Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.75 17 4.6 0.39 0 2.8 0.19 3 72.0 8.29 2 1.79 12 4.3 0.41 2 3.6 0.23 3 64.5 9.07 3 1.84 17 5.0 0.41 1 2.9 0.21 2 69.1 7.78 4 1.86 20 5.1 0.39 1 3.4 0.21 2 60.2 8.18 5 1.86 14 4.2 0.40 1 3.4 0.24 5 70.1 9.01 6 1.88 16 4.9 0.36 2 3.2 0.26 4 62.6 7.95 7 1.89 20 4.8 0.36 1 3.7 0.20 4 68.6 7.21 8 1.90 17 5.0 0.38 2 3.4 0.23 2 68.2 7.72 9 1.92 18 4.9 0.39 1 3.9 0.21 4 75.2 8.86 10 1.99 19 5.2 0.42 1 4.2 0.24 1 60.3 8.39 11 2.02 23 5.3 0.36 0 3.6 0.20 3 71.0 10.85 12 2.09 12 4.3 0.59 3 3.7 0.22 4 75.0 9.72 13 2.10 21 5.3 0.37 2 4.0 0.24 5 76.0 9.09 14 2.16 24 5.8 0.38 1 4.0 0.21 3 63.1 7.13 15 2.17 23 5.7 0.42 0 3.4 0.19 3 71.1 7.22 16 2.17 17 5.2 0.63 1 3.7 0.28 4 67.3 8.13 17 2.19 16 5.6 0.43 2 3.8 0.29 3 57.6 6.82 18 2.21 27 6.2 0.39 2 4.2 0.28 1 66.5 7.04 19 2.21 13 3.7 0.64 4 4.0 0.28 4 73.9 8.52 20 2.22 24 5.7 0.38 2 4.1 0.22 2 67.4 9.77 Ave 2.01 19 5.0 0.42 1 3.6 0.23 3 68.0 8.34 +/- 0.16 4 0.6 0.09 1 0.4 0.03 1 5.2 1.02 Min 1.75 12 3.7 0.36 0 2.8 0.19 1 57.6 6.82 Max 2.22 27 6.2 0.64 4 4.2 0.29 5 76.0 10.85 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 HB2 ARG+ 52 - HN ALA 55 4.76 20 0.19 0.25 +++++++++++*++++++++ # peak 24 # SUP 1.27 Upper HG3 ARG+ 71 - HN LYS+ 73 5.06 17 0.17 0.25 + +++++++++ + *+++++ # peak 407 # SUP 1.78 Upper QD2 LEU 54 - HN ALA 57 5.28 10 0.09 0.21 ++ + + +++*+ + # peak 476 # SUP 0.98 Upper QD1 LEU 66 - HN HIS 69 3.37 20 0.29 0.42 +++++++++*++++++++++ # peak 494 # SUP 2.60 Upper HN HIS 75 - HB3 LYS+ 76 4.08 20 0.16 0.24 +++++++*++++++++++++ # peak 519 # SUP 4.04 Upper HN LEU 79 - HB2 LYS+ 80 4.50 10 0.15 0.37 + + * ++ +++ ++ # peak 581 # SUP 6.03 Upper HN LEU 79 - HG3 LYS+ 80 4.32 15 0.18 0.32 + ++++ +++++ *+ +++ # peak 588 # SUP 5.05 Upper HN ARG+ 58 - HG3 ARG+ 58 4.41 6 0.05 0.20 ++ + ++ * # peak 651 # SUP 4.11 Upper HN LEU 66 - HA LYS+ 67 4.53 20 0.35 0.40 ++++++++++++++*+++++ # peak 716 # SUP 6.35 Upper HN LEU 66 - QD1 LEU 66 3.21 15 0.31 0.64 ++++++ ++++ +++*+ # peak 722 # SUP 6.91 Upper HB3 SER 72 - HB3 LYS+ 73 3.87 20 0.18 0.32 +++++++++++++++*++++ # peak 638 # SUP 2.07 Upper HB2 LYS+ 80 - HD3 LYS+ 80 3.40 7 0.11 0.43 + + + + + *+ # peak 645 # SUP 5.05 Upper HA GLU- 40 - HD3 LYS+ 80 5.04 7 0.06 0.15 + + + + + *+ # peak 727 # SUP 1.69 Upper QD2 LEU 66 - HB3 LYS+ 67 5.50 9 0.08 0.25 ++ * +++ + + + # peak 1167 # SUP 4.99 Upper HB2 ARG+ 52 - QB ALA 55 3.96 19 0.18 0.31 ++++++*++++++++++++ # peak 1201 # SUP 2.00 Upper HG LEU 45 - HB3 LEU 50 3.97 6 0.07 0.34 * + ++ + + # peak 1256 # SUP 3.75 Upper HA LEU 79 - HA LYS+ 80 4.59 20 0.17 0.24 +++++++++*++++++++++ # peak 1405 # SUP 5.17 Upper HB3 HIS 69 - HB3 PHE 70 4.91 6 0.06 0.22 + + +* + + # peak 1506 # SUP 4.00 Upper HB2 PHE 41 - HN LEU 50 4.96 7 0.08 0.18 + +*++ + + # peak 1616 # SUP 1.84 Upper HB3 ASP- 42 - HB2 LEU 45 5.50 6 0.07 0.25 + + + + * + # peak 1705 # SUP 3.85 Angle PSI CYS 53 118.00 150.00 20 8.28 10.85 ++++++++++*+++++++++ Angle PHI LEU 66 285.00 305.00 12 5.29 7.93 + ++++ ++*+ ++ + Angle PHI LYS+ 67 285.00 305.00 6 3.81 6.24 +++ +* + Angle PSI HIS 69 311.00 331.00 8 4.03 7.78 ++* ++ + + + 20 violated distance constraints. 4 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.66 +/- 0.72 A (0.97..3.42 A) Average heavy atom RMSD to mean : 2.22 +/- 0.71 A (1.47..3.95 A)