Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 40.86 18 40.8 1.63 34 26.3 0.45 24 315.2 32.38 2 43.93 24 44.5 1.22 27 24.0 0.44 24 322.9 32.07 3 44.46 24 44.8 1.30 33 27.2 0.55 22 287.3 40.77 4 44.96 25 43.4 1.33 32 28.1 0.52 28 393.6 29.96 5 45.28 22 44.3 1.22 34 26.3 0.46 25 373.7 31.88 6 46.65 21 42.0 1.38 37 28.6 0.52 28 402.8 27.78 7 46.77 23 43.4 1.27 45 29.7 0.74 23 330.6 30.57 8 47.19 31 48.8 1.37 34 24.2 0.50 25 326.8 29.94 9 47.74 29 47.5 1.52 31 24.3 0.53 24 343.7 25.49 10 48.12 27 46.0 1.76 42 27.6 0.58 23 235.9 18.40 11 48.71 26 51.5 1.41 27 24.9 0.47 26 383.7 29.34 12 48.84 24 46.8 1.25 39 27.1 0.46 23 386.6 47.24 13 49.48 20 42.0 1.16 35 29.0 0.67 24 451.6 36.04 14 50.10 27 46.9 1.27 47 31.1 0.51 24 324.4 31.54 15 50.30 35 51.0 1.47 38 29.6 0.54 21 293.0 29.26 16 50.56 33 52.0 1.27 47 32.4 0.51 23 288.6 22.51 17 50.86 28 51.7 1.47 50 33.4 0.50 20 280.7 25.14 18 50.82 25 45.6 1.30 39 27.9 0.64 25 372.1 41.22 19 51.16 27 49.5 1.88 43 27.8 0.51 27 330.4 23.82 20 51.30 27 48.0 1.68 49 33.1 0.63 29 348.2 28.14 Ave 47.90 26 46.5 1.41 38 28.1 0.54 24 339.6 30.67 +/- 2.80 4 3.4 0.19 7 2.7 0.08 2 49.5 6.58 Min 40.86 18 40.8 1.16 27 24.0 0.44 20 235.9 18.40 Max 51.30 35 52.0 1.88 50 33.4 0.74 29 451.6 47.24 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 PHE 60 - HB ILE 61 4.50 11 0.63 1.07 ++ + *+ +++ + ++ # peak 325 # SUP 5.67 HG3 PRO 46 - HN PHE 60 # SUP 0.84 Upper HN ASN 65 - QG2 THR 68 4.29 8 0.41 0.88 *+ + + + ++ + # peak 421 # SUP 2.39 Upper HB3 TYR 59 - HN ILE 61 4.67 17 0.84 1.38 +++++ ++++*+ ++++++ # peak 461 # SUP 3.93 Upper HG3 ARG+ 78 - HN LYS+ 80 4.01 16 0.87 1.37 ++++++++ *+ +++ ++ + # peak 551 # SUP 2.84 HN LYS+ 80 - HB3 GLU- 90 # SUP 0.78 Upper HG2 LYS+ 77 - HN LEU 79 3.83 17 0.89 1.29 ++*+++++++++ ++++ + # peak 578 # SUP 2.56 Upper HN ARG+ 52 - HA TYR 59 4.84 6 0.34 0.91 * + + + + + # peak 746 # SUP 1.20 HN ARG+ 52 - HA PHE 60 # SUP 1.03 Upper HN CYS 53 - QB ALA 55 4.32 6 0.43 1.19 + ++ + + * # peak 755 # SUP 1.78 HN CYS 53 - HG2 ARG+ 78 # SUP 1.96 HN CYS 53 - HB2 LEU 79 # SUP 2.00 Upper HN TYR 59 - HB2 PHE 60 4.90 19 1.07 1.63 *++++++++ ++++++++++ # peak 821 # SUP 6.85 Upper HN PHE 41 - HB3 LYS+ 77 4.57 9 0.55 1.11 *+ + +++ + + + # peak 937 # SUP 1.74 HN PHE 41 - HB3 LYS+ 76 # SUP 0.40 Upper HN HIS 69 - HZ PHE 70 5.06 12 0.71 1.00 + +++++ +++*+ + # peak 1234 # SUP 4.87 Upper HA LEU 54 - HG3 ARG+ 78 2.90 11 0.69 1.30 + + + +++ +++ *+ # peak 238 # SUP 2.82 HA GLN 81 - HB3 GLU- 90 # SUP 0.22 HG3 PRO 43 - HA GLN 81 # SUP 0.02 HG3 ARG+ 78 - HA GLN 81 # SUP 0.40 Upper HG3 LYS+ 80 - HB2 LEU 82 2.43 16 0.86 1.76 +++++++++*+ ++ + ++ # peak 514 # SUP 1.14 HD2 LYS+ 80 - HB2 LEU 82 # SUP 0.48 HG2 LYS+ 76 - HB2 LEU 82 # SUP 0.02 HB3 ARG+ 52 - HB2 LEU 82 # SUP 0.02 Upper HB3 SER 72 - HB3 LYS+ 73 3.18 17 0.81 1.13 +++++*++++++ +++ ++ # peak 638 # SUP 2.12 HA SER 72 - HB3 LYS+ 73 # SUP 3.33 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.59 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.72 HA PHE 41 - HB2 LYS+ 80 # SUP 0.13 Upper HB2 ARG+ 52 - HB2 LEU 79 3.25 7 0.51 1.88 + + +++ +* # peak 1201 # SUP 2.14 HB2 ARG+ 52 - HG2 ARG+ 78 # SUP 1.62 HB2 ARG+ 52 - QB ALA 55 # SUP 1.57 Upper HG LEU 45 - QD2 LEU 50 3.87 7 0.45 1.10 +++ * + + + # peak 1260 # SUP 3.75 Upper HG LEU 45 - HG LEU 50 3.30 7 0.44 1.12 ++++*+ + # peak 1272 # SUP 5.55 Upper HA LEU 54 - HB3 LEU 66 3.31 18 0.91 1.38 +++++*+ +++ ++++++++ # peak 1349 # SUP 7.15 Upper HA LEU 79 - HA LYS+ 80 3.77 13 0.66 0.88 +++++ ++*+ + +++ # peak 1405 # SUP 5.22 HA LEU 79 - HA GLN 81 # SUP 1.70 HA LEU 54 - HA LEU 79 # SUP 0.48 HA LEU 50 - HA LEU 79 # SUP 0.63 Upper HA PHE 70 - QE PHE 70 3.62 20 1.10 1.38 ++++++++*+++++++++++ # peak 1512 # SUP 6.33 Upper HA PHE 70 - HZ PHE 70 5.20 20 1.11 1.33 ++++++++*+++++++++++ # peak 1516 # SUP 5.43 Upper HA PHE 60 - HB ILE 61 4.87 11 0.61 0.78 + +++++ ++ + + * # peak 1577 # SUP 4.22 HA TYR 59 - HB ILE 61 # SUP 3.42 Upper HA TYR 59 - HG13 ILE 61 5.32 20 1.09 1.27 +++++++++++++*++++++ # peak 1588 # SUP 2.78 Upper HG LEU 50 - HB3 TYR 59 5.00 9 0.42 0.99 + + +* ++ ++ + # peak 1768 # SUP 2.23 HB2 ARG+ 52 - HB3 TYR 59 # SUP 2.42 HB3 ASP- 44 - HG LEU 50 # SUP 0.99 HB3 TYR 59 - HB3 LEU 79 # SUP 0.08 Upper HD2 ARG+ 58 - HB3 TYR 59 3.40 9 0.66 1.16 ++ +++ + * + + # peak 1773 # SUP 6.70 HB3 TYR 59 - HB2 PHE 60 # SUP 8.19 HB2 CYS 53 - HB3 TYR 59 # SUP 2.31 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.69 Upper QE PHE 60 - HN LEU 66 4.90 9 0.56 1.08 ++ ++ * + ++ + # peak 148 # SUP 2.48 QE PHE 60 - HN ARG+ 71 # SUP 0.23 Upper HB3 TYR 59 - HZ PHE 60 5.50 7 0.50 1.68 + + +++ +* # peak 188 # SUP 5.71 HZ PHE 60 - HB2 HIS 69 # SUP 0.45 HZ PHE 41 - HG3 GLN 81 # SUP 0.02 Angle PHI PHE 41 238.00 286.00 11 6.81 16.64 ++ + ++ + * +++ + Angle PSI PHE 41 114.00 136.00 7 4.55 29.26 ++ ++ *++ Angle PHI ASP- 42 231.00 279.00 6 3.50 26.14 + +*++ + Angle PSI ASP- 42 118.00 152.00 6 4.84 29.34 + ++* + + Angle PSI