Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.92 26 8.6 0.34 2 4.8 0.24 1 48.8 5.98 2 2.10 30 9.8 0.28 2 5.6 0.24 1 48.0 5.45 3 2.36 31 9.9 0.41 2 5.4 0.23 1 70.3 5.32 4 2.40 30 9.8 0.49 1 4.8 0.31 2 78.0 6.48 5 2.41 35 11.0 0.39 2 5.9 0.23 1 59.9 5.60 6 2.56 33 10.8 0.39 2 5.6 0.23 2 64.2 6.59 7 2.75 41 11.2 0.28 2 7.3 0.25 1 65.4 5.57 8 2.83 36 11.0 0.34 2 6.4 0.26 2 77.2 6.98 9 2.84 27 10.3 0.45 2 6.3 0.24 3 77.6 6.68 10 2.94 39 11.0 0.53 2 5.7 0.22 1 63.8 5.93 11 2.99 39 11.8 0.32 3 6.6 0.29 0 62.2 3.79 12 3.06 42 11.9 0.31 3 6.5 0.28 1 67.1 5.76 13 3.15 42 11.4 0.39 4 6.8 0.26 2 74.5 9.14 14 3.23 43 12.7 0.43 2 6.8 0.27 0 63.1 4.64 15 3.24 37 11.8 0.58 2 6.4 0.24 1 72.3 5.82 16 3.28 40 12.2 0.41 3 6.9 0.25 1 73.7 8.28 17 3.46 43 11.8 0.46 3 8.1 0.28 2 71.6 5.47 18 3.48 41 12.5 0.53 3 6.5 0.29 0 72.3 4.43 19 3.49 38 12.0 0.49 2 7.4 0.24 2 66.8 5.77 20 3.52 44 12.7 0.57 1 6.1 0.31 5 91.3 7.79 Ave 2.90 37 11.2 0.42 2 6.3 0.26 1 68.4 6.07 +/- 0.47 5 1.1 0.09 1 0.8 0.03 1 9.7 1.24 Min 1.92 26 8.6 0.28 1 4.8 0.22 0 48.0 3.79 Max 3.52 44 12.7 0.58 4 8.1 0.31 5 91.3 9.14 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 4.17 18 0.18 0.21 ++ +++++++++ +++*+++ # peak 556 # SUP 5.34 Upper HN LEU 123 - HG LEU 123 3.61 11 0.15 0.43 + ++ +++ ++ ++ * # peak 596 # SUP 5.52 Upper HB VAL 41 - HN LEU 98 4.13 6 0.06 0.30 +++* ++ # peak 708 # SUP 5.70 HN LEU 98 - HG12 ILE 103 # SUP 1.94 Upper HN GLN 90 - HB3 GLN 90 3.66 7 0.08 0.18 + + + + * ++ # peak 758 # SUP 5.59 Upper QD2 LEU 73 - HN LYS+ 74 3.89 6 0.08 0.28 + * + + + + # peak 837 # SUP 6.07 Upper HG LEU 63 - HN ALA 64 4.74 8 0.10 0.28 +++ * ++++ # peak 896 # SUP 6.89 Upper QB CYS 50 - HN CYS 53 4.72 9 0.07 0.22 + + + * + + ++ + # peak 979 # SUP 2.96 Upper QD1 LEU 40 - HN VAL 42 4.64 6 0.07 0.20 + + * + + + # peak 1021 # SUP 1.28 Upper HG LEU 40 - HN VAL 41 3.76 12 0.15 0.37 +++ + * ++ +++ ++ # peak 1027 # SUP 4.04 Upper HN GLU- 29 - HB2 GLU- 29 3.30 16 0.13 0.21 ++ ++++ *+ ++++++ ++ # peak 1084 # SUP 5.39 Upper HA THR 23 - HN LEU 80 4.13 8 0.12 0.30 + ++ +++ + * # peak 1304 # SUP 1.25 HA ASP- 78 - HN LEU 80 # SUP 2.81 Upper QE LYS+ 33 - HN ALA 34 4.33 8 0.07 0.23 + + + + * + + + # peak 1305 # SUP 5.14 HB2 ASP- 76 - HN LEU 80 # SUP 1.65 HB2 ASP- 78 - HN LEU 80 # SUP 2.76 Upper HA GLU- 25 - HG3 GLU- 25 3.36 6 0.06 0.18 + +++ * + # peak 144 # SUP 3.73 Upper HG3 LYS+ 33 - QD LYS+ 33 2.40 15 0.12 0.17 +++++* + +++ ++++ + # peak 291 # SUP 4.55 Upper HB3 