Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 38.76 21 44.2 1.40 30 25.7 0.59 16 214.4 18.96 2 40.84 25 45.2 1.41 24 24.1 0.50 19 263.7 27.81 3 41.84 25 45.8 1.33 41 29.3 0.56 21 287.8 25.85 4 42.63 26 48.8 1.25 39 28.6 0.78 17 197.5 17.38 5 42.78 23 48.9 1.47 41 28.9 0.53 16 214.1 29.53 6 42.83 21 46.3 1.13 46 28.9 0.49 26 334.5 22.64 7 42.86 27 50.3 1.20 40 29.5 0.54 17 234.5 16.51 8 43.84 21 46.8 1.67 37 29.0 0.59 18 286.1 28.66 9 43.85 22 45.6 1.20 34 28.3 0.58 20 311.5 27.41 10 44.17 23 45.9 1.19 38 26.1 0.69 24 321.0 23.44 11 44.88 23 46.9 1.78 46 29.9 0.64 20 253.9 25.37 12 45.04 29 51.0 1.28 37 28.8 0.53 23 294.0 22.10 13 46.05 25 49.6 1.56 33 27.0 0.68 22 262.2 22.86 14 46.07 25 52.2 1.58 40 29.2 0.59 15 187.5 19.05 15 46.25 23 47.3 1.72 34 28.4 0.60 18 252.5 19.66 16 46.54 25 48.6 1.12 44 35.3 0.63 19 234.2 22.90 17 46.61 25 45.2 1.19 47 29.5 0.55 27 364.4 27.00 18 46.81 29 46.2 1.42 45 27.0 0.61 24 344.3 24.39 19 47.00 29 51.0 1.73 40 27.2 0.43 22 235.8 18.55 20 48.03 22 49.9 0.97 54 34.7 0.65 20 288.9 23.71 Ave 44.39 24 47.8 1.38 40 28.8 0.59 20 269.1 23.19 +/- 2.31 3 2.3 0.23 7 2.5 0.08 3 48.5 3.78 Min 38.76 21 44.2 0.97 24 24.1 0.43 15 187.5 16.51 Max 48.03 29 52.2 1.78 54 35.3 0.78 27 364.4 29.53 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 GLU- 40 - HB3 GLN 81 4.27 6 0.34 1.10 + +++ + * # peak 275 # SUP 1.36 HN GLU- 40 - HB3 PRO 86 # SUP 0.08 Upper HN PHE 60 - HB ILE 61 4.36 15 0.80 1.49 ++ + +++++ + +*++++ # peak 325 # SUP 5.77 HG3 PRO 46 - HN PHE 60 # SUP 0.87 Upper HB3 TYR 59 - HN ILE 61 4.52 14 0.89 1.78 ++ + ++ ++*++++ + + # peak 461 # SUP 3.97 Upper HN ALA 57 - QD2 LEU 82 4.71 6 0.38 1.34 + + + + *+ # peak 476 # SUP 1.62 QD2 LEU 54 - HN ALA 57 # SUP 0.99 HN ALA 57 - HG LEU 82 # SUP 1.07 Upper HG3 ARG+ 78 - HN LYS+ 80 3.89 7 0.53 1.10 ++ + *+ + + # peak 551 # SUP 2.85 HN LYS+ 80 - HB3 GLU- 90 # SUP 0.69 Upper HG2 LYS+ 77 - HN LEU 79 3.71 16 0.90 1.67 ++ + ++*+++++++ +++ # peak 578 # SUP 2.48 Upper HN GLY 47 - HA1 GLY 49 5.20 8 0.48 0.88 * ++ + +++ + # peak 707 # SUP 1.74 HN GLY 47 - HA ILE 61 # SUP 0.46 Upper HN CYS 53 - HB2 LEU 79 4.19 8 0.52 1.13 *+ + + ++ ++ # peak 755 # SUP 3.31 HN CYS 53 - HG2 ARG+ 78 # SUP 3.33 HN CYS 53 - QB ALA 55 # SUP 1.33 Upper HG LEU 54 - HN ALA 55 4.60 9 0.43 0.88 +++++ + + + * # peak 799 # SUP 5.58 Upper HN ALA 55 - HN ALA 57 4.76 10 0.45 1.11 * +++ ++ + + + + # peak 801 # SUP 3.82 HN ALA 55 - HN LYS+ 67 # SUP 1.27 Upper HN TYR 59 - HB2 PHE 60 4.75 14 0.76 1.38 ++ + ++ +++++*+ + + # peak 821 # SUP 5.53 HB3 HIS 51 - HN TYR 59 # SUP 0.02 Upper HA TYR 59 - HN ASP- 62 5.04 15 0.73 1.29 +++++++ ++ ++* + ++ # peak 887 # SUP 3.74 Upper HN PHE 41 - HG3 ARG+ 78 4.32 6 0.44 0.94 + + + + +* # peak 934 # SUP 1.79 HN PHE 41 - HB3 GLU- 90 # SUP 0.15 HN PHE 41 - HG3 PRO 43 # SUP 0.23 HN PHE 41 - HB3 PRO 43 # SUP 0.23 Upper HN HIS 69 - HZ PHE 70 4.91 16 0.74 0.98 +*++++++ ++++ ++ ++ # peak 1234 # SUP 5.12 Upper HA LEU 50 - QD2 LEU 50 3.23 7 0.31 0.89 + + + + + * + # peak 319 # SUP 5.98 Upper HB3 SER 72 - HB3 LYS+ 73 3.11 15 0.69 0.96 ++++ +++++ ++ ++*+ # peak 638 # SUP 2.52 HA SER 72 - HB3 LYS+ 73 # SUP 3.72 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.37 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.73 HA PHE 41 - HB2 LYS+ 80 # SUP 0.16 Upper HB2 ARG+ 52 - HB2 LEU 79 3.18 7 0.47 1.72 + + + +* + + # peak 1201 # SUP 4.00 HB2 ARG+ 52 - HG2 ARG+ 78 # SUP 3.50 Upper HA LEU 54 - HB3 LEU 66 3.23 18 0.96 1.46 ++++++ +++++++++++* # peak 1349 # SUP 5.57 Upper HA LEU 79 - HA LYS+ 80 3.69 6 0.32 0.99 + + ++ *+ # peak 1405 # SUP 5.17 HA LEU 79 - HA GLN 81 # SUP 1.71 HA LEU 54 - HA LEU 79 # SUP 0.83 HA LEU 50 - HA LEU 79 # SUP 0.75 Upper HA PHE 60 - HB ILE 61 4.76 7 0.57 0.90 + + + +*+ + # peak 1577 # SUP 4.32 HA TYR 59 - HB ILE 61 # SUP 3.34 Upper HG12 ILE 61 - HA ASP- 62 4.84 9 0.45 0.99 + ++*+ + +++ # peak 1583 # SUP 3.83 Upper HB2 PHE 41 - QD2 LEU 50 4.58 8 0.43 1.15 +++ +++ +* # peak 1611 # SUP 2.23 HB3 PHE 41 - QD2 LEU 50 # SUP 1.27 Upper HB3 LYS+ 77 - HD2 ARG+ 78 4.40 6 0.37 0.99 + + + * + + # peak 1730 # SUP 2.33 HB3 LEU 66 - HD2 ARG+ 78 # SUP 0.75 HB3 LYS+ 76 - HD2 ARG+ 78 # SUP 0.18 HB3 LYS+ 67 - HD2 ARG+ 78 # SUP 0.15 Upper HD2 ARG+ 58 - HB3 TYR 59 3.33 10 0.64 1.28 ++ ++ +* + + ++ # peak 1773 # SUP 6.33 HB3 TYR 59 - HB2 PHE 60 # SUP 8.08 HB2 CYS 53 - HB3 TYR 59 # SUP 2.18 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.69 Upper HN PHE 60 - HB3 ASN 65 3.83 7 0.31 1.01 * + + +++ + # peak 1787 # SUP 2.95 Upper QD1 LEU 66 - HN HIS 69 4.06 11 0.62 1.09 ++ ++ + ++ + *++ # peak 1910 # SUP 7.23 Upper HA SER 63 - HB3 LEU 66 3.84 9 0.56 1.06 ++++ +++ * + # peak 1965 # SUP 4.48 HA SER 63 - HB3 LYS+ 67 # SUP 2.91 Upper HA SER 63 - HB2 LEU 66 4.66 6 0.25 0.75 * ++ ++ + # peak 1966 # SUP 4.35 Upper HB3 LEU 66 - HB3 HIS 75 3.65 11 0.63 1.47 + + +++ * ++ ++ + # peak 2027 # SUP 1.02 HG3 ARG+ 71 - HB2 HIS 75 # SUP 1.34 HG3 ARG+ 71 - HB3 HIS 75 # SUP 1.38 HB3 LEU 66 - HB2 HIS 75 # SUP 0.16 Upper HB3 ASP- 74 - HE1 HIS 75 4.86 12 0.64 1.11 +++++ +++ + ++* # peak 