Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 18.55 84 29.2 0.93 18 17.0 0.38 10 128.9 11.96 2 18.72 81 27.3 1.00 20 19.9 0.37 13 163.6 11.81 3 18.79 71 26.4 0.82 21 17.3 0.47 15 158.8 11.96 4 18.82 78 28.0 0.90 20 18.9 0.46 13 168.8 11.18 5 19.03 83 28.8 1.53 13 15.6 0.39 15 172.0 12.23 6 19.62 73 26.3 1.03 20 18.7 0.40 14 176.4 14.56 7 19.64 71 27.5 1.10 18 17.6 0.46 14 142.9 13.09 8 19.82 85 27.8 1.04 13 17.5 0.54 19 199.1 15.80 9 19.97 75 27.0 1.05 28 19.8 0.58 14 154.7 11.81 10 20.01 80 28.9 1.12 16 17.5 0.41 18 178.7 11.98 11 20.34 88 31.0 1.20 18 16.5 0.38 18 161.8 13.06 12 20.41 81 28.9 0.97 20 21.0 0.42 14 187.3 15.11 13 20.77 91 32.1 1.08 18 16.9 0.44 14 159.3 16.57 14 20.94 79 28.8 1.13 19 18.2 0.42 14 173.3 12.43 15 20.97 79 27.6 1.41 22 19.5 0.39 16 180.5 13.74 16 21.09 81 29.9 1.13 21 20.4 0.43 12 150.8 12.10 17 21.25 78 25.9 1.20 22 20.5 0.40 16 228.6 24.61 18 21.26 79 29.0 0.96 18 19.9 0.46 15 181.3 15.64 19 21.26 87 29.8 1.04 18 21.1 0.43 18 201.3 13.34 20 21.29 78 27.9 0.98 24 20.5 0.44 17 178.8 16.90 Ave 20.13 80 28.4 1.08 19 18.7 0.43 15 172.3 13.99 +/- 0.94 5 1.5 0.16 3 1.6 0.05 2 21.5 2.97 Min 18.55 71 25.9 0.82 13 15.6 0.37 10 128.9 11.18 Max 21.29 91 32.1 1.53 28 21.1 0.58 19 228.6 24.61 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 GLU- 40 - HN GLU- 90 3.84 8 0.09 0.37 + + + + +++* # peak 207 # SUP 0.75 Upper HN GLU- 40 - HB3 LYS+ 77 3.78 8 0.10 0.62 + ++ ++ + * + # peak 272 # SUP 0.75 HN GLU- 40 - HB2 LYS+ 80 # SUP 0.02 Upper HN PHE 60 - QE PHE 60 4.99 17 0.19 0.47 +++++++++++++ * +++ # peak 319 # SUP 5.16 Upper HN PHE 60 - HB ILE 61 4.50 16 0.34 1.13 + ++++++++++*+ + ++ # peak 325 # SUP 4.60 HG3 PRO 46 - HN PHE 60 # SUP 1.00 Upper QD2 LEU 50 - HN HIS 51 5.00 12 0.16 0.45 + +*+ +++ ++ ++ + # peak 437 # SUP 6.74 Upper HN HIS 51 - HB3 TYR 59 5.16 14 0.13 0.31 * + + +++ ++++ ++++ # peak 439 # SUP 1.22 Upper HB3 TYR 59 - HN ILE 61 4.67 20 0.98 1.53 ++++*+++++++++++++++ # peak 461 # SUP 2.83 Upper HN HIS 69 - HB3 PHE 70 4.86 20 0.35 0.51 +++++++++++*++++++++ # peak 491 # SUP 5.37 Upper HN HIS 75 - HB3 LYS+ 76 3.76 20 0.29 0.48 ++++++*+++++++++++++ # peak 519 # SUP 5.03 HN HIS 75 - HB3 LYS+ 77 # SUP 3.51 HN HIS 75 - HB2 ARG+ 78 # SUP 1.61 Upper HN HIS 75 - HG2 ARG+ 78 5.07 15 0.22 0.44 + +++ ++*++++ + +++ # peak 530 # SUP 0.48 HN HIS 75 - HG2 LYS+ 77 # SUP 2.31 HN HIS 75 - HB2 LEU 79 # SUP 0.60 Upper HG LEU 79 - HN LYS+ 80 4.62 20 0.72 