Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.53 21 5.9 0.52 1 4.7 0.21 5 74.3 10.25 2 2.76 22 7.0 0.49 0 5.9 0.18 4 69.4 7.89 3 2.80 27 6.9 0.40 1 5.8 0.22 5 86.8 8.27 4 2.85 27 7.2 0.41 2 6.5 0.25 5 66.3 8.17 5 2.90 20 7.0 0.52 0 5.8 0.20 5 75.4 8.65 6 2.93 24 7.1 0.49 1 6.7 0.23 3 64.9 9.19 7 2.96 24 6.9 0.46 1 5.4 0.21 5 73.6 8.20 8 3.02 24 6.8 0.40 1 6.3 0.26 3 76.0 11.53 9 3.14 27 7.8 0.49 1 7.2 0.25 4 69.8 7.69 10 3.14 25 7.9 0.45 0 6.2 0.16 6 74.2 8.96 11 3.17 25 7.0 0.52 1 6.0 0.26 3 75.3 10.42 12 3.18 25 6.9 0.52 1 6.6 0.28 6 84.8 9.67 13 3.22 28 7.5 0.51 0 5.9 0.19 3 73.5 9.33 14 3.24 28 7.7 0.43 3 6.9 0.26 3 77.5 6.70 15 3.28 31 8.2 0.47 1 7.0 0.22 4 66.1 6.64 16 3.31 25 7.5 0.53 0 6.7 0.17 4 71.9 9.13 17 3.33 26 8.0 0.52 0 6.8 0.19 3 61.5 9.34 18 3.33 26 7.3 0.41 3 6.9 0.26 4 79.5 10.26 19 3.35 26 7.6 0.47 3 6.8 0.24 6 83.7 10.17 20 3.40 30 7.5 0.54 1 6.8 0.26 5 81.6 10.92 Ave 3.09 26 7.3 0.48 1 6.3 0.22 4 74.3 9.07 +/- 0.23 3 0.5 0.05 1 0.6 0.03 1 6.7 1.28 Min 2.53 20 5.9 0.40 0 4.7 0.16 3 61.5 6.64 Max 3.40 31 8.2 0.54 3 7.2 0.28 6 86.8 11.53 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN ASP- 36 - HG2 PRO 37 4.48 17 0.14 0.17 ++++++ +++++ ++++* + # peak 93 # SUP 4.21 Upper HB3 LYS+ 67 - HN HIS 69 4.88 7 0.11 0.23 + + + ++ +* # peak 492 # SUP 6.07 Upper HN HIS 75 - HB3 LYS+ 77 4.02 20 0.25 0.33 ++++++++++++++*+++++ # peak 519 # SUP 5.09 Upper HG LEU 79 - HN LYS+ 80 4.94 6 0.11 0.51 ++ + + *+ # peak 550 # SUP 7.41 Upper HN LEU 79 - HG2 LYS+ 80 4.26 17 0.24 0.47 ++++++++++ +++++*+ # peak 588 # SUP 4.49 Upper HN CYS 53 - HB2 LEU 79 4.63 20 0.35 0.48 +*++++++++++++++++++ # peak 755 # SUP 1.93 Upper HN TYR 59 - QE PHE 60 5.06 12 0.15 0.25 +++++ + + +*+ + + # peak 820 # SUP 5.79 Upper HB3 PHE 60 - HN ASP- 62 4.81 6 0.08 0.23 + * ++ + + # peak 879 # SUP 5.65 Upper HN GLU- 91 - HG2 GLU- 93 4.50 17 0.25 0.35 + +++*+++++++++ +++ # peak 941 # SUP 0.99 Upper HA GLN 81 - HA VAL 84 4.15 8 0.10 0.32 + +++ + + +* # peak 108 # SUP 2.22 Upper HG2 PRO 37 - HA GLU- 40 3.85 10 0.10 0.27 ++ ++ *+++ + + # peak 277 # SUP 2.17 Upper HA PHE 41 - HD3 PRO 43 4.50 12 0.13 0.36 ++ +++ ++* + ++ + # peak 404 # SUP 2.61 Upper HG LEU 45 - HG LEU 50 3.87 6 0.05 0.23 + ++ ++ * # peak 1272 # SUP 2.74 Upper HB3 HIS 69 - HB3 PHE 70 4.71 20 0.35 0.42 ++++++++++++++++*+++ # peak 1506 # SUP 5.77 Upper HB3 LYS+ 67 - HB3 PHE 70 5.50 7 0.07 0.15 + + * + ++ + # peak 1507 # SUP 1.72 Upper HA PHE 70 - QE PHE 70 4.23 20 0.26 0.34 ++++++++++++*+++++++ # peak 1512 # SUP 4.73 Upper HG LEU 66 - HA LYS+ 67 4.70 20 0.26 0.32 +++++++++*++++++++++ # peak 1647 # SUP 6.76 Upper HA PHE 41 - HB3 ASP- 42 5.50 6 0.05 0.16 * + ++ ++ # peak 1711 # SUP 5.90 Upper HA PHE 41 - HB2 ASP- 42 5.50 8 0.10 0.53 + ++ + + *+ + # peak 1712 # SUP 4.59 Upper HA THR 68 - HB3 HIS 69 5.24 20 0.46 0.54 +++++++++++++++++++* # peak 1892 # SUP 5.28 Upper HB3 HIS 51 - HG LEU 66 4.67 7 0.08 0.13 * + + + + ++ # peak 1896 # SUP 1.98 Upper HA CYS 53 - QD1 LEU 66 5.44 17 0.13 0.21 + ++++ ++++++++*+ ++ # peak 1899 # SUP 2.25 Upper HG3 ARG+ 71 - HB3 HIS 75 4.37 9 0.11 0.22 + + ++ *+ +++ # peak 2027 # SUP 1.57 Upper HG3 PRO 37 - HA PRO 43 4.90 20 0.30 0.43 +++++++++++++*++++++ # peak 2049 # SUP 3.55 Upper HG2 PRO 37 - HD3 PRO 43 3.96 13 0.14 0.24 ++++++ +++* + + + # peak 2052 # SUP 3.58 Upper HE1 HIS 69 - HB2 LEU 79 4.47 15 0.15 0.27 + +++++ ++++ ++*+ + # peak 44 # SUP 2.77 Upper HB3 CYS 53 - QD PHE 70 5.50 10 0.10 0.22 ++ ++ +++* + + # peak 136 # SUP 0.75 Angle PSI CYS 53 118.00 150.00 20 7.02 8.12 ++++++++++++++++*+++ Angle PHI LEU 54 289.00 309.00 20 9.07 11.53 +++++++*++++++++++++ Angle PSI ARG+ 58 142.00 170.00 10 4.95 7.59 + ++ + *+ ++ ++ Angle PSI LEU 79 310.00 330.00 6 3.84 9.29 + + + * ++ Angle PSI GLU- 90 311.00 331.00 9 4.44 6.45 + +* + + + ++ + 27 violated distance constraints. 5 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.71 +/- 0.22 A (0.46..1.15 A) Average heavy atom RMSD to mean : 1.15 +/- 0.19 A (0.87..1.60 A)