Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.10 28 9.2 0.40 0 4.5 0.20 4 120.3 27.36 2 4.42 35 9.7 0.39 2 4.8 0.23 5 120.5 27.83 3 4.50 31 9.3 0.57 2 4.7 0.25 4 115.4 28.21 4 4.55 36 9.8 0.34 2 5.4 0.29 4 121.4 27.95 5 4.72 41 10.1 0.38 2 4.8 0.23 4 130.6 29.63 6 4.73 37 10.4 0.34 2 5.4 0.27 4 127.3 28.65 7 4.89 35 10.5 0.39 3 6.7 0.28 4 107.0 27.86 8 4.90 38 11.1 0.35 2 5.7 0.28 4 134.6 27.69 9 5.07 37 11.2 0.41 1 5.3 0.20 4 131.2 29.06 10 5.09 39 12.0 0.49 1 5.9 0.20 4 134.3 28.15 11 5.12 37 10.7 0.39 2 5.9 0.27 4 134.8 28.79 12 5.14 28 8.0 0.46 1 5.1 0.31 3 134.6 27.76 13 5.17 37 10.5 0.53 2 6.4 0.27 4 136.3 29.21 14 5.27 35 9.4 0.41 4 5.1 0.28 4 130.8 29.03 15 5.31 39 12.2 0.60 2 5.4 0.21 4 126.6 27.71 16 5.31 27 8.9 0.39 4 5.7 0.28 4 137.6 28.88 17 5.51 31 9.5 0.43 3 5.1 0.31 3 137.2 28.79 18 5.54 34 10.9 0.68 3 6.4 0.32 3 142.5 28.73 19 5.58 41 11.4 0.70 3 6.1 0.23 5 126.0 28.05 20 5.74 41 11.9 0.37 2 6.1 0.26 5 138.4 29.40 Ave 5.03 35 10.3 0.45 2 5.5 0.26 4 129.4 28.44 +/- 0.42 4 1.1 0.11 1 0.6 0.04 1 8.6 0.64 Min 4.10 27 8.0 0.34 0 4.5 0.20 3 107.0 27.36 Max 5.74 41 12.2 0.70 4 6.7 0.32 5 142.5 29.63 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 ILE 103 - HN LEU 104 4.55 13 0.10 0.12 +++*++ + ++++ ++ # peak 535 # SUP 6.74 Upper HN LYS+ 111 - HN LYS+ 112 4.19 18 0.15 0.20 ++++ ++++++ ++++*+++ # peak 556 # SUP 5.34 Upper HN LEU 123 - HG LEU 123 3.63 9 0.10 0.21 *++ + + + + ++ # peak 596 # SUP 5.82 Upper HN ILE 103 - HG13 ILE 103 4.05 8 0.07 0.15 ++ +++ *+ + # peak 635 # SUP 6.25 Upper HB VAL 41 - HN LEU 98 4.15 8 0.07 0.17 ++ ++* ++ + # peak 708 # SUP 4.17 HN LEU 98 - HG12 ILE 103 # SUP 2.22 Upper QG2 ILE 89 - HN THR 94 4.67 16 0.26 0.39 +++++++++++ + + *++ # peak 737 # SUP 0.75 Upper QD1 ILE 89 - HN GLN 90 4.53 18 0.18 0.28 +++++++++*+++ ++ +++ # peak 760 # SUP 5.88 Upper QD2 LEU 73 - HN LYS+ 74 3.90 14 0.18 0.39 ++ + ++*+++ ++++ + # peak 837 # SUP 5.95 Upper HN PHE 45 - QD1 ILE 89 4.47 15 0.13 0.23 +++++++++++ + + +* # peak 970 # SUP 1.09 Upper HN ASP- 44 - HB2 LEU 73 4.66 9 0.09 0.26 + +++ ++ + + * # peak 1005 # SUP 3.07 Upper QD1 LEU 40 - HN VAL 42 4.66 6 0.07 0.23 ++ + * + + # peak 1021 # SUP 0.96 Upper HG LEU 40 - HN VAL 41 3.77 8 0.08 0.41 ++ ++*+ + + # peak 1027 # SUP 3.76 Upper HN ASP- 44 - QD PHE 60 4.65 6 0.08 0.28 + + ++ + * # peak 1209 # SUP 0.75 Upper QG2 ILE 89 - HN ALA 91 3.71 16 0.24 0.40 *++++++++++ + + +++ # peak 1231 # SUP 1.93 Upper HN LYS+ 81 - QB ALA 84 4.29 18 0.19 0.33 +++++++++++++++ +*+ # peak 1233 # SUP 0.75 Upper HN ILE 89 - QD1 ILE 89 3.84 16 0.17 0.26 +++++++++++ + + ++* # peak 1234 # SUP 5.88 Upper HA ASP- 78 - HN LEU 80 4.15 7 0.11 0.33 + + ++ + +* # peak 1304 # SUP 2.74 HA THR 23 - HN