1.05 ++++++++++++++++*+++ # peak 550 # SUP 7.65 Upper HG3 ARG+ 78 - HN LYS+ 80 4.01 20 0.30 0.42 +++++++++++++++*++++ # peak 551 # SUP 3.36 Upper HN LYS+ 67 - QE PHE 70 5.14 18 0.19 0.39 ++++++++++++ + ++++* # peak 575 # SUP 3.65 Upper HN LEU 79 - HG LEU 79 3.88 19 0.32 0.68 ++++++ +++*+++++++++ # peak 585 # SUP 8.43 Upper HG3 ARG+ 71 - HN SER 72 4.34 8 0.08 0.34 + + ++ ++ * + # peak 626 # SUP 4.08 HB3 LEU 66 - HN SER 72 # SUP 0.96 Upper HN GLY 48 - HA1 GLY 49 4.50 7 0.13 0.76 *+++ + + + # peak 694 # SUP 4.49 HN GLY 48 - HA ILE 61 # SUP 1.50 Upper HA PRO 46 - HN GLY 48 4.89 8 0.09 0.31 + + ++ + + +* # peak 696 # SUP 3.81 Upper HB2 LEU 45 - HN GLY 48 5.50 8 0.11 0.46 + + +* + + ++ # peak 698 # SUP 4.08 Upper HN ARG+ 52 - HB2 LEU 79 4.39 15 0.24 0.63 ++++ + ++ +++++* + + # peak 739 # SUP 7.87 Upper HN ARG+ 52 - HN CYS 53 4.19 20 0.32 0.37 ++++++++++++++++++*+ # peak 741 # SUP 4.27 Upper HN ARG+ 52 - HB2 PHE 60 5.09 18 0.26 0.60 +++++++++++ +++*+ ++ # peak 745 # SUP 3.16 Upper HN ARG+ 52 - QD TYR 59 5.21 11 0.17 0.55 + + + +*+ +++ ++ # peak 748 # SUP 3.42 Upper HN CYS 53 - HB2 LEU 79 4.33 19 0.44 0.71 ++++++++ ++++++++++* # peak 755 # SUP 4.25 HN CYS 53 - QB ALA 55 # SUP 1.39 Upper HG2 ARG+ 52 - HN CYS 53 4.69 10 0.10 0.22 *+ + ++++ + + + # peak 760 # SUP 5.43 Upper HG3 ARG+ 52 - HN CYS 53 4.88 12 0.11 0.38 ++ + ++++ *+ + + + # peak 762 # SUP 5.83 Upper HA PRO 43 - HN LEU 45 4.86 10 0.16 0.66 + ++++ + + +* + # peak 789 # SUP 2.28 Upper HG LEU 54 - HN ALA 55 4.75 7 0.24 0.79 * + + + + ++ # peak 799 # SUP 6.05 Upper HN ALA 55 - HN ALA 57 4.92 20 0.45 0.98 +++++++++++++++++++* # peak 801 # SUP 3.96 Upper HN GLY 49 - HB3 LEU 50 4.85 13 0.15 0.33 ++++ + ++ *++ + + + # peak 865 # SUP 5.24 Upper HN GLY 49 - QE TYR 59 5.21 7 0.06 0.30 + ++ +*+ + # peak 873 # SUP 2.69 Upper HN PHE 41 - HG2 LYS+ 77 4.88 19 0.31 0.57 +++++++++++*++++++ + # peak 938 # SUP 0.99 Upper HB3 LEU 45 - HN GLY 48 5.43 6 0.06 0.32 *+ +++ + # peak 1478 # SUP 4.21 HN GLY 48 - HB3 LEU 50 # SUP 2.68 HN GLY 48 - HB2 LEU 50 # SUP 1.63 Upper HN PHE 41 - HB2 ASP- 42 5.50 8 0.13 0.84 + + + ++++ * # peak 1511 # SUP 3.12 Upper QD2 LEU 54 - HN LEU 66 4.60 17 0.31 0.67 +++++++ ++++ ++ +*++ # peak 1518 # SUP 1.88 Upper QG2 THR 68 - HA HIS 69 3.53 19 0.23 0.37 + *+++++++++++++++++ # peak 51 # SUP 3.52 Upper HA GLU- 40 - HB3 TYR 87 4.64 7 0.13 0.64 + + + + ++ * # peak 275 # SUP 0.67 Upper HA LEU 50 - QD2 LEU 50 3.39 12 0.20 0.55 * +++++++ ++ ++ # peak 319 # SUP 4.97 Upper HB2 PHE 60 - HB3 ASN 65 2.40 20 0.47 0.75 +++++++++++++++++++* # peak 553 # SUP 5.68 Upper HA GLU- 40 - HB3 GLU- 90 3.80 6 0.09 0.28 + +* + + + # peak 679 # SUP 1.49 Upper HG LEU 45 - HD2 ARG+ 52 5.05 12 0.22 0.66 ++ + ++++++ +* + # peak 822 # SUP 0.56 HG LEU 45 - HB2 TYR 59 # SUP 1.38 Upper HD3 LYS+ 77 - HG3 LYS+ 80 2.91 8 0.11 0.41 +* + ++ + ++ # peak 871 # SUP 0.53 Upper QD2 LEU 54 - HD2 LYS+ 76 2.97 12 0.26 0.67 +++ +++ ++* +++ # peak 907 # SUP 0.56 QD2 LEU 54 - HG2 LYS+ 67 # SUP 1.31 HB2 ARG+ 52 - QD2 LEU 54 # SUP 2.43 Upper HB3 LEU 54 - HB3 LEU 66 2.99 20 0.48 0.69 +++++++++*++++++++++ # peak 1109 # SUP 3.99 HB2 LEU 54 - HB3 LEU 66 # SUP 4.00 Upper HG LEU 45 - QD2 LEU 50 3.90 17 0.41 0.78 ++ +++*++++++ +++ ++ # peak 1260 # SUP 3.00 Upper HB3 HIS 69 - HB3 PHE 70 4.06 20 0.48 0.61 ++*+++++++++++++++++ # peak 1506 # SUP 6.41 Upper HN HIS 69 - HA PHE 70 4.71 20 0.35 0.38 ++++++++++++++*+++++ # peak 1514 # SUP 4.97 Upper HG12 ILE 61 - HA ASN 65 5.07 20 0.41 0.72 *+++++++++++++++++++ # peak 1584 # SUP 1.70 Upper HA PHE 60 - HG13 ILE 61 5.37 6 0.08 0.36 * + + + ++ # peak 1588 # SUP 5.86 Upper HB3 PHE 41 - HA PRO 43 4.47 12 0.13 0.32 +++ ++ ++++* + + # peak 1612 # SUP 1.52 HA GLU- 40 - HB2 PHE 41 # SUP 2.89 HA GLU- 40 - HB3 PHE 41 # SUP 3.23 HB2 PHE 41 - HA PRO 43 # SUP 0.88 Upper HN ALA 55 - HB3 LEU 66 4.55 15 0.30 0.83 + *+ +++++ +++++ ++ # peak 1638 # SUP 2.93 Upper HB3 LEU 66 - HA LYS+ 67 4.27 9 0.15 0.37 + + *++ + + ++ # peak 1644 # SUP 6.80 HA SER 63 - HB3 LEU 66 # SUP 4.66 HB3 LEU 66 - HA PHE 70 # SUP 2.07 Upper HA SER 63 - HG LEU 66 4.05 7 0.07 0.29 + + + + * + + # peak 1647 # SUP 4.43 HG LEU 66 - HA LYS+ 67 # SUP 7.14 HB3 SER 63 - HG LEU 66 # SUP 1.21 Upper HN GLY 49 - QD1 LEU 50 4.57 8 0.14 0.69 + + +++ * + + # peak 1686 # SUP 4.73 Upper HB3 ASP- 42 - HB2 LEU 45 5.16 10 0.20 0.58 +*+ +++++ ++ # peak 1705 # SUP 4.75 Upper QD2 LEU 54 - HD2 ARG+ 78 4.87 7 0.12 0.52 ++ ++++* # peak 1733 # SUP 2.94 HD2 ARG+ 78 - HG LEU 82 # SUP 0.18 Upper HB2 ARG+ 52 - HB2 TYR 59 5.14 8 0.11 0.60 + + * ++ + + + # peak 1767 # SUP 1.91 HB2 TYR 59 - HB3 LEU 79 # SUP 1.16 Upper HB2 ARG+ 52 - HB3 TYR 59 5.04 12 0.26 0.68 *++ + +++ +++ + + # peak 1768 # SUP 2.52 HG LEU 50 - HB3 TYR 59 # SUP 1.09 HB3 TYR 59 - HB3 LEU 79 # SUP 0.62 Upper HA LEU 45 - HB2 TYR 59 5.11 19 0.32 0.58 +++++*++++ +++++++++ # peak 1779 # SUP 2.45 Upper HN ASP- 62 - HB2 ASN 65 4.78 