Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 35.27 8 46.1 1.36 29 24.6 0.50 16 190.1 17.78 2 35.55 7 44.6 1.50 34 25.0 0.48 19 232.3 16.14 3 36.59 6 50.5 1.54 34 26.9 0.54 11 158.0 14.56 4 36.78 7 45.9 1.51 34 26.6 0.49 16 179.3 14.16 5 37.91 9 45.7 1.31 36 28.9 0.64 14 184.2 14.25 6 38.25 10 48.2 1.54 28 22.1 0.53 20 201.6 13.38 7 38.32 10 46.0 1.56 24 22.2 0.58 20 239.4 18.20 8 38.39 10 45.6 1.41 27 24.1 0.56 19 248.4 29.22 9 38.62 5 47.2 1.64 35 27.5 0.55 16 220.3 23.50 10 38.62 5 46.6 1.58 41 27.0 0.52 22 255.6 16.14 11 38.77 8 47.6 1.60 18 23.0 0.46 20 231.6 14.25 12 39.65 9 48.6 1.93 23 21.9 0.54 15 188.2 17.79 13 39.84 11 47.6 1.66 31 25.7 0.52 22 239.6 17.07 14 40.19 8 46.8 1.53 31 24.8 0.53 21 235.3 22.42 15 41.05 9 51.9 1.64 39 26.3 0.41 15 220.6 22.39 16 41.81 8 53.3 1.79 25 26.0 0.45 18 189.9 13.48 17 42.21 12 47.2 1.44 38 29.2 0.56 17 223.1 16.06 18 42.21 8 48.7 1.26 38 27.3 0.64 20 321.3 24.97 19 42.33 11 54.5 1.26 24 25.8 0.40 21 275.3 18.10 20 42.51 8 54.5 1.50 39 27.5 0.57 18 219.7 19.75 Ave 39.24 8 48.3 1.53 31 25.6 0.52 18 222.7 18.18 +/- 2.20 2 2.9 0.16 6 2.1 0.06 3 36.4 4.21 Min 35.27 5 44.6 1.26 18 21.9 0.40 11 158.0 13.38 Max 42.51 12 54.5 1.93 41 29.2 0.64 22 321.3 29.22 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 4.76 18 1.07 1.31 +++ ++++ +++++++*+++ # peak 495 # SUP 5.72 Upper HN HIS 75 - HA LYS+ 77 4.82 19 1.19 1.42 ++++++++ ++++++*++++ # peak 531 # SUP 3.90 HN HIS 75 - HB3 SER 83 # SUP 0.02 HA1 GLY 49 - HN HIS 75 # SUP 0.02 HA ILE 61 - HN HIS 75 # SUP 0.02 Upper HA LEU 79 - HB2 LYS+ 80 4.04 13 1.00 1.56 ++ +*+ +++++ + ++ # peak 635 # SUP 6.07 HD2 PRO 43 - HB3 LYS+ 73 # SUP 0.02 HB3 LYS+ 73 - HB2 SER 100 # SUP 0.02 HD3 PRO 37 - HB3 LYS+ 73 # SUP 0.02 HD3 PRO 37 - HB2 LYS+ 80 # SUP 0.02 HB3 LYS+ 73 - HA LEU 79 # SUP 0.02 Upper HD3 LYS+ 80 - HA LEU 82 4.14 16 1.21 1.79 +++ ++++++++++*+ + # peak 727 # SUP 1.77 HA GLU- 40 - HD3 LYS+ 80 # SUP 1.57 Upper HA PHE 70 - QE PHE 70 3.62 20 1.00 1.32 +++++++++++++++++++* # peak 1512 # SUP 5.96 Upper HA PHE 70 - HZ PHE 70 5.20 20 1.11 1.26 +++++++++++++++++++* # peak 1516 # SUP 5.32 Upper HZ PHE 70 - HN SER 72 5.38 11 0.91 1.31 ++ + + +++ + * ++ # peak 177 # SUP 3.40 