Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.28 21 7.4 0.75 3 5.6 0.27 0 72.6 4.98 2 3.39 21 6.9 0.94 2 4.4 0.23 3 70.0 7.27 3 3.44 21 7.8 0.78 1 5.4 0.27 2 65.9 5.85 4 3.52 25 7.6 0.98 2 4.4 0.25 2 76.1 7.88 5 3.55 22 7.5 0.83 1 4.7 0.28 4 85.4 8.36 6 3.74 25 8.3 0.84 2 5.9 0.28 2 77.0 6.81 7 3.76 26 8.6 0.81 1 5.1 0.28 2 62.3 6.58 8 3.77 29 8.6 0.73 2 5.4 0.22 2 68.8 5.74 9 3.81 22 7.9 0.73 2 6.0 0.25 3 71.9 6.75 10 3.82 20 7.3 0.76 2 5.4 0.31 3 66.6 6.41 11 3.82 27 8.3 0.72 0 5.1 0.19 4 82.6 7.66 12 3.84 23 7.8 0.77 3 5.4 0.27 4 71.4 6.91 13 3.85 24 7.8 0.76 2 6.0 0.27 2 71.5 5.88 14 3.90 27 8.1 0.83 1 5.3 0.21 2 68.7 8.16 15 3.97 28 8.2 0.81 4 5.7 0.21 3 77.8 6.81 16 4.04 22 8.1 0.78 2 6.1 0.27 4 77.1 7.65 17 4.07 31 8.9 0.74 3 5.5 0.27 3 88.3 7.47 18 4.07 30 8.4 0.94 2 6.2 0.21 2 81.2 8.52 19 4.07 25 8.2 0.80 4 6.5 0.24 3 79.1 5.56 20 4.07 25 7.8 0.79 2 6.4 0.32 2 66.8 7.31 Ave 3.79 25 8.0 0.80 2 5.5 0.26 3 74.1 6.93 +/- 0.24 3 0.5 0.07 1 0.6 0.03 1 6.8 0.96 Min 3.28 20 6.9 0.72 0 4.4 0.19 0 62.3 4.98 Max 4.07 31 8.9 0.98 4 6.5 0.32 4 88.3 8.52 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 HB3 GLU- 93 - HN ARG+ 94 4.20 11 0.09 0.18 +* ++++ ++ +++ # peak 173 # SUP 4.39 Upper HN PHE 70 - HG3 ARG+ 71 4.77 7 0.06 0.19 + + + +++ * # peak 247 # SUP 3.74 Upper HG2 PRO 86 - HN TYR 87 4.65 12 0.17 0.39 ++ + + ++ +*+ ++ + # peak 255 # SUP 3.32 Upper HN HIS 69 - HB3 PHE 70 5.10 16 0.17 0.25 ++* ++++++++++ + ++ # peak 491 # SUP 4.92 Upper HN HIS 75 - HB3 LYS+ 77 3.94 20 0.24 0.34 ++++++++++++++++*+++ # peak 519 # SUP 5.72 Upper HN LYS+ 76 - HG3 LYS+ 76 4.19 9 0.07 0.19 +++ + + + +*+ # peak 608 # SUP 5.86 Upper HN SER 83 - HN GLU- 85 5.17 12 0.16 0.39 ++ ++ +++++ *+ + # peak 673 # SUP 1.31 Upper HN GLY 48 - HA1 GLY 49 4.72 6 0.07 0.31 + + +* + + # peak 694 # SUP 4.23 Upper HB2 LEU 45 - HN GLY 48 5.50 6 0.06 0.14 + * + + + + # peak 698 # SUP 4.21 Upper HN ARG+ 52 - HG LEU 66 4.46 11 0.11 0.23 + +++++ + ++ *+ # peak 737 # SUP 3.85 Upper HA PRO 43 - HN LEU 45 5.10 17 0.29 0.52 ++ +++++ +++++* ++++ # peak 789 # SUP 1.84 Upper HN GLU- 91 - HG2 GLU- 93 4.42 8 0.10 0.26 + + +++ ++* # peak 941 # SUP 1.14 Upper HG2 PRO 37 - HA GLU- 40 3.90 13 0.12 0.25 + ++ ++ + +++* +++ # peak 277 # SUP 1.49 Upper HD2 PRO 37 - HD2 PRO 43 2.61 12 0.18 0.41 + ++ +++ + +*++ + # peak 391 # SUP 2.94 Upper HB3 PRO 37 - HD3 PRO 43 4.37 8 0.11 0.30 + ++ + +++* # peak 408 # SUP 2.96 Upper HG3 PRO 37 - HG3 PRO 43 2.54 11 0.09 0.22 ++ ++++ * ++++ # peak 765 # SUP 6.22 Upper QD2 LEU 54 - HA LEU 82 3.64 20 0.29 0.45 +++++++++++++++*++++ # peak 906 # SUP 1.37 Upper HB3 HIS 69 - HB3 PHE 70 4.78 20 0.30 0.39 +++++++++++++++++++* # peak 1506 # SUP 5.76 Upper HB3 LYS+ 67 - HB3 PHE 70 5.50 10 0.10 0.23 + ++ + * ++ +++ # peak 1507 # SUP 1.74 Upper HA PHE 70 - QE PHE 70 4.29 20 0.48 0.53 +++++++*++++++++++++ # peak 1512 # SUP 4.79 Upper HB2 ARG+ 58 - HG2 LYS+ 76 4.90 11 0.11 0.17 + ++ ++ * ++ + + + # peak 1520 # SUP 1.50 Upper HB2 PHE 41 - HN LEU 50 4.82 14 0.14 0.34 +++ ++++ ++ ++ * ++ # peak 1616 # SUP 2.25 Upper HB3 LEU 54 - QB ALA 55 5.35 10 0.11 0.25 ++ + ++* ++ + + # peak 1721 # SUP 5.16 Upper HN GLN 89 - HG2 GLU- 93 5.50 9 0.10 0.38 ++ + *++ ++ + # peak 1839 # SUP 2.17 Upper HA THR 68 - HB3 HIS 69 4.86 20 0.80 0.98 +++*++++++++++++++++ # peak 1892 # SUP 5.29 Upper QE PHE 60 - HN LEU 66 4.80 15 0.15 0.31 + + ++++++++++* ++ # peak 148 # SUP 2.13 Upper QD PHE 60 - HZ PHE 70 5.44 7 0.07 0.17 + *+++ + + # peak 175 # SUP 0.75 Upper HB2 HIS 69 - HZ PHE 70 4.78 20 0.60 0.70 ++++++++++++++++++*+ # peak 181 # SUP 3.47 Angle PSI LYS+ 76 310.00 330.00 17 6.64 8.52 ++++++++++++++ +* + Angle PHI LYS+ 77 285.00 305.00 13 5.11 8.16 +++++++ ++ *+ ++ 28 violated distance constraints. 2 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.93 +/- 0.27 A (0.49..1.69 A) Average heavy atom RMSD to mean : 1.40 +/- 0.30 A (1.04..2.34 A)