Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 33.81 16 45.5 1.32 37 28.1 0.46 16 181.5 14.94 2 34.87 22 46.2 1.25 32 26.5 0.45 17 198.1 21.07 3 35.96 20 48.5 1.34 31 29.0 0.53 16 199.6 11.94 4 36.03 18 48.3 1.67 38 28.9 0.37 16 207.9 19.26 5 36.80 19 46.4 1.19 34 28.1 0.58 16 196.4 17.15 6 37.05 16 47.6 1.24 39 29.5 0.44 18 200.7 16.11 7 38.49 19 46.3 1.28 38 27.7 0.44 18 251.2 20.69 8 40.07 22 49.7 1.25 39 30.0 0.48 20 221.0 15.47 9 40.11 20 48.1 2.08 45 28.1 0.40 21 231.1 17.86 10 40.26 21 48.4 1.66 38 30.9 0.60 20 211.3 18.03 11 40.29 18 50.5 1.71 41 32.6 0.55 19 194.5 15.87 12 41.01 21 49.7 1.18 36 28.4 0.42 20 273.3 27.10 13 41.46 23 49.6 1.52 40 28.8 0.59 18 251.1 26.13 14 41.56 23 52.8 1.18 37 29.7 0.47 22 254.1 20.20 15 41.99 18 50.8 1.94 41 31.0 0.61 23 232.5 16.99 16 42.17 19 48.1 1.77 44 30.5 0.49 17 227.4 18.92 17 42.56 23 50.2 1.84 37 30.0 0.57 16 209.5 19.90 18 42.64 19 47.9 1.31 50 33.1 0.51 20 247.4 21.12 19 42.66 24 51.0 1.35 36 25.7 0.60 17 223.6 18.21 20 42.73 17 51.2 1.33 48 32.7 0.56 19 244.1 18.37 Ave 39.63 20 48.8 1.47 39 29.5 0.51 18 222.8 18.77 +/- 2.81 2 1.9 0.27 5 1.9 0.07 2 24.2 3.44 Min 33.81 16 45.5 1.18 31 25.7 0.37 16 181.5 11.94 Max 42.73 24 52.8 2.08 50 33.1 0.61 23 273.3 27.10 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 4.20 20 0.80 0.93 ++++++++++++++++*+++ # peak 95 # SUP 5.18 Upper HN HIS 69 - HZ PHE 70 4.78 20 0.91 1.12 +++++++++++*++++++++ # peak 495 # SUP 4.86 Upper HG LEU 79 - HN LYS+ 80 4.36 9 0.58 1.22 + + ++++ *+ + # peak 550 # SUP 8.01 Upper QD1 LEU 50 - HN ARG+ 52 4.01 8 0.54 1.05 + *++ ++++ # peak 737 # SUP 2.70 HN ARG+ 52 - HG LEU 66 # SUP 1.38 HN ARG+ 52 - QD2 LEU 82 # SUP 0.38 HN ARG+ 52 - HB2 ARG+ 58 # SUP 1.24 Upper HN ARG+ 52 - QD2 LEU 66 5.17 6 0.55 1.08 ++ ++ +* # peak 749 # SUP 0.51 HN ARG+ 52 - QD2 LEU 79 # SUP 0.02 Upper HN CYS 53 - HB2 LEU 79 4.08 15 0.68 0.92 ++++++ ++ ++++ * ++ # peak 755 # SUP 1.93 HN CYS 53 - QB ALA 57 # SUP 3.52 HN CYS 53 - QB ALA 55 # SUP 0.70 HN ARG+ 52 - HB2 LEU 79 # SUP 2.41 Upper HB3 GLU- 40 - HN ASP- 44 4.28 10 0.60 1.20 + + + + + + +++* # peak 843 # SUP 0.97 HN ASP- 44 - HG3 PRO 46 # SUP 0.57 Upper HN GLY 49 - HG LEU 50 4.83 8 0.40 0.67 + + ++ ++ + * # peak 872 # SUP 5.32 Upper HN GLU- 91 - HG2 GLU- 93 3.97 12 0.59 1.23 ++++++ ++ + *+ + # peak 941 # SUP 1.08 Upper HD2 PRO 37 - HD2 PRO 43 2.40 18 0.80 1.22 ++++ ++++++++++ +++* # peak 391 # SUP 1.80 Upper HB2 LEU 82 - HA SER 83 3.40 20 0.77 0.92 +++++++*++++++++++++ # peak 490 # SUP 3.33 HA PRO 46 - HB2 LEU 82 # SUP 0.38 Upper HG2 GLU- 93 - HA ALA 96 3.64 10 0.75 1.33 ++ +++ + + + +* # peak 568 # SUP 1.39 HG2 GLU- 93 - HA ALA 95 # SUP 0.73 HA GLU- 40 - HG2 GLU- 93 # SUP 0.02 Upper HA PHE 70 - QE PHE 70 3.59 20 1.05 