Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 44.14 12 47.3 1.44 32 26.8 0.64 15 230.3 24.22 2 47.26 12 51.2 1.83 37 29.8 0.68 17 218.4 22.21 3 47.31 9 50.5 1.57 32 28.0 0.58 18 223.6 18.31 4 47.73 11 54.6 1.23 34 26.3 0.48 20 268.3 29.96 5 48.08 12 49.0 1.83 42 32.0 0.74 21 269.9 23.82 6 48.73 10 51.8 1.51 36 27.3 0.58 22 308.0 25.73 7 49.21 11 50.3 1.71 35 27.8 0.56 18 240.7 20.48 8 49.26 8 50.4 1.73 45 31.4 0.55 23 289.6 21.76 9 49.27 15 51.7 1.59 41 26.7 0.52 19 270.8 26.24 10 50.46 11 54.4 1.37 47 30.5 0.71 20 250.8 24.88 11 51.78 15 54.0 1.76 43 30.1 0.51 16 224.1 22.28 12 52.30 10 56.6 1.61 36 28.1 0.53 21 285.6 32.67 13 52.48 9 53.0 1.72 45 32.8 0.61 25 277.3 19.73 14 52.65 15 52.3 1.40 46 33.7 0.66 19 265.6 23.38 15 53.86 16 53.5 1.73 47 28.4 0.48 18 291.9 37.88 16 54.31 11 58.4 1.65 39 28.0 0.57 18 239.9 27.06 17 54.67 12 56.4 1.21 48 31.0 0.54 24 333.7 24.66 18 54.82 12 56.6 1.84 39 31.4 0.72 16 255.4 29.83 19 54.84 12 58.2 1.54 37 33.1 0.73 22 274.3 18.89 20 54.85 10 59.1 1.42 44 33.3 0.58 26 305.1 32.22 Ave 50.90 12 53.5 1.59 40 29.8 0.60 20 266.2 25.31 +/- 3.10 2 3.2 0.19 5 2.4 0.08 3 30.4 4.95 Min 44.14 8 47.3 1.21 32 26.3 0.48 15 218.4 18.31 Max 54.85 16 59.1 1.84 48 33.7 0.74 26 333.7 37.88 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 4.47 11 1.02 1.73 + + ++ ++ * ++++ # peak 461 # SUP 4.97 HN ILE 61 - HB2 HIS 69 # SUP 0.86 Upper HG2 LYS+ 77 - HN LEU 79 3.66 7 0.74 1.38 + + + + *++ # peak 578 # SUP 2.46 QB ALA 57 - HN LEU 79 # SUP 0.63 Upper HN TYR 59 - HB2 PHE 60 4.70 15 1.00 1.36 ++ ++ ++++*++++ ++ # peak 821 # SUP 7.09 HB3 HIS 51 - HN TYR 59 # SUP 0.19 Upper HN HIS 69 - HZ PHE 70 4.85 7 0.74 1.03 * + ++ + ++ # peak 1234 # SUP 5.55 Upper HA LEU 54 - HB3 LEU 66 3.27 6 0.82 1.06 + + + +* + # peak 1349 # SUP 7.18 HA LEU 54 - HB2 ARG+ 78 # SUP 2.01 HB2 ARG+ 78 - HA GLN 81 # SUP 0.93 Upper HA PHE 70 - QE PHE 70 3.58 20 1.30 1.50 +++++*++++++++++++++ # peak 1512 # SUP 5.68 Upper HA PHE 70 - HZ PHE 70 5.15 20 1.32 1.51 +++++*++++++++++++++ # peak 1516 # SUP 5.25 Upper HB3 TYR 59 - HB2 PHE 60 3.37 8 0.79 1.20 +++ + +++* # peak 1773 # SUP 9.12 HD2 ARG+ 58 - HB3 TYR 59 # SUP 5.75 HB2 CYS 53 - HB3 TYR 59 # SUP 1.37 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.79 Upper HB THR 68 - HN PHE 70 3.82 20 1.21 1.44 *+++++++++++++++++++ # 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 LYS+ 67 - QE PHE 70 3.60 12 1.07 1.84 +++ + +++ + + + *+ # peak 170 # SUP 6.93 Upper HG LEU 50 - HN TYR 59 3.72 8 0.82 1.22 + + + +* + + + # peak 171 # SUP 2.09 HN TYR 59 - HB3 LEU 79 # SUP 3.44 HN TYR 59 - HD2 LYS+ 77 # SUP 0.02 HB2 PHE 60 - QE PHE 70 # SUP 1.44 HB3 PHE 60 - QE PHE 70 # SUP 0.75 HB2 PHE 41 - QE PHE 70 # SUP 0.02 Upper HG LEU 50 - HN TYR 59 4.19 13 0.93 1.71 +++ ++*++++ ++ + # peak 45 # SUP 2.09 HN TYR 59 - HB3 LEU 79 # SUP 3.44 HN TYR 59 - HD2 LYS+ 77 # SUP 0.02 HE1 HIS 69 - QD2 LEU 79 # SUP 2.74 Angle PHI ASP- 42 231.00 279.00 6 6.27 22.18 + *++++ Angle PSI ASP- 42 118.00 152.00 11 8.19 17.05 ++ *+ + ++++++ Angle PSI ARG+ 52 129.00 163.00 6 5.17 20.76 + *++ + + Angle PSI CYS 53 118.00 150.00 11 5.79 18.66 + + ++++ + +++* Angle PHI LEU 54 289.00 309.00 7 3.55 17.69 +* + + + + + Angle PSI LEU 54 313.00 343.00 12 7.38 18.31 + + +++ +*++ + ++ Angle PHI ALA 55 283.00 303.00 12 7.14 17.92 + ++ ++* ++++++ Angle PSI ALA 55 318.00 342.00 14 7.14 14.96 +++*+ + ++++ ++++ Angle PHI ARG+ 58 210.00 254.00 9 5.73 24.66 ++ ++ +++ * + Angle PSI ARG+ 58 142.00 170.00 15 15.44 37.88 ++ +++++++++ *+ + + Angle PHI TYR 59 206.00 254.00 8 5.19 18.53 ++ * + ++ ++ Angle PSI PHE 60 142.00 176.00 15 8.08 13.74 ++ *++++ +++++ ++ + Angle PHI THR 64 280.00 300.00 13 7.10 20.25 ++ +++ ++ + ++ +* + Angle PSI THR 64 309.00 329.00 11 6.40 16.37 + + * ++++++++ Angle PHI ASN 65 287.00 307.00 7 3.37 9.80 ++ +++ *+ Angle PSI ASN 65 309.00 335.00 6 2.70 9.47 + + + * ++ Angle PHI LEU 66 285.00 305.00 14 10.07 24.22 *++ ++ +++++++ + + Angle PSI LEU 66 307.00 327.00 10 7.61 31.27 ++++ + + *+ + + Angle PSI LYS+ 67 317.00 337.00 6 2.45 8.72 ++ ++ * + Angle PHI THR 68 284.00 304.00 7 3.20 10.07 ++ + +* + + Angle PSI THR 68 309.00 329.00 6 2.89 8.86 + + + + +* Angle PHI HIS 69 285.00 305.00 17 9.79 18.89 +++++++++++ ++ +++* Angle PHI PHE 70 266.00 302.00 16 16.51 29.83 +++++++++++ ++ + *+ Angle PSI PHE 70 329.00 5.00 18 12.89 20.70 +++++++++++ +*++ +++ Angle PHI ASP- 74 285.00 305.00 14 7.67 14.72 ++ ++ ++++ ++* +++ Angle PHI HIS 75 286.00 306.00 8 6.12 14.80 + + + +* + + + Angle PSI HIS 75 304.00 324.00 8 4.10 16.00 + +*++ ++ + Angle PHI LYS+ 76 285.00 305.00 9 5.65 15.64 + + + + ++ ++* Angle PHI LYS+ 77 285.00 305.00 7 4.13 12.52 ++ + + +* + Angle PHI LEU 79 285.00 305.00 6 3.42 14.87 + ++ +* + 12 violated distance constraints. 30 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.69 +/- 1.30 A (0.92..6.85 A) Average heavy atom RMSD to mean : 2.36 +/- 1.28 A (1.63..7.42 A)