Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.90 31 9.4 0.34 0 5.0 0.19 4 134.6 24.42 2 4.09 33 10.4 0.45 2 4.7 0.23 4 134.7 23.96 3 4.67 43 12.4 0.43 0 4.7 0.17 4 118.6 25.96 4 4.78 40 11.2 0.44 3 6.3 0.25 5 141.6 24.83 5 4.96 48 13.3 0.43 0 5.8 0.14 4 141.6 24.73 6 4.96 34 11.2 0.69 2 4.8 0.26 5 141.6 23.88 7 4.96 39 11.8 0.44 1 6.6 0.21 6 153.5 24.23 8 5.04 42 11.4 0.53 2 6.3 0.21 5 146.8 25.22 9 5.20 43 12.8 0.42 2 6.1 0.22 5 168.9 25.15 10 5.24 48 13.0 0.53 0 6.0 0.19 5 150.1 26.71 11 5.43 47 13.1 0.36 0 6.7 0.20 6 160.4 24.93 12 5.54 47 13.3 0.41 2 6.1 0.29 6 168.4 24.99 13 5.68 31 9.8 0.48 0 4.8 0.19 3 126.0 31.83 14 5.78 37 10.5 0.43 0 4.9 0.19 5 137.2 32.62 15 6.06 40 11.4 0.50 1 5.3 0.31 3 131.7 30.77 16 6.08 43 11.5 0.65 3 6.6 0.29 3 147.8 28.20 17 6.13 38 11.4 0.48 0 5.5 0.19 4 139.9 32.62 18 6.15 51 14.5 0.52 2 7.9 0.22 4 164.4 24.61 19 6.20 38 11.7 0.49 2 5.6 0.21 5 149.8 32.14 20 6.23 47 13.9 0.77 4 8.0 0.29 4 154.3 24.31 Ave 5.36 41 11.9 0.49 1 5.9 0.22 5 145.6 26.80 +/- 0.68 6 1.3 0.10 1 1.0 0.04 1 13.3 3.16 Min 3.90 31 9.4 0.34 0 4.7 0.14 3 118.6 23.88 Max 6.23 51 14.5 0.77 4 8.0 0.31 6 168.9 32.62 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 HA TRP 87 - HN ILE 89 4.40 12 0.11 0.17 +++++ ++++* + + # peak 494 # SUP 0.84 Upper HN ILE 103 - HN LEU 104 4.54 9 0.08 0.13 + ++ + ++++ * # peak 535 # SUP 6.75 Upper HN LYS+ 111 - HN LYS+ 112 4.18 16 0.16 0.24 ++++ ++ +++ +*+++++ # peak 556 # SUP 5.34 Upper QG2 ILE 89 - HN THR 94 4.66 14 0.12 0.21 +++*++++++++ + + # peak 737 # SUP 0.75 Upper QD1 ILE 89 - HN GLN 90 4.51 14 0.13 0.25 ++*+++++++++ + + # peak 760 # SUP 5.87 Upper HG LEU 71 - HN PHE 72 4.30 6 0.07 0.20 * + + + + + # peak 849 # SUP 0.02 HG13 ILE 19 - HN PHE 72 # SUP 0.02 QG2 THR 39 - HN PHE 72 # SUP 0.02 Upper HG LEU 63 - HN ALA 64 4.75 8 0.10 0.27 ++ + +* ++ + # peak 896 # SUP 6.89 Upper HN LEU 63 - HG LEU 63 3.38 11 0.11 0.30 ++ ++ +++ *+ ++ # peak 906 # SUP 7.60 Upper HN CYS 50 - HN CYS 53 4.89 7 0.09 0.28 +* + +++ + # peak 973 # SUP 0.75 Upper HN CYS 21 - QD2 LEU 73 4.56 8 0.09 0.14 + + + + + *++ # peak 1169 # SUP 1.31 QD1 ILE 19 - HN CYS 21 # SUP 0.85 Upper QG2 ILE 89 - HN ALA 91 3.70 14 0.13 0.26 +++++++++++* + + # peak 1231 # SUP 2.97 Upper HN LYS+ 81 - QB ALA 84 4.28 15 0.15 0.22 ++++++++++++ + + * # peak 1233 # SUP 0.75 Upper HB3 PHE 59 - HN PHE 60 3.78 7 0.07 0.18 *+++ + + + # peak 1275 # SUP 4.00 Upper HB ILE 19 - QD1 ILE 19 2.89 19 0.14 0.18 +++++++++++++++* +++ # peak 94 # SUP 4.06 Upper HA VAL 24 - QG1 VAL 24 3.08 8 0.06 0.13 + + + ++ + * + # peak 137 # SUP 3.41 Upper HA GLU- 29 - HB2 GLU- 29 2.84 19 0.14 0.17 +++ ++*+++++++++++++ # peak 193 # SUP 4.90 Upper HB3 LEU 63 - QD2 LEU 63 3.09 8 0.05 0.13 ++ + +* ++ + # peak 671 # SUP 5.97 Upper HA LEU 73 - QD2 LEU 73 3.26 8 0.07 0.21 +* + + + +++ # peak 847 # SUP 5.90 Upper HB2 LYS+ 74 - QE LYS+ 74 3.32 6 0.05 0.14 + +* + ++ # peak 883 # SUP 4.62 Upper HA LEU 80 - QD1 LEU 80 3.60 8 0.06 0.17 +* ++ ++ + + # peak 946 # SUP 5.59 Upper HB2 GLU- 100 - HG2 GLU- 100 2.83 15 0.17 0.22 + + + ++++++ +*+ +++ # peak 1201 # SUP 3.24 Upper HA VAL 108 - QG2 VAL 108 3.05 7 0.05 0.16 + + + + ++* # peak 1349 # SUP 3.30 Upper HA ILE 119 - QD1 ILE 119 3.43 19 0.19 0.25 ++++++ ++++++++++*++ # peak 1502 # SUP 5.86 Upper HB3 LEU 123 - QD1 LEU 123 2.85 6 0.08 0.31 + + ++ * + # peak 1602 # SUP 5.75 Upper HB3 MET 92 - HB3 PRO 93 3.55 8 0.09 0.21 + + +++++ * # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HG3 GLN 30 - HE21 GLN 30 3.91 14 0.17 0.25 ++* ++ ++ ++++++ + # peak 2452 # SUP 3.63 Upper QG2 ILE 56 - HA ALA 110 3.48 11 0.10 0.21 ++ ++ + + +*+++ # peak 2494 # SUP 0.74 HA PHE 55 - QG2 ILE 56 # SUP 3.53 Upper HA LEU 40 - QD1 LEU 40 3.91 8 0.06 0.14 ++ * ++ + ++ # peak 2544 # SUP 4.66 Upper QD1 ILE 56 - HE21 GLN 116 3.97 14 0.16 0.33 + ++ ++++*++ ++++ # peak 2694 # SUP 0.02 QD1 ILE 56 - HN ALA 57 # SUP 0.02 Upper HN LEU 63 - QD1 LEU 63 3.76 8 0.06 0.16 +* + ++ ++ + # peak 2779 # SUP 6.58 Upper QG1 VAL 70 - HZ PHE 72 3.96 7 0.07 0.14 +*+ ++ + + # peak 2864 # SUP 2.91 QG1 VAL 70 - QD PHE 72 # SUP 2.00 Upper QD2 LEU 73 - HN LYS+ 74 4.09 8 0.08 0.25 ++ + + + *++ # peak 2897 # SUP 6.07 Upper HA GLU- 79 - HN LEU 80 3.41 20 0.23 0.24 +++++++++++++++++*++ # peak 2914 # SUP 5.07 Upper QB ALA 84 - HG13 ILE 89 3.94 15 0.17 0.31 +++++++++++* + + + # peak 2937 # SUP 2.96 Upper HA ILE 89 - HN ALA 91 4.09 14 0.23 0.37 +++++++++++* + + # peak 2960 # SUP 2.49 Upper QB ALA 84 - QG2 ILE 89 3.55 7 0.06 0.15 ++*+++ + # peak 2970 # SUP 1.31 QB ALA 88 - QG2 ILE 89 # SUP 3.73 Upper QG2 ILE 89 - HB THR 94 3.46 6 0.11 0.45 ++++* + # peak 3022 # SUP 2.00 Upper QD1 LEU 63 - HB3 PHE 95 3.85 7 0.08 0.19 +++ + * + + # peak 3040 # SUP 0.96 Upper QD1 ILE 89 - QG2 THR 94 3.24 10 0.11 0.20 + +++ +++++ * # peak 3044 # SUP 0.75 Upper QG2 VAL 107 - QB GLU- 114 3.08 7 0.12 0.43 + * + ++ ++ # peak 3180 # SUP 1.50 Upper QG1 VAL 107 - HA LEU 115 3.41 6 0.08 0.33 + + + + +* # peak 3186 # SUP 0.73 QG1 VAL 107 - HA GLU- 114 # SUP 0.98 Upper HN LEU 115 - HG LEU 115 3.98 12 0.23 0.46 ++++++ +++ + +* # peak 3254 # SUP 7.40 Upper HN ILE 119 - QD1 ILE 119 3.82 10 0.09 0.17 + + + + +++*+ + # peak 3327 # SUP 6.94 Upper QD PHE 60 - QB ALA 64 3.59 6 0.06 0.23 *+ + + ++ # peak 139 # SUP 1.75 Upper QD PHE 97 - QG1 VAL 107 3.67 7 0.08 0.16 +++ + *++ # peak 144 # SUP 0.99 Upper QD PHE 59 - HA ILE 119 4.24 20 0.17 0.30 ++++++++++*+++++++++ # peak 150 # SUP 1.50 Angle PHI ALA 91 230.00 276.00 15 9.85 14.95 +++++++++++* +++ Angle PSI ALA 91 120.00 154.00 20 26.28 30.77 ++++++++++++++*+++++ Angle PHI MET 92 226.00 270.00 20 23.65 32.62 ++++++++++++++++*+++ Angle PSI MET 92 103.00 165.00 6 5.01 20.86 +++*+ + Angle PSI PRO 93 128.00 154.00 15 7.32 10.09 +++*++++++++ + + + 46 violated distance constraints. 5 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.00 +/- 0.22 A (0.71..1.53 A) Average heavy atom RMSD to mean : 1.30 +/- 0.17 A (1.08..1.79 A)