Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 1.86 29 9.3 0.41 0 0.1 0.05 0 5.7 0.17 0 42.3 2.58 2 2.07 34 9.6 0.36 1 0.3 0.26 0 5.3 0.20 1 44.0 6.82 3 2.19 35 10.6 0.28 0 0.2 0.17 0 5.9 0.20 1 56.6 5.32 4 2.26 34 9.0 0.36 0 0.0 0.00 1 6.7 0.20 0 44.6 3.19 5 2.36 38 10.0 0.38 0 0.3 0.18 2 5.1 0.25 0 57.4 4.73 6 2.39 37 10.3 0.41 0 0.1 0.06 1 5.4 0.29 0 49.5 3.43 7 2.47 35 10.1 0.44 0 0.1 0.05 1 6.1 0.23 0 67.3 4.36 8 2.50 38 11.0 0.44 0 0.1 0.11 0 5.5 0.20 0 65.0 4.02 9 2.50 39 10.0 0.43 0 0.2 0.17 0 6.3 0.18 1 68.6 8.01 10 2.56 37 10.0 0.41 0 0.2 0.20 1 6.0 0.29 2 58.9 5.40 11 2.65 42 11.6 0.40 0 0.2 0.20 0 6.2 0.18 2 72.9 5.69 12 2.67 44 11.3 0.58 0 0.1 0.10 0 5.7 0.15 1 63.4 6.87 13 2.69 34 10.4 0.57 1 0.2 0.22 0 5.8 0.18 2 63.1 6.28 14 2.71 45 11.2 0.34 0 0.0 0.05 1 6.0 0.21 2 82.6 5.18 15 2.72 41 11.5 0.40 0 0.0 0.04 1 6.0 0.29 0 69.1 3.40 16 2.76 34 9.9 0.52 0 0.0 0.03 1 5.6 0.20 2 74.1 6.05 17 2.79 40 11.6 0.37 0 0.3 0.19 1 7.1 0.27 0 63.3 4.76 18 2.81 51 12.4 0.41 0 0.1 0.08 1 6.5 0.21 0 73.3 4.77 19 2.82 42 10.8 0.33 1 0.2 0.22 0 6.7 0.18 4 75.9 8.61 20 2.82 38 11.6 0.43 0 0.0 0.00 1 5.7 0.20 0 68.0 4.92 Ave 2.53 38 10.6 0.41 0 0.1 0.12 1 6.0 0.21 1 63.0 5.22 +/- 0.26 5 0.9 0.07 0 0.1 0.08 1 0.5 0.04 1 10.9 1.54 Min 1.86 29 9.0 0.28 0 0.0 0.00 0 5.1 0.15 0 42.3 2.58 Max 2.82 51 12.4 0.58 1 0.3 0.26 2 7.1 0.29 4 82.6 8.61 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 4.53 18 0.12 0.14 ++++ ++++++++++*+++ # peak 535 # SUP 6.75 Upper HN LYS+ 111 - HN LYS+ 112 4.17 16 0.15 0.21 +*++ + +++++++++++ # peak 556 # SUP 5.49 Upper HN LEU 123 - HG LEU 123 3.61 9 0.09 0.38 + + ++ +++ *+ # peak 596 # SUP 5.52 Upper HN LYS+ 111 - HG3 LYS+ 111 3.47 6 0.05 0.23 ++ * ++ + # peak 673 # SUP 6.52 Upper HN LEU 98 - HG12 ILE 103 4.13 9 0.09 0.21 ++ + ++* ++ + # peak 708 # SUP 2.17 HB VAL 41 - HN LEU 98 # SUP 2.17 Upper QD2 LEU 73 - HN LYS+ 74 3.89 14 0.13 0.22 + +++ +++++* ++++ # peak 837 # SUP 6.06 Upper HN CYSS 50 - HN CYSS 53 4.88 8 0.09 0.17 + ++* + +++ # peak 973 # SUP 0.83 Upper HG LEU 40 - HN VAL 41 3.76 14 0.21 0.43 +++ ++++ + ++++ + * # peak 1027 # SUP 3.77 Upper QB LEU 98 - HN ILE 103 4.46 12 0.10 0.18 +++ + + *++ + +++ # peak 1224 # SUP 1.68 Upper HA ILE 19 - QD1 ILE 19 3.04 9 0.09 0.13 ++++ *+ + ++ # peak 89 # SUP 4.46 QG2 VAL 18 - HA ILE 19 # SUP 4.89 Upper HA GLU- 29 - HB2 GLU- 29 2.86 14 0.11 0.14 ++++ + ++++++ + *+ # peak 193 # SUP 4.71 Upper HG3 LYS+ 33 - QD LYS+ 33 2.40 10 0.08 0.17 * ++ ++ + + + ++ # peak 291 # SUP 4.55 Upper HB3 LEU 63 - QD2 LEU 63 3.10 6 0.03 0.12 +* ++++ # peak 671 # SUP 5.98 Upper HA LYS+ 74 - QE LYS+ 74 2.95 7 0.07 0.24 ++* + + + + # peak 857 # SUP 4.93 Upper HB2 GLU- 100 - HG2 GLU- 100 2.84 19 0.18 0.21 +++++*+++++ ++++++++ # peak 1201 # SUP 3.25 Upper HA LEU 104 - QD1 LEU 104 3.65 8 0.10 0.28 + + ++ * + ++ # peak 1270 # SUP 5.31 Upper HA LYS+ 111 - HD2 LYS+ 111 3.92 8 0.07 0.22 ++ + ++ ++ * # peak 1374 # SUP 6.21 Upper HA ILE 