Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.07 23 8.9 0.83 2 4.4 0.25 3 80.8 10.30 2 4.23 26 9.1 0.81 1 5.4 0.24 2 66.8 8.82 3 4.38 25 8.9 0.83 2 5.1 0.23 3 70.2 9.89 4 4.44 32 10.1 0.78 2 4.9 0.21 4 85.4 7.45 5 4.60 27 9.2 0.77 3 5.7 0.33 3 85.3 12.39 6 4.62 23 9.1 0.82 4 6.3 0.27 2 63.3 9.71 7 4.70 24 8.6 0.82 4 5.7 0.28 4 72.6 12.27 8 4.72 31 10.0 0.90 2 4.7 0.24 3 71.4 10.13 9 4.74 33 10.3 0.77 1 6.7 0.25 2 74.6 9.54 10 4.78 30 9.4 0.91 4 5.6 0.29 2 76.0 7.50 11 4.86 24 9.3 0.86 2 5.1 0.25 3 80.8 14.31 12 4.99 30 9.8 0.87 1 5.1 0.27 3 82.7 13.15 13 5.02 36 9.9 0.92 3 5.9 0.26 3 76.6 6.48 14 5.04 28 9.7 0.82 3 6.1 0.32 3 90.8 13.01 15 5.17 36 11.0 0.81 3 6.1 0.32 3 71.8 6.79 16 5.18 33 10.6 0.84 1 6.7 0.24 2 68.8 7.52 17 5.20 31 10.5 0.85 4 6.3 0.24 4 75.7 9.84 18 5.22 36 10.7 0.87 3 7.8 0.26 2 75.8 7.52 19 5.22 29 10.4 0.75 3 6.3 0.29 2 94.0 11.79 20 5.24 29 9.7 0.96 5 6.4 0.27 2 79.0 5.96 Ave 4.82 29 9.7 0.84 3 5.8 0.27 3 77.1 9.72 +/- 0.35 4 0.7 0.05 1 0.8 0.03 1 7.7 2.41 Min 4.07 23 8.6 0.75 1 4.4 0.21 2 63.3 5.96 Max 5.24 36 11.0 0.96 5 7.8 0.33 4 94.0 14.31 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 TYR 87 - HB3 GLU- 91 4.33 7 0.11 0.44 ++ +++ + * # peak 267 # SUP 2.85 Upper HG3 PRO 37 - HN GLU- 40 4.14 18 0.17 0.25 ++++++++++*++++ +++ # peak 272 # SUP 1.55 Upper HG LEU 79 - HN LYS+ 80 5.06 8 0.06 0.21 ++ + + +*+ + # peak 550 # SUP 7.82 Upper HN LEU 79 - HG LEU 79 4.25 12 0.13 0.25 +++ ++ + +* ++++ # peak 585 # SUP 7.67 Upper HN ARG+ 58 - HG2 LYS+ 76 5.26 14 0.16 0.34 ++ + +++*+++++ ++ # peak 657 # SUP 1.50 Upper HN ARG+ 52 - HB2 PHE 60 5.06 18 0.15 0.26 +++++++*++++++++ + + # peak 745 # SUP 3.07 Upper HN CYS 53 - QB ALA 57 4.74 11 0.10 0.21 + + + +++ + *++ + # peak 755 # SUP 4.19 Upper HN GLU- 91 - HG2 GLU- 93 4.61 11 0.12 0.38 +++++ ++ * +++ # peak 941 # SUP 1.13 Upper HB3 LEU 45 - HN GLY 48 5.50 6 0.05 0.20 *+ + + + + # peak 1478 # SUP 4.29 Upper HB3 PRO 37 - HD2 PRO 43 4.32 8 0.08 0.20 +++ * ++ + + # peak 398 # SUP 4.71 Upper HB3 PRO 37 - HD3 PRO 43 4.30 10 0.12 0.37 + ++ + + + +*++ # peak 408 # SUP 2.96 Upper HB2 LEU 82 - HA SER 83 4.00 10 0.10 0.22 + + + + ++ ++ *+ # peak 490 # SUP 3.27 Upper HA LEU 79 - HB2 LYS+ 80 4.70 20 0.78 0.84 +++++++++++++++*++++ # peak 635 # SUP 5.12 Upper HD2 PRO 37 - HG3 PRO 43 3.44 6 0.09 0.18 + + * ++ + # peak 762 # SUP 3.20 Upper HA LEU 54 - HB3 LEU 66 4.39 20 0.50 0.66 ++++++++++++*+++++++ # peak 1349 # SUP 5.21 Upper HB3 HIS 69 - HB3 PHE 70 4.70 20 0.45 0.66 ++++++++++++++++++*+ # peak 1506 # SUP 6.03 Upper HA PHE 70 - QE PHE 70 4.22 20 0.30 0.45 +++++++++*++++++++++ # peak 1512 # SUP 5.13 Upper HB2 ARG+ 58 - HG2 LYS+ 76 4.81 15 0.15 0.27 +++++++++ + ++ +*+ # peak 1520 # SUP 1.50 Upper HN GLU- 40 - HB3 PHE 41 5.28 7 0.07 0.21 ++ + + * ++ # peak 1618 # SUP 1.87 Upper QB ALA 55 - HB3 LEU 66 5.26 13 0.13 0.25 + +* + +++++++ ++ # peak 1721 # SUP 3.54 Upper HA THR 68 - HG2 ARG+ 71 5.16 8 0.10 0.25 * + + + ++ + + # peak 1881 # SUP 2.49 Upper HA THR 68 - HB3 HIS 69 4.82 20 0.84 0.96 +++++++++++++++++++* # peak 1892 # SUP 5.38 Upper HG LEU 66 - QD PHE 70 4.78 20 0.47 0.65 +++++++*++++++++++++ # peak 1902 # SUP 3.51 Upper HA ARG+ 58 - HG LEU 79 4.92 7 0.09 0.17 + *++ + ++ # peak 1953 # SUP 1.46 Upper HA SER 63 - HB3 LEU 66 4.57 15 0.13 0.31 ++ + + ++++++++*++ # peak 1965 # SUP 3.94 Upper HB3 HIS 51 - HG LEU 66 5.12 10 0.11 0.18 + ++ +++++* + # peak 2031 # SUP 1.50 Upper QB ALA 57 - QD TYR 59 4.86 20 0.25 0.36 ++++++++++++++++*+++ # peak 91 # SUP 1.48 Upper QD PHE 60 - HB3 LEU 66 5.50 12 0.13 0.24 + +++* ++ + ++++ # peak 110 # SUP 1.11 Upper HN LEU 66 - QE PHE 70 4.64 20 0.40 0.49 +++*++++++++++++++++ # peak 166 # SUP 3.66 Upper HA LYS+ 67 - HZ PHE 70 5.50 17 0.26 0.41 ++++++++* ++ ++++++ # peak 178 # SUP 4.19 Upper HD2 ARG+ 52 - QE TYR 59 4.77 6 0.06 0.13 + +* + + + # peak 222 # SUP 3.75 Angle PHI ALA 55 283.00 303.00 17 8.81 14.31 +++++++++ *+ ++++++ Angle PHI ARG+ 58 210.00 254.00 20 8.78 12.32 +++++++++++++*++++++ Angle PHI TYR 59 206.00 254.00 8 3.91 6.49 + + ++ + +*+ 31 violated distance constraints. 3 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.87 +/- 0.36 A (0.46..2.04 A) Average heavy atom RMSD to mean : 1.39 +/- 0.31 A (1.01..2.52 A)