Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 47.87 6 52.1 1.63 43 30.0 0.56 18 257.4 30.32 2 49.14 12 51.2 1.61 32 24.6 0.53 22 298.3 40.13 3 49.40 11 53.1 1.44 41 28.4 0.51 21 283.3 24.08 4 50.00 8 56.8 1.40 34 29.6 0.49 19 275.3 31.33 5 50.09 8 54.9 1.53 45 32.4 0.73 26 318.0 30.28 6 50.14 13 54.3 1.34 30 27.9 0.65 26 318.8 37.85 7 50.59 11 61.6 1.17 41 31.0 0.45 27 339.9 32.72 8 50.85 9 51.9 1.71 37 27.3 0.58 23 323.4 26.47 9 51.06 12 54.0 1.57 29 24.8 0.57 20 273.9 29.44 10 51.73 11 54.5 1.44 42 29.2 0.71 24 296.3 37.57 11 51.75 10 56.9 1.47 39 28.9 0.56 17 246.1 21.73 12 51.81 13 54.1 1.33 33 31.0 0.64 26 325.5 38.88 13 53.05 16 57.0 1.35 46 31.9 0.56 20 255.9 31.08 14 53.96 12 56.9 1.20 53 36.2 0.61 21 271.4 30.40 15 54.01 13 59.4 1.34 37 29.3 0.53 24 295.1 27.02 16 54.08 14 58.3 1.35 29 26.8 0.52 26 364.4 29.35 17 54.10 11 60.6 1.25 47 32.5 0.51 27 348.9 34.74 18 54.50 13 58.7 1.63 56 32.4 0.49 23 294.1 37.54 19 55.09 10 60.7 1.19 59 36.6 0.56 26 332.7 28.58 20 55.18 9 62.3 1.28 44 30.8 0.57 22 321.8 36.94 Ave 51.92 11 56.5 1.41 41 30.1 0.57 23 302.0 31.82 +/- 2.13 2 3.3 0.16 8 3.1 0.07 3 32.1 5.00 Min 47.87 6 51.2 1.17 29 24.6 0.45 17 246.1 21.73 Max 55.18 16 62.3 1.71 59 36.6 0.73 27 364.4 40.13 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 4.44 7 0.87 1.63 + + + ++* + # peak 461 # SUP 4.73 HN ILE 61 - HB2 HIS 69 # SUP 0.85 HB3 ASP- 44 - HN ILE 61 # SUP 0.02 Upper HN TYR 59 - HB2 PHE 60 4.67 6 0.67 1.10 + + + * ++ # peak 821 # SUP 7.18 HB3 HIS 51 - HN TYR 59 # SUP 0.18 Upper HN HIS 69 - HZ PHE 70 4.82 7 0.79 1.07 + + ++ ++ * # peak 1234 # SUP 5.55 Upper HB3 SER 72 - HB3 LYS+ 73 3.17 7 0.77 1.02 + + + * + + + # peak 638 # SUP 2.51 HA SER 72 - HB3 LYS+ 73 # SUP 3.77 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.72 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.35 HA ARG+ 71 - HB3 LYS+ 76 # SUP 0.28 HA PHE 41 - HB2 LYS+ 80 # SUP 0.10 Upper HA LEU 54 - HB3 LEU 66 3.29 10 0.85 1.28 ++ ++ + +++ + * # peak 1349 # SUP 7.15 HA LEU 54 - HB2 ARG+ 78 # SUP 1.88 HB2 ARG+ 78 - HA GLN 81 # SUP 0.90 Upper HA PHE 70 - QE PHE 70 3.60 20 1.13 1.44 ++*+++++++++++++++++ # peak 1512 # SUP 5.65 Upper HA PHE 70 - HZ PHE 70 5.18 20 1.20 1.37 +++++++*++++++++++++ # peak 1516 # SUP 5.24 Upper HB3 TYR 59 - HB2 PHE 60 3.39 11 0.88 1.50 ++ +++ *++ + + + # peak 1773 # SUP 9.18 HD2 ARG+ 58 - HB3 TYR 59 # SUP 5.58 HB2 CYS 53 - HB3 TYR 59 # SUP 1.31 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.73 Upper HG LEU 66 - QD PHE 70 4.09 6 0.77 1.63 * + + ++ + # peak 1902 # SUP 3.16 HG LEU 66 - HN HIS 69 # SUP 6.70 Upper HB THR 68 - HN PHE 70 3.84 20 1.13 1.36 ++*+++++++++++++++++ # peak 2036 # SUP 2.93 HB THR 64 - HN PHE 70 # SUP 0.02 HN GLY 49 - HB THR 64 # SUP 0.02 HB THR 64 - HN GLN 81 # SUP 0.02 Angle PHI PHE 41 238.00 286.00 13 5.98 14.21 +++ ++++ + ++*++ Angle PSI PHE 41 114.00 136.00 6 3.62 11.30 +*+ + + + Angle PHI ASP- 42 231.00 279.00 6 3.69 13.35 + *+ + ++ Angle PSI ASP- 42 118.00 152.00 7 2.99 8.34 + ++ + * + + Angle PSI PRO 46 122.00 150.00 10 5.42 13.64 +++ + ++ +* + + Angle PSI HIS 51 112.00 150.00 9 4.59 16.32 ++ ++ * + + ++ Angle PHI ARG+ 52 206.00 254.00 6 2.75 11.71 + * ++ + + Angle PSI ARG+ 52 129.00 163.00 13 11.24 37.85 + +++*+ + ++ ++++ Angle PSI CYS 53 118.00 150.00 8 6.06 29.35 + ++ ++ +* + Angle PHI LEU 54 289.00 309.00 10 5.85 25.17 ++ +++ + * +++ Angle PSI LEU 54 313.00 343.00 8 6.95 28.10 *+ +++ ++ + Angle PHI ALA 55 283.00 303.00 7 7.59 40.13 * + ++ + + + Angle PHI ARG+ 58 210.00 254.00 13 7.47 15.12 + + *++ ++ ++++ + + Angle PSI ARG+ 58 142.00 170.00 16 24.43 38.88 + +++++ +++*+++ ++ + Angle PHI TYR 59 206.00 254.00 13 7.61 26.47 ++ ++++* +++ ++ + Angle PHI PHE 60 220.00 256.00 10 7.54 33.88 + ++ + ++ + ++ * Angle PSI PHE 60 142.00 176.00 15 8.80 27.21 +++*+++++ + + ++ ++ Angle PHI THR 64 280.00 300.00 8 6.40 18.75 + + + + + * ++ Angle PSI THR 64 309.00 329.00 12 6.61 13.56 + +++* + ++ ++++ Angle PSI ASN 65 309.00 335.00 8 4.35 12.47 + + *+ +++ + Angle PSI LEU 66 307.00 327.00 8 4.39 15.82 + * + ++ + + + Angle PHI LYS+ 67 285.00 305.00 9 5.74 16.94 + *+ + ++ + ++ Angle PHI HIS 69 285.00 305.00 10 5.98 15.16 ++ +++*+ ++ + Angle PSI HIS 69 311.00 331.00 13 7.74 19.21 + +*++ +++ +++++ Angle PHI PHE 70 266.00 302.00 14 10.82 25.93 +++++ *+++ ++++ + Angle PSI PHE 70 329.00 5.00 13 7.51 16.00 ++ + +*++ ++++ ++ Angle PSI LYS+ 73 314.00 334.00 9 5.03 14.34 ++ + * + + ++ + Angle PHI ASP- 74 285.00 305.00 19 8.86 18.28 ++++++++++++++*++++ Angle PHI HIS 75 286.00 306.00 10 6.95 15.27 + ++ + ++ +* ++ Angle PSI LYS+ 76 310.00 330.00 11 5.93 15.08 ++ * ++ + +++++ Angle PHI LYS+ 77 285.00 305.00 9 4.99 15.75 + * + +++ + + + Angle PHI ARG+ 78 287.00 307.00 8 4.99 22.29 + + + ++* ++ Angle PHI LEU 79 285.00 305.00 8 4.12 17.49 +* ++ + +++ Angle PSI LEU 79 310.00 330.00 15 11.52 24.27 ++ +++++++ + * ++++ Angle PHI LYS+ 80 286.00 306.00 10 5.00 14.15 + +++ +* + +++ Angle PHI GLN 81 282.00 302.00 6 3.56 14.14 + +++*+ Angle PHI LEU 82 271.00 301.00 10 5.53 13.45 + + ++ ++++ *+ Angle PSI GLN 89 305.00 355.00 10 4.23 13.17 + ++ + +*+ +++ Angle PHI GLU- 90 283.00 303.00 10 4.80 13.63 + ++++ *+ +++ 10 violated distance constraints. 39 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.90 +/- 0.74 A (3.17..5.83 A) Average heavy atom RMSD to mean : 4.37 +/- 0.69 A (3.63..5.94 A)