Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.70 40 11.2 0.37 2 6.2 0.23 1 54.7 6.31 2 2.85 38 11.3 0.38 3 6.7 0.29 3 77.8 5.87 3 3.03 40 12.2 0.45 0 6.0 0.19 1 75.1 5.79 4 3.20 36 11.3 0.41 4 7.1 0.29 2 73.6 8.66 5 3.20 40 12.2 0.42 0 6.5 0.20 2 74.7 7.43 6 3.26 37 11.6 0.50 2 7.0 0.24 2 90.1 6.60 7 3.29 42 12.1 0.39 2 6.6 0.29 3 74.5 5.63 8 3.31 41 12.1 0.45 3 6.6 0.21 1 65.8 5.81 9 3.38 40 11.8 0.51 2 6.6 0.23 2 77.3 6.88 10 3.58 38 12.5 0.41 4 7.2 0.22 3 103.7 9.40 11 3.63 43 13.2 0.41 3 6.9 0.23 1 67.6 5.83 12 3.63 51 14.3 0.49 2 7.1 0.21 2 80.8 6.72 13 3.65 35 11.6 0.45 1 7.8 0.29 2 86.6 7.16 14 3.66 42 13.0 0.47 0 6.6 0.18 2 106.0 6.53 15 3.71 39 11.9 0.65 5 7.8 0.28 1 79.4 6.62 16 3.73 49 13.4 0.45 2 7.5 0.23 2 91.4 5.84 17 3.95 44 12.8 0.55 3 8.0 0.29 5 95.5 6.16 18 3.94 36 13.1 0.77 2 6.4 0.24 2 85.5 6.19 19 4.01 48 13.8 0.46 3 8.4 0.29 0 81.9 4.87 20 4.14 40 13.3 0.43 5 7.5 0.33 3 97.4 8.63 Ave 3.49 41 12.4 0.47 2 7.0 0.25 2 82.0 6.65 +/- 0.38 4 0.9 0.09 1 0.6 0.04 1 12.5 1.11 Min 2.70 35 11.2 0.37 0 6.0 0.18 0 54.7 4.87 Max 4.14 51 14.3 0.77 5 8.4 0.33 5 106.0 9.40 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+ 99 - HN LYS+ 102 3.53 6 0.07 0.26 + * + + + + # peak 523 # SUP 0.67 Upper HN LYS+ 111 - HN LYS+ 112 4.16 17 0.15 0.25 +++++ +++*++++ + +++ # peak 556 # SUP 5.44 Upper HN LEU 123 - HG LEU 123 3.60 10 0.10 0.30 + *+ ++ + ++++ # peak 596 # SUP 5.52 Upper HN LYS+ 121 - QD1 LEU 123 4.24 9 0.11 0.33 + + + *+++++ # peak 612 # SUP 2.21 Upper HN ILE 103 - HG13 ILE 103 4.02 11 0.11 0.29 +++++ + + * +++ # peak 635 # SUP 6.25 Upper HB VAL 41 - HN LEU 98 4.12 7 0.08 0.43 + + + + + +* # peak 708 # SUP 4.92 HN LEU 98 - HG12 ILE 103 # SUP 2.16 Upper QD1 ILE 89 - HN MET 96 4.55 10 0.12 0.34 + * ++++++ ++ # peak 726 # SUP 0.75 Upper HN GLN 90 - HB3 GLN 90 3.65 12 0.10 0.17 ++++ + ++++* ++ # peak 758 # SUP 5.59 Upper HN VAL 75 - HB VAL 75 3.40 6 0.05 0.20 + ++ + + * # peak 832 # SUP 4.38 HG3 LYS+ 74 - HN VAL 75 # SUP 6.17 Upper HN LEU 67 - QD1 LEU 67 4.09 7 0.09 0.27 ++ *+ + + + # peak 878 # SUP 4.28 Upper HN LEU 63 - HG LEU 63 3.37 8 0.09 0.37 ++ + +++ * + # peak 906 # SUP 7.61 Upper HN CYS 50 - HN CYS 53 4.87 8 0.13 0.55 ++ +++ ++ * # peak 973 # SUP 0.75 Upper QB CYS 50 - HN CYS 53 4.71 8 0.07 0.22 + +++ *+ ++ # peak 979 # SUP 2.96 Upper HN TRP 27 - QG2 VAL 75 4.59 15 0.13 0.23 +++*++ +++++ ++++ # peak 1137 # SUP 0.79 Upper QD1 ILE 19 - HN CYS 21 4.54 19 0.16 0.23 +++++++++++ +*++++++ # peak 1169 # SUP 0.89 HN CYS 21 - QD2 LEU 73 # SUP 1.35 Upper HB3 PHE 59 - HN PHE 60 3.77 10 0.08 0.20 ++++ ++ * + + + # peak 1275 # SUP 4.00 Upper HA VAL 24 - QG1 VAL 24 3.07 8 0.05 0.14 + + *+ ++ + + # peak 137 # SUP 3.39 Upper HA LEU 31 - QD1 LEU 31 3.50 7 0.05 0.17 + *++ +++ # peak 228 # SUP 4.83 Upper HA LEU 73 - QD2 LEU 73 3.06 6 0.12 0.41 + *+ + ++ # peak 831 # SUP 5.88 Upper QG2 ILE 119 - HG12 ILE 119 3.12 20 0.11 0.12 ++++++++++++++++++*+ # peak 1517 # SUP 6.08 Upper HA LEU 123 - QD1 LEU 123 2.96 7 0.11 0.41 + +* +++ + # peak 1580 # SUP 6.04 Upper HA LEU 123 - QD2 LEU 123 2.96 7 0.12 0.39 + ++ ++* + # peak 1581 # SUP 4.76 Upper HA PHE 45 - HB VAL 75 3.81 7 0.09 0.30 + ++ + + +* # peak 2231 # SUP 0.75 Upper HN VAL 75 - HB VAL 75 3.38 7 0.10 0.33 + ++ + + *+ # peak 2234 # SUP 4.38 Upper QG1 VAL 75 - HN ASP- 76 3.54 7 0.14 0.52 + ++ + * ++ # peak 2238 # SUP 4.97 Upper HB3 MET 92 - HB3 PRO 93 3.53 18 0.16 0.29 +++ ++++++++ ++++++* # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HA ASN 28 - HG LEU 31 3.92 6 0.09 0.39 + + *+ + + # peak 2292 # SUP 3.00 Upper QG2 VAL 18 - HA ALA 61 3.00 7 0.07 0.16 + +++ + + * # peak 2315 # SUP 0.99 Upper HN ILE 19 - HG13 ILE 19 3.88 6 0.07 0.20 ++ + +* + # peak 2342 # SUP 5.80 Upper HB3 TRP 27 - HN ASN 28 3.90 10 0.10 0.14 + ++++*+ ++ + # peak 2431 # SUP 5.76 Upper HA GLU- 29 - HN GLN 30 3.47 8 0.10 0.14 + + +++ *+ + # peak 2441 # SUP 5.79 Upper HG3 GLN 30 - HE21 GLN 30 3.90 15 0.18 0.26 +++++ ++ + +++ ++*+ # peak 2452 # SUP 3.60 Upper QD2 LEU 40 - QG2 VAL 70 3.34 11 0.17 0.42 + + +++ + +++ * + # peak 2558 # SUP 4.49 Upper QB ALA 47 - QB CYS 50 3.71 8 0.08 0.18 + ++ ++ * + + # peak 2627 # SUP 4.19 Upper HN ILE 56 - QD1 ILE 56 3.64 8 0.10 0.35 + ++ +++ +* # peak 2695 # SUP 4.58 Upper QD1 ILE 56 - HN LYS+ 112 3.84 10 0.12 0.29 + ++ ++ * ++++ # peak 2696 # SUP 1.74 Upper QG1 VAL 70 - HZ PHE 72 3.95 7 0.08 0.21 + + + ++ + * # peak 2864 # SUP 2.92 QG1 VAL 70 - QD PHE 72 # SUP 2.00 Upper QD2 LEU 73 - HN LYS+ 74 4.08 6 0.08 0.28 + ++ + *+ # peak 2897 # SUP 6.06 Upper HA GLU- 79 - HN LEU 80 3.40 17 0.18 0.25 +++++++++ +++* ++ ++ # peak 2914 # SUP 5.40 Upper HB3 PHE 95 - QG2 VAL 107 4.08 19 0.29 0.45 ++*+++++++++++ +++++ # peak 3039 # SUP 2.16 Upper HA LEU 98 - HN ASP- 105 4.08 17 0.16 0.24 +++ ++ +++ ++++++++* # peak 3077 # SUP 3.76 Upper HA LYS+ 102 - HB ILE 103 4.25 6 0.11 0.34 + + + * + + # peak 3132 # SUP 4.75 Upper HN LEU 115 - HG LEU 115 3.97 9 0.18 0.43 + + +++ + + * + # peak 3254 # SUP 7.40 Upper QB ALA 47 - HZ2 TRP 49 4.13 12 0.11 0.20 +++ +* +++ ++ ++ # peak 119 # SUP 2.14 Upper QE PHE 95 - HB VAL 107 4.57 13 0.16 0.37 + + * ++ ++ +++++ + # peak 128 # SUP 2.86 HB3 PHE 45 - QE PHE 95 # SUP 0.24 Upper QD PHE 59 - HA ILE 119 4.32 19 0.18 0.25 +++ ++*+++++++++++++ # peak 150 # SUP 1.50 Upper QD1 LEU 67 - QD PHE 72 4.45 9 0.09 0.24 + ++ ++ + + + * # peak 186 # SUP 1.50 Angle PSI THR 39 117.00 143.00 6 4.09 5.84 + ++ + *+ Angle PSI SER 48 322.00 342.00 13 5.14 7.43 ++++*+++ ++ + ++ 47 violated distance constraints. 2 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.49 +/- 0.11 A (0.36..0.76 A) Average heavy atom RMSD to mean : 0.95 +/- 0.11 A (0.85..1.23 A)