Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 41.09 21 48.6 1.25 32 26.5 0.68 20 281.3 24.05 2 43.75 20 50.6 1.26 37 27.4 0.67 18 296.1 23.94 3 44.11 25 48.7 1.35 39 28.6 0.72 28 372.1 27.81 4 44.15 26 54.9 1.29 31 28.4 0.66 20 278.0 26.80 5 44.15 24 51.3 1.16 45 28.7 0.64 26 319.6 23.52 6 45.03 28 50.9 1.20 44 28.7 0.63 23 314.7 23.38 7 45.49 20 51.0 1.36 46 28.6 0.71 30 324.3 26.95 8 46.25 24 52.9 1.34 38 29.5 0.75 26 316.7 22.36 9 46.52 25 53.9 1.21 44 27.7 0.65 20 296.7 27.70 10 47.01 23 55.9 1.14 37 30.0 0.67 29 328.8 29.86 11 47.08 29 50.6 1.23 47 30.5 0.74 28 364.8 24.16 12 47.11 27 54.1 1.35 38 29.2 0.73 26 336.8 25.59 13 47.66 23 53.4 1.36 45 31.5 0.71 25 332.8 26.47 14 47.72 21 54.9 1.39 36 30.0 0.68 24 336.2 29.02 15 47.73 23 53.1 1.62 46 28.5 0.70 30 369.7 28.81 16 48.01 22 51.6 1.23 49 33.4 0.69 28 371.1 25.42 17 48.11 23 53.3 1.44 46 29.9 0.70 24 296.9 29.44 18 48.16 22 53.9 1.23 52 35.7 0.77 24 307.7 23.55 19 48.50 23 54.0 1.53 36 26.6 0.68 28 337.0 32.02 20 48.57 22 53.3 1.23 47 34.8 0.70 29 368.4 28.10 Ave 46.31 24 52.5 1.31 42 29.7 0.69 25 327.5 26.45 +/- 1.97 2 2.0 0.12 6 2.4 0.04 4 29.3 2.57 Min 41.09 20 48.6 1.14 31 26.5 0.63 18 278.0 22.36 Max 48.57 29 55.9 1.62 52 35.7 0.77 30 372.1 32.02 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 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 4.27 20 0.86 0.93 ++++*+++++++++++++++ # peak 95 # SUP 5.18 Upper HN ASP- 36 - HA ASN 38 4.55 14 0.57 0.80 ++ +++* ++ + ++++ + # peak 119 # SUP 0.93 Upper HN PHE 60 - QE PHE 60 4.78 13 0.66 0.80 ++ ++++ +*+ ++++ # peak 319 # SUP 5.13 Upper HN ASN 38 - HA PHE 41 3.46 10 0.64 1.29 + ++++++ ++ * # peak 337 # SUP 1.62 Upper HN ASN 38 - HB3 GLU- 40 4.08 20 1.26 1.53 ++++++++++++++++++*+ # peak 342 # SUP 1.32 Upper HN ILE 61 - HB2 HIS 69 4.47 16 0.80 1.19 ++ +++* +++ +++++++ # peak 461 # SUP 1.12 HB3 TYR 59 - HN ILE 61 # SUP 2.70 Upper HN HIS 75 - HA LYS+ 77 4.92 20 1.02 1.22 ++++++*+++++++++++++ # peak 531 # SUP 3.99 Upper HN CYS 53 - QB ALA 57 4.14 6 0.54 0.83 ++ + ++ * # peak 755 # SUP 4.38 HN CYS 53 - QB ALA 55 # SUP 1.42 HN ARG+ 52 - QB ALA 57 # SUP 2.94 Upper HN TYR 59 - HB3 LEU 79 4.38 8 0.48 0.92 ++ + ++ * + + # peak 817 # SUP 1.42 HN TYR 59 - HB2 LEU 82 # SUP 0.68 HG LEU 50 - HN TYR 59 # SUP 0.33 Upper HN TYR 59 - HB2 PHE 60 4.70 12 0.61 0.85 ++ +++ +++ +++ * # peak 821 # SUP 5.31 HB3 HIS 51 - HN TYR 59 # SUP 0.75 Upper HN HIS 69 - HZ PHE 70 4.85 20 0.99 1.22 +++++++++++*++++++++ # peak 1234 # SUP 4.93 Upper HN PHE 41 - HB2 ASP- 42 5.27 15 0.56 0.79 ++++*+ + +++ +++++ # peak 1511 # SUP 3.09 HB3 ASP- 36 - HN PHE 41 # SUP 0.47 Upper HB3 PRO 37 - HD2 PRO 43 3.69 6 0.45 0.98 + + ++ + * # peak 398 # SUP 1.83 Upper HA PHE 41 - HD3 PRO 43 3.83 15 0.67 0.76 +++++*+++ +++ + + + # peak 404 # SUP 1.58 Upper HB3 PRO 37 - HA PHE 41 2.68 20 1.04 1.17 +++++*++++++++++++++ # peak 629 # SUP 1.27 HA PHE 41 - HB2 PRO 43 # SUP 1.46 Upper HB3 PRO 37 - HG3 PRO 43 2.40 9 0.68 1.06 + ++ *+ ++ ++ # peak 763 # SUP 3.87 Upper HA LEU 54 - HB3 LEU 66 3.29 18 0.80 1.06 ++++++++ ++++ ++++*+ # peak 1349 # SUP 5.98 HA GLU- 93 - HB3 ARG+ 94 # SUP 3.27 HA LEU 54 - HB3 LYS+ 67 # SUP 2.71 Upper HA PHE 70 - QE PHE 70 3.60 20 1.11 1.22 ++++++*+++++++++++++ # peak 