Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.14 36 11.6 0.91 5 8.9 0.48 7 124.6 14.50 2 8.64 42 13.1 0.92 7 9.5 0.43 9 104.7 9.33 3 8.75 41 13.7 0.91 5 10.1 0.38 8 100.9 10.88 4 9.05 45 13.4 0.91 6 9.7 0.40 11 152.3 14.08 5 9.12 38 13.6 0.91 8 10.5 0.42 8 124.5 12.10 6 9.14 37 13.1 0.91 7 10.2 0.41 11 161.5 12.87 7 9.19 36 12.8 0.91 10 10.8 0.32 9 127.8 11.83 8 9.24 40 13.3 0.96 6 9.3 0.31 11 132.1 14.98 9 9.36 43 14.8 0.94 5 10.1 0.47 8 115.5 11.26 10 9.45 40 13.9 0.91 11 10.3 0.40 10 103.6 13.12 11 9.60 38 13.2 0.92 9 10.7 0.39 11 140.8 14.14 12 9.61 41 14.6 0.97 4 10.2 0.43 8 110.4 9.85 13 9.78 42 13.7 0.91 8 10.4 0.44 14 145.0 13.48 14 9.81 44 14.9 0.91 5 10.9 0.38 8 131.1 14.09 15 9.89 36 12.8 0.90 7 11.6 0.29 11 163.6 13.87 16 9.93 47 14.2 0.93 11 11.3 0.37 7 139.8 12.98 17 9.95 38 14.1 0.91 8 12.0 0.38 12 128.8 10.78 18 10.09 49 14.2 0.91 10 11.6 0.38 11 159.2 16.81 19 10.15 44 14.7 0.92 8 10.9 0.38 11 147.6 14.66 20 10.23 40 14.2 0.92 5 9.4 0.36 10 160.7 13.23 Ave 9.46 41 13.7 0.92 7 10.4 0.39 10 133.7 12.94 +/- 0.54 4 0.8 0.02 2 0.8 0.05 2 19.7 1.82 Min 8.14 36 11.6 0.90 4 8.9 0.29 7 100.9 9.33 Max 10.23 49 14.9 0.97 11 12.0 0.48 14 163.6 16.81 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 ASN 65 - HB2 LEU 66 5.49 7 0.06 0.31 + + ++ *++ # peak 425 # SUP 4.98 Upper HN HIS 51 - HB3 TYR 59 5.50 9 0.09 0.30 ++ ++ * + +++ # peak 439 # SUP 1.02 Upper HN HIS 51 - HB2 PHE 60 5.50 6 0.07 0.30 + + +* ++ # peak 441 # SUP 2.98 Upper HB3 LEU 66 - HN HIS 69 5.23 11 0.12 0.33 + +++ +++ + * ++ # peak 492 # SUP 5.58 Upper HN HIS 75 - HB3 LYS+ 76 4.00 20 0.27 0.42 +++++++++++++*++++++ # peak 519 # SUP 4.27 Upper HG3 ARG+ 78 - HN LYS+ 80 4.27 19 0.35 0.92 ++++++++++++++++++ * # peak 551 # SUP 3.32 Upper HN LYS+ 67 - QE PHE 70 5.47 14 0.13 0.26 ++ + ++ + ++++ +* ++ # peak 575 # SUP 2.93 Upper HG2 LYS+ 77 - HN LEU 79 4.08 20 0.52 0.68 ++++++++++++++*+++++ # peak 578 # SUP 3.02 Upper HN LEU 79 - HG3 LYS+ 80 4.24 15 0.19 0.49 ++++ +++ +++++++ * # peak 588 # SUP 4.75 Upper HN GLY 48 - HN LEU 50 3.46 17 0.34 0.71 ++++++++*+++ +++++ # peak 603 # SUP 3.37 Upper HG3 ARG+ 71 - HN SER 72 4.62 12 0.16 0.37 +++ + + ++ *+ + ++ # peak 626 # SUP 3.76 Upper HN ARG+ 52 - HB2 PHE 