LEU 63 - QD2 LEU 63 3.10 7 0.04 0.12 +++ + * + + # peak 671 # SUP 5.95 Upper HA LYS+ 74 - HG3 LYS+ 74 3.21 7 0.08 0.17 + + + + +* + # peak 855 # SUP 5.57 HA LYS+ 74 - HB VAL 75 # SUP 5.02 Upper HB2 GLU- 100 - HG2 GLU- 100 2.84 19 0.18 0.21 ++++++++++++++ ++++* # peak 1201 # SUP 3.25 Upper HA VAL 108 - QG2 VAL 108 3.07 6 0.04 0.14 + + +* + + # peak 1349 # SUP 3.30 Upper HA LEU 115 - QD2 LEU 115 3.20 6 0.05 0.24 + + ++ +* # peak 1477 # SUP 7.24 Upper HA ILE 119 - QD1 ILE 119 3.45 18 0.18 0.25 ++++++ +++*++++++++ # peak 1502 # SUP 5.87 Upper HA PHE 45 - HB VAL 75 3.84 10 0.12 0.33 + ++ +++ +++ * # peak 2231 # SUP 0.75 Upper HN VAL 75 - HB VAL 75 3.41 10 0.15 0.33 + *+ +++ +++ + # peak 2234 # SUP 4.36 Upper QG1 VAL 75 - HN ASP- 76 3.57 10 0.13 0.32 + *+ +++ +++ + # peak 2238 # SUP 4.97 Upper HB3 MET 92 - HB3 PRO 93 3.57 9 0.10 0.22 + + + +++ ++* # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HA GLU- 29 - HN GLN 30 3.32 20 0.22 0.25 +++++++++++++++++*++ # peak 2441 # SUP 5.85 Upper HG LEU 40 - QG2 VAL 70 3.61 10 0.11 0.46 ++ + + ++ + * ++ # peak 2556 # SUP 4.00 Upper HB2 TRP 49 - HD1 TRP 49 3.65 20 0.24 0.28 +++*++++++++++++++++ # peak 2622 # SUP 4.51 Upper QB ALA 47 - QB CYS 50 3.74 10 0.09 0.17 + + + + ++++* + # peak 2627 # SUP 4.40 Upper QD1 ILE 56 - HN LYS+ 112 3.87 10 0.09 0.19 + + + + + * + +++ # peak 2696 # SUP 1.74 Upper QG1 VAL 70 - HZ PHE 72 3.99 17 0.14 0.28 ++ +++*++++++ ++ +++ # peak 2864 # SUP 2.94 QG1 VAL 70 - QD PHE 72 # SUP 2.02 Upper HA GLU- 79 - HN LEU 80 3.43 6 0.06 0.19 +* + ++ + # peak 2914 # SUP 5.36 Upper HB3 PHE 95 - QG2 VAL 107 4.11 16 0.16 0.28 ++++*+++ +++++++ + # peak 3039 # SUP 2.22 Upper QD1 LEU 63 - HB3 PHE 95 3.87 8 0.08 0.15 + + + ++ +* + # peak 3040 # SUP 0.95 Upper HA LEU 98 - HN ASP- 105 4.12 16 0.16 0.28 +*+++++ ++++ ++++ + # peak 3077 # SUP 3.56 Upper HB2 LEU 115 - HN GLN 116 3.47 10 0.09 0.31 + ++++ + +++ * # peak 3250 # SUP 7.54 Upper QB ALA 47 - HZ2 TRP 49 4.17 9 0.10 0.21 + + +++ + *+ + # peak 119 # SUP 2.16 Upper QD PHE 59 - HA ILE 119 4.36 15 0.13 0.22 ++ ++++ *+ +++++++ # peak 150 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.51 9 0.10 0.24 + + + + ++* + + # peak 187 # SUP 5.27 Angle PSI SER 48 322.00 342.00 13 4.99 6.98 +++ +++*++ ++ + + 38 violated distance constraints. 1 violated angle constraint. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.57 +/- 0.14 A (0.40..0.94 A) Average heavy atom RMSD to mean : 1.03 +/- 0.14 A (0.89..1.43 A)