Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 40.25 8 50.0 1.45 19 22.6 0.54 22 306.9 26.86 2 40.62 12 46.8 1.49 24 20.6 0.50 20 287.0 37.14 3 40.65 10 47.8 1.50 24 22.5 0.52 16 263.4 32.39 4 41.78 11 48.6 1.45 24 24.6 0.60 20 295.8 31.69 5 41.86 10 47.9 1.45 28 24.3 0.53 23 288.1 25.64 6 42.37 12 47.1 1.56 26 23.3 0.46 16 254.2 31.46 7 43.17 13 51.6 1.47 25 21.3 0.37 21 291.8 35.28 8 43.52 9 52.4 1.46 25 23.3 0.39 20 288.9 34.89 9 45.24 8 53.0 1.41 28 24.1 0.72 22 288.1 24.75 10 45.35 14 51.7 1.81 26 23.6 0.40 22 298.1 32.38 11 45.65 13 53.6 1.51 28 24.9 0.48 21 289.0 35.20 12 46.12 13 51.1 1.39 29 25.5 0.55 27 357.0 38.35 13 46.51 9 51.9 1.38 30 25.1 0.63 28 381.5 33.69 14 46.85 13 47.7 1.56 36 28.8 0.72 25 314.1 26.12 15 47.31 9 52.9 1.43 40 26.8 0.50 26 333.2 28.37 16 47.33 12 55.6 1.48 38 26.8 0.49 27 340.7 32.75 17 47.42 11 55.7 1.45 41 27.8 0.44 24 334.2 37.49 18 47.65 12 57.0 1.38 23 24.2 0.70 23 314.4 23.68 19 47.87 13 50.9 1.49 29 23.9 0.56 27 394.5 38.23 20 48.16 14 56.9 1.49 28 25.0 0.50 24 351.7 36.41 Ave 44.78 11 51.5 1.48 29 24.5 0.53 23 313.6 32.14 +/- 2.66 2 3.1 0.09 6 2.0 0.10 3 36.3 4.61 Min 40.25 8 46.8 1.38 19 20.6 0.37 16 254.2 23.68 Max 48.16 14 57.0 1.81 41 28.8 0.72 28 394.5 38.35 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 ASP- 36 - HB3 PRO 37 4.21 16 0.91 0.99 ++++++ ++*++++ +++ # peak 95 # SUP 4.60 Upper HN ASN 38 - HB ILE 61 4.03 8 0.66 1.14 + ++ * ++++ # peak 342 # SUP 0.77 HN ASN 38 - HB3 GLU- 40 # SUP 1.08 HN ASN 38 - HB3 GLU- 90 # SUP 0.16 HN ASN 38 - HB3 ARG+ 78 # SUP 0.02 Upper HN HIS 75 - HA LYS+ 77 4.86 16 1.03 1.27 ++++*+++++ ++++++ # peak 531 # SUP 3.87 HN HIS 75 - HB3 SER 83 # SUP 0.02 HA ILE 61 - HN HIS 75 # SUP 0.02 HA1 GLY 49 - HN HIS 75 # SUP 0.02 Upper HN HIS 69 - HZ PHE 70 4.79 17 1.09 1.34 ++++++++ ++++ ++*++ # peak 1234 # SUP 5.50 Upper HB3 PRO 37 - HA GLU- 40 3.70 16 1.11 1.56 ++++*+ +++++++ +++ # peak 276 # SUP 1.22 HA GLU- 40 - HG2 GLU- 93 # SUP 0.27 Upper HA LEU 79 - HB2 LYS+ 80 3.99 20 1.42 1.51 ++++++++++*+++++++++ # peak 635 # SUP 6.03 HD3 PRO 37 - HB3 LYS+ 73 # SUP 0.02 HD2 PRO 43 - HB3 LYS+ 73 # SUP 0.02 HD3 PRO 37 - HB2 LYS+ 80 # SUP 0.02 Upper HA LEU 54 - HB3 LEU 66 3.27 7 0.78 1.10 + * +++ + + # peak 1349 # SUP 7.32 HA GLU- 93 - HB3 ARG+ 94 # SUP 3.24 HA GLU- 91 - HB3 ARG+ 94 # SUP 0.08 HA LEU 54 - HB3 LYS+ 67 # SUP 0.56 Upper HA PHE 70 - QE PHE 70 3.58 19 1.11 1.27 ++++*++++++++++++ ++ # peak 1512 # SUP 5.89 Upper HA PHE 70 - HZ PHE 70 5.14 20 1.17 1.35 ++++++++++++++*+++++ # peak 1516 # SUP 5.45 Upper HA PHE 60 - HB ILE 61 4.82 6 0.77 1.18 + + + + + * # peak 1577 # SUP 6.42 HA ASN 38 - HB ILE 61 # SUP 1.17 HA TYR 59 - HB ILE 61 # SUP 2.38 Upper HN GLU- 40 - HB3 PHE 41 4.48 11 0.56 1.15 ++ +++ +*+ + ++ # peak 1618 # SUP 2.13 HN GLU- 40 - HB2 PHE 41 # SUP 2.34 Upper HG LEU 66 - QD PHE 70 4.06 13 0.93 1.27 +++ +++ *+++ + ++ # peak 1902 # SUP 4.32 HG LEU 66 - HN HIS 69 # SUP 6.72 Upper HA LEU 66 - HA HIS 69 4.70 6 0.73 1.09 + + + ++* # peak 2178 # SUP 2.20 HA PRO 43 - HA LEU 66 # SUP 0.02 HA LEU 66 - HA LEU 82 # SUP 0.02 Upper QD TYR 59 - HB2 PHE 60 3.84 11 0.86 1.37 ++++*+++ ++ + # peak 84 # SUP 5.27 HB2 CYS 53 - QD TYR 59 # SUP 2.45 QD TYR 59 - HA LEU 66 # SUP 0.61 QD TYR 59 - HB3 ASN 65 # SUP 0.18 QD TYR 59 - HB3 TYR 101 # SUP 0.02 HB2 ASN 38 - QD TYR 59 # SUP 0.02 Upper HZ PHE 70 - HN SER 72 5.26 7 0.88 1.56 + + + ++*+ # peak 177 # SUP 3.56 HZ PHE 70 - HN LEU 79 # SUP 0.45 HZ PHE 70 - HN SER 83 # SUP 0.02 HZ PHE 70 - HN LEU 82 # SUP 0.02 HN ALA 39 - HZ PHE 70 # SUP 0.02 Angle PSI PHE 41 114.00 136.00 12 7.20 17.65 ++ +++ +++ ++*+ Angle PHI ASP- 42 231.00 279.00 20 32.06 38.35 +++++++++++*++++++++ Angle PSI ASP- 42 118.00 152.00 20 22.63 26.18 +++++++++++*++++++++ Angle PHI CYS 53 265.00 307.00 17 7.72 14.93 + ++++++*++++++++ + Angle PSI CYS 53 118.00 150.00 6 3.67 16.86 + * ++ + + Angle PHI ALA 55 283.00 303.00 19 13.77 19.62 ++++++*+++++++ +++++ Angle PSI ALA 55 318.00 342.00 8 5.23 14.49 + + + * ++ ++ Angle PHI ARG+ 58 210.00 254.00 18 16.73 28.37 ++++++++++++++* + ++ Angle PHI TYR 59 206.00 254.00 6 2.97 12.50 + + +++* Angle PHI PHE 60 220.00 256.00 17 9.08 17.04 ++++++++++ + *+++++ Angle PSI PHE 60 142.00 176.00 14 6.91 13.76 ++++ +++ +++ ++ *+ Angle PHI ASN 65 287.00 307.00 9 4.71 11.05 * + +++ +++ + Angle PSI ASN 65 309.00 335.00 13 5.75 13.86 + +++++ +++ +++ * Angle PSI LEU 66 307.00 327.00 17 9.89 16.88 +++++++ ++++++++*+ Angle PHI THR 68 284.00 304.00 10 4.18 8.71 *++ + + ++ +++ Angle PHI HIS 69 285.00 305.00 9 4.93 16.99 + + ++ ++*++ Angle PSI HIS 69 311.00 331.00 8 4.63 12.35 + ++++ ++* Angle PHI PHE 70 266.00 302.00 19 9.47 16.08 ++++++++*+++++ +++++ Angle PSI PHE 70 329.00 5.00 16 8.22 19.75 + +++++ +++ ++++++* Angle PSI ASP- 74 308.00 328.00 6 3.96 8.77 *+ ++++ Angle PHI HIS 75 286.00 306.00 19 9.13 12.01 +++++++++++++ *+++++ Angle PSI HIS 75 304.00 324.00 13 6.59 17.43 ++ ++ + +*+ +++++ Angle PSI LYS+ 76 310.00 330.00 17 10.15 17.00 *++++ +++++++++++ + Angle PHI LYS+ 77 285.00 305.00 15 8.83 17.15 ++ ++ ++++++*+ ++ + Angle PHI LEU 79 285.00 305.00 6 3.86 11.47 + * ++ + + Angle PSI LEU 79 310.00 330.00 18 9.90 20.47 +++++++ +++++++ ++*+ Angle PHI LYS+ 80 286.00 306.00 8 5.36 14.39 + + +++* + + Angle PSI GLN 81 312.00 338.00 8 3.51 8.05 + + ++ +++ * Angle PHI GLN 89 278.00 300.00 8 4.13 12.78 + ++ ++*+ + 15 violated distance constraints. 29 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.47 +/- 0.77 A (0.86..3.48 A) Average heavy atom RMSD to mean : 2.03 +/- 0.76 A (1.44..4.11 A)