HZ PHE 70 - HN LEU 79 # SUP 0.34 HZ PHE 70 - HN SER 83 # SUP 0.08 HZ PHE 70 - HN LEU 82 # SUP 0.02 HN ALA 39 - HZ PHE 70 # SUP 0.02 Upper HD2 PRO 37 - HD2 PRO 43 2.35 6 0.65 1.23 * + ++ ++ # peak 1272 # SUP 3.21 HD2 PRO 43 - HA LYS+ 76 # SUP 0.02 HG LEU 45 - HG LEU 50 # SUP 4.33 HG LEU 50 - HB3 ARG+ 58 # SUP 0.20 HG LEU 50 - HG3 ARG+ 58 # SUP 0.20 HG LEU 50 - HG13 ILE 61 # SUP 0.02 Angle PSI HIS 51 112.00 150.00 6 4.12 14.20 +++ +* + Angle PHI ARG+ 52 206.00 254.00 9 4.94 16.90 +*+ ++++ + + Angle PHI CYS 53 265.00 307.00 12 5.92 12.26 + ++*+++ + ++ + + Angle PSI CYS 53 118.00 150.00 8 4.37 14.82 + ++ ++ + + * Angle PHI ARG+ 58 210.00 254.00 8 3.53 9.97 ++ + ++ * + + Angle PHI TYR 59 206.00 254.00 7 3.23 14.39 + + + + * + + Angle PSI THR 68 309.00 329.00 16 7.53 16.14 ++ +++++* +++++++ + Angle PHI HIS 69 285.00 305.00 10 5.43 13.41 + +* + ++ ++ ++ Angle PSI HIS 69 311.00 331.00 11 6.09 11.32 ++ + ++ +*+ + + + Angle PHI PHE 70 266.00 302.00 18 8.82 14.88 ++++++*+ +++++++++ + Angle PSI PHE 70 329.00 5.00 11 6.79 23.85 ++ +++ ++ ++ + * Angle PSI ASP- 74 308.00 328.00 11 5.83 19.75 + + ++ ++++ + +* Angle PHI HIS 75 286.00 306.00 17 8.94 17.93 ++++++++*++++++ ++ Angle PSI HIS 75 304.00 324.00 9 5.50 12.70 + + *+ ++ + ++ Angle PSI LYS+ 76 310.00 330.00 18 11.20 23.50 ++++++ +*++++++ ++++ Angle PHI LYS+ 77 285.00 305.00 7 3.90 15.58 + + *+ + + + Angle PSI LYS+ 77 308.00 328.00 8 4.86 12.78 + + + * +++ + Angle PHI LEU 79 285.00 305.00 7 4.62 13.56 + + +* + ++ Angle PSI LEU 79 310.00 330.00 17 12.17 21.92 ++++++++ ++ +++++*+ Angle PHI LYS+ 80 286.00 306.00 12 6.65 18.82 ++++* + + +++++ Angle PSI LYS+ 80 311.00 331.00 7 4.76 16.67 *+ ++ + ++ Angle PHI GLN 81 282.00 302.00 16 13.23 29.22 +++ ++*++ ++++++++ Angle PSI GLN 81 312.00 338.00 6 4.11 24.97 + + + + * + Angle PHI LEU 82 271.00 301.00 6 3.88 23.89 ++ + + * + Angle PSI LEU 82 319.00 341.00 7 3.66 10.16 + *+ ++ + + Angle PHI GLU- 90 283.00 303.00 8 4.00 11.94 +++ +++* + Angle PSI GLU- 90 311.00 331.00 8 3.36 8.89 * + + ++ +++ 8 violated distance constraints. 27 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 2.59 +/- 1.49 A (1.14..7.00 A) Average heavy atom RMSD to mean : 3.16 +/- 1.53 A (1.75..7.72 A)