Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 46.58 9 49.9 1.48 42 30.5 0.58 15 228.1 21.59 2 52.00 14 55.4 1.54 38 29.2 0.52 21 304.7 26.27 3 52.33 9 59.3 1.51 47 33.6 0.60 23 297.0 25.09 4 52.40 10 59.1 1.31 49 29.3 0.54 16 243.0 31.25 5 52.73 10 59.1 1.43 47 32.5 0.72 19 273.1 24.17 6 54.15 9 53.2 1.77 44 29.9 0.53 23 330.9 30.66 7 54.36 13 56.5 2.03 41 30.2 0.74 17 243.0 29.00 8 54.62 10 54.2 1.43 50 35.5 0.64 17 285.8 27.81 9 55.12 12 58.7 1.65 47 30.3 0.64 13 220.2 31.40 10 55.27 11 57.9 1.39 43 33.1 0.66 22 289.3 17.81 11 55.73 16 56.6 1.45 55 33.6 0.54 20 256.4 26.95 12 56.27 9 57.4 1.41 43 31.8 0.61 23 340.4 36.86 13 56.94 16 60.5 1.43 43 32.3 0.67 21 311.1 26.11 14 58.15 10 61.1 1.51 45 34.2 0.64 24 290.4 25.66 15 58.99 14 57.4 1.63 42 32.7 0.58 24 321.5 34.83 16 59.27 15 63.9 1.18 46 32.1 0.52 20 279.7 41.47 17 59.38 10 61.6 1.48 65 37.6 0.56 21 283.2 22.77 18 59.56 17 63.5 1.29 41 31.1 0.56 21 280.6 30.37 19 59.58 13 58.1 1.59 42 32.1 0.69 22 289.5 41.73 20 59.64 11 62.5 1.71 46 33.5 0.68 17 281.5 23.96 Ave 55.65 12 58.3 1.51 46 32.3 0.61 20 282.5 28.79 +/- 3.35 3 3.4 0.18 6 2.0 0.07 3 31.3 6.10 Min 46.58 9 49.9 1.18 38 29.2 0.52 13 220.2 17.81 Max 59.64 17 63.9 2.03 65 37.6 0.74 24 340.4 41.73 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.90 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HB3 TYR 59 - HN ILE 61 4.42 11 0.94 1.28 + + *++ +++++ + # peak 461 # SUP 4.69 HN ILE 61 - HB2 HIS 69 # SUP 0.91 Upper HN TYR 59 - HB2 PHE 60 4.65 10 0.85 1.43 * +++ + +++ ++ # peak 821 # SUP 6.92 HB3 HIS 51 - HN TYR 59 # SUP 0.20 Upper HA LEU 54 - HB3 LEU 66 3.24 6 0.81 1.27 ++ + *++ # peak 1349 # SUP 7.05 HA LEU 54 - HB2 ARG+ 78 # SUP 2.07 HB2 ARG+ 78 - HA GLN 81 # SUP 0.81 Upper HA PHE 70 - QE PHE 70 3.55 20 1.30 1.51 ++++++*+++++++++++++ # peak 1512 # SUP 5.77 Upper HA PHE 70 - HZ PHE 70 5.10 20 1.37 1.47 *+++++++++++++++++++ # peak 1516 # SUP 5.38 Upper HB3 TYR 59 - HB2 PHE 60 3.34 11 0.84 1.18 ++++ +* + ++ ++ # peak 1773 # SUP 8.65 HD2 ARG+ 58 - HB3 TYR 59 # SUP 5.45 HB2 CYS 53 - HB3 TYR 59 # SUP 1.66 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.75 Upper HB THR 68 - HN PHE 70 3.78 20 1.22 1.48 ++++++++++++++++*+++ # peak 2036 # SUP 2.93 HB THR 64 - HN PHE 70 # SUP 0.02 HB THR 64 - HN GLN 81 # SUP 0.02 HN GLY 49 - HB THR 64 # SUP 0.02 Upper HA LEU 66 - HA HIS 69 4.66 7 0.73 1.15 + + + ++ *+ # peak 2178 # SUP 2.34 Upper HA LYS+ 67 - QE PHE 70 3.47 13 0.96 1.71 +++ ++++ +++ ++ * # peak 170 # SUP 6.76 HB3 SER 63 - QE PHE 70 # SUP 0.34 Upper HB2 