PRO 46 122.00 150.00 9 6.27 23.14 + +++ *+ + + + Angle PHI HIS 51 235.00 277.00 12 7.36 17.47 ++++ + + +++*++ Angle PSI HIS 51 112.00 150.00 16 13.19 29.34 ++++++++ ++*++ +++ Angle PSI ARG+ 52 129.00 163.00 14 10.97 35.80 ++ + ++ ++++ +++*+ Angle PHI CYS 53 265.00 307.00 10 7.27 25.35 ++ + + + +++ +* Angle PHI LEU 54 289.00 309.00 9 4.42 22.50 ++*+ ++ + ++ Angle PSI LEU 54 313.00 343.00 10 6.46 17.28 +++ ++ + * +++ Angle PHI ALA 55 283.00 303.00 15 9.03 21.73 ++ ++ ++++ *+ +++++ Angle PSI ALA 55 318.00 342.00 7 3.39 8.82 * + ++ + + + Angle PHI ARG+ 58 210.00 254.00 7 3.71 12.43 * + ++ + + + Angle PSI ARG+ 58 142.00 170.00 15 10.20 19.60 +++++ +++++++ +*+ Angle PHI PHE 60 220.00 256.00 6 4.68 17.57 + + + +* + Angle PSI PHE 60 142.00 176.00 19 15.20 31.54 +++++++++++++*++ +++ Angle PHI THR 64 280.00 300.00 10 5.69 20.98 + *+ ++ +++ + + Angle PSI THR 64 309.00 329.00 17 13.46 35.27 +++ +++ + +*++++++++ Angle PHI ASN 65 287.00 307.00 8 6.36 24.10 + + * ++ +++ Angle PSI ASN 65 309.00 335.00 9 5.27 27.27 + +* +++ + ++ Angle PHI LEU 66 285.00 305.00 15 11.42 25.44 + +++*+ +++ +++++ + Angle PSI LYS+ 67 317.00 337.00 10 5.10 10.58 +++ + + + ++*+ Angle PHI THR 68 284.00 304.00 9 5.06 15.33 ++ ++ + ++ + * Angle PHI HIS 69 285.00 305.00 19 13.87 28.14 +++++++++++++ +++++* Angle PSI HIS 69 311.00 331.00 7 3.85 8.34 + + + * +++ Angle PSI PHE 70 329.00 5.00 8 5.89 36.04 + + ++ + *+ + Angle PHI LYS+ 73 291.00 311.00 6 3.98 15.40 +++ * + + Angle PSI LYS+ 73 314.00 334.00 7 3.75 10.60 +*++ + + + Angle PHI ASP- 74 285.00 305.00 18 9.59 25.69 +++++++ +++*+++++++ Angle PSI ASP- 74 308.00 328.00 14 7.21 15.67 +++++++ ++ ++ *+ + Angle PHI HIS 75 286.00 306.00 11 7.79 26.04 + * +++ + + ++++ Angle PSI HIS 75 304.00 324.00 10 7.11 31.88 ++*+ + ++ + ++ Angle PHI LYS+ 76 285.00 305.00 15 6.39 18.67 + ++*+ ++ +++ +++ ++ Angle PSI LYS+ 76 310.00 330.00 13 7.10 18.82 +++ ++ *+++++ + + Angle PHI LYS+ 77 285.00 305.00 11 7.66 23.10 ++ +++ + ++*+ + Angle PSI LYS+ 77 308.00 328.00 15 10.11 19.38 ++++++++++*+ + ++ Angle PSI ARG+ 78 312.00 332.00 7 3.73 14.34 ++ ++ ++ * Angle PHI LEU 79 285.00 305.00 10 6.18 16.65 + + +++ +*+ + + Angle PSI LEU 79 310.00 330.00 16 24.00 47.24 +++++++++++*++ ++ Angle PHI LYS+ 80 286.00 306.00 15 14.87 25.02 +++++++++ +*++ + + 26 violated distance constraints. 41 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 2.22 +/- 0.94 A (1.30..4.32 A) Average heavy atom RMSD to mean : 2.94 +/- 0.99 A (1.97..5.14 A)