Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.88 19 7.1 0.41 2 5.0 0.29 0 66.1 4.89 2 2.12 24 8.5 0.44 0 5.1 0.16 3 75.7 7.39 3 2.16 25 8.9 0.39 1 5.1 0.23 0 68.6 4.53 4 2.34 28 8.8 0.32 1 5.7 0.29 5 85.8 6.69 5 2.36 30 9.8 0.39 1 5.3 0.23 3 85.2 6.47 6 2.47 30 9.7 0.41 1 5.9 0.20 1 80.9 5.23 7 2.57 37 10.9 0.30 0 6.0 0.19 3 85.6 6.18 8 2.58 31 9.4 0.42 1 5.4 0.27 2 88.2 5.78 9 2.58 36 10.1 0.41 2 5.9 0.29 2 86.3 5.53 10 2.59 37 9.6 0.33 0 7.1 0.20 2 93.4 5.88 11 2.64 32 10.8 0.36 0 5.3 0.19 3 71.7 6.03 12 2.69 32 11.3 0.39 0 5.4 0.20 2 74.9 5.58 13 2.72 35 10.6 0.36 1 6.9 0.23 7 111.7 6.55 14 2.92 36 10.8 0.38 1 6.4 0.21 3 88.3 7.32 15 3.00 39 10.6 0.38 2 7.2 0.31 4 97.6 7.78 16 3.03 40 11.5 0.30 1 5.8 0.23 9 118.3 7.16 17 3.03 45 11.3 0.42 1 7.0 0.21 3 91.1 7.77 18 3.05 40 11.3 0.38 0 6.1 0.20 1 72.2 5.16 19 3.10 43 11.2 0.55 1 6.7 0.29 1 77.4 5.16 20 3.11 42 12.0 0.41 0 5.7 0.19 5 96.9 6.49 Ave 2.65 34 10.2 0.39 1 5.9 0.23 3 85.8 6.18 +/- 0.35 7 1.2 0.05 1 0.7 0.04 2 13.2 0.94 Min 1.88 19 7.1 0.30 0 5.0 0.16 0 66.1 4.53 Max 3.11 45 12.0 0.55 2 7.2 0.31 9 118.3 7.78 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 3.60 7 0.08 0.38 ++ + ++ + * # peak 523 # SUP 0.57 Upper HB VAL 41 - HN LEU 98 4.19 9 0.10 0.27 + + ++ + +* ++ # peak 708 # SUP 5.45 HN LEU 98 - HG12 ILE 103 # SUP 2.16 Upper HG LEU 63 - HN ALA 64 4.82 10 0.12 0.38 + ++++ + + +* + # peak 896 # SUP 6.87 Upper HN LEU 63 - HG LEU 63 3.43 8 0.08 0.28 + +++ * + + + # peak 906 # SUP 7.55 Upper HG LEU 40 - HN VAL 41 3.81 11 0.13 0.37 *++++ + +++++ # peak 1027 # SUP 3.90 Upper HN ASP- 44 - QD PHE 60 4.70 7 0.09 0.22 + +++ + * + # peak 1209 # SUP 0.75 Upper HG3 LYS+ 33 - HN ALA 34 3.41 6 0.07 0.38 ++ *+ + + # peak 1294 # SUP 5.60 Upper HA THR 23 - HN LEU 80 4.19 7 0.09 0.27 + * ++ + + + # peak 1304 # SUP 1.11 HA ASP- 78 - HN LEU 80 # SUP 2.75 Upper QE LYS+ 33 - HN ALA 34 4.40 7 0.06 0.20 ++*+ + + + # peak 1305 # SUP 5.13 HB2 ASP- 76 - HN LEU 80 # SUP 2.49 HB2 ASP- 78 - HN LEU 80 # SUP 2.51 Upper HB ILE 19 - QD1 ILE 19 2.90 15 0.19 0.30 +++ ++ +++++++* + + # peak 94 # SUP 4.14 Upper HA VAL 24 - QG1 VAL 24 3.09 9 0.06 0.12 ++ + + ++ *++ # peak 137 # SUP 3.39 Upper HA GLU- 29 - HB2 GLU- 29 2.85 20 0.14 0.16 ++++*+++++++++++++++ # peak 193 # SUP 4.81 Upper HB3 LEU 63 - QD2 LEU 63 3.10 10 0.06 0.12 + ++++ + + +* + # peak 671 # SUP 5.92 Upper HA LEU 73 - QD2 LEU 73 3.27 10 0.09 0.20 * + + + + + + +++ # peak 847 # SUP 5.89 Upper HB2 LYS+ 74 - QE LYS+ 74 3.33 6 0.05 0.21 + + * ++ + # peak 883 # SUP 4.62 Upper HB2 GLU- 100 - HG2 GLU- 100 2.84 6 0.07 0.18 ++ ++ * + # peak 1201 # SUP 3.24 Upper HB3 GLU- 100 - HG2 