Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 43.82 11 50.3 1.46 32 24.8 0.59 19 285.7 31.80 2 44.20 9 49.6 1.71 27 24.9 0.58 23 326.7 40.02 3 44.57 8 49.9 1.48 31 24.8 0.68 22 331.3 30.49 4 44.86 9 52.3 1.50 29 26.0 0.41 22 340.2 34.88 5 46.78 9 53.1 1.43 43 31.7 0.47 25 331.4 18.50 6 47.60 10 53.3 1.42 32 26.2 0.57 25 330.6 31.90 7 47.86 11 53.6 1.47 28 27.2 0.58 28 354.2 23.23 8 48.30 9 55.7 1.56 36 29.0 0.64 16 240.2 42.34 9 48.50 13 52.9 1.43 29 23.2 0.48 23 338.2 42.60 10 49.25 11 52.9 1.76 31 26.8 0.58 26 379.6 48.11 11 49.33 11 52.2 2.68 26 23.9 0.52 14 250.5 38.47 12 49.31 10 56.6 1.50 24 27.2 0.52 24 310.9 35.26 13 49.83 11 52.9 1.50 33 25.9 0.63 27 362.0 31.94 14 50.19 13 56.9 1.66 29 29.5 0.56 18 260.0 31.69 15 50.62 12 51.7 1.64 37 26.0 0.46 26 358.3 36.65 16 51.05 9 55.3 1.47 39 29.2 0.79 20 266.3 35.20 17 51.21 15 52.1 1.62 32 28.4 0.52 24 333.5 46.60 18 51.58 9 54.8 1.39 50 33.5 0.57 21 295.8 34.25 19 51.59 10 57.8 1.40 42 29.6 0.67 25 322.5 26.97 20 51.75 11 55.5 1.75 34 26.6 0.50 27 372.7 29.68 Ave 48.61 11 53.5 1.59 33 27.2 0.57 23 319.5 34.53 +/- 2.53 2 2.3 0.27 6 2.5 0.09 4 39.7 7.14 Min 43.82 8 49.6 1.39 24 23.2 0.41 14 240.2 18.50 Max 51.75 15 57.8 2.68 50 33.5 0.79 28 379.6 48.11 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 HIS 69 - HZ PHE 70 4.69 16 1.14 1.45 +++++ ++++ ++ * ++++ # peak 495 # SUP 5.68 Upper HN HIS 75 - HA LYS+ 77 4.75 13 1.03 1.44 + ++++++ ++*+++ # peak 531 # SUP 4.06 HN HIS 75 - HB3 SER 83 # SUP 0.02 Upper HB3 PRO 37 - HA GLU- 40 3.69 11 0.75 1.18 + +++ +++ + ++* # peak 276 # SUP 1.16 HA GLU- 40 - HG2 GLU- 93 # SUP 0.50 Upper HB2 LEU 82 - HA SER 83 3.38 11 0.96 1.42 + + + +++++ * + + # peak 490 # SUP 3.33 HA PRO 46 - HB2 LEU 82 # SUP 0.02 HA ASN 65 - HB2 LEU 82 # SUP 0.02 Upper HG2 LYS+ 80 - HB2 LEU 82 2.40 12 0.99 1.75 + + ++ ++++ ++ + * # peak 514 # SUP 2.05 HD2 LYS+ 80 - HB2 LEU 82 # SUP 1.63 HG3 LYS+ 80 - HB2 LEU 82 # SUP 3.02 HG2 LYS+ 76 - HB2 LEU 82 # SUP 0.02 Upper HA LEU 79 - HB2 LYS+ 80 3.97 20 1.48 1.76 +++++++++*++++++++++ # peak 635 # SUP 6.13 HB3 LYS+ 73 - HA LEU 79 # SUP 0.02 Upper HD3 LYS+ 80 - HA LEU 82 4.07 10 0.84 1.47 ++++++* + + + # peak 727 # SUP 2.08 HA GLU- 40 - HD3 LYS+ 80 # SUP 0.86 Upper HA PHE 70 - QE PHE 70 3.56 20 1.02 1.17 ++++++++++*+++++++++ # peak 1512 # SUP 5.97 Upper HA PHE 70 - HZ PHE 70 5.12 20 1.16 1.32 ++++++++++*+++++++++ # peak 1516 # SUP 5.21 Upper HG LEU 66 - QD PHE 70 4.04 6 0.63 1.25 + + * + + + # peak 1902 # SUP 3.99 HG LEU 66 - HN HIS 69 # SUP 5.40 Upper HB2 HIS 75 - HB3 LYS+ 77 3.68 7 0.60 1.33 ++ ++ *+ + # peak 2027 # SUP 3.30 HB3 HIS 75 - HB3 LYS+ 77 # SUP 3.59 HG3 ARG+ 71 - HB3 HIS 75 # SUP 1.76 HG3 ARG+ 71 - HB2 HIS 75 # SUP 