Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 51.70 25 53.4 1.83 55 37.2 0.55 23 338.7 30.97 2 52.31 22 49.4 1.79 50 36.0 0.62 25 362.0 31.75 3 52.60 25 54.5 1.99 38 33.0 0.70 21 282.2 22.13 4 52.69 22 52.6 1.99 53 36.6 0.52 24 311.2 20.85 5 52.84 22 51.6 2.17 61 37.4 0.68 24 301.9 27.67 6 53.17 26 56.8 1.90 54 38.7 0.57 25 298.1 23.68 7 53.31 26 55.5 1.90 55 38.0 0.69 20 264.4 19.51 8 53.83 23 55.7 1.75 53 36.2 0.56 22 303.8 22.64 9 54.04 21 53.0 2.06 46 36.8 0.63 23 310.6 18.37 10 54.52 26 57.2 1.78 51 37.8 0.66 21 271.9 18.08 11 54.79 34 59.4 1.55 48 36.2 0.58 20 262.2 25.80 12 55.50 27 57.8 1.88 50 38.2 0.72 23 299.5 23.78 13 55.62 23 56.1 2.00 51 36.7 0.69 19 257.8 21.20 14 56.10 23 53.7 2.01 67 43.8 0.60 23 310.3 22.04 15 55.89 27 60.1 1.99 46 34.7 0.52 26 315.5 20.61 16 56.16 29 58.9 1.64 45 35.2 0.71 22 305.9 24.87 17 56.42 28 55.3 2.21 58 36.3 0.73 21 315.8 19.84 18 56.81 21 53.2 2.34 56 37.4 0.55 25 353.6 38.73 19 56.88 21 55.5 2.39 50 36.8 0.60 26 337.6 21.64 20 56.93 25 53.5 1.92 65 40.3 0.63 30 354.9 26.14 Ave 54.61 25 55.2 1.95 53 37.2 0.63 23 307.9 24.02 +/- 1.67 3 2.6 0.21 7 2.1 0.07 3 29.9 4.98 Min 51.70 21 49.4 1.55 38 33.0 0.52 19 257.8 18.08 Max 56.93 34 60.1 2.39 67 43.8 0.73 30 362.0 38.73 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 4.19 20 0.86 1.08 ++++++++*+++++++++++ # peak 95 # SUP 5.13 Upper HN ASP- 36 - HA ASN 38 4.47 9 0.41 0.92 + + + ++ + ++* # peak 119 # SUP 0.92 Upper HN THR 64 - HA ASN 65 4.43 17 0.72 0.86 ++++++ +++ ++ +++++* # peak 248 # SUP 3.00 Upper HN HIS 69 - HB3 PHE 70 4.57 17 0.85 1.12 +++++++++*+++ +++ + # peak 491 # SUP 5.49 Upper HA PHE 70 - HN HIS 75 5.28 6 0.51 1.29 + ++ *+ + # peak 527 # SUP 0.88 HA LYS+ 67 - HN HIS 75 # SUP 0.30 Upper HN HIS 75 - HA LYS+ 77 4.83 20 0.96 1.32 ++++++*+++++++++++++ # peak 531 # SUP 4.01 Upper HG3 ARG+ 78 - HN LYS+ 80 3.77 10 0.59 1.05 ++ +* + + + + + + # peak 551 # SUP 3.93 HG2 PRO 37 - HN LYS+ 80 # SUP 0.75 Upper HG3 ARG+ 71 - HN SER 72 4.08 6 0.49 0.75 + * + + + + # peak 626 # SUP 7.16 Upper HN TYR 59 - HB3 LEU 79 4.30 20 1.87 2.34 +++++++++++++++++*++ # peak 817 # SUP 3.94 Upper HB3 GLU- 40 - HN ASP- 44 4.27 10 0.55 0.95 + ++ + * +++ ++ # peak 843 # SUP 1.01 HN ASP- 44 - HG3 PRO 46 # SUP 0.57 Upper HB3 PRO 37 - HA GLU- 40 3.78 6 0.52 0.87 + +++ + * # peak 276 # SUP 1.19 Upper HA GLU- 40 - HG3 PRO 43 3.32 7 0.55 0.79 + + + ++* + # peak 277 # SUP 1.64 HG2 PRO 37 - HA GLU- 40 # SUP 3.12 HA GLU- 40 - HB3 PRO 43 # SUP 0.58 Upper HD2 PRO 37 - HD2 PRO 43 2.40 20 1.15 1.74 ++++++++++++*+++++++ # peak 391 # SUP 1.78 Upper HB2 ASP- 44 - HA LEU 45 3.38 16 0.78 1.11 +++* ++ +++ +++++++ # peak 1058 # SUP 4.64 Upper HB2 ARG+ 58 - HG2 LYS+ 76 4.17 19 1.47 2.39 ++++++ +++++++++++*+ # peak 1520 # SUP 1.50 HB2 ARG+ 58 - HG12 ILE 61 # SUP 0.66 Upper HA PHE 60 - HB ILE 61 4.92 20 0.89 1.04 *+++++++++++++++++++ # peak 1577 # SUP 6.37 HA TYR 59 - HB ILE 61 # SUP 1.73 Upper HG12 ILE 61 - HA ASN 65 5.07 11 0.62 1.06 + ++ + +++ * +++ # peak 1584 # SUP 2.74 Upper HA ARG+ 58 - HG LEU 79 4.45 9 0.59 1.16 + ++ + *+ +++ # peak 1918 # SUP 2.03 HA LEU 45 - HG LEU 79 # SUP 0.33 Upper HN TYR 59 - HG LEU 79 4.73 17 0.89 1.22 +++++++++++ *+ +++ + # peak 1920 # SUP 4.93 HN LYS+ 77 - HG LEU 79 # SUP 1.46 HE1 HIS 69 - HG LEU 79 # SUP 1.20 Upper HD3 ARG+ 58 - HG LEU 79 4.19 16 0.84 1.37 + ++++++ +++*++ +++ # peak 1988 # SUP 1.57 HD3 ARG+ 78 - HG LEU 79 # SUP 4.34 HD3 PRO 46 - HG LEU 79 # SUP 1.17 Upper HB3 HIS 75 - HB3 LYS+ 77 3.77 19 0.87 1.13 ++++++++ ++++++++++* # peak 2027 # SUP 2.73 HB2 HIS 75 - HB3 LYS+ 77 # SUP 2.87 HG3 ARG+ 71 - HB2 HIS 75 # SUP 2.94 HG3 ARG+ 71 - HB3 HIS 75 # SUP 3.05 HB3 LEU 54 - HB3 HIS 75 # SUP 0.26 Upper HG3 PRO 37 - HA PRO 43 4.23 6 0.55 1.03 +++ + * + # peak 2049 # SUP 4.20 HG3 PRO 37 - HA GLU- 40 # SUP 3.64 HG3 PRO 37 - HA ALA 39 # SUP 0.84 Upper HA PHE 41 - HD2 PRO 43 3.06 11 0.69 1.75 ++ + *+++ ++ + + # peak 2069 # SUP 5.11 Upper HD2 ARG+ 58 - HG2 LYS+ 76 4.02 6 0.40 1.11 + + +++* # peak 2122 # SUP 1.02 HD2 LYS+ 77 - HD2 ARG+ 94 # SUP 0.40 HD3 ARG+ 52 - HG2 LYS+ 76 # SUP 0.08 Upper HN TYR 59 - QD1 LEU 79 5.08 8 0.41 0.82 + +++++ * + # peak 2202 # SUP 2.62 HN LYS+ 77 - QD1 LEU 79 # SUP 0.94 HE1 HIS 69 - QD1 LEU 79 # SUP 1.32 Upper HZ PHE 70 - HN SER 72 5.50 15 0.74 1.36 ++++++*++ + +++ ++ # peak 177 # SUP 2.83 HZ PHE 70 - HN LEU 79 # SUP 0.02 Angle PSI