Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 33.84 17 42.2 1.28 30 24.1 0.46 29 291.6 24.51 2 33.89 16 46.1 1.16 34 25.2 0.52 18 204.7 16.33 3 35.12 14 47.2 1.32 29 24.1 0.47 19 233.0 17.63 4 35.99 16 45.5 1.21 31 26.4 0.52 19 239.2 19.76 5 35.99 19 44.6 1.31 36 28.2 0.54 19 249.5 24.37 6 35.99 15 45.5 1.19 35 27.9 0.48 19 250.0 23.37 7 36.45 18 48.1 1.30 35 26.3 0.68 18 239.9 21.17 8 36.95 17 47.2 1.14 37 28.3 0.47 19 240.0 20.02 9 37.00 18 45.6 1.37 37 29.9 0.52 17 252.1 24.45 10 38.24 14 49.1 1.32 38 29.0 0.52 20 247.3 21.12 11 38.27 18 49.0 1.42 35 28.1 0.47 17 246.5 19.69 12 38.27 18 48.3 1.20 39 28.8 0.49 19 247.9 22.33 13 38.36 17 46.1 1.21 35 29.4 0.59 20 252.9 25.26 14 38.46 16 50.2 1.28 40 28.1 0.45 19 261.1 22.57 15 38.91 19 46.4 1.37 41 31.9 0.52 17 220.3 21.28 16 39.15 15 48.2 1.27 38 29.6 0.53 16 213.2 21.29 17 39.35 22 48.6 1.23 41 29.2 0.50 23 246.6 25.90 18 39.40 17 47.1 1.17 45 31.3 0.50 23 266.1 19.96 19 39.46 19 48.5 1.24 41 29.5 0.59 19 217.1 19.35 20 41.18 16 48.6 2.11 42 30.9 0.71 15 194.2 23.23 Ave 37.51 17 47.1 1.31 37 28.3 0.53 19 240.7 21.68 +/- 1.91 2 1.8 0.20 4 2.1 0.07 3 21.8 2.50 Min 33.84 14 42.2 1.14 29 24.1 0.45 15 194.2 16.33 Max 41.18 22 50.2 2.11 45 31.9 0.71 29 291.6 25.90 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN ASP- 36 - HB3 PRO 37 4.18 14 0.60 0.82 + ++++ ++ +*+++++ # peak 95 # SUP 4.74 Upper HN HIS 69 - HZ PHE 70 4.75 20 1.05 1.22 ++++++++++++++++*+++ # peak 495 # SUP 4.82 Upper HG LEU 79 - HN LYS+ 80 4.33 11 0.64 1.32 ++ + *++++ +++ # peak 550 # SUP 8.02 Upper QD1 LEU 50 - HN ARG+ 52 3.99 18 0.68 0.86 +*+++++++++++++ +++ # peak 737 # SUP 2.61 HN ARG+ 52 - HG LEU 66 # SUP 2.25 HN ARG+ 52 - QD2 LEU 82 # SUP 0.50 HN ARG+ 52 - HB2 ARG+ 58 # SUP 1.13 HN ARG+ 52 - HG LEU 82 # SUP 0.29 Upper HN ARG+ 52 - QD2 LEU 66 5.14 7 0.47 0.71 + + ++ ++* # peak 749 # SUP 0.75 HN ARG+ 52 - QD2 LEU 79 # SUP 0.02 Upper HN CYS 53 - HB2 LEU 79 4.06 13 0.61 0.78 ++ *+++++ + + +++ # peak 755 # SUP 2.44 HN CYS 53 - QB ALA 57 # SUP 2.86 HN CYS 53 - QB ALA 55 # SUP 0.70 HN ARG+ 52 - HB2 LEU 79 # SUP 2.53 Upper HB3 GLU- 40 - HN ASP- 44 4.26 16 0.85 1.15 ++++ + ++++*+ ++ +++ # peak 843 # SUP 0.90 HN ASP- 44 - HG3 PRO 46 # SUP 0.57 HN ASP- 44 - HB3 ARG+ 78 # SUP 0.02 Upper HB3 PRO 37 - HA GLU- 40 3.76 12 0.71 1.12 + + + ++ +* + +++ + # peak 276 # SUP 1.34 Upper HD2 PRO 37 - HD2 PRO 43 2.40 10 0.67 1.09 + + + + +++*++ # peak 391 # SUP 1.88 Upper HA PHE 41 - HD3 PRO 43 3.86 6 0.50 0.74 + + + *+ + # peak 404 # SUP 3.02 Upper HB2 LEU 82 - HA SER 83 3.45 19 0.83 1.10 +++*+++++++++++++++ # peak 490 # SUP 3.31 Upper HA PHE 70 - QE PHE 70 3.64 20 0.97 1.08 ++++++++++*+++++++++ # peak 1512 # SUP 5.43 Upper HG LEU 54 - HA LEU 82 3.51 11 0.62 0.88 + ++ +++ *+ + + + # peak 1682 # SUP 1.50 HD3 LYS+ 80 - HA LEU 82 # SUP 1.28 HA LEU 82 - HG3 ARG+ 94 # SUP 0.02 Upper HA CYS 53 - QD1 LEU 66 4.67 17 0.68 0.92 +++++++ + +++++*+++ # peak 1899 # SUP 2.25 Upper HG LEU 66 - QD PHE 70 4.12 11 0.81 1.42 ++ ++ +* ++ +++ # peak 1902 # SUP 3.46 HG LEU 66 - HN HIS 69 # SUP 5.32 Upper HD21 ASN 65 - HG LEU 66 4.17 20 0.95 1.10 +++++++*++++++++++++ # peak 1904 # SUP 4.88 HN ARG+ 52 - HG LEU 66 # SUP 2.25 Upper HG3 ARG+ 52 - HB2 LEU 79 3.92 9 0.61 1.37 ++ ++ + + + + * # peak 1957 # SUP 2.86 HG3 ARG+ 52 - QB ALA 57 # SUP 1.76 HG3 ARG+ 52 - QB ALA 55 # SUP 0.33 Upper HN ALA 55 - HB3 CYS 56 5.21 16 0.70 0.91 +++ ++++++++ +++ +* # peak 2010 # SUP 4.14 HB3 CYS 56 - HN TYR 59 # SUP 2.78 Upper QE PHE 60 - HN LEU 66 4.81 15 0.68 0.87 ++ +++++++ ++++ + * # peak 148 # SUP 2.81 QE PHE 60 - HN ARG+ 71 # SUP 0.23 Upper HZ PHE 70 - HN SER 72 5.50 20 1.18 2.11 +++++++++++++++++++* # peak 177 # SUP 2.87 HZ PHE 70 - HN LEU 82 # SUP 0.08 HZ PHE 70 - HN LEU 79 # SUP 0.02 HZ PHE 70 - HN SER 83 # SUP 0.02 Angle PSI PRO 46 122.00 150.00 10 5.70 12.14 ++ + ++ + ++ +* Angle PSI HIS 51 112.00 150.00 6 3.54 12.85 + + *+ + + Angle PHI ARG+ 52 206.00 254.00 20 16.21 21.29 +++++++++++++++*++++ Angle PHI CYS 53 265.00 307.00 12 5.35 9.53 + +++ +++ *+ ++ + Angle PSI CYS 53 118.00 150.00 20 19.38 25.90 ++++++++++++++++*+++ Angle PHI LEU 54 289.00 309.00 20 8.83 13.84 ++++++++++++*+++++++ Angle PHI THR 64 280.00 300.00 12 10.83 24.51 * +++ + ++ +++++ Angle PSI THR 64 309.00 329.00 11 5.58 13.95 + ++ + +* +++++ Angle PSI LEU 66 307.00 327.00 8 2.65 8.03 ++ ++ +* + + Angle PHI THR 68 284.00 304.00 12 5.69 9.22 + ++++ + *+ + +++ Angle PSI THR 68 309.00 329.00 19 12.01 22.57 + +++++++++++*++++++ Angle PHI HIS 69 285.00 305.00 6 3.77 9.87 * + + + + + Angle PSI HIS 69 311.00 331.00 11 5.51 10.21 ++ ++ + + + ++*+ Angle PHI PHE 70 266.00 302.00 15 6.90 11.34 ++++ +* +++ ++++++ Angle PSI PHE 70 329.00 5.00 10 7.80 18.75 +++ ++ ++ + *+ Angle PHI HIS 75 286.00 306.00 15 6.33 9.11 +++++*+ + ++++++ + Angle PSI LYS+ 76 310.00 330.00 18 7.61 10.80 +++*++++++ ++++++++ Angle PSI LYS+ 77 308.00 328.00 6 3.08 12.37 + + * + + + Angle PSI LEU 79 310.00 330.00 18 10.43 14.91 ++++++++++++ +++++* Angle PHI LYS+ 80 286.00 306.00 16 9.32 23.23 ++++ +++ +++ + ++++* Angle PSI GLN 81 312.00 338.00 6 3.73 10.91 * ++ + ++ Angle PSI GLN 89 305.00 355.00 8 3.67 14.09 + + + +* ++ + Angle PHI GLU- 90 283.00 303.00 18 7.88 14.32 ++++++ +++++++*++++ Angle PSI GLU- 90 311.00 331.00 11 4.75 10.67 +*++ ++ + ++++ Angle PHI GLU- 91 273.00 305.00 13 5.56 10.23 + *+++++ + + ++++ Angle PSI GLU- 91 309.00 349.00 8 5.08 15.70 + + + + +* ++ 20 violated distance constraints. 26 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.64 +/- 0.21 A (0.36..1.35 A) Average heavy atom RMSD to mean : 1.09 +/- 0.24 A (0.77..1.93 A)