14 0.22 0.57 +* ++ +++++ ++ + ++ # peak 1792 # SUP 0.75 Upper HB2 ASP- 42 - HN LEU 45 5.48 9 0.19 0.75 + ++ +* ++++ # peak 1875 # SUP 6.01 Upper HA THR 68 - HA HIS 69 4.24 20 0.41 0.42 ++++++++++++++*+++++ # peak 1891 # SUP 3.84 Upper HA THR 68 - HB3 HIS 69 5.50 20 0.31 0.36 +++++*++++++++++++++ # peak 1892 # SUP 0.02 HB3 ASP- 62 - HA THR 68 # SUP 0.02 HB2 PHE 60 - HA THR 68 # SUP 0.02 Upper HA HIS 51 - HG LEU 66 4.08 19 0.42 0.81 *+++++++++++++ +++++ # peak 1897 # SUP 2.24 Upper HG LEU 66 - HN LYS+ 67 4.53 10 0.10 0.24 ++ ++ ++ + + *+ # peak 1903 # SUP 8.65 Upper QD1 LEU 66 - HN HIS 69 4.19 20 0.36 0.79 ++*+++++++++++++++++ # peak 1910 # SUP 5.39 Upper HA ARG+ 58 - HG LEU 79 4.44 17 0.32 0.74 + ++++++++ +*++++++ # peak 1918 # SUP 1.88 Upper HN TYR 59 - HG LEU 79 4.73 17 0.20 0.37 +++++ ++++++++ +*++ # peak 1920 # SUP 0.02 HE1 HIS 75 - HG LEU 79 # SUP 0.02 HN LYS+ 77 - HG LEU 79 # SUP 0.02 Upper HA SER 63 - HB3 LEU 66 3.96 12 0.16 0.36 +++++ +++ + + * + # peak 1965 # SUP 4.66 HA SER 63 - HB3 LYS+ 67 # SUP 3.10 Upper HD3 ARG+ 78 - HG LEU 79 4.19 10 0.11 0.34 ++ + *+ ++ + ++ # peak 1988 # SUP 3.98 HD3 ARG+ 58 - HG LEU 79 # SUP 1.62 Upper QD2 LEU 45 - HA2 GLY 49 4.54 12 0.37 1.04 +++ +*+ ++ +++ + # peak 1998 # SUP 2.78 Upper HN ALA 55 - HB3 CYS 56 5.23 10 0.27 0.64 ++* ++++ ++ + # peak 2010 # SUP 4.20 Upper HB2 CYS 56 - HB3 ARG+ 58 4.51 10 0.15 0.40 + +++ + * ++++ # peak 2019 # SUP 3.36 HB2 CYS 56 - HG3 ARG+ 58 # SUP 2.08 Upper HB2 CYS 56 - HB2 ARG+ 58 5.17 11 0.14 0.40 + +*+ +++ + +++ # peak 2020 # SUP 3.37 HB2 CYS 56 - QD2 LEU 82 # SUP 1.32 Upper HB3 CYS 56 - HB2 ARG+ 58 4.71 6 0.07 0.30 ++* + + + # peak 2023 # SUP 2.44 HB3 CYS 56 - QD2 LEU 82 # SUP 1.11 HB3 CYS 56 - HG LEU 82 # SUP 1.17 Upper HA1 GLY 47 - HA ILE 61 4.21 13 0.20 0.53 +++ ++ ++ ++ ++*+ # peak 2077 # SUP 1.31 HA1 GLY 47 - HA1 GLY 49 # SUP 2.08 Upper HN LEU 50 - QD2 LEU 50 4.17 7 0.14 0.71 + + *++++ # peak 2104 # SUP 6.32 Upper HE ARG+ 52 - QD2 LEU 79 4.61 7 0.10 0.38 *+ + + + + + # peak 2113 # SUP 0.32 Upper HD3 ARG+ 52 - QD2 LEU 54 4.30 17 0.33 0.73 ++++ +*+++++++++ + + # peak 2127 # SUP 1.80 HB2 LEU 45 - HD3 ARG+ 52 # SUP 0.56 Upper HD3 ARG+ 52 - HB2 LEU 79 4.10 7 0.15 0.54 + +++++ * # peak 2133 # SUP 6.25 Upper HA LYS+ 67 - HB3 PHE 70 4.43 8 0.08 0.27 + + + * +++ + # peak 2189 # SUP 4.52 Upper HB2 SER 72 - HE1 HIS 75 4.89 20 0.43 0.80 +++++++++++++++++++* # peak 49 # SUP 0.71 HA CYS 56 - HE1 HIS 75 # SUP 