HIS 51 112.00 150.00 8 5.71 16.70 ++ +* ++ + + Angle PSI ARG+ 52 129.00 163.00 14 9.26 20.72 +++ +++ ++++++*+ Angle PHI CYS 53 265.00 307.00 10 4.20 12.69 + + +++ ++ + + * Angle PHI LEU 54 289.00 309.00 10 5.27 13.61 + * + ++++ + ++ Angle PHI ALA 55 283.00 303.00 11 4.83 9.31 + + + +* +++ +++ Angle PSI ARG+ 58 142.00 170.00 19 19.51 38.73 +++++++++++++++++* + Angle PHI TYR 59 206.00 254.00 17 11.23 21.12 ++*++++ ++ ++++++ ++ Angle PHI THR 64 280.00 300.00 8 4.99 15.23 + +++ + *+ + Angle PSI THR 64 309.00 329.00 7 5.25 14.43 + +*++ + + Angle PHI ASN 65 287.00 307.00 12 5.51 14.56 +++ + + * + +++++ Angle PHI LEU 66 285.00 305.00 12 7.65 20.61 +++++ ++ ++ * ++ Angle PHI LYS+ 67 285.00 305.00 18 8.11 13.45 ++++++ +++ ++++++++* Angle PSI THR 68 309.00 329.00 20 13.07 18.41 +++++++++++*++++++++ Angle PHI PHE 70 266.00 302.00 20 11.96 19.29 ++++++*+++++++++++++ Angle PSI PHE 70 329.00 5.00 8 3.71 8.93 +++*+ + ++ Angle PSI LYS+ 73 314.00 334.00 8 4.33 16.77 *+ + ++ + ++ Angle PHI ASP- 74 285.00 305.00 8 4.79 16.85 + + ++ *+ + + Angle PSI ASP- 74 308.00 328.00 19 15.43 23.43 *+++++++++ +++++++++ Angle PSI HIS 75 304.00 324.00 18 13.49 21.46 ++++++ +++ +++++++*+ Angle PHI LYS+ 76 285.00 305.00 7 5.56 20.10 *+ + + + ++ Angle PSI LYS+ 76 310.00 330.00 14 10.85 21.89 +++++ + +++++*++ Angle PHI LYS+ 77 285.00 305.00 16 9.97 21.64 ++ +++ ++ +++++ ++*+ Angle PSI LYS+ 77 308.00 328.00 20 13.92 31.75 +*++++++++++++++++++ Angle PSI ARG+ 78 312.00 332.00 17 12.92 23.68 ++++ *+++++++ +++ ++ Angle PHI LEU 79 285.00 305.00 20 14.70 23.78 +++++++++++*++++++++ Angle PHI LYS+ 80 286.00 306.00 12 7.28 16.72 ++ +* + + ++ +++ + Angle PSI GLN 81 312.00 338.00 15 6.93 15.10 +++ +++ + +++++*++ Angle PHI LEU 82 271.00 301.00 14 6.04 11.50 ++ ++ ++++ +*++++ Angle PHI GLU- 90 283.00 303.00 9 5.57 17.98 +++ * ++ +++ Angle PSI GLU- 90 311.00 331.00 6 3.57 9.36 ++ + * ++ Angle PSI GLU- 91 309.00 349.00 8 4.25 11.18 ++ * ++ +++ Angle PHI GLU- 93 284.00 304.00 6 3.34 9.73 * + + +++ 26 violated distance constraints. 32 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.81 +/- 0.16 A (0.47..1.04 A) Average heavy atom RMSD to mean : 1.50 +/- 0.17 A (1.22..1.74 A)