Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 39.41 23 40.0 1.47 32 25.2 0.43 21 261.3 34.42 2 40.34 20 40.8 1.82 41 27.6 0.55 19 264.8 24.84 3 41.84 24 39.2 1.44 27 25.5 0.49 24 319.3 31.79 4 43.11 21 42.1 1.68 37 28.8 0.48 17 270.4 26.38 5 43.17 22 42.9 1.58 27 26.6 0.67 20 246.8 24.58 6 43.57 28 43.8 1.48 29 26.7 0.52 21 245.8 32.60 7 44.27 24 41.2 1.60 44 28.4 0.50 26 265.2 31.16 8 44.75 25 44.4 1.71 34 28.6 0.58 20 256.4 32.29 9 44.88 26 44.0 1.65 39 25.0 0.38 19 259.2 26.15 10 44.92 22 42.5 1.63 31 26.8 0.77 18 276.3 29.09 11 45.19 24 41.5 1.66 46 31.0 0.52 22 319.5 22.12 12 46.10 22 42.6 1.70 41 28.0 0.56 24 311.0 31.65 13 46.36 24 41.1 1.73 33 26.2 0.56 21 329.4 30.19 14 46.36 26 46.6 1.76 36 27.7 0.41 18 221.1 19.66 15 46.47 25 44.0 1.66 40 30.0 0.58 22 304.9 28.28 16 46.50 16 39.7 2.73 42 28.1 0.56 24 298.0 22.78 17 47.00 21 41.3 1.81 33 28.7 0.49 25 323.6 22.91 18 47.33 26 43.7 1.71 43 29.1 0.52 19 229.9 24.17 19 47.34 23 44.4 1.60 52 35.2 0.54 17 249.8 35.53 20 47.46 23 42.7 1.54 52 32.4 0.50 24 321.5 26.43 Ave 44.82 23 42.4 1.70 38 28.3 0.53 21 278.7 27.85 +/- 2.26 3 1.8 0.26 7 2.4 0.08 3 33.2 4.38 Min 39.41 16 39.2 1.44 27 25.0 0.38 17 221.1 19.66 Max 47.46 28 46.6 2.73 52 35.2 0.77 26 329.4 35.53 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 HB2 ARG+ 52 - HN ALA 55 4.12 16 0.75 1.28 +++ ++++++ + +++++* # peak 24 # SUP 1.93 HN ALA 55 - HG2 LYS+ 67 # SUP 0.66 Upper HN PHE 60 - HB ILE 61 4.89 9 0.59 1.15 + + + + + + +* + # peak 325 # SUP 6.17 HG3 PRO 46 - HN PHE 60 # SUP 0.82 Upper HA TYR 59 - HN ILE 61 4.19 20 1.58 1.76 +++++++++++++*++++++ # peak 455 # SUP 7.26 Upper HN HIS 69 - HZ PHE 70 5.31 7 0.43 1.09 + +++ + +* # peak 495 # SUP 4.64 Upper HG2 LYS+ 77 - HN LEU 79 3.96 8 0.57 1.38 * ++ ++ ++ + # peak 578 # SUP 2.42 Upper HN HIS 69 - HN SER 72 5.13 9 0.50 1.09 + + ++* +++ + # peak 632 # SUP 2.27 Upper HB2 CYS 56 - HN ARG+ 58 4.67 8 0.55 0.98 + +++ * + + + # peak 656 # SUP 3.82 HN ARG+ 58 - HB2 PHE 60 # SUP 6.20 Upper HN ARG+ 52 - HN CYS 53 3.84 9 0.56 0.66 ++++ + *+ + + # peak 741 # SUP 3.61 Upper HN ARG+ 52 - HA TYR 59 4.80 16 0.79 1.47 +++ ++++ +* +++++++ # peak 746 # SUP 1.18 HN ARG+ 52 - HA PHE 60 # SUP 0.98 Upper HN PHE 41 - HG3 ARG+ 78 4.60 6 0.45 1.45 + ++ * + + # peak 934 # SUP 2.01 HN PHE 41 - HB3 PRO 43 # SUP 0.53 HN PHE 41 - HG3 PRO 43 # SUP 0.23 Upper HA LEU 54 - HG3 ARG+ 78 2.94 14 0.83 1.44 ++ + *++++ ++ + +++ # peak 238 # SUP 3.29 HG3 ARG+ 78 - HA GLN 81 # SUP 0.54 HG3 PRO 43 - HA GLN 81 # SUP 0.02 Upper HB3 SER 72 - HB3 LYS+ 73 2.40 18 1.09 1.34 ++++++*++++ +++ ++++ # peak 638 # SUP 2.59 HA SER 72 - HB3 LYS+ 73 # SUP 3.78 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.99 HA PHE 41 - HB2 LYS+ 80 # SUP 0.21 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.61 Upper HA LEU 66 - HB3 LYS+ 67 4.40 20 1.21 1.44 +++++++++++++++++++* # peak 944 # SUP 5.77 Upper QG2 ILE 61 - HA LEU 66 4.50 9 0.63 1.14 + ++++* + + + # peak 945 # SUP 1.42 Upper HD3 PRO 46 - HB2 ARG+ 52 4.64 9 0.53 1.07 + *+ +++ + ++ # peak 955 # SUP 0.67 HD3 PRO 46 - HG LEU 50 # SUP 0.83 Upper HA ARG+ 52 - QB ALA 55 4.33 9 0.63 1.33 + + +++ *+ ++ # peak 1210 # SUP 1.65 HA ARG+ 52 - HG2 ARG+ 78 # SUP 1.36 HA ARG+ 52 - HB2 LEU 79 # SUP 1.33 Upper HA LEU 54 - HG3 ARG+ 71 3.50 20 1.42 2.73 +++++++++++++++*++++ # peak 1349 # SUP 