Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 55.08 31 55.0 1.50 47 32.7 0.74 16 260.0 25.90 2 55.31 30 57.2 1.48 55 34.8 0.59 15 208.8 26.30 3 56.34 30 57.3 1.49 53 34.9 0.53 18 258.4 26.89 4 56.77 27 57.9 1.53 57 35.7 0.54 23 318.7 24.54 5 57.77 30 58.1 1.47 55 34.4 0.67 17 273.7 30.57 6 58.06 28 57.9 1.49 56 35.7 0.81 20 257.4 26.72 7 58.34 33 60.5 1.37 52 36.7 0.74 21 289.9 22.93 8 58.38 32 58.8 1.48 59 37.1 0.68 17 280.6 26.73 9 59.41 33 61.8 1.45 60 39.8 0.58 21 257.5 24.98 10 59.41 32 60.2 1.49 50 37.8 0.82 20 260.9 25.40 11 59.64 35 60.9 1.38 59 38.0 0.68 20 287.9 20.74 12 60.42 36 63.0 1.37 64 40.4 0.69 24 283.9 20.20 13 60.64 26 57.8 1.95 64 40.1 0.63 15 217.5 25.85 14 60.68 35 56.4 1.55 56 35.9 0.61 20 264.8 31.90 15 60.85 39 62.3 1.56 59 37.9 0.58 21 258.8 28.54 16 61.02 31 59.3 1.41 65 40.3 0.63 19 247.5 27.31 17 61.24 35 57.1 1.63 64 38.3 0.76 20 252.0 29.70 18 61.45 40 66.1 1.45 65 40.1 0.66 20 258.3 22.99 19 61.60 38 62.3 1.41 68 39.1 0.82 19 277.6 30.48 20 61.75 32 60.8 1.42 59 39.8 0.70 18 266.5 29.15 Ave 59.21 33 59.5 1.49 58 37.5 0.67 19 264.0 26.39 +/- 2.06 4 2.6 0.12 5 2.2 0.09 2 23.5 3.08 Min 55.08 26 55.0 1.37 47 32.7 0.53 15 208.8 20.20 Max 61.75 40 66.1 1.95 68 40.4 0.82 24 318.7 31.90 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN PHE 60 - QE PHE 60 4.78 6 0.53 0.86 * +++++ # peak 319 # SUP 5.23 Upper HN HIS 51 - HB3 TYR 59 4.95 6 0.40 1.03 *+ + + ++ # peak 439 # SUP 1.94 Upper HB3 TYR 59 - HN ILE 61 4.48 20 0.82 1.00 *+++++++++++++++++++ # peak 461 # SUP 4.06 Upper HG LEU 79 - HN LYS+ 80 4.43 8 0.59 0.91 ++* + ++ ++ # peak 550 # SUP 7.65 Upper HG3 ARG+ 78 - HN LYS+ 80 3.85 7 0.54 0.78 ++ + + * ++ # peak 551 # SUP 3.47 HN LYS+ 80 - HB3 GLU- 90 # SUP 0.35 Upper HG2 LYS+ 77 - HN LEU 79 3.67 18 0.86 1.55 ++++ ++++++++*+++++ # peak 578 # SUP 2.54 QB ALA 57 - HN LEU 79 # SUP 0.02 Upper HN GLY 48 - HA1 GLY 49 4.32 6 0.38 0.92 + +*++ + # peak 694 # SUP 4.02 HN GLY 48 - HA ILE 61 # SUP 1.50 Upper HN CYS 53 - HB2 LEU 79 4.15 10 0.58 0.82 + + ++ ++ ++ + * # peak 755 # SUP 4.70 HN CYS 53 - QB ALA 55 # SUP 1.42 HN CYS 53 - HG2 ARG+ 78 # SUP 0.48 Upper HG LEU 54 - HN ALA 55 4.55 7 0.36 1.03 + + + +*+ + # peak 799 # SUP 6.09 Upper HN ALA 55 - HN ALA 57 4.72 6 0.45 1.09 + + *+ + + # peak 801 # SUP 3.98 HN ALA 55 - HN LYS+ 67 # SUP 1.27 Upper HN TYR 59 - HB3 LEU 79 4.39 19 1.06 1.41 +++ ++++++++++++++*+ # peak 817 # SUP 4.20 HG LEU 50 - HN TYR 59 # SUP 1.42 Upper HN TYR 59 - HB2 PHE 60 4.71 20 1.27 1.53 +++*++++++++++++++++ # peak 821 # SUP 5.05 HB3 HIS 51 - HN TYR 59 # SUP 0.11 Upper HN HIS 69 - HZ PHE 70 4.86 13 