Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.01 22 8.1 1.08 0 6.0 0.20 2 79.7 7.36 2 5.05 23 7.9 1.06 3 5.5 0.32 4 79.2 7.54 3 5.18 22 8.2 1.12 1 5.9 0.35 3 84.5 8.48 4 5.28 18 8.4 1.14 1 4.8 0.21 5 90.0 7.29 5 5.31 17 7.6 1.09 2 6.8 0.28 3 93.3 8.18 6 5.35 19 8.0 1.09 1 6.8 0.29 4 96.1 7.40 7 5.35 21 7.6 1.07 2 6.7 0.28 6 103.3 6.87 8 5.38 22 8.3 1.06 5 6.4 0.26 2 69.6 7.21 9 5.43 25 8.6 1.08 1 6.4 0.22 4 92.7 7.17 10 5.48 19 8.3 1.13 1 6.1 0.21 4 98.1 6.44 11 5.50 23 8.9 1.12 1 6.9 0.24 3 89.6 7.76 12 5.52 18 8.5 1.08 2 5.7 0.29 4 79.8 8.55 13 5.57 28 10.1 1.07 0 6.6 0.20 2 75.8 6.34 14 5.59 19 8.2 1.09 2 8.0 0.27 5 94.1 7.04 15 5.59 19 8.8 1.06 2 5.8 0.43 3 60.0 7.39 16 5.62 21 8.5 1.09 2 6.2 0.39 5 79.4 7.60 17 5.65 20 8.7 1.15 2 5.7 0.25 6 84.6 6.98 18 5.65 20 9.0 1.06 2 6.1 0.42 3 57.0 7.78 19 5.66 29 9.3 1.05 3 6.8 0.25 5 72.5 6.62 20 5.68 21 9.1 1.10 2 6.2 0.21 4 72.8 6.85 Ave 5.44 21 8.5 1.09 2 6.3 0.28 4 82.6 7.34 +/- 0.20 3 0.6 0.03 1 0.6 0.07 1 12.1 0.59 Min 5.01 17 7.6 1.05 0 4.8 0.20 2 57.0 6.34 Max 5.68 29 10.1 1.15 5 8.0 0.43 6 103.3 8.55 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 4.55 17 0.11 0.20 +++ +++++++*++++ ++ # peak 93 # SUP 4.56 Upper HG LEU 79 - HN LYS+ 80 5.03 11 0.10 0.27 ++ ++ *+ + + +++ # peak 550 # SUP 7.81 Upper HN LYS+ 76 - HG3 LYS+ 76 4.35 10 0.08 0.18 * + ++ ++ + + ++ # peak 608 # SUP 4.85 Upper HN ARG+ 58 - HG2 LYS+ 76 5.22 19 0.31 0.39 +++++++ +++++*++++++ # peak 657 # SUP 0.75 Upper HN ARG+ 58 - QE PHE 60 5.50 15 0.13 0.25 + +++++++ + ++ +* ++ # peak 663 # SUP 3.15 Upper HN TYR 59 - HB2 PHE 60 4.62 20 0.82 1.00 +++++++++++++++++*++ # peak 821 # SUP 4.66 Upper HB2 PHE 60 - HN ASP- 62 4.37 9 0.08 0.24 +++ * + +++ + # peak 875 # SUP 7.00 Upper HN GLU- 91 - HG2 GLU- 93 4.58 12 0.17 0.34 + ++++++ + * ++ + # peak 941 # SUP 1.13 Upper HB3 PRO 37 - HA GLU- 40 4.43 11 0.12 0.31 + + ++*+ ++ ++ + # peak 276 # SUP 1.50 Upper HA PHE 41 - HD3 PRO 43 4.55 20 0.56 0.59 +++++++++++*++++++++ # peak 404 # SUP 1.77 Upper HB3 PRO 37 - HG3 PRO 43 2.85 7 0.08 0.17 + + * ++ + + # peak 763 # SUP 1.50 Upper HB2 LEU 54 - HB3 LEU 66 3.52 7 0.08 0.17 ++ + +* + + # peak 1109 # SUP 6.03 Upper HA LEU 54 - HB3 LEU 66 3.92 20 0.69 0.76 ++++++++++++*+++++++ # peak 1349 # SUP 5.21 Upper HB3 HIS 69 - HB3 PHE 70 4.77 20 0.48 0.58 ++++++++++*+++++++++ # peak 1506 # SUP 6.26 Upper HA PHE 70 - QE PHE 70 4.29 20 0.28 0.34 +++*++++++++++++++++ # peak 1512 # SUP 5.20 Upper HA THR 68 - HB3 HIS 69 4.51 20 1.09 1.15 ++++++++++++++++*+++ # peak 1892 # SUP 5.39 Upper HA SER 63 - HB3 LEU 66 4.65 12 0.15 0.39 ++ ++ *+ ++++++ # peak 1965 # SUP 3.94 Upper QE PHE 60 - HN LEU 66 4.94 19 0.25 0.43 ++++++++++*+ +++++++ # peak 148 # SUP 0.75 Upper HN LEU 66 - QE PHE 70 4.84 20 0.42 0.60 +++++++++++++++++*++ # peak 166 # SUP 3.72 Upper HB3 CYS 53 - HZ PHE 70 5.29 10 0.09 0.34 +++ +++++* + # peak 180 # SUP 1.81 Angle PSI ASP- 42 118.00 152.00 20 6.87 7.53 ++++*+++++++++++++++ Angle PHI CYS 53 265.00 307.00 15 5.87 8.48 + *++++ ++ +++++++ Angle PHI ARG+ 58 210.00 254.00 10 5.00 7.78 + + + ++++*++ Angle PSI ARG+ 58 142.00 170.00 11 4.98 8.55 +++ +++++* ++ 20 violated distance constraints. 4 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.77 +/- 0.35 A (0.37..2.08 A) Average heavy atom RMSD to mean : 1.28 +/- 0.33 A (0.93..2.50 A)