4.08 13.25 * + + ++ + + Angle PHI ASP- 74 285.00 305.00 6 5.39 31.58 +* + + ++ Angle PHI HIS 75 286.00 306.00 19 12.33 30.68 +*+++++++++++ ++++++ Angle PSI HIS 75 304.00 324.00 14 6.36 12.32 + + +++ ++++++++ * Angle PSI LYS+ 76 310.00 330.00 19 13.02 34.01 +++*+++++++++ ++++++ Angle PHI LYS+ 77 285.00 305.00 13 7.92 18.97 +++* +++ + ++ +++ Angle PSI LYS+ 77 308.00 328.00 6 3.08 10.27 ++ + + +* Angle PHI LEU 79 285.00 305.00 6 2.95 9.21 + +++ * + Angle PSI LEU 79 310.00 330.00 16 10.28 20.36 ++ +++++++++++ *+ + Angle PHI LYS+ 80 286.00 306.00 8 4.63 15.60 + +++ *++ + Angle PSI LEU 82 319.00 341.00 6 3.45 14.37 ++ + + +* Angle PHI GLU- 90 283.00 303.00 8 4.47 17.43 ++* + + +++ Angle PSI GLU- 90 311.00 331.00 7 4.05 27.35 + + ++ ++* 9 violated distance constraints. 26 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.33 +/- 0.69 A (2.33..5.35 A) Average heavy atom RMSD to mean : 3.86 +/- 0.70 A (2.96..6.03 A)