0.61 0.83 + *++ +++++ ++++ # peak 1234 # SUP 5.19 Upper HA CYS 56 - HD3 ARG+ 58 5.50 17 0.98 1.46 +++ ++++ *++++++++ + # peak 453 # SUP 0.24 HD3 ARG+ 58 - HA GLN 89 # SUP 0.02 HD3 ARG+ 58 - HA VAL 84 # SUP 0.02 HD3 ARG+ 58 - HB2 SER 72 # SUP 0.02 Upper HA SER 72 - HB3 LYS+ 73 3.14 16 0.72 0.92 +++++ +*++ +++++ ++ # peak 638 # SUP 3.18 HB3 SER 72 - HB3 LYS+ 73 # SUP 2.98 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.73 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.51 HA PHE 41 - HB2 LYS+ 80 # SUP 0.14 Upper HB3 LEU 54 - HB3 LEU 66 2.93 10 0.65 1.37 ++ ++ +++* + + # peak 1109 # SUP 7.39 HB2 LEU 54 - HB3 LEU 66 # SUP 6.20 Upper HG LEU 54 - HB3 LEU 66 3.31 9 0.41 1.23 + + ++ ++*+ + # peak 1110 # SUP 5.56 Upper HA LEU 54 - HB3 LEU 66 3.76 8 0.54 0.84 + + +++ + +* # peak 1346 # SUP 5.56 HA ALA 55 - HB3 LEU 66 # SUP 3.61 HB3 LEU 66 - HB THR 68 # SUP 2.64 Upper HA LEU 54 - HB3 LEU 66 3.27 18 0.80 1.22 ++++++ +++++*++++ ++ # peak 1349 # SUP 5.56 HA LEU 54 - HB2 ARG+ 78 # SUP 2.23 Upper HA PHE 60 - HB ILE 61 4.81 19 0.73 0.87 ++*++++++++++++++++ # peak 1577 # SUP 6.30 HA TYR 59 - HB ILE 61 # SUP 1.69 Upper HA LYS+ 76 - HB3 LEU 79 4.57 14 0.63 0.86 ++ +++++++ *++++ # peak 1656 # SUP 2.25 Upper QB ALA 55 - HB3 LEU 66 4.46 16 0.94 1.50 * +++++++++ ++ ++++ # peak 1721 # SUP 3.86 Upper HG LEU 50 - HB3 TYR 59 4.94 6 0.45 0.77 + ++ + *+ # peak 1768 # SUP 2.47 HB2 ARG+ 52 - HB3 TYR 59 # SUP 2.32 HB3 TYR 59 - HB3 LEU 79 # SUP 1.82 HB3 ASP- 44 - HG LEU 50 # SUP 0.33 Upper HB3 TYR 59 - HB2 PHE 60 3.37 13 0.88 1.30 +++ + +++ +++++ * # peak 1773 # SUP 7.42 HD2 ARG+ 58 - HB3 TYR 59 # SUP 5.36 HB2 CYS 53 - HB3 TYR 59 # SUP 2.58 Upper HA PHE 60 - HB3 ASN 65 3.65 15 0.69 0.83 + *++++++++ + ++++ # peak 1781 # SUP 2.24 HA TYR 59 - HB3 ASN 65 # SUP 2.15 Upper HN PHE 60 - HB3 ASN 65 3.87 18 0.81 1.07 +++ ++ ++++++++*++++ # peak 1787 # SUP 3.95 Upper HG LEU 66 - QD PHE 70 4.06 15 0.71 0.88 + +++*++++++ + ++ + # peak 1902 # SUP 3.07 HG LEU 66 - HN HIS 69 # SUP 6.21 Upper QD1 LEU 66 - HZ PHE 70 4.54 8 0.36 1.02 ++ +++++* # peak 1905 # SUP 4.79 Upper QD1 LEU 66 - HN HIS 69 4.11 11 0.60 1.02 ++ + ++*+++++ # peak 1910 # SUP 7.39 Upper HA ARG+ 58 - HG LEU 79 4.35 6 0.47 1.50 + + +* + + # peak 1918 # SUP 2.14 Upper HN TYR 59 - HG LEU 79 4.63 15 0.71 1.00 ++++*+ + +++ ++ +++ # peak 1920 # SUP 5.43 HN LYS+ 77 - HG LEU 79 # SUP 1.06 HE1 HIS 75 - HG LEU 79 # SUP 0.98 Upper HA SER 63 - HB3 LEU 66 3.88 6 0.43 1.08 *+ + + + + # peak 1965 # SUP 4.60 HA SER 63 - HB3 LYS+ 67 # SUP 2.32 Upper QD2 LEU 45 - HA2 GLY 49 4.45 6 0.35 1.00 +++ + * + # peak 1998 # SUP 2.61 Upper HB THR 