60 5.42 9 0.13 0.45 ++++ * ++ + + # peak 745 # SUP 3.69 Upper HN CYS 53 - QE PHE 60 4.79 7 0.08 0.19 + + ++ + *+ # peak 758 # SUP 2.41 Upper HG LEU 54 - HN ALA 55 5.06 8 0.08 0.29 + ++ + *+ ++ # peak 799 # SUP 5.92 Upper HN ALA 55 - HN ALA 57 5.24 20 0.62 0.90 ++++++++++++++++++*+ # peak 801 # SUP 3.31 Upper HN ASP- 44 - HG LEU 45 5.26 11 0.14 0.41 ++ +* + +++ +++ # peak 844 # SUP 3.78 Upper HN GLY 49 - HG LEU 50 3.74 8 0.07 0.16 * + + + + + ++ # peak 872 # SUP 5.01 Upper QD2 LEU 54 - HN LEU 66 4.90 6 0.07 0.27 ++ + * ++ # peak 1518 # SUP 2.07 Upper HA GLU- 40 - HG3 ARG+ 78 3.94 16 0.19 0.34 + + ++++++++++++*+ # peak 277 # SUP 3.29 Upper HA GLU- 40 - HG3 LYS+ 80 4.65 9 0.10 0.36 + + ++ + ++ +* # peak 279 # SUP 1.25 Upper HA SER 72 - HB3 LYS+ 73 3.80 20 0.46 0.51 ++*+++++++++++++++++ # peak 638 # SUP 2.75 Upper HA GLN 89 - HB3 GLU- 90 4.26 20 0.91 0.92 +++++++++++++++*++++ # peak 683 # SUP 1.92 Upper HA GLU- 40 - HD3 LYS+ 80 4.95 18 0.20 0.35 +++ *++++++++++++++ # peak 727 # SUP 1.42 Upper HB2 ARG+ 52 - HB2 LEU 79 3.89 17 0.16 0.39 + ++++++ +++++ *++++ # peak 1201 # SUP 4.49 Upper HG LEU 45 - QD2 LEU 50 4.63 16 0.19 0.45 +++ +++ +*++++++++ # peak 1260 # SUP 3.00 Upper HG LEU 45 - QD1 LEU 50 4.44 6 0.06 0.22 + +*+ + + # peak 1341 # SUP 2.87 Upper HA LEU 54 - HB3 LEU 66 3.96 20 0.38 0.73 +++++++++++++++*++++ # peak 1349 # SUP 4.97 Upper HA ARG+ 78 - HD3 ARG+ 78 4.94 6 0.08 0.21 + + * +++ # peak 1460 # SUP 5.88 Upper HA PHE 70 - QE PHE 70 4.33 20 0.43 0.54 ++++++++++++++++*+++ # peak 1512 # SUP 5.72 Upper HB2 LEU 66 - HA LYS+ 67 5.43 12 0.15 0.31 + + +* + ++++ +++ # peak 1646 # SUP 6.46 Upper HB3 LEU 45 - HN GLY 49 5.50 8 0.11 0.45 +++ *++ ++ # peak 1669 # SUP 3.25 Upper HA PHE 41 - HB2 ASP- 42 5.50 9 0.07 0.17 +++ + ++ *+ + # peak 1712 # SUP 3.49 Upper QB ALA 55 - HB3 LEU 66 5.40 7 0.07 0.25 + +* + + + + # peak 1721 # SUP 3.56 Upper HB2 ARG+ 52 - HB2 TYR 59 5.50 7 0.08 0.34 + + + + + * + # peak 1767 # SUP 0.98 Upper HD2 ARG+ 58 - HB3 TYR 59 4.08 20 0.29 0.37 ++++++++++++++*+++++ # peak 1773 # SUP 5.14 Upper HA PHE 60 - HB3 ASN 65 4.42 19 0.40 0.79 ++++++*++++++++++++ # peak 1781 # SUP 2.25 Upper HN PHE 60 - HB3 ASN 65 4.68 20 0.38 0.48 ++++++++*+++++++++++ # peak 1787 # SUP 2.20 Upper HN ALA 55 - HB2 CYS 56 5.50 10 0.19 0.41 ++ ++ ++ +*++ # peak 1826 # SUP 4.21 Upper HA HIS 51 - HG LEU 66 4.84 8 0.11 0.34 +* + + ++ ++ # peak 1897 # SUP 2.07 Upper QD1 LEU 66 - HN HIS 69 4.97 11 0.26 0.58 + + ++ + *++ +++ # peak 1910 # SUP 5.29 Upper HB2 HIS 69 - HN ARG+ 71 4.80 20 0.46 0.60 +++++++++++*++++++++ # peak 1947 # SUP 3.86 Upper HA SER 63 - HB3 LEU 66 5.12 13 0.14 0.49 + + +* +++ ++++++ # peak 1965 # SUP 3.95 Upper HB THR 68 - HN PHE 70 4.61 20 0.50 0.73 ++++++++++++++*+++++ # peak 2036 # SUP 2.88 Upper HA LEU 66 - HA HIS 69 5.50 7 0.09 0.36 + + *+ ++ + # peak 2178 # SUP 2.25 Upper HB THR 64 - HB3 ASN 65 5.13 11 0.12 0.26 ++++ ++* + + ++ # peak 2181 # SUP 4.53 Upper HE1 HIS 69 - QD PHE 70 4.89 6 0.09 0.27 + ++ + * + # peak 42 # SUP 1.98 Upper HD3 ARG+ 58 - QD TYR 59 4.25 18 0.18 0.35 +++*+++ ++ +++++++++ # peak 87 # SUP 4.68 Upper QD TYR 59 - HB2 PHE 60 4.32 20 0.76 0.97 +++++++++++*++++++++ # peak 88 # SUP 4.10 Upper QD1 LEU 45 - QD TYR 59 5.42 7 0.09 0.45 +++ +* + + # peak 93 # SUP 3.25 Upper HB2 LEU 45 - QD TYR 59 5.50 6 0.07 0.39 +++ * + + # peak 94 # SUP 1.74 Upper HB3 TYR 59 - QD PHE 60 4.66 12 0.12 0.23 + + +* + ++++ +++ # peak 109 # SUP 4.46 Upper HG LEU 50 - QE TYR 59 5.50 6 0.06 0.27 + + * + ++ # peak 223 # SUP 2.61 Angle PHI LEU 54 289.00 309.00 10 5.25 9.59 ++ + + ++*++ + Angle PHI ALA 55 283.00 303.00 19 11.10 14.98 +++++++*+++++++ ++++ Angle PSI ALA 55 318.00 342.00 17 6.85 10.74 ++++++ +++++++ *+++ Angle PHI THR 64 280.00 300.00 11 6.68 13.63 + * + + ++++ +++ Angle PSI THR 64 309.00 329.00 8 4.07 15.07 + + + ++ *++ Angle PSI LYS+ 67 317.00 337.00 7 3.94 11.26 + + *+ ++ + Angle PHI THR 68 284.00 304.00 15 9.02 14.66 ++ ++++ +++ +++ + *+ Angle PHI HIS 69 285.00 305.00 10 5.01 10.78 + + ++ +++ * ++ Angle PSI LYS+ 76 310.00 330.00 13 5.08 9.26 +++ ++++ * + ++++ Angle PHI LEU 79 285.00 305.00 8 4.52 12.37 + + ++* + ++ Angle PSI GLN 89 305.00 355.00 20 6.76 7.19 +++++++++++++++++*++ Angle PHI GLU- 90 283.00 303.00 19 5.45 5.93 +++++++++++*+++ ++++ 52 violated distance constraints. 12 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.68 +/- 0.24 A (0.41..1.42 A) Average heavy atom RMSD to mean : 1.21 +/- 0.23 A (0.92..1.94 A)