2.48 HA LEU 54 - HB3 LYS+ 67 # SUP 0.32 Upper HA PHE 70 - HZ PHE 70 5.50 13 0.78 1.13 +++ + ++++ ++*++ # peak 1516 # SUP 5.07 Upper HB2 ARG+ 58 - HB2 PHE 60 5.50 16 0.70 1.17 ++++++++++++ +++* # peak 1522 # SUP 6.61 HB2 CYS 56 - HB2 ARG+ 58 # SUP 1.51 Upper HA TYR 59 - HG13 ILE 61 5.50 17 0.83 1.21 ++++++++++++ ++ *++ # peak 1588 # SUP 4.25 Upper HA TYR 59 - HB3 ASN 65 5.50 12 0.65 1.05 +++ ++++ * +++ + # peak 1781 # SUP 2.25 Upper QD TYR 59 - HG2 ARG+ 78 5.22 11 0.63 1.20 ++++ + + + +++ * # peak 91 # SUP 1.48 QD TYR 59 - HB2 LEU 79 # SUP 1.08 QB ALA 55 - QD TYR 59 # SUP 0.41 Upper QD PHE 60 - HN ASN 65 5.50 13 0.61 1.11 +++ ++ * ++ +++++ # peak 116 # SUP 4.07 Upper QE PHE 60 - HN LEU 66 5.09 11 0.57 0.87 ++ ++ + * + ++++ # peak 148 # SUP 2.89 QE PHE 60 - HN ARG+ 71 # SUP 0.22 Upper QD TYR 59 - HZ PHE 70 5.50 6 0.45 1.48 + + +* + + # peak 175 # SUP 1.06 Upper HB3 LYS+ 67 - HZ PHE 70 5.50 9 0.51 1.37 ++ ++++ * ++ # peak 184 # SUP 2.63 Angle PHI PHE 41 238.00 286.00 8 5.37 14.62 + ++ + * + + + Angle PSI PHE 41 114.00 136.00 13 7.11 15.98 + + + + +++++ +++ * Angle PHI ASP- 42 231.00 279.00 8 3.37 9.38 + + ++ ++ + * Angle PHI HIS 51 235.00 277.00 7 2.89 10.78 + + + ++ + * Angle PSI HIS 51 112.00 150.00 10 7.19 19.77 +++ + +* ++++ Angle PSI ARG+ 52 129.00 163.00 7 4.55 20.15 ++ + *+ ++ Angle PHI CYS 53 265.00 307.00 6 3.92 22.12 ++ + * + + Angle PSI CYS 53 118.00 150.00 16 11.01 22.53 ++ +++++*+ ++++ ++ + Angle PHI LEU 54 289.00 309.00 11 5.70 14.67 *++++++ + +++ Angle PSI LEU 54 313.00 343.00 6 3.77 13.86 + + + +* + Angle PHI ALA 55 283.00 303.00 8 4.58 17.58 ++ * +++++ Angle PHI TYR 59 206.00 254.00 10 5.21 11.33 + ++++++ + + * Angle PSI TYR 59 122.00 168.00 6 3.01 10.52 + + * + + + Angle PSI PHE 60 142.00 176.00 20 26.67 34.42 *+++++++++++++++++++ Angle PHI THR 64 280.00 300.00 15 10.05 16.53 ++++++ *+++ +++++ Angle PSI THR 64 309.00 329.00 20 14.25 21.90 ++++++++++*+++++++++ Angle PHI ASN 65 287.00 307.00 14 6.10 14.03 + ++++++*+++ ++ + Angle PHI LEU 66 285.00 305.00 12 5.91 20.44 + + +++++ + ++ + * Angle PSI LEU 66 307.00 327.00 8 7.10 35.53 ++ +++ ++ * Angle PSI LYS+ 67 317.00 337.00 9 5.34 13.98 ++ ++ ++++ * Angle PSI THR 68 309.00 329.00 17 9.61 18.41 +++ ++++++ ++++++* + Angle PHI HIS 69 285.00 305.00 19 13.06 20.81 +++++++++++ ++*+++++ Angle PSI HIS 69 311.00 331.00 9 5.82 14.68 *+ ++++ ++ + Angle PSI PHE 70 329.00 5.00 15 10.17 22.46 +++ +++ ++++ +*+++ Angle PHI LYS+ 73 291.00 311.00 10 5.58 12.76 + +++++ ++* + Angle PSI ASP- 74 308.00 328.00 6 3.62 11.27 ++ ++ * + Angle PHI HIS 75 286.00 306.00 6 3.00 15.48 ++ + + + * Angle PSI HIS 75 304.00 324.00 10 6.05 19.46 +++ ++ +*+++ Angle PHI LYS+ 76 285.00 305.00 13 9.22 21.35 +++ + ++++ +*+++ Angle PSI LYS+ 76 310.00 330.00 7 3.50 13.76 ++ + ++ * + Angle PSI LYS+ 77 308.00 328.00 12 5.31 13.16 + ++++ + * + + +++ Angle PHI ARG+ 78 287.00 307.00 7 3.83 9.52 + +++ * ++ Angle PSI ARG+ 78 312.00 332.00 12 8.33 26.15 +++ ++ *+ ++ + + + Angle PHI LEU 79 285.00 305.00 9 5.81 17.13 + ++++ +* ++ Angle PSI LEU 79 310.00 330.00 12 6.41 15.58 ++ ++ ++ +++* ++ Angle PHI LYS+ 80 286.00 306.00 7 4.69 16.75 ++ + + *++ 26 violated distance constraints. 36 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 2.07 +/- 0.71 A (1.41..3.77 A) Average heavy atom RMSD to mean : 2.86 +/- 0.77 A (2.06..4.60 A)