1512 # SUP 5.40 Upper HB2 ARG+ 58 - HG2 LYS+ 76 4.11 11 0.59 1.36 + ++++*+ + + + + # peak 1520 # SUP 2.25 Upper HA PHE 60 - HB ILE 61 4.84 11 0.72 1.14 ++++ ++ + *+ ++ # peak 1577 # SUP 6.38 HA TYR 59 - HB ILE 61 # SUP 1.81 Upper QB ALA 55 - HB3 LEU 66 4.49 6 0.51 0.80 + + + ++* # peak 1721 # SUP 3.67 Upper HG LEU 66 - QD PHE 70 4.08 15 0.67 1.11 +++++++* + ++ ++ ++ # peak 1902 # SUP 3.37 HG LEU 66 - HN HIS 69 # SUP 6.23 Upper HD2 ARG+ 58 - HG2 LYS+ 76 3.96 9 0.48 1.09 + ++ + ++ ++* # peak 2122 # SUP 1.74 Upper HA LEU 66 - HA HIS 69 4.73 10 0.62 0.97 + +++ + + ++* + # peak 2178 # SUP 2.33 Upper QD TYR 59 - HB2 PHE 60 3.95 19 0.90 1.22 ++++++*+++++++ +++++ # peak 84 # SUP 4.87 HB2 CYS 53 - QD TYR 59 # SUP 2.62 Upper HZ PHE 70 - HN SER 72 5.42 15 0.83 1.62 +++++ ++++ ++*+++ # peak 177 # SUP 2.99 HZ PHE 70 - HN LEU 82 # SUP 0.08 HZ PHE 70 - HN LEU 79 # SUP 0.02 HZ PHE 70 - HN SER 83 # SUP 0.02 Angle PHI PHE 41 238.00 286.00 14 9.65 14.33 ++ *+++ ++ + ++++ + Angle PSI PHE 41 114.00 136.00 19 18.34 22.55 ++++++++ +++++*+++++ Angle PSI ASP- 42 118.00 152.00 20 26.10 32.02 ++++++++++++++++++*+ Angle PHI HIS 51 235.00 277.00 6 3.26 11.29 * +++ ++ Angle PSI HIS 51 112.00 150.00 16 8.06 20.80 ++ +++++ +*+ +++ +++ Angle PHI CYS 53 265.00 307.00 10 5.09 13.97 + + + ++* ++ ++ Angle PHI ALA 55 283.00 303.00 17 10.98 21.94 +++ + ++++++++++*+ + Angle PHI ARG+ 58 210.00 254.00 20 19.84 27.81 ++*+++++++++++++++++ Angle PSI ARG+ 58 142.00 170.00 9 5.30 17.00 ++++ *++ + + Angle PHI PHE 60 220.00 256.00 19 9.92 19.34 +++++++++++*+ ++++++ Angle PSI PHE 60 142.00 176.00 19 11.43 16.94 ++++++++++*++++++++ Angle PSI ASN 65 309.00 335.00 16 7.07 15.76 +++++++ + +* +++++ + Angle PSI LEU 66 307.00 327.00 20 17.15 23.03 +++++++++++++++++*++ Angle PHI THR 68 284.00 304.00 12 5.48 9.27 + ++ +* +++ ++ ++ Angle PSI THR 68 309.00 329.00 6 3.03 8.40 * + + + + + Angle PHI HIS 69 285.00 305.00 8 4.60 10.25 + ++ + +*+ + Angle PSI HIS 69 311.00 331.00 6 3.00 10.27 + +* +++ Angle PHI PHE 70 266.00 302.00 18 8.70 13.70 + +++++++++++*+ ++++ Angle PSI PHE 70 329.00 5.00 17 9.66 16.06 + ++++++ ++++++++ *+ Angle PSI ASP- 74 308.00 328.00 9 5.03 12.74 + + + + *++ + + Angle PHI HIS 75 286.00 306.00 18 7.74 11.97 ++++++++++*+ + +++++ Angle PSI HIS 75 304.00 324.00 15 6.63 14.08 +++++ +++++ ++*++ Angle PSI LYS+ 76 310.00 330.00 19 10.44 14.30 +++++++ +++++*++++++ Angle PHI LYS+ 77 285.00 305.00 15 7.78 16.02 ++ ++* +++++ + ++ ++ Angle PSI LYS+ 77 308.00 328.00 9 5.23 13.66 + ++ +++ + * + Angle PSI ARG+ 78 312.00 332.00 7 3.12 9.68 + + ++ + + * Angle PSI LEU 79 310.00 330.00 14 7.98 19.01 + + + ++*+++++ +++ Angle PHI LYS+ 80 286.00 306.00 14 7.17 14.11 + +++ ++ +++*+++ + Angle PSI GLN 81 312.00 338.00 6 3.85 11.55 + ++ ++ * Angle PSI GLN 89 305.00 355.00 7 3.88 14.91 ++ + + *+ + Angle PHI GLU- 90 283.00 303.00 15 7.37 14.55 +++*++++ ++++ + ++ Angle PSI GLU- 90 311.00 331.00 10 5.90 14.09 ++*+ + ++ + ++ Angle PHI GLU- 91 273.00 305.00 10 5.09 13.33 +++* + + ++ ++ Angle PSI GLU- 91 309.00 349.00 8 3.93 10.20 +*+ ++ + + + 26 violated distance constraints. 34 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.06 +/- 0.21 A (0.83..1.70 A) Average heavy atom RMSD to mean : 1.58 +/- 0.20 A (1.30..2.07 A)