Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.06 24 8.3 0.53 1 4.6 0.30 4 76.2 6.40 2 2.08 30 9.5 0.35 2 5.5 0.22 0 75.1 4.87 3 2.15 22 7.5 0.56 2 4.6 0.29 3 83.6 7.18 4 2.44 26 9.4 0.39 1 6.3 0.28 1 69.2 6.93 5 2.49 37 10.3 0.29 1 6.4 0.22 1 78.0 5.59 6 2.49 34 10.7 0.26 2 5.4 0.21 2 65.4 7.02 7 2.66 29 9.2 0.38 3 6.3 0.24 1 73.0 6.52 8 2.66 29 9.1 0.50 2 5.3 0.31 2 89.4 8.19 9 2.68 26 9.1 0.73 3 4.7 0.22 2 74.8 8.85 10 2.70 42 10.5 0.39 2 6.1 0.24 0 54.2 3.55 11 2.77 39 10.2 0.39 3 6.5 0.27 0 63.7 3.43 12 2.78 32 9.6 0.37 3 6.4 0.27 2 85.6 7.42 13 2.86 34 10.7 0.55 0 6.5 0.20 2 71.3 7.47 14 2.92 35 11.1 0.36 4 6.4 0.28 2 82.5 6.73 15 2.93 33 10.0 0.54 1 5.2 0.30 2 77.2 5.50 16 2.93 36 10.6 0.59 1 5.2 0.29 4 95.4 6.33 17 2.94 26 9.1 0.72 3 5.0 0.25 2 68.6 8.31 18 3.00 36 10.4 0.64 2 5.7 0.24 3 84.8 7.67 19 3.07 40 11.3 0.39 1 6.7 0.20 2 70.9 6.27 20 3.09 30 10.2 0.51 2 6.3 0.30 4 89.0 6.62 Ave 2.69 32 9.9 0.47 2 5.8 0.26 2 76.4 6.54 +/- 0.31 5 0.9 0.13 1 0.7 0.04 1 9.7 1.39 Min 2.06 22 7.5 0.26 0 4.6 0.20 0 54.2 3.43 Max 3.09 42 11.3 0.73 4 6.7 0.31 4 95.4 8.85 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 56 - HN ALA 57 3.30 7 0.19 0.64 + + + ++ * + # peak 401 # SUP 4.52 Upper HN ILE 103 - HN LEU 104 4.54 14 0.11 0.13 +++ ++++ + + ++*++ # peak 535 # SUP 6.72 Upper HN LYS+ 111 - HN LYS+ 112 4.18 12 0.12 0.21 ++* ++++ +++ + + # peak 556 # SUP 5.34 Upper HN LEU 123 - HG LEU 123 3.61 10 0.10 0.28 + + + * + ++ ++ + # peak 596 # SUP 5.52 Upper HB2 LEU 115 - HN GLN 116 3.45 6 0.11 0.39 + + * +++ # peak 622 # SUP 7.57 Upper QD1 ILE 89 - HN MET 96 4.56 11 0.13 0.26 + +++++ + +*+ + # peak 726 # SUP 0.75 Upper QD2 LEU 73 - HN LYS+ 74 3.89 8 0.08 0.26 + + +++ + +* # peak 837 # SUP 6.06 Upper HN LEU 31 - HG LEU 31 3.29 7 0.06 0.22 + ++ ++ + * # peak 992 # SUP 7.61 Upper HN GLN 30 - HG LEU 31 4.35 6 0.05 0.19 * + ++ + + # peak 1080 # SUP 5.91 HN GLN 30 - QD2 LEU 73 # SUP 0.69 Upper HN CYS 21 - QD2 LEU 73 4.56 12 0.15 0.48 + ++ + + +++++ * + # peak 1169 # SUP 1.57 QD1 ILE 19 - HN CYS 21 # SUP 0.89 Upper HN ASP- 44 - QD PHE 60 4.63 11 0.13 0.22 ++ + +* ++++++ # peak 1209 # SUP 0.75 Upper QB LEU 98 - HN ILE 103 4.46 7 0.08 0.16 *+ + + + ++ # peak 1224 # SUP 1.68 Upper HB ILE 19 - QD1 ILE 19 2.92 12 