Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.97 25 7.7 0.29 2 5.2 0.25 3 65.5 6.51 2 2.02 25 8.3 0.37 2 6.1 0.22 2 58.9 5.74 3 2.23 38 9.7 0.45 2 5.5 0.25 0 67.1 3.06 4 2.28 30 9.1 0.39 4 5.4 0.23 1 75.7 8.58 5 2.31 34 9.3 0.47 1 5.6 0.21 0 58.3 3.69 6 2.33 34 9.6 0.30 2 5.5 0.25 1 69.7 5.35 7 2.39 29 9.3 0.55 1 4.9 0.30 3 92.1 6.51 8 2.40 24 9.6 0.35 2 5.9 0.28 1 77.3 5.44 9 2.53 32 8.8 0.34 3 7.0 0.29 1 66.5 7.24 10 2.55 28 8.5 0.63 3 6.1 0.27 3 69.2 6.48 11 2.69 41 10.6 0.40 2 6.6 0.21 1 71.8 5.44 12 2.73 38 11.8 0.42 0 5.6 0.19 0 68.3 5.00 13 2.73 30 10.2 0.33 4 6.3 0.23 3 94.2 5.81 14 3.01 32 10.3 0.43 3 6.6 0.29 1 63.3 5.41 15 3.04 29 9.9 0.56 3 8.1 0.29 1 75.1 6.00 16 3.07 42 11.8 0.47 2 6.2 0.25 0 78.5 3.49 17 3.09 36 11.2 0.37 2 7.6 0.27 2 88.6 6.84 18 3.10 37 10.7 0.40 2 6.9 0.26 4 83.3 7.34 19 3.24 32 10.8 0.44 2 7.4 0.22 4 100.3 5.87 20 3.34 29 10.9 0.61 3 6.8 0.30 0 72.7 4.91 Ave 2.65 32 9.9 0.43 2 6.3 0.25 2 74.8 5.74 +/- 0.40 5 1.1 0.09 1 0.8 0.03 1 11.4 1.30 Min 1.97 24 7.7 0.29 0 4.9 0.19 0 58.3 3.06 Max 3.34 42 11.8 0.63 4 8.1 0.30 4 100.3 8.58 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 4.52 19 0.13 0.15 +++++++ +++*++++++++ # peak 535 # SUP 6.75 Upper HN LEU 123 - HG LEU 123 3.60 8 0.09 0.32 + * ++ + +++ # peak 596 # SUP 5.52 Upper QD1 ILE 89 - HN MET 96 4.54 15 0.14 0.20 +++ +++++*+ + + + ++ # peak 726 # SUP 0.75 Upper HN GLN 90 - HB3 GLN 90 3.65 7 0.08 0.18 + +* + ++ + # peak 758 # SUP 5.58 Upper HN VAL 75 - HB VAL 75 3.40 8 0.11 0.30 +++ +++ *+ # peak 832 # SUP 4.38 Upper HN CYS 50 - HN CYS 53 4.87 6 0.14 0.47 + * + + ++ # peak 973 # SUP 0.75 Upper QD1 LEU 40 - HN VAL 42 4.63 10 0.09 0.20 ++ + + ++ + *++ # peak 1021 # SUP 1.00 Upper HG LEU 40 - HN VAL 41 3.75 11 0.15 0.42 ++ + + ++*+ +++ # peak 1027 # SUP 3.86 Upper HN TRP 27 - QG2 VAL 75 4.59 6 0.06 0.17 +++ + + * # peak 1137 # SUP 0.84 Upper HN ILE 119 - QB ALA 120 4.03 6 0.06 0.14 + + + +* + # peak 1183 # SUP 3.74 HG LEU 115 - HN ILE 119 # SUP 0.99 Upper QG2 VAL 18 - HN ILE 19 3.56 6 0.04 0.15 +++ * + + # peak 1191 # SUP 4.82 HN ILE 19 - QD1 ILE 19 # SUP 5.41 HN ILE 19 - QD2 LEU 73 # SUP 1.50 Upper HA THR 23 - HN LEU 80 4.12 10 0.12 0.36 + + + ++* ++ ++ # peak 1304 # SUP 1.45 HA ASP- 78 - HN LEU 80 # SUP 2.80 Upper HA GLU- 29 - HB2 GLU- 29 2.87 15 0.10 0.15 +++++ +++++ ++*++ # peak 193 # SUP 4.81 Upper HB3 LEU 63 - QD2 LEU 63 3.11 9 0.05 0.10 + +++ + ++ + * # peak 671 # SUP 5.98 Upper HA LEU 73 - QD2 LEU 73 3.29 7 0.05 0.18 +++ + *+ + # peak 847 # SUP 5.88 Upper HA LYS+ 74 - HG3 LYS+ 74 3.22 8 0.09 0.20 ++ + ++*+ + # peak 855 # SUP 5.57 HA LYS+ 74 - HB VAL 75 # SUP 5.02 Upper HB2 GLU- 100 - HG2 GLU- 100 2.85 17 0.15 0.20 + ++++++*+++ +++++ + # peak 1201 # SUP 3.25 Upper HB3 GLU- 100 - HG2 GLU- 100 2.58 6 0.05 0.15 + * + + + + # peak 1205 # SUP 3.25 Upper HA VAL 108 - QG2 VAL 108 3.08 6 0.04 0.13 + + + + *+ # peak 1349 # SUP 3.30 Upper HA LEU 123 - QD1 LEU 123 3.00 7 0.10 0.35 +*+ + + ++ # peak 1580 # SUP 6.05 Upper HA LEU 123 - QD2 LEU 123 3.00 7 0.11 0.37 +++ + + +* # peak 1581 # SUP 4.76 Upper HA PHE 45 - HB VAL 75 3.85 8 0.09 0.28 +++ +*+ ++ # peak 2231 # SUP 0.75 Upper QG1 VAL 75 - HN ASP- 76 3.58 8 0.13 0.40 +++ *++ ++ # peak 2238 # SUP 4.97 Upper HB3 MET 92 - HB3 PRO 93 3.58 8 0.10 0.25 ++ ++ + * ++ # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HG3 GLN 30 - HE21 GLN 30 3.95 13 0.13 0.21 * + ++++++ ++ ++ + # peak 2452 # SUP 3.61 Upper HN ILE 56 - QD1 ILE 56 3.68 6 0.05 0.12 + * + + ++ # peak 2695 # SUP 4.58 Upper QD1 ILE 56 - HN LYS+ 112 3.89 13 0.12 0.23 +++++ ++ +++ + * + # peak 2696 # SUP 1.74 Upper HN LEU 63 - HG LEU 63 3.74 7 0.07 0.23 + ++ + + + * # peak 2775 # SUP 7.03 Upper QG1 VAL 70 - HZ PHE 72 4.00 11 0.11 0.23 + + + *+++ + ++ + # peak 2864 # SUP 2.90 QG1 VAL 70 - QD PHE 72 # SUP 1.96 Upper QD2 LEU 73 - HN LYS+ 74 4.13 7 0.06 0.15 + + + + +* + # peak 2897 # SUP 6.00 Upper HA GLU- 79 - HN LEU 80 3.44 9 0.09 0.19 + + ++ + * + ++ # peak 2914 # SUP 5.39 Upper QD1 LEU 63 - HB3 PHE 95 3.88 12 0.12 0.22 ++ + + + +*+ ++++ # peak 3040 # SUP 0.88 Upper HA GLU- 100 - HN GLY 101 3.47 10 0.07 0.16 + ++ +* + + +++ # peak 3098 # SUP 3.86 Upper HN LEU 115 - HG LEU 115 4.02 9 0.17 0.44 ++ +++ + +*+ # peak 3254 # SUP 7.39 Upper HZ2 TRP 49 - HB3 PRO 52 4.15 9 0.09 0.14 + +++ + +*++ # peak 118 # SUP 0.75 Upper QB ALA 47 - HZ2 TRP 49 4.09 16 0.15 0.24 + + *+++++++++ ++++ # peak 119 # SUP 2.14 Upper QD PHE 59 - HA ILE 119 4.27 15 0.15 0.31 ++ +++ +++ ++++*+ + # peak 150 # SUP 1.50 QD PHE 59 - HA THR 118 # SUP 0.80 Angle PSI SER 48 322.00 342.00 9 4.39 7.24 + ++*+ + +++ 37 violated distance constraints. 1 violated angle constraint. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.53 +/- 0.10 A (0.40..0.74 A) Average heavy atom RMSD to mean : 1.02 +/- 0.10 A (0.82..1.24 A)