52 # SUP 1.88 HB3 HIS 69 - HE1 HIS 75 # SUP 0.75 HB3 ASP- 62 - HE1 HIS 75 # SUP 0.02 HB2 PHE 60 - HE1 HIS 75 # SUP 0.02 HB2 CYS 53 - HE1 HIS 75 # SUP 0.02 Upper HA CYS 53 - QD PHE 70 5.50 6 0.37 1.22 + * + + + + # peak 133 # SUP 1.41 Upper HA LYS+ 67 - QE PHE 70 3.85 7 0.56 1.03 ++ + * ++ + # peak 170 # SUP 6.37 Upper HB3 TYR 59 - HZ PHE 60 5.50 7 0.49 1.11 + +++ + + * # peak 188 # SUP 5.48 HZ PHE 60 - HB2 HIS 69 # SUP 0.75 Angle PHI PHE 41 238.00 286.00 10 4.96 17.31 + *+ + ++++++ Angle PHI ASP- 42 231.00 279.00 6 3.46 24.57 + *+ ++ + Angle PSI ASP- 42 118.00 152.00 10 6.42 25.37 ++ ++ ++*+ ++ Angle PSI PRO 46 122.00 150.00 8 5.03 16.13 + ++ ++ +* + Angle PHI HIS 51 235.00 277.00 8 4.05 14.72 +*+++ + + + Angle PSI HIS 51 112.00 150.00 14 12.14 25.85 ++* + +++ ++ ++++ + Angle PSI ARG+ 52 129.00 163.00 10 5.74 16.79 * + +++ ++ ++ + Angle PHI CYS 53 265.00 307.00 14 8.26 18.96 * ++++ ++ + ++ ++++ Angle PHI LEU 54 289.00 309.00 7 4.43 15.66 * + + + +++ Angle PHI ALA 55 283.00 303.00 20 17.36 29.53 ++++*+++++++++++++++ Angle PSI ALA 55 318.00 342.00 12 5.44 12.21 +* + ++++++ + ++ Angle PHI ARG+ 58 210.00 254.00 11 6.74 23.47 ++ + * ++++ + ++ Angle PSI PHE 60 142.00 176.00 16 16.08 27.81 *++++++++++ +++++ Angle PHI THR 64 280.00 300.00 11 6.27 16.51 ++ + +* + + ++ + + Angle PSI THR 64 309.00 329.00 8 4.24 14.88 + + + +* + + + Angle PSI LEU 66 307.00 327.00 9 4.93 11.91 + *+++ + + ++ Angle PSI THR 68 309.00 329.00 10 5.61 16.25 + +++ * + + ++ + Angle PHI HIS 69 285.00 305.00 16 8.29 17.48 + ++++++ + +++++*++ Angle PHI PHE 70 266.00 302.00 19 12.80 18.64 ++++++++++++++ ++++* Angle PSI PHE 70 329.00 5.00 8 3.13 9.46 + +*++++ + Angle PSI LYS+ 73 314.00 334.00 7 3.17 10.15 + +++ + + * Angle PSI HIS 75 304.00 324.00 12 7.66 20.93 ++ + + +*+ ++ +++ Angle PHI LYS+ 76 285.00 305.00 11 6.49 16.69 + ++ + ++ * + +++ Angle PSI LYS+ 76 310.00 330.00 10 8.37 27.41 + + + *+ ++ + + + Angle PHI LYS+ 77 285.00 305.00 11 9.13 25.49 + + *++++ + + ++ Angle PSI LYS+ 77 308.00 328.00 7 4.10 16.84 * + + ++ + + Angle PHI ARG+ 78 287.00 307.00 12 5.72 11.41 +++ + + *++++ ++ Angle PSI ARG+ 78 312.00 332.00 14 6.29 11.12 + ++++++ ++ + ++*+ Angle PHI LEU 79 285.00 305.00 9 7.92 27.46 * + ++ + + +++ Angle PHI LYS+ 80 286.00 306.00 11 5.75 16.60 + + * +++++ +++ Angle PHI GLN 89 278.00 300.00 6 3.16 9.89 ++ + *+ + 33 violated distance constraints. 31 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 2.65 +/- 0.35 A (1.92..3.23 A) Average heavy atom RMSD to mean : 3.18 +/- 0.34 A (2.54..3.81 A)