PHE 41 - HN LEU 50 3.83 10 0.85 1.65 ++ + + *++ + ++ # peak 140 # SUP 2.22 HB3 PHE 41 - HN LEU 50 # SUP 3.55 HB2 PHE 41 - HN ARG+ 58 # SUP 0.51 HB3 PHE 41 - HN ARG+ 58 # SUP 0.53 QD PHE 70 - QD2 LEU 79 # SUP 2.14 Upper HN PHE 60 - HB3 ASN 65 3.30 6 0.56 1.30 ++ + + + * # peak 273 # SUP 4.04 HN GLU- 40 - HG2 ARG+ 78 # SUP 2.24 HN GLU- 40 - HB2 LEU 79 # SUP 1.83 HN GLU- 40 - HG2 LYS+ 77 # SUP 1.55 HN GLU- 40 - QB ALA 57 # SUP 0.63 Upper HG LEU 50 - HN TYR 59 3.99 12 0.90 2.03 ++ ++*+ +++++ + # peak 46 # SUP 2.17 HN TYR 59 - HB3 LEU 79 # SUP 3.10 HE1 HIS 69 - QD1 LEU 79 # SUP 2.36 Angle PHI PHE 41 238.00 286.00 7 4.18 14.82 + + ++ + +* Angle PSI HIS 51 112.00 150.00 7 4.73 24.33 + + * + ++ + Angle PHI CYS 53 265.00 307.00 8 5.27 24.85 + + * ++ ++ + Angle PSI CYS 53 118.00 150.00 12 7.42 21.65 +++++* + + +++ + Angle PHI ALA 55 283.00 303.00 18 16.05 29.00 ++++++*++++++++ + ++ Angle PSI ALA 55 318.00 342.00 13 7.82 17.01 +++ ++*+ ++++ + + Angle PHI ARG+ 58 210.00 254.00 10 6.13 31.25 +*+ + ++ + +++ Angle PSI ARG+ 58 142.00 170.00 14 15.27 41.47 +++++ ++++ ++* + + Angle PHI TYR 59 206.00 254.00 15 14.56 41.73 +++ ++ + + ++++++ *+ Angle PSI PHE 60 142.00 176.00 16 10.74 16.42 +* + +++++++++++ + + Angle PHI THR 64 280.00 300.00 9 4.66 12.51 + ++ ++ ++ *+ Angle PSI THR 64 309.00 329.00 11 6.26 21.35 +++ * +++ ++ + + Angle PHI LEU 66 285.00 305.00 13 7.53 20.99 +*+ ++ ++++ + +++ Angle PSI LEU 66 307.00 327.00 10 7.40 22.77 + +++ ++ + + + * Angle PHI LYS+ 67 285.00 305.00 6 4.24 18.17 * + + + ++ Angle PHI HIS 69 285.00 305.00 16 10.78 18.47 ++*+++++ ++++++ + + Angle PHI PHE 70 266.00 302.00 14 15.87 30.66 +++ +*++ ++++++ + Angle PSI PHE 70 329.00 5.00 16 13.41 21.44 +++ ++++ ++*+++ + ++ Angle PHI HIS 75 286.00 306.00 7 4.24 14.20 + + ++ *++ Angle PSI HIS 75 304.00 324.00 8 4.42 12.78 ++ * +++++ Angle PHI LYS+ 76 285.00 305.00 9 5.76 12.65 ++ + * + + + ++ Angle PSI LYS+ 76 310.00 330.00 6 2.63 8.48 * + ++ + + Angle PHI LYS+ 77 285.00 305.00 10 6.34 17.57 ++ +++*++ ++ Angle PHI ARG+ 78 287.00 307.00 9 4.20 10.40 + ++ +* +++ + Angle PSI LEU 79 310.00 330.00 8 5.94 26.11 + +++ * + ++ Angle PHI LYS+ 80 286.00 306.00 6 2.96 11.04 +++ ++ * Angle PSI GLN 81 312.00 338.00 9 4.99 17.28 + +++ + * ++ + Angle PSI GLN 89 305.00 355.00 6 2.99 11.42 + * + + ++ Angle PHI GLU- 90 283.00 303.00 8 3.97 10.68 + + + * + +++ 12 violated distance constraints. 29 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 2.64 +/- 1.56 A (1.40..5.92 A) Average heavy atom RMSD to mean : 3.29 +/- 1.58 A (2.06..6.71 A)