1.09 ++*+++++++++++++++++ # peak 1512 # SUP 5.43 Upper HA LEU 79 - HB3 LEU 82 4.69 7 0.37 0.83 + + + + ++ * # peak 1679 # SUP 2.50 Upper HD3 LYS+ 80 - HA LEU 82 3.47 10 0.58 1.01 + ++ + + ++ + * + # peak 1682 # SUP 1.43 HG LEU 54 - HA LEU 82 # SUP 1.50 Upper HN ASP- 62 - HB3 ASN 65 4.66 6 0.41 0.91 ++ + ++ * # peak 1791 # SUP 5.32 Upper HN GLU- 90 - HB3 GLU- 93 4.45 15 0.66 1.22 ++++ +++++++ + + +* # peak 1854 # SUP 1.95 Upper HA CYS 53 - QD1 LEU 66 4.61 19 0.80 0.94 +++++++++++ ++*+++++ # peak 1899 # SUP 2.25 Upper HG LEU 66 - QD PHE 70 4.07 6 0.54 0.92 ++++ + * # peak 1902 # SUP 2.99 HG LEU 66 - HN HIS 69 # SUP 4.57 Upper HN ALA 55 - HB3 CYS 56 5.14 19 0.81 0.93 ++++*+++++++++ +++++ # peak 2010 # SUP 4.14 HB3 CYS 56 - HN TYR 59 # SUP 2.83 Upper QE PHE 60 - HN LEU 66 4.77 20 1.07 1.19 ++*+++++++++++++++++ # peak 148 # SUP 2.87 QE PHE 60 - HN ARG+ 71 # SUP 0.23 Upper HZ PHE 70 - HN SER 72 5.50 20 1.44 2.08 ++++++++*+++++++++++ # peak 177 # SUP 2.89 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 CYS 53 118.00 150.00 20 15.94 27.10 +++++++++++*++++++++ Angle PHI LEU 54 289.00 309.00 18 8.89 13.41 ++++++++ ++ +++++*++ Angle PHI TYR 59 206.00 254.00 6 2.90 9.13 + + + ++ * Angle PHI THR 64 280.00 300.00 16 9.11 21.12 + + ++++++++ +++*++ Angle PHI ASN 65 287.00 307.00 6 3.29 9.57 ++ + *+ + Angle PSI THR 68 309.00 329.00 20 11.05 17.86 ++++++++*+++++++++++ Angle PHI HIS 69 285.00 305.00 9 4.19 11.17 + ++++ +* + + Angle PSI HIS 69 311.00 331.00 9 5.11 8.00 * + + ++ +++ + Angle PHI PHE 70 266.00 302.00 15 6.51 9.89 ++ ++ + *++++++ +++ Angle PSI PHE 70 329.00 5.00 9 5.39 14.51 +++++ ++ * + Angle PHI ASP- 74 285.00 305.00 6 3.85 9.66 +*++ + + Angle PHI HIS 75 286.00 306.00 12 5.21 8.46 + +++ ++ *++ +++ Angle PSI LYS+ 76 310.00 330.00 12 7.01 20.20 + + ++++++*+ ++ Angle PSI LYS+ 77 308.00 328.00 6 3.77 10.85 + + ++ + * Angle PHI LEU 79 285.00 305.00 7 3.89 10.82 + *+ + + ++ Angle PSI LEU 79 310.00 330.00 20 12.85 20.65 +++++++++++*++++++++ Angle PHI LYS+ 80 286.00 306.00 16 10.70 18.92 + ++++ ++++++++*++ Angle PHI GLN 89 278.00 300.00 6 3.71 10.28 + + + *+ + Angle PHI GLU- 90 283.00 303.00 16 8.02 26.13 + ++ +++++++*+ ++++ Angle PSI GLU- 90 311.00 331.00 12 7.06 16.78 + +++ +++++++ * Angle PHI GLU- 91 273.00 305.00 15 7.66 14.23 +++ +++++ + + +++*+ Angle PSI GLU- 91 309.00 349.00 13 6.29 13.79 + +++++++++ ++* Angle PSI GLU- 93 312.00 332.00 9 4.18 12.03 ++++ + ++ + * Angle PHI ARG+ 94 287.00 307.00 16 7.52 10.35 ++++ +++++++ * ++++ Angle PHI ALA 95 276.00 304.00 16 7.00 12.01 ++ +++++++++ + ++ +* 22 violated distance constraints. 25 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.72 +/- 0.21 A (0.46..1.36 A) Average heavy atom RMSD to mean : 1.30 +/- 0.24 A (0.95..2.08 A)