GLU- 100 2.56 7 0.08 0.29 + + + + + + * # peak 1205 # SUP 3.24 Upper HA VAL 108 - QG2 VAL 108 3.06 6 0.04 0.15 +++ + + * # peak 1349 # SUP 3.30 Upper HA LEU 123 - QD1 LEU 123 2.98 9 0.13 0.38 + + + ++ *+ ++ # peak 1580 # SUP 6.05 Upper HA LEU 123 - QD2 LEU 123 2.98 9 0.14 0.34 + + + +* ++ ++ # peak 1581 # SUP 4.76 Upper HB3 MET 92 - HB3 PRO 93 3.56 14 0.15 0.27 ++ +*+ ++++++ + ++ # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HB3 TRP 27 - HN ASN 28 3.92 6 0.07 0.15 + *+ +++ # peak 2431 # SUP 5.76 Upper HG3 GLN 30 - HE21 GLN 30 3.92 17 0.20 0.24 +* +++++++++ + +++++ # peak 2452 # SUP 3.60 Upper QG2 ILE 56 - HA ALA 110 3.49 8 0.08 0.19 + + +++ *+ + # peak 2494 # SUP 0.72 HA PHE 55 - QG2 ILE 56 # SUP 3.53 Upper HN ILE 56 - QG2 ILE 56 3.07 8 0.09 0.18 + ++ + + * ++ # peak 2497 # SUP 5.69 Upper HG LEU 40 - QG2 VAL 70 3.60 10 0.10 0.31 +++* + +++++ # peak 2556 # SUP 5.03 Upper HB VAL 43 - HN MET 96 3.91 6 0.05 0.20 + * ++ + + # peak 2598 # SUP 1.50 Upper QD1 ILE 56 - HN ALA 57 3.98 8 0.09 0.17 + + +++++* # peak 2694 # SUP 3.89 Upper QD1 ILE 56 - HN LYS+ 112 3.86 8 0.07 0.25 + ++ + + +* + # peak 2696 # SUP 1.74 Upper HN LEU 63 - QD1 LEU 63 3.77 8 0.06 0.15 *+++ + + + + # peak 2779 # SUP 6.54 Upper QD2 LEU 73 - HN LYS+ 74 4.11 10 0.11 0.19 + + +++ * + ++ + # peak 2897 # SUP 6.09 Upper HA ILE 89 - QD1 ILE 89 3.31 8 0.06 0.21 + ++ + ++ * + # peak 2957 # SUP 5.98 Upper QG2 ILE 89 - QG GLN 90 3.79 9 0.09 0.22 ++++* + + + + # peak 2968 # SUP 5.15 Upper QD1 LEU 63 - HB3 PHE 95 3.86 10 0.12 0.24 + +*+ +++ +++ # peak 3040 # SUP 0.86 HB3 PHE 95 - QD2 LEU 115 # SUP 0.63 Upper HB2 MET 96 - HN PHE 97 4.13 9 0.10 0.22 + + *+ ++ + ++ # peak 3049 # SUP 6.07 Upper QD1 ILE 89 - HB2 MET 96 4.08 13 0.12 0.24 + ++++ + *++++++ # peak 3054 # SUP 1.50 Upper HA LEU 98 - HN ASP- 105 4.11 14 0.15 0.36 ++ + + ++++* +++++ # peak 3077 # SUP 3.56 Upper HA GLU- 100 - HN GLY 101 3.45 8 0.06 0.18 + + + * + + ++ # peak 3098 # SUP 3.83 Upper HA LYS+ 102 - HB ILE 103 4.28 6 0.08 0.25 * + ++ + + # peak 3132 # SUP 4.77 Upper HN LEU 115 - HG LEU 115 3.99 10 0.19 0.42 ++ +++ ++ *+ + # peak 3254 # SUP 7.41 Upper QD PHE 59 - HA ILE 119 4.32 6 0.09 0.13 ++ + +* + # peak 150 # SUP 1.50 Upper QD1 LEU 67 - QD PHE 72 4.45 8 0.10 0.33 + ++ *++ ++ # peak 186 # SUP 1.50 Angle PSI PRO 52 313.00 329.00 10 4.74 6.69 * ++ ++++++ + Angle PHI CYS 53 288.00 308.00 8 4.36 6.18 * +++ +++ + Angle PSI CYS 53 308.00 328.00 12 5.08 7.39 * ++++ + ++ ++ ++ 42 violated distance constraints. 3 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.53 +/- 0.12 A (0.39..0.79 A) Average heavy atom RMSD to mean : 0.98 +/- 0.10 A (0.85..1.22 A)