Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.47 19 4.5 0.29 0 3.9 0.15 1 64.8 5.31 2 1.58 15 4.6 0.34 0 4.0 0.17 2 53.0 7.57 3 1.59 16 4.3 0.35 0 4.5 0.15 2 51.2 7.01 4 1.70 17 5.2 0.34 0 4.2 0.14 3 59.8 7.24 5 1.75 24 5.7 0.32 0 3.8 0.18 2 66.6 6.98 6 1.80 16 5.3 0.48 0 4.1 0.15 2 58.2 6.33 7 1.89 20 5.3 0.38 0 5.0 0.18 0 49.0 4.91 8 1.96 20 5.3 0.37 2 4.7 0.23 0 58.3 4.91 9 2.03 19 5.6 0.44 0 4.4 0.19 3 68.7 6.68 10 2.03 19 5.8 0.50 1 4.1 0.23 1 48.6 5.37 11 2.04 19 5.0 0.37 1 4.8 0.24 5 72.6 7.36 12 2.05 23 5.7 0.37 0 4.8 0.18 4 66.4 7.31 13 2.07 20 5.6 0.47 0 5.0 0.17 2 58.7 6.24 14 2.12 27 6.6 0.34 0 4.9 0.19 3 59.0 7.82 15 2.19 21 5.5 0.32 2 5.2 0.23 2 62.8 5.67 16 2.23 23 6.7 0.51 0 4.7 0.18 3 69.6 5.50 17 2.24 18 5.7 0.44 0 5.1 0.19 3 54.6 6.23 18 2.24 22 5.9 0.49 0 4.7 0.19 2 66.3 5.87 19 2.25 19 5.5 0.34 1 5.3 0.21 4 68.5 6.59 20 2.30 24 6.7 0.51 1 5.4 0.20 1 58.0 6.11 Ave 1.98 20 5.5 0.40 0 4.6 0.19 2 60.7 6.35 +/- 0.25 3 0.6 0.07 1 0.5 0.03 1 6.9 0.87 Min 1.47 15 4.3 0.29 0 3.8 0.14 0 48.6 4.91 Max 2.30 27 6.7 0.51 2 5.4 0.24 5 72.6 7.82 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 ALA 92 - HA GLU- 93 3.74 13 0.12 0.20 + + ++*++ +++ +++ # peak 50 # SUP 2.31 Upper HN HIS 75 - HB3 LYS+ 76 4.04 20 0.29 0.37 ++++++++++++*+++++++ # peak 519 # SUP 3.68 Upper HN LEU 79 - HG2 LYS+ 80 4.27 20 0.31 0.39 +++++++++*++++++++++ # peak 588 # SUP 4.30 Upper HN GLU- 91 - HG2 GLU- 93 4.52 15 0.18 0.33 + + +++++++*+++ ++ # peak 941 # SUP 0.99 Upper HB3 PRO 37 - HA GLU- 40 4.40 10 0.14 0.44 +++ ++*+ ++ + # peak 276 # SUP 1.42 Upper HB3 HIS 69 - HB3 PHE 70 5.17 20 0.18 0.24 *+++++++++++++++++++ # peak 1506 # SUP 6.43 Upper HA PHE 70 - QE PHE 70 4.26 20 0.25 0.29 +*++++++++++++++++++ # peak 1512 # SUP 5.39 Upper HA PHE 60 - HB ILE 61 5.50 13 0.11 0.17 ++ +++++ +++ + +* # peak 1577 # SUP 6.30 Upper HG LEU 66 - HA LYS+ 67 5.50 11 0.10 0.23 ++ +++ + + * +++ # peak 1647 # SUP 7.27 Upper HG LEU 54 - HA LEU 82 4.11 6 0.09 0.20 + + + + + * # peak 1682 # SUP 1.50 Upper HB2 ASP- 42 - QD1 LEU 45 5.04 9 0.09 0.33 +++ + +++ +* # peak 1702 # SUP 5.31 Upper HG3 ARG+ 78 - HG LEU 82 5.50 10 0.11 0.24 + +++ ++ + + + * # peak 1734 # SUP 1.73 Upper HA THR 68 - HB3 HIS 69 5.28 20 0.33 0.40 +++++++++++++++++*++ # peak 1892 # SUP 5.29 Upper HA CYS 53 - QD1 LEU 66 5.47 20 0.18 0.23 +++++++++*++++++++++ # peak 1899 # SUP 2.25 Upper HG3 ARG+ 52 - HB2 LEU 79 4.59 12 0.12 0.28 + +++++* ++++ + # peak 1957 # SUP 1.43 Upper HB2 CYS 53 - HB3 LEU 54 5.40 19 0.21 0.28 *+++++++ +++++++++++ # peak 2233 # SUP 4.44 Upper HE1 HIS 69 - HB2 LEU 79 4.33 6 0.07 0.19 + + + * + + # peak 44 # SUP 1.50 Upper HB3 HIS 69 - HZ PHE 70 4.87 19 0.17 0.23 +++*++++++ +++++++++ # peak 179 # SUP 3.73 Angle PSI LEU 79 310.00 330.00 11 4.61 7.82 ++++ + +++* + + Angle PHI LYS+ 80 286.00 306.00 12 5.16 7.31 +++++ ++ * + +++ 18 violated distance constraints. 2 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.62 +/- 0.26 A (0.38..1.22 A) Average heavy atom RMSD to mean : 1.14 +/- 0.24 A (0.84..1.71 A)