0.11 0.27 + ++ ++++ +* ++ + # peak 94 # SUP 4.17 Upper HA GLU- 29 - HB2 GLU- 29 2.88 9 0.08 0.13 + + ++ +++ +* # peak 193 # SUP 4.81 Upper HB2 GLU- 100 - HG2 GLU- 100 2.86 17 0.15 0.19 +++*+++++++++ ++ + + # peak 1201 # SUP 3.25 Upper HB3 GLU- 100 - HG2 GLU- 100 2.59 8 0.08 0.22 ++ + ++ ++ * # peak 1205 # SUP 3.25 Upper HA LEU 104 - QD1 LEU 104 3.68 8 0.09 0.18 + *+ ++ + ++ # peak 1270 # SUP 5.31 Upper HB3 MET 92 - HB3 PRO 93 3.59 7 0.10 0.31 + ++ +*+ + # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HA ASN 28 - HG LEU 31 3.98 7 0.11 0.37 + ++ +* + + # peak 2292 # SUP 3.00 Upper HA GLU- 29 - HN GLN 30 3.49 7 0.08 0.13 + ++ ++ * + # peak 2441 # SUP 5.62 Upper HG3 GLN 30 - HE21 GLN 30 3.96 16 0.15 0.20 + ++++++ ++++ +* +++ # peak 2452 # SUP 3.71 Upper QG2 ILE 56 - HA ALA 110 3.52 8 0.11 0.35 +* ++ ++ + + # peak 2494 # SUP 0.75 HA PHE 55 - QG2 ILE 56 # SUP 3.52 Upper HN ILE 56 - QG2 ILE 56 3.10 8 0.10 0.35 + + + + ++ * + # peak 2497 # SUP 6.29 Upper QB ALA 47 - QB CYS 50 3.76 11 0.10 0.20 ++ + + +++++ + * # peak 2627 # SUP 4.51 Upper HB3 PRO 52 - HD3 PRO 93 4.00 9 0.12 0.38 +++* ++++ + # peak 2632 # SUP 1.50 HB3 PRO 52 - HB3 CYS 53 # SUP 4.36 Upper QD1 ILE 56 - HN LYS+ 112 3.90 14 0.12 0.32 ++ ++++ + *+++ ++ + # peak 2696 # SUP 1.74 Upper HA GLU- 79 - HN LEU 80 3.45 18 0.17 0.19 ++++++++*+++++ ++++ # peak 2914 # SUP 5.23 Upper QD1 LEU 63 - HB3 PHE 95 3.89 13 0.12 0.19 ++ *++ ++ + ++++ + # peak 3040 # SUP 0.91 Upper HA GLU- 100 - HN GLY 101 3.48 13 0.10 0.16 *++ + ++ ++ + ++++ # peak 3098 # SUP 3.86 Upper HA LYS+ 102 - HB ILE 103 4.32 9 0.09 0.22 + ++++ + *++ # peak 3132 # SUP 4.77 Upper QD PHE 55 - HA LYS+ 112 3.89 7 0.09 0.31 ++ ++ *+ + # peak 3213 # SUP 1.64 Upper QB ALA 47 - HZ2 TRP 49 4.09 9 0.09 0.24 +++++ + + + * # peak 119 # SUP 2.18 Upper QD1 LEU 67 - QD PHE 72 4.41 10 0.09 0.21 +++ ++ * + +++ # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.44 14 0.15 0.33 ++++++++++ + + + * # peak 187 # SUP 5.29 Angle PSI SER 48 322.00 342.00 9 4.07 7.47 ++++ +*+ ++ Angle PSI CYS 53 308.00 328.00 6 4.15 7.02 + * ++ + + 34 violated distance constraints. 2 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.59 +/- 0.11 A (0.45..0.82 A) Average heavy atom RMSD to mean : 1.05 +/- 0.11 A (0.90..1.34 A)