LEU 80 # SUP 0.64 Upper HA GLU- 29 - HB2 GLU- 29 2.88 19 0.12 0.14 +*+++++++ ++++++++++ # peak 193 # SUP 4.84 Upper HG3 LYS+ 33 - QD LYS+ 33 2.40 8 0.06 0.17 *+ + ++ + ++ # peak 291 # SUP 4.54 Upper HA LEU 73 - QD2 LEU 73 3.11 9 0.14 0.33 + +* ++ +++ + # peak 831 # SUP 5.87 Upper HA LYS+ 74 - HG3 LYS+ 74 3.23 14 0.13 0.21 *++ +++++++ ++ ++ # peak 855 # SUP 5.57 HA LYS+ 74 - HB VAL 75 # SUP 5.02 Upper HB2 GLU- 100 - HG2 GLU- 100 2.86 18 0.16 0.19 ++++++*+++++++ ++++ # peak 1201 # SUP 3.25 Upper HB3 GLU- 100 - HG2 GLU- 100 2.59 8 0.09 0.24 * ++ + +++ + # peak 1205 # SUP 3.25 Upper HA LEU 115 - QD2 LEU 115 3.22 8 0.07 0.24 * + + + + + ++ # peak 1477 # SUP 7.58 Upper HA ILE 119 - QD1 ILE 119 3.47 20 0.17 0.26 +++++*++++++++++++++ # peak 1502 # SUP 5.88 Upper HB3 MET 92 - HB3 PRO 93 3.59 7 0.09 0.31 + + * + ++ + # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HG3 GLN 30 - HE21 GLN 30 3.96 17 0.16 0.20 +++++++++ + ++*++++ # peak 2452 # SUP 3.70 Upper QG2 ILE 56 - HA ALA 110 3.52 6 0.07 0.13 * + + ++ + # peak 2494 # SUP 0.75 HA PHE 55 - QG2 ILE 56 # SUP 3.53 Upper QG1 VAL 42 - QD PHE 60 3.19 6 0.08 0.24 +++ * + + # peak 2587 # SUP 2.00 Upper QB ALA 84 - HA SER 85 3.45 8 0.07 0.16 + ++ *+ + + + # peak 2747 # SUP 0.02 HB THR 77 - QB ALA 84 # SUP 0.02 QB ALA 84 - HA ASP- 86 # SUP 0.02 Upper QG1 VAL 70 - HZ PHE 72 4.01 6 0.06 0.18 +++ + * + # peak 2864 # SUP 2.00 QG1 VAL 70 - QD PHE 72 # SUP 2.77 Upper QG GLU- 79 - HN LEU 80 3.83 6 0.05 0.25 * + ++ + + # peak 2913 # SUP 5.08 Upper HA GLU- 79 - HN LEU 80 3.45 7 0.05 0.19 + + ++ + *+ # peak 2914 # SUP 5.44 Upper QB ALA 84 - HG13 ILE 89 3.98 16 0.17 0.26 +++++++++++ + + +*+ # peak 2937 # SUP 3.44 Upper HA GLU- 100 - HN GLY 101 3.48 10 0.08 0.16 ++ ++ + +++ *+ # peak 3098 # SUP 3.86 Upper HN ILE 119 - QD1 ILE 119 3.86 6 0.06 0.14 ++ + + + * # peak 3327 # SUP 6.92 Upper HN LEU 80 - HB2 LEU 80 3.81 8 0.07 0.17 ++ *+ +++ + # peak 3360 # SUP 6.32 Upper QD PHE 60 - QB ALA 64 3.59 6 0.08 0.25 +++ + *+ # peak 139 # SUP 0.93 Upper QD PHE 59 - HA ILE 119 4.24 19 0.15 0.32 ++++++ +++++*+++++++ # peak 150 # SUP 1.50 Upper QD1 LEU 67 - QD PHE 72 4.37 8 0.10 0.33 ++ + ++ ++ * # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.40 6 0.06 0.22 + + + * + + # peak 187 # SUP 5.28 Angle PHI ALA 91 230.00 276.00 14 5.16 7.75 *+++++++++ + + ++ Angle PSI ALA 91 120.00 154.00 20 28.44 29.63 ++++*+++++++++++++++ Angle PHI MET 92 226.00 270.00 20 23.52 27.15 ++++++++++++++++*+++ Angle PSI PRO 93 128.00 154.00 18 9.16 12.46 +++++++++++ ++++ *++ 41 violated distance constraints. 4 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.02 +/- 0.20 A (0.64..1.37 A) Average heavy atom RMSD to mean : 1.34 +/- 0.18 A (1.03..1.67 A)