Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 0.95 8 3.0 0.27 0 2.9 0.16 2 47.2 5.21 2 1.04 14 3.6 0.36 0 2.6 0.14 1 43.1 5.87 3 1.11 10 3.6 0.32 0 3.0 0.18 0 45.0 4.23 4 1.14 14 3.9 0.29 0 3.1 0.14 1 38.5 5.45 5 1.21 15 3.8 0.28 0 3.3 0.14 1 51.0 6.76 6 1.28 17 4.4 0.31 0 3.0 0.15 2 47.6 5.42 7 1.38 13 3.9 0.35 0 3.5 0.18 2 67.6 6.04 8 1.48 11 4.5 0.34 1 2.9 0.28 0 31.8 3.59 9 1.49 14 4.1 0.41 1 3.1 0.29 1 56.2 5.63 10 1.54 13 4.1 0.42 0 3.9 0.17 1 48.8 5.43 11 1.55 17 4.7 0.41 1 3.0 0.21 3 50.3 5.92 12 1.60 17 4.3 0.49 1 3.1 0.26 0 32.9 3.80 13 1.77 14 4.5 0.53 1 3.7 0.34 0 48.3 4.69 14 1.79 19 4.8 0.34 1 4.1 0.27 2 47.5 5.11 15 1.83 15 4.2 0.55 2 3.7 0.23 2 52.6 7.47 16 1.93 12 4.3 0.55 1 3.5 0.21 1 54.0 5.79 17 1.93 15 4.8 0.59 1 4.0 0.25 2 48.1 6.27 18 1.99 17 4.6 0.33 1 3.4 0.22 5 68.4 9.17 19 1.99 17 4.7 0.51 2 4.2 0.25 2 56.4 5.84 20 2.00 18 5.3 0.50 1 3.8 0.20 2 50.2 6.92 Ave 1.55 15 4.3 0.41 1 3.4 0.21 2 49.3 5.73 +/- 0.34 3 0.5 0.10 1 0.4 0.06 1 8.9 1.23 Min 0.95 8 3.0 0.27 0 2.6 0.14 0 31.8 3.59 Max 2.00 19 5.3 0.59 2 4.2 0.34 5 68.4 9.17 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 QG2 THR 68 - HN PHE 70 4.96 9 0.07 0.23 + *+ +++++ + # peak 242 # SUP 2.33 Upper HN HIS 75 - HB3 LYS+ 76 4.11 16 0.16 0.31 ++++++++ ++ ++ +*++ # peak 519 # SUP 2.48 Upper HG2 LYS+ 77 - HN LEU 79 4.37 12 0.15 0.29 ++ +++ +++*+ + + # peak 578 # SUP 2.50 Upper HN LEU 79 - HB2 LYS+ 80 4.54 20 0.22 0.30 ++++++++++++++++*+++ # peak 581 # SUP 6.42 Upper HN HIS 69 - HN SER 72 5.50 12 0.11 0.24 +++ + +++ ++++* # peak 632 # SUP 1.72 Upper HN LEU 66 - HA LYS+ 67 4.69 20 0.28 0.35 ++++++*+++++++++++++ # peak 716 # SUP 6.06 Upper HN ARG+ 52 - HA TYR 59 5.29 11 0.12 0.39 + ++++ * +++ + + # peak 746 # SUP 0.75 Upper HN CYS 53 - QB ALA 55 4.81 13 0.13 0.26 + +++ + + ++*++++ # peak 755 # SUP 2.07 Upper HB2 PHE 60 - HN ASP- 62 4.38 15 0.19 0.41 ++ + +*+++++++++ + # peak 875 # SUP 5.83 Upper HG2 LYS+ 80 - HE3 LYS+ 80 3.31 6 0.07 0.27 + + + + +* # peak 869 # SUP 3.27 Upper QD2 LEU 66 - HB3 LYS+ 67 5.50 7 0.09 0.40 ++ ++ *+ + # peak 1167 # SUP 4.69 Upper HB2 PHE 60 - HG12 ILE 61 5.50 6 0.12 0.55 + + + * ++ # peak 1581 # SUP 5.88 Upper HG12 ILE 61 - HA ASP- 62 5.50 12 0.20 0.50 ++ +++ + +++ ++* # peak 1583 # SUP 3.82 Upper HN LEU 66 - QE PHE 70 4.52 19 0.28 0.55 +++++++++ ++++*+++++ # peak 166 # SUP 3.00 Angle PHI LEU 66 285.00 305.00 12 4.42 6.76 + +*++ + ++++++ Angle PSI ARG+ 78 312.00 332.00 8 4.19 6.04 ++ +* + + ++ 14 violated distance constraints. 2 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.15 +/- 0.39 A (0.72..2.06 A) Average heavy atom RMSD to mean : 1.71 +/- 0.41 A (1.27..2.67 A)