Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 48.21 8 51.0 1.84 32 24.4 0.52 17 263.0 65.47 2 54.29 11 55.3 1.49 38 27.1 0.55 18 280.6 54.66 3 54.79 9 52.8 1.73 39 32.8 0.69 21 298.8 36.96 4 55.05 12 56.4 1.44 36 28.3 0.46 18 272.5 63.07 5 55.83 12 55.7 1.62 39 30.8 0.59 21 318.3 35.13 6 58.79 12 57.7 1.41 40 31.2 0.67 15 303.3 57.62 7 58.91 12 59.6 1.97 39 28.2 0.70 20 317.9 35.81 8 59.05 12 61.9 1.53 51 34.4 0.67 20 279.2 43.49 9 61.83 10 58.8 2.08 55 35.5 0.66 20 299.4 35.81 10 62.05 12 54.7 1.46 45 33.1 0.59 22 362.0 79.85 11 62.36 12 58.5 1.63 45 34.0 0.64 19 336.6 64.00 12 62.56 13 59.3 1.49 49 31.5 0.50 22 339.3 49.98 13 62.81 13 61.2 1.64 44 33.1 0.60 23 367.7 52.89 14 63.04 9 59.3 1.44 47 33.6 0.76 24 352.1 55.05 15 63.20 14 65.8 1.82 42 30.3 0.65 22 320.9 47.05 16 63.35 14 58.1 1.44 39 30.1 0.71 25 423.8 47.09 17 63.52 13 62.5 1.91 53 35.3 0.70 18 263.6 40.25 18 63.64 17 62.4 1.74 37 29.6 0.54 23 327.3 35.94 19 63.68 15 59.6 1.71 50 31.6 0.60 21 322.7 40.81 20 64.59 11 59.8 1.64 53 35.8 0.56 24 364.3 54.69 Ave 60.08 12 58.5 1.65 44 31.5 0.62 21 320.7 49.78 +/- 4.26 2 3.4 0.19 6 2.9 0.08 3 39.7 11.96 Min 48.21 8 51.0 1.41 32 24.4 0.46 15 263.0 35.13 Max 64.59 17 65.8 2.08 55 35.8 0.76 25 423.8 79.85 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 HN PHE 60 - HB ILE 61 4.26 7 0.75 2.08 + +*++ + + # peak 325 # SUP 6.34 HG3 PRO 46 - HN PHE 60 # SUP 0.78 Upper HA TYR 59 - HN ILE 61 3.91 18 1.36 1.97 +++++*++ ++++++++++ # peak 455 # SUP 7.49 Upper HN GLY 47 - HA1 GLY 49 5.08 6 0.47 1.29 * + + +++ # peak 707 # SUP 2.43 HN GLY 47 - HA ILE 61 # SUP 1.66 Upper HA TYR 59 - HN ASP- 62 4.92 8 0.77 1.53 ++ *+ ++ ++ # peak 887 # SUP 6.91 Upper HN HIS 69 - HZ PHE 70 4.79 7 0.77 1.31 ++ + *+ + + # peak 1234 # SUP 5.50 Upper HA PHE 70 - QE PHE 70 3.54 20 1.24 1.46 +++++++++*++++++++++ # peak 1512 # SUP 5.62 Upper HA PHE 70 - HZ PHE 70 5.08 20 1.31 1.54 ++++++++++*+++++++++ # peak 1516 # SUP 5.15 Upper HA TYR 59 - HG13 ILE 61 5.20 17 1.22 1.49 ++ ++++++ +*++ +++++ # peak 1588 # SUP 4.85 Upper HB3 TYR 59 - HB2 PHE 60 3.33 12 0.86 1.58 + +++ ++++ ++* + # peak 1773 # SUP 9.79 HD2 ARG+ 58 - HB3 TYR 59 # SUP 5.89 HB2 CYS 53 - HB3 TYR 59 # SUP 0.95 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.85 Upper HB THR 68 - HN PHE 70 3.77 20 1.23 1.38 +++++++++++*++++++++ # peak 2036 # SUP 2.92 