Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.96 31 8.8 0.52 0 4.8 0.20 0 57.4 4.53 2 2.29 40 10.4 0.32 1 5.4 0.21 0 66.8 4.65 3 2.31 33 9.9 0.51 0 5.4 0.19 0 62.6 4.37 4 2.67 46 11.8 0.52 0 5.8 0.19 1 72.7 5.74 5 2.68 43 11.8 0.52 1 5.2 0.20 1 72.2 6.77 6 2.69 34 10.3 0.52 2 5.4 0.21 3 85.7 6.65 7 2.90 44 11.6 0.55 1 6.2 0.27 0 56.8 4.32 8 2.93 41 11.5 0.58 0 6.6 0.19 0 69.8 4.64 9 3.18 44 12.0 0.52 3 6.0 0.23 0 82.3 4.71 10 3.26 42 12.4 0.52 2 5.1 0.22 1 60.8 6.64 11 3.33 54 13.4 0.46 1 6.4 0.28 2 72.9 7.53 12 3.40 49 12.5 0.31 1 7.0 0.29 4 98.7 8.35 13 3.42 47 12.8 0.53 2 6.1 0.25 1 72.9 8.31 14 3.47 40 11.4 0.57 3 5.7 0.26 0 73.8 4.96 15 3.50 40 13.5 0.53 2 6.4 0.22 1 86.8 7.29 16 3.55 45 11.9 0.52 4 7.4 0.29 3 78.9 8.23 17 3.61 43 12.3 1.04 0 5.1 0.17 3 72.9 5.80 18 3.71 44 11.8 0.52 3 7.8 0.25 3 81.6 8.76 19 3.73 37 12.4 0.63 4 6.3 0.27 2 70.0 7.27 20 3.81 45 12.6 0.41 4 7.5 0.29 4 89.0 5.61 Ave 3.12 42 11.8 0.53 2 6.1 0.23 1 74.2 6.26 +/- 0.52 5 1.1 0.14 1 0.8 0.04 1 10.6 1.47 Min 1.96 31 8.8 0.31 0 4.8 0.17 0 56.8 4.32 Max 3.81 54 13.5 1.04 4 7.8 0.29 4 98.7 8.76 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 LYS+ 111 - HN LYS+ 112 4.22 14 0.12 0.19 +++ +++ ++ * + ++++ # peak 556 # SUP 5.34 Upper HN LEU 123 - HG LEU 123 3.66 10 0.10 0.28 ++ ++++ +* + + # peak 596 # SUP 5.52 Upper HN LYS+ 121 - QD1 LEU 123 4.31 6 0.06 0.25 +++ ++* # peak 612 # SUP 2.21 Upper HG LEU 104 - HN ASP- 105 4.66 8 0.08 0.24 ++ *+++ + + # peak 644 # SUP 6.63 Upper QD1 ILE 89 - HN MET 96 4.61 16 0.13 0.21 ++ ++++++ ++ +*+++ + # peak 726 # SUP 0.75 Upper HN LYS+ 102 - HG2 LYS+ 102 3.87 6 0.07 0.29 +*++ + + # peak 753 # SUP 4.41 Upper HN TRP 87 - QD1 ILE 89 4.40 9 0.09 0.15 + + + + *++++ # peak 774 # SUP 2.28 Upper HB VAL 83 - HN ALA 84 3.45 8 0.08 0.33 + + + +*+ + + # peak 784 # SUP 5.08 Upper QD2 LEU 73 - HN LYS+ 74 3.94 16 0.15 0.26 ++++++ *+++ ++++++ # peak 837 # SUP 5.93 Upper HN LEU 71 - QD1 LEU 71 4.04 6 0.06 0.20 + + + +*+ # peak 856 # SUP 5.17 Upper HN LEU 67 - QD1 LEU 67 4.15 7 0.09 0.32 + + + + + * + # peak 878 # SUP 3.71 Upper HN LYS+ 66 - QG LYS+ 66 3.53 8 0.08 0.24 + + +*+ + + + # peak 883 # SUP 4.52 Upper QD2 LEU 63 - HN ALA 64 4.35 14 0.15 0.31 ++ + + ++ *++++++ + # peak 898 # SUP 5.89 Upper HN LEU 63 - HG LEU 63 3.42 6 0.10 0.63 ++ + + + * # peak 906 # SUP 7.61 Upper HN CYS 50 - HN CYS 53 4.94 7 0.10 0.41 *+++ ++ + # peak 973 # SUP 0.75 Upper HN THR 39 - QG2 THR 39 3.57 15 0.11 0.14 ++++++*+ ++ +++ ++ # peak 1045 # SUP 3.20 Upper HN GLU- 29 - HB2 GLU- 29 3.34 19 0.12 0.15 ++++++++++ *++++++++ # peak 1084 # SUP 4.41 Upper HN ASN 28 - HG3 GLU- 29 4.81 13 0.11 0.19 + ++ + ++* ++++++ # peak 1127 # SUP 2.58 Upper HN TRP 27 - QG2 VAL 75 4.66 8 0.09 0.18 + + + +* + ++ # peak 1137 # SUP 0.53 Upper HA GLU- 29 - HG2 GLU- 29 3.06 13 0.33 0.53 + ++++ +++ +++*+ # peak 195 # SUP 4.48 Upper