Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 45.76 7 51.0 1.67 36 26.6 0.47 15 233.5 37.02 2 48.63 8 51.9 1.90 40 25.8 0.54 18 257.9 36.88 3 50.70 10 50.9 1.79 40 26.1 0.63 16 254.0 33.90 4 53.15 6 54.3 1.76 52 34.7 0.54 14 223.3 35.87 5 53.66 12 58.1 1.76 36 26.2 0.43 22 285.6 41.68 6 58.42 13 57.8 1.75 35 26.3 0.47 24 316.4 34.69 7 58.53 15 63.1 1.41 43 30.9 0.53 25 299.4 42.33 8 58.77 15 59.6 1.67 49 31.5 0.57 21 309.7 34.74 9 59.02 10 57.7 1.75 48 29.3 0.46 28 423.1 35.93 10 59.05 14 59.6 1.79 53 34.0 0.63 22 289.2 30.44 11 59.61 15 58.2 2.17 33 26.2 0.76 18 271.4 28.89 12 59.77 11 57.6 1.61 41 28.8 0.63 25 360.6 38.95 13 60.34 17 61.7 1.68 34 26.0 0.50 23 348.5 37.43 14 60.96 14 61.1 1.81 36 25.7 0.63 22 293.0 37.95 15 60.99 13 57.7 1.74 49 34.0 0.62 28 373.4 34.88 16 61.02 12 64.5 1.46 46 32.0 0.50 23 298.1 59.83 17 61.06 13 65.8 1.65 42 32.7 0.60 20 245.4 41.26 18 61.49 12 55.4 1.82 46 32.8 0.59 18 292.9 61.45 19 62.14 14 57.5 1.61 34 28.0 0.65 19 336.1 57.31 20 62.58 15 67.0 1.80 35 26.8 0.53 24 337.3 41.44 Ave 57.78 12 58.5 1.73 41 29.2 0.56 21 302.4 40.14 +/- 4.65 3 4.4 0.15 6 3.2 0.08 4 48.9 8.84 Min 45.76 6 50.9 1.41 33 25.7 0.43 14 223.3 28.89 Max 62.58 17 67.0 2.17 53 34.7 0.76 28 423.1 61.45 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 4.24 9 0.80 1.47 ++ + ++ + *+ + # peak 325 # SUP 6.32 HG3 PRO 46 - HN PHE 60 # SUP 0.77 Upper HA TYR 59 - HN ILE 61 3.89 20 1.64 2.17 ++++++++++*+++++++++ # peak 455 # SUP 7.50 Upper HG2 LYS+ 77 - HN LEU 79 3.60 9 0.92 1.43 + ++ ++ ++* + # peak 578 # SUP 2.58 QB ALA 57 - HN LEU 79 # SUP 0.24 Upper HN ALA 55 - HN ALA 57 4.63 6 0.50 1.14 + + ++ + * # peak 801 # SUP 3.96 HN ALA 55 - HN LYS+ 67 # SUP 1.27 Upper HN HIS 69 - HZ PHE 70 4.77 9 0.87 1.13 + + ++*+++ + # peak 1234 # SUP 5.54 Upper HB3 SER 72 - HB3 LYS+ 73 3.06 7 0.72 1.09 ++ + + *+ + # peak 638 # SUP 2.79 HA SER 72 - HB3 LYS+ 73 # SUP 3.88 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.71 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.18 HA ARG+ 71 - HB3 LYS+ 76 # SUP 0.33 HA PHE 41 - HB2 LYS+ 80 # SUP 0.12 Upper HA PHE 70 - QE PHE 70 3.48 20 1.37 1.61 +++++++++++*++++++++ # peak 1512 # SUP 5.63 Upper HA PHE 70 - HZ PHE 70 5.01 20 1.39 1.47 +++++++++++*++++++++ # peak 1516 # SUP 5.19 Upper HA TYR 59 - HG13 ILE 61 5.13 20 1.39 1.56 +++++++++++++++++*++ # peak 1588 # SUP 4.88 Upper HB3 TYR 59 - HB2 PHE 60 3.28 7 0.75 1.28 + * ++ +++ # peak 1773 # SUP 9.18 HD2 ARG+ 58 - HB3 TYR 59 # SUP 5.30 HB2 CYS 53 - HB3 TYR 59 # SUP 