68 - HN PHE 70 3.81 20 1.41 1.63 ++++++++++++++++*+++ # peak 2036 # SUP 2.93 Upper HA LYS+ 73 - HN LYS+ 77 3.93 18 0.77 0.92 ++++++*++++++++ +++ # peak 2183 # SUP 5.52 Upper HN TYR 59 - QD1 LEU 79 4.97 11 0.55 1.18 ++++* + ++ + ++ # peak 2202 # SUP 2.61 HE1 HIS 75 - QD1 LEU 79 # SUP 0.47 Upper HE1 HIS 69 - QD2 LEU 79 5.50 17 0.87 1.26 ++++++ +*++++++++ + # peak 45 # SUP 2.34 Upper HE1 HIS 69 - QD1 LEU 79 5.05 20 1.06 1.50 ++++++++++++++*+++++ # peak 46 # SUP 1.10 Upper HB3 ASP- 74 - HE1 HIS 75 4.74 8 0.66 1.95 + + +++ * + + # peak 52 # SUP 1.90 HD2 ARG+ 58 - HE1 HIS 75 # SUP 0.02 HB2 CYS 53 - HE1 HIS 75 # SUP 0.02 HB2 PHE 60 - HE1 HIS 75 # SUP 0.02 Upper QE PHE 60 - HN LEU 66 4.79 8 0.38 0.80 + +*+ +++ + # peak 148 # SUP 2.96 QE PHE 60 - HN ARG+ 71 # SUP 0.24 Upper HA LYS+ 67 - QE PHE 70 3.76 17 1.06 1.46 + *+++++++++++ ++++ # peak 170 # SUP 6.71 Upper HZ PHE 60 - HB2 HIS 69 5.50 8 0.51 1.36 + * ++ + +++ # peak 188 # SUP 1.01 HB3 TYR 59 - HZ PHE 60 # SUP 5.00 Angle PHI PHE 41 238.00 286.00 13 6.82 13.87 ++ ++++ +*+++ ++ Angle PSI CYS 53 118.00 150.00 15 10.38 24.52 + *++++++ + ++ ++++ Angle PHI LEU 54 289.00 309.00 8 4.45 13.88 + +* +++ ++ Angle PSI LEU 54 313.00 343.00 11 6.90 20.74 +++ + + *++ +++ Angle PHI ALA 55 283.00 303.00 19 16.47 30.57 ++++*++++++++++ ++++ Angle PSI ALA 55 318.00 342.00 19 12.12 18.89 ++*++++++++++++++ ++ Angle PHI TYR 59 206.00 254.00 16 13.29 29.15 + ++++++ ++ ++++++ * Angle PSI PHE 60 142.00 176.00 19 10.60 17.57 +++++++++*++++ +++++ Angle PHI THR 64 280.00 300.00 14 6.32 9.55 ++ +*+++ + ++++ ++ Angle PSI THR 64 309.00 329.00 20 12.40 18.20 +++++++++++++++++*++ Angle PSI ASN 65 309.00 335.00 6 3.27 15.51 ++ + +*+ Angle PHI LEU 66 285.00 305.00 6 4.68 15.57 + + + *++ Angle PSI LEU 66 307.00 327.00 10 4.72 10.50 + +++ +*+++ + Angle PHI LYS+ 67 285.00 305.00 18 8.83 13.83 ++++++++++*+++ + +++ Angle PHI THR 68 284.00 304.00 12 6.10 12.61 + +*+++++ ++ + + Angle PSI THR 68 309.00 329.00 7 3.31 8.96 ++ ++++* Angle PHI HIS 69 285.00 305.00 19 10.16 18.64 ++++++++++++++++ +*+ Angle PHI PHE 70 266.00 302.00 20 23.81 31.90 +++++++++++++*++++++ Angle PSI PHE 70 329.00 5.00 20 15.02 19.09 *+++++++++++++++++++ Angle PHI ASP- 74 285.00 305.00 7 5.28 10.10 + *+ ++ + + Angle PSI HIS 75 304.00 324.00 7 4.02 10.14 + * + + + + + Angle PHI LYS+ 76 285.00 305.00 10 5.19 15.60 ++*++ + + ++ + Angle PSI LYS+ 77 308.00 328.00 16 9.12 20.41 ++++++ ++++++++*+ 42 violated distance constraints. 23 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.69 +/- 0.15 A (0.49..0.99 A) Average heavy atom RMSD to mean : 1.30 +/- 0.16 A (1.06..1.61 A)