119 - QD1 ILE 119 3.44 19 0.16 0.20 +++ +*++++++++++++++ # peak 1502 # SUP 5.87 Upper HA MET 92 - HG2 MET 92 3.22 8 0.09 0.34 + ++* + +++ # peak 2223 # SUP 2.49 Upper HA PHE 45 - HB VAL 75 3.84 6 0.07 0.27 + + + *++ # peak 2231 # SUP 0.75 Upper HN VAL 75 - HB VAL 75 3.40 6 0.09 0.32 + + + ++* # peak 2234 # SUP 4.39 Upper QG1 VAL 75 - HN ASP- 76 3.56 6 0.08 0.33 + + + ++* # peak 2238 # SUP 4.97 Upper HA GLU- 29 - HN GLN 30 3.43 20 0.12 0.14 +++++++++++++++++*++ # peak 2441 # SUP 5.60 Upper QG2 ILE 56 - HA ALA 110 3.49 9 0.12 0.28 *+ + + + ++++ # peak 2494 # SUP 0.75 HA PHE 55 - QG2 ILE 56 # SUP 3.65 Upper HB THR 39 - HN LEU 40 4.02 6 0.05 0.16 +++* + + # peak 2536 # SUP 3.89 Upper QG2 VAL 41 - HG LEU 73 3.27 6 0.05 0.22 * + + + ++ # peak 2573 # SUP 0.73 QG2 VAL 41 - QB LEU 98 # SUP 0.68 Upper QB ALA 47 - QB CYSS 50 3.73 16 0.15 0.25 +++ *++++++++++ ++ # peak 2627 # SUP 4.21 Upper HB3 PRO 52 - HD3 PRO 93 3.97 6 0.08 0.15 * ++ + + + # peak 2632 # SUP 2.10 Upper HN ILE 56 - QD1 ILE 56 3.67 16 0.14 0.25 + + +++++ ++ +*+++++ # peak 2695 # SUP 4.50 QD1 ILE 56 - QE PHE 60 # SUP 0.75 Upper QD1 ILE 56 - HN LYS+ 112 3.87 18 0.16 0.25 + +++++ +*++++++++++ # peak 2696 # SUP 1.74 Upper HN LEU 63 - HG LEU 63 3.72 6 0.08 0.44 ++ +*++ # peak 2775 # SUP 7.61 Upper QG1 VAL 70 - HZ PHE 72 3.98 20 0.17 0.23 +++++++*++++++++++++ # peak 2864 # SUP 2.94 QG1 VAL 70 - QD PHE 72 # SUP 2.00 Upper HA GLU- 79 - HN LEU 80 3.42 17 0.16 0.23 + +++++*++ ++++++ ++ # peak 2914 # SUP 5.13 Upper QD1 LEU 63 - HB3 PHE 95 3.86 11 0.12 0.23 +++ +++ * ++ + + # peak 3040 # SUP 0.88 Upper HB2 MET 96 - HN PHE 97 4.13 6 0.07 0.17 + ++ *++ # peak 3049 # SUP 6.07 Upper QD1 LEU 98 - HA ILE 103 3.28 7 0.07 0.20 ++* +++ + # peak 3087 # SUP 3.46 Upper HA GLU- 100 - HN GLY 101 3.45 8 0.07 0.20 + * +++ + + + # peak 3098 # SUP 3.86 Upper HA LYS+ 102 - HB ILE 103 4.29 9 0.09 0.25 + *++ ++ + + + # peak 3132 # SUP 4.76 Upper HN ILE 119 - QD1 ILE 119 3.83 12 0.10 0.16 ++ + + +++ *++ ++ # peak 3327 # SUP 6.94 Upper QB ALA 47 - HZ2 TRP 49 4.09 16 0.16 0.22 + ++++++ +++++++* + # peak 119 # SUP 2.14 Upper QE PHE 95 - QD2 LEU 115 4.02 7 0.08 0.21 + ++ + *+ + # peak 131 # SUP 1.50 QD1 LEU 63 - QE PHE 95 # SUP 0.96 Upper QD1 ILE 56 - QD PHE 60 3.68 11 0.12 0.27 * +++ ++++++ + # peak 138 # SUP 0.75 Upper QD PHE 59 - HA ILE 119 4.27 11 0.13 0.20 *++++ + + ++ ++ # peak 150 # SUP 1.50 Upper QD1 LEU 67 - QD PHE 72 4.40 6 0.08 0.23 ++ +* + + # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.43 6 0.06 0.20 + + ++ * + # peak 187 # SUP 5.29 Upper QG1 VAL 42 - QD PHE 95 4.06 17 0.17 0.30 +* +++ +++++++++ +++ # peak 248 # SUP 0.75 Upper CB CYSS 50 - SG CYSS 53 3.10 6 0.06 0.22 *+ ++ + + Angle PSI SER 48 322.00 342.00 6 4.02 6.82 *+ ++ + + 47 violated distance constraints. 1 violated angle constraint. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.51 +/- 0.08 A (0.35..0.64 A) Average heavy atom RMSD to mean : 0.94 +/- 0.09 A (0.79..1.09 A)