1.71 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.84 Angle PHI PHE 41 238.00 286.00 9 5.81 20.80 +++ + ++ + *+ Angle PSI PHE 41 114.00 136.00 10 4.93 14.33 + + + +*+++ + + Angle PSI ASP- 42 118.00 152.00 9 5.09 17.87 + ++ + +++ *+ Angle PSI PRO 46 122.00 150.00 12 6.95 17.01 + + ++*+++++ ++ Angle PHI HIS 51 235.00 277.00 8 5.31 17.99 ++ + + * ++ + Angle PSI HIS 51 112.00 150.00 12 7.32 21.16 ++++++ + ++ *++ Angle PHI ARG+ 52 206.00 254.00 6 3.75 24.85 + + + *++ Angle PSI ARG+ 52 129.00 163.00 16 9.27 19.18 ++++*+++ +++++ ++ + Angle PHI CYS 53 265.00 307.00 13 7.84 26.96 +++++ + ++ * ++++ Angle PSI CYS 53 118.00 150.00 8 4.99 21.04 + ++ ++ ++ * Angle PHI LEU 54 289.00 309.00 8 5.53 18.23 ++ ++ *++ + Angle PHI ALA 55 283.00 303.00 15 16.39 34.38 ++++++ *+++++++ + Angle PSI ALA 55 318.00 342.00 7 3.78 15.78 ++ *+ ++ + Angle PHI ARG+ 58 210.00 254.00 12 7.68 18.47 + + ++ + ++*+ +++ Angle PSI ARG+ 58 142.00 170.00 9 9.70 37.43 + + + * ++ +++ Angle PSI PHE 60 142.00 176.00 20 38.69 61.45 +++++++++++++++++*++ Angle PHI LEU 66 285.00 305.00 6 3.43 16.57 + + + ++ * Angle PSI LEU 66 307.00 327.00 7 5.55 35.93 + *+ ++ + + Angle PSI LYS+ 67 317.00 337.00 6 4.07 19.74 + + + + *+ Angle PSI THR 68 309.00 329.00 8 5.30 15.56 + + + * + +++ Angle PHI HIS 69 285.00 305.00 10 6.11 19.04 + ++* + ++ ++ + Angle PSI HIS 69 311.00 331.00 6 3.14 10.26 + * + + ++ Angle PHI PHE 70 266.00 302.00 14 9.90 20.62 *+++++ + +++ ++++ Angle PSI PHE 70 329.00 5.00 7 3.31 11.25 *+ + + + + + Angle PSI LYS+ 73 314.00 334.00 8 3.53 13.25 + + ++ * ++ + Angle PHI ASP- 74 285.00 305.00 8 4.90 21.10 ++ + *++++ Angle PSI ASP- 74 308.00 328.00 6 3.93 13.19 + + + + *+ Angle PHI HIS 75 286.00 306.00 7 2.93 12.14 + + *+ + + + Angle PSI HIS 75 304.00 324.00 9 6.59 24.88 +* +++ +++ + Angle PHI LYS+ 76 285.00 305.00 12 7.95 22.79 + *+++++ ++ ++ + Angle PSI LYS+ 76 310.00 330.00 13 6.59 16.39 + * ++ ++ +++++++ Angle PHI LYS+ 77 285.00 305.00 10 5.52 15.85 ++++*+ + + ++ Angle PSI LYS+ 77 308.00 328.00 7 4.39 19.35 ++ * ++ ++ Angle PHI ARG+ 78 287.00 307.00 11 4.91 13.40 ++ ++ ++* + ++ + Angle PSI ARG+ 78 312.00 332.00 8 4.03 14.12 + +++ * +++ Angle PSI LEU 79 310.00 330.00 11 7.81 41.44 + + +++ + ++ ++* Angle PHI LYS+ 80 286.00 306.00 6 4.71 22.18 + + + + +* Angle PHI GLU- 90 283.00 303.00 6 2.82 10.03 * + + + + + 10 violated distance constraints. 38 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.94 +/- 1.51 A (2.46..7.18 A) Average heavy atom RMSD to mean : 4.44 +/- 1.34 A (3.11..7.34 A)