HA LEU 73 - QD2 LEU 73 3.12 8 0.13 0.33 + + + * + + ++ # peak 831 # SUP 5.89 Upper HB3 LEU 73 - QD2 LEU 73 3.10 8 0.04 0.11 + + + * + + ++ # peak 849 # SUP 5.89 Upper HB2 GLU- 100 - HG2 GLU- 100 2.88 17 0.14 0.17 +++++++++ + *++++++ # peak 1201 # SUP 3.25 Upper HA ILE 119 - QD1 ILE 119 3.49 20 0.18 0.21 +++++++++++*++++++++ # peak 1502 # SUP 5.70 Upper HA LEU 123 - QD1 LEU 123 3.03 9 0.13 0.49 + ++ +*+ +++ # peak 1580 # SUP 6.04 Upper HA LEU 123 - QD2 LEU 123 3.03 8 0.10 0.33 + *+ + + +++ # peak 1581 # SUP 4.72 Upper HA PHE 45 - HB VAL 75 3.89 7 0.07 0.24 ++ + ++ +* # peak 2231 # SUP 0.75 Upper HN VAL 75 - HB VAL 75 3.45 7 0.09 0.28 ++ * ++ ++ # peak 2234 # SUP 4.39 Upper QG1 VAL 75 - HN ASP- 76 3.61 7 0.11 0.41 ++ + ++ +* # peak 2238 # SUP 4.97 Upper HB3 TRP 27 - HN ASN 28 3.98 12 0.10 0.14 + +++ + ++ +*++ + # peak 2431 # SUP 5.76 Upper HA GLU- 29 - HN GLN 30 3.36 20 0.21 0.23 ++++*+++++++++++++++ # peak 2441 # SUP 5.62 Upper HG3 GLN 30 - HE21 GLN 30 3.98 20 0.16 0.18 ++++*+++++++++++++++ # peak 2452 # SUP 3.55 Upper HB2 TRP 49 - HD1 TRP 49 3.69 20 0.22 0.24 +*++++++++++++++++++ # peak 2622 # SUP 4.70 Upper QB ALA 47 - QB CYS 50 3.79 8 0.07 0.16 * + + + ++ ++ # peak 2627 # SUP 3.60 Upper QG1 VAL 70 - HZ PHE 72 4.04 6 0.10 0.32 * + ++ + + # peak 2864 # SUP 2.89 Upper HN LEU 71 - QD2 LEU 71 4.10 6 0.06 0.18 + + * + ++ # peak 2873 # SUP 5.85 Upper HA GLU- 79 - HN LEU 80 3.47 19 0.15 0.18 +++++++++++++++* +++ # peak 2914 # SUP 5.08 Upper HB3 PHE 95 - QG2 VAL 107 4.16 19 0.17 0.34 +++++++++ +++++*++++ # peak 3039 # SUP 1.74 Upper QD1 LEU 63 - HB3 PHE 95 3.92 6 0.06 0.13 + + ++ + * # peak 3040 # SUP 0.98 Upper HA LEU 98 - HN ASP- 105 4.17 19 0.15 0.19 ++++++++++++++++++* # peak 3077 # SUP 3.56 Upper HA GLU- 100 - HN GLY 101 3.50 12 0.08 0.14 ++ +++ ++ *+ +++ # peak 3098 # SUP 3.86 Upper HA LYS+ 102 - HB ILE 103 4.35 11 0.11 0.31 + + + + ++ + + +*+ # peak 3132 # SUP 4.68 Upper HN LEU 123 - HB3 LEU 123 3.38 6 0.07 0.15 + ++ + * + # peak 3350 # SUP 5.51 Upper QB ALA 47 - HZ2 TRP 49 4.11 10 0.09 0.16 + ++ *++ + ++ + # peak 119 # SUP 2.03 Upper QD PHE 60 - QB ALA 64 3.64 6 0.09 0.40 ++++ + * # peak 139 # SUP 1.85 Upper QD PHE 59 - HA ILE 119 4.29 17 0.15 0.32 +++++ +++++++ ++++ * # peak 150 # SUP 1.50 Upper QD PHE 60 - HB3 PHE 72 4.55 9 0.09 0.21 + * ++ + + + + + # peak 173 # SUP 2.31 Upper QD1 LEU 67 - QD PHE 72 4.42 11 0.11 0.23 + ++++ *+++ + + # peak 186 # SUP 1.50 Upper HA TRP 49 - HE3 TRP 49 4.61 8 0.09 0.19 + * +++ ++ + # peak 231 # SUP 2.70 Upper QG2 THR 118 - HD2 HIS 122 3.09 7 0.07 0.21 + + +++ + * # peak 258 # SUP 0.96 Angle PSI SER 48 322.00 342.00 10 4.59 7.82 ++ ++* + ++++ 50 violated distance constraints. 1 violated angle constraint. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.49 +/- 0.09 A (0.39..0.76 A) Average heavy atom RMSD to mean : 0.93 +/- 0.10 A (0.81..1.25 A)