0.02 Upper HA HIS 75 - HE1 HIS 75 4.91 19 0.39 0.66 ++++++++++ ++*++++++ # peak 50 # SUP 1.06 Upper HE1 HIS 75 - HB2 ARG+ 78 4.39 18 0.26 0.47 ++++++*+++ ++++++++ # peak 54 # SUP 0.83 Upper QD TYR 59 - HB2 LEU 79 4.12 20 0.66 1.03 +++++*++++++++++++++ # peak 91 # SUP 1.97 Upper HB3 TYR 59 - QD PHE 60 3.68 20 0.64 0.85 ++++*+++++++++++++++ # peak 109 # SUP 5.91 QD PHE 60 - HB2 HIS 69 # SUP 0.75 Upper QD PHE 60 - HB2 LEU 66 4.29 10 0.18 0.56 + + +++ + +* ++ # peak 112 # SUP 3.29 QD PHE 60 - QG2 ILE 61 # SUP 5.91 Upper HA CYS 53 - QD PHE 70 4.66 13 0.20 0.55 +* ++ + +++ ++ + ++ # peak 133 # SUP 0.83 Upper HG LEU 66 - QD PHE 70 4.14 7 0.10 0.25 + + ++ * ++ # peak 139 # SUP 2.78 Upper QE PHE 60 - HN LEU 66 4.02 15 0.53 0.90 ++ ++ *++++ ++ ++ ++ # peak 148 # SUP 2.96 Upper QE PHE 60 - HG LEU 66 4.17 19 0.44 0.73 +++++++ ++++++++*+++ # peak 157 # SUP 4.00 QE PHE 60 - QD1 ILE 61 # SUP 4.89 Upper HN LEU 66 - QE PHE 70 3.93 19 0.31 0.57 +++++*++++++++ +++++ # peak 166 # SUP 3.35 Upper HA2 GLY 49 - QE TYR 59 4.20 11 0.24 0.82 ++ +++++ * + ++ # peak 220 # SUP 3.42 Upper QE TYR 59 - HB2 LEU 79 4.16 6 0.08 0.31 ++ + + +* # peak 224 # SUP 2.65 Upper QD1 LEU 50 - QE TYR 59 4.57 8 0.17 0.65 + + + ++ * ++ # peak 227 # SUP 2.22 Angle PHI PHE 41 238.00 286.00 6 3.69 9.26 + + + * ++ Angle PSI CYS 53 118.00 150.00 6 2.43 7.91 ++ ++ *+ Angle PHI LEU 54 289.00 309.00 12 5.22 9.62 +++++++* + ++ + Angle PHI ALA 55 283.00 303.00 15 7.60 16.90 + ++ ++ +++++++ ++* Angle PHI TYR 59 206.00 254.00 11 6.57 16.57 + + ++ *++++ ++ Angle PHI THR 64 280.00 300.00 17 6.66 9.52 +++ +++++++++++ +*+ Angle PSI THR 64 309.00 329.00 18 9.30 15.64 +++++++++++++++ +*+ Angle PSI ASN 65 309.00 335.00 16 9.37 15.09 + + ++++++++++++* + Angle PHI LYS+ 67 285.00 305.00 15 7.60 11.34 + ++++++++ +++ * ++ Angle PHI THR 68 284.00 304.00 17 8.14 12.67 +++ +*++++++ ++++++ Angle PSI THR 68 309.00 329.00 15 5.54 6.86 ++*++++ ++++++ ++ Angle PHI HIS 69 285.00 305.00 15 5.82 8.48 ++ *+ +++++ ++ ++ ++ Angle PSI HIS 69 311.00 331.00 20 10.88 12.10 +++++++++++++++*++++ Angle PHI PHE 70 266.00 302.00 20 10.28 13.81 +++++++++++++++++++* Angle PSI PHE 70 329.00 5.00 20 10.12 13.09 ++++++*+++++++++++++ Angle PHI LYS+ 76 285.00 305.00 11 4.61 7.97 + * +++++ + +++ 94 violated distance constraints. 16 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.63 +/- 0.13 A (0.43..0.96 A) Average heavy atom RMSD to mean : 1.24 +/- 0.15 A (0.98..1.63 A)