1.15 HB2 HIS 75 - HB2 ARG+ 78 # SUP 0.36 HB3 HIS 75 - HB2 ARG+ 78 # SUP 0.36 HB2 HIS 75 - HB3 ARG+ 94 # SUP 0.11 HB3 HIS 75 - HB3 ARG+ 94 # SUP 0.15 HB3 LYS+ 67 - HB3 HIS 75 # SUP 0.02 Upper QE PHE 60 - HN LEU 66 3.74 6 0.64 1.47 + * +++ + # peak 1897 # SUP 2.78 QE PHE 60 - HN ARG+ 71 # SUP 0.23 HA HIS 51 - HG LEU 66 # SUP 1.94 HA ASP- 42 - HG LEU 66 # SUP 0.02 HA ASP- 36 - HG LEU 66 # SUP 0.02 Angle PSI PRO 46 122.00 150.00 7 4.19 16.68 +++ *+ ++ Angle PHI HIS 51 235.00 277.00 6 2.97 9.15 * + + +++ Angle PSI HIS 51 112.00 150.00 11 7.21 17.98 + ++ ++ ++ ++ *+ Angle PHI ARG+ 52 206.00 254.00 8 6.36 26.97 + + ++ + + *+ Angle PSI CYS 53 118.00 150.00 10 4.83 15.32 +++++ ++++* Angle PHI LEU 54 289.00 309.00 12 7.60 14.69 ++++*++ + + + ++ Angle PHI ARG+ 58 210.00 254.00 10 4.58 15.71 ++++*++ ++ + Angle PSI ARG+ 58 142.00 170.00 8 4.04 10.57 ++++*++ + Angle PHI PHE 60 220.00 256.00 7 3.41 11.74 + * ++ + + + Angle PHI THR 64 280.00 300.00 6 3.94 15.91 ++ + + * + Angle PHI ASN 65 287.00 307.00 7 4.13 11.03 + + ++ * ++ Angle PSI ASN 65 309.00 335.00 8 4.01 10.81 * ++++ + ++ Angle PSI LEU 66 307.00 327.00 7 3.61 15.59 + ++*+ + + Angle PSI THR 68 309.00 329.00 15 8.17 15.17 ++ + + +++++++ ++*+ Angle PHI HIS 69 285.00 305.00 11 6.06 15.89 + + + ++++ + *++ Angle PSI HIS 69 311.00 331.00 15 6.91 14.18 ++++ +++ + ++++*++ Angle PHI PHE 70 266.00 302.00 10 5.41 17.36 + +*+ + +++++ Angle PSI PHE 70 329.00 5.00 6 3.83 17.04 + * ++++ Angle PHI LYS+ 73 291.00 311.00 8 5.65 12.44 *++++++ + Angle PHI ASP- 74 285.00 305.00 10 7.27 18.29 ++++++* ++ + Angle PSI ASP- 74 308.00 328.00 11 6.27 27.17 ++ *+ ++ + ++++ Angle PHI HIS 75 286.00 306.00 18 12.62 23.23 +++ ++* ++++++++++++ Angle PSI HIS 75 304.00 324.00 14 7.68 34.88 +++* ++ + +++ ++ ++ Angle PSI LYS+ 76 310.00 330.00 18 12.51 20.42 ++++++++++++++ +++* Angle PHI LYS+ 77 285.00 305.00 14 8.96 20.68 +++++++ ++ ++ + +* Angle PHI LEU 79 285.00 305.00 17 9.52 15.42 ++++++*+++ ++++++ + Angle PSI LEU 79 310.00 330.00 19 15.16 29.68 + +++++++++++++++++* Angle PHI LYS+ 80 286.00 306.00 10 8.84 28.19 + + ++++ +* + + Angle PSI LYS+ 80 311.00 331.00 19 22.33 42.34 ++++++ *++++++++++++ Angle PHI GLN 81 282.00 302.00 20 31.46 48.11 +++++++++*++++++++++ Angle PSI GLN 81 312.00 338.00 10 4.60 10.67 +*+++ + ++ ++ Angle PHI LEU 82 271.00 301.00 7 5.12 19.93 + + ++++ * Angle PSI LEU 82 319.00 341.00 10 6.23 16.81 + *+++++ + + + Angle PSI GLN 89 305.00 355.00 8 4.30 14.19 ++++ * + + + Angle PHI GLU- 90 283.00 303.00 11 6.85 19.36 +++ * +++ ++ ++ 12 violated distance constraints. 35 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 2.82 +/- 0.42 A (2.22..3.78 A) Average heavy atom RMSD to mean : 3.41 +/- 0.46 A (2.77..4.65 A)