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 HN ALA 57 - HB THR 64 # SUP 0.02 Upper HB2 PHE 60 - QE PHE 70 4.07 10 0.98 1.61 + *+++ ++ + + + # peak 171 # SUP 1.57 HB3 PHE 60 - QE PHE 70 # SUP 0.75 QE PHE 70 - HE3 LYS+ 73 # SUP 0.02 Angle PHI PHE 41 238.00 286.00 9 5.96 23.30 ++ +++ +* ++ Angle PSI PHE 41 114.00 136.00 8 5.36 20.47 + + *++++ + Angle PSI ASP- 42 118.00 152.00 7 4.25 14.66 +++ + +* + Angle PHI HIS 51 235.00 277.00 10 5.91 14.88 + + + ++ ++ +*+ Angle PSI HIS 51 112.00 150.00 9 5.60 16.02 + *++ ++ ++ + Angle PHI ARG+ 52 206.00 254.00 6 3.21 12.79 + ++ + + * Angle PSI ARG+ 52 129.00 163.00 15 14.19 32.70 ++ ++++++ ++ *++++ Angle PHI CYS 53 265.00 307.00 8 9.03 46.32 + *++ + +++ Angle PSI CYS 53 118.00 150.00 6 2.93 13.85 + ++ + * + Angle PHI LEU 54 289.00 309.00 7 3.89 23.98 ++ + * + ++ Angle PSI LEU 54 313.00 343.00 6 3.46 22.05 + + ++ + * Angle PHI ARG+ 58 210.00 254.00 17 9.41 20.15 ++++++++++++ *+++ + Angle PSI ARG+ 58 142.00 170.00 17 23.32 36.96 ++*+++++++++ +++++ Angle PHI TYR 59 206.00 254.00 13 8.31 22.09 +++ + + ++ +*+ ++ + Angle PSI TYR 59 122.00 168.00 7 4.04 18.18 + + *++++ Angle PHI PHE 60 220.00 256.00 10 6.50 22.74 ++ + +*++ + ++ Angle PSI PHE 60 142.00 176.00 20 47.63 79.85 +++++++++*++++++++++ Angle PHI THR 64 280.00 300.00 9 4.77 16.03 + + + ++ + +*+ Angle PSI THR 64 309.00 329.00 6 3.37 13.10 + + + + +* Angle PSI ASN 65 309.00 335.00 6 3.17 13.15 *+ + +++ Angle PHI LEU 66 285.00 305.00 7 4.34 15.83 + ++ + + *+ Angle PHI LYS+ 67 285.00 305.00 7 4.00 19.83 + + + + + +* Angle PSI THR 68 309.00 329.00 9 4.51 10.63 ++ + ++ *+ ++ Angle PSI HIS 69 311.00 331.00 19 8.26 13.45 ++++++++ +++*+++++++ Angle PHI PHE 70 266.00 302.00 14 8.64 20.90 ++ + ++ +++++++ + * Angle PSI PHE 70 329.00 5.00 7 3.47 12.13 + + + ++ *+ Angle PHI ASP- 74 285.00 305.00 14 9.29 17.48 +++++++++ +*+ ++ Angle PHI HIS 75 286.00 306.00 18 14.82 24.75 ++++++++++++*++++ + Angle PHI LYS+ 76 285.00 305.00 6 3.62 18.00 * + + ++ + Angle PHI ARG+ 78 287.00 307.00 12 6.12 17.04 +++++ + ++ ++ * + Angle PHI LEU 79 285.00 305.00 6 3.44 11.64 + +* +++ Angle PSI LEU 79 310.00 330.00 19 13.62 22.49 +*++++++++++++++ +++ Angle PHI LYS+ 80 286.00 306.00 8 4.78 18.93 + ++++ *++ 11 violated distance constraints. 33 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 2.79 +/- 1.56 A (1.56..7.07 A) Average heavy atom RMSD to mean : 3.35 +/- 1.58 A (2.09..7.60 A)