Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 62.63 36 63.6 1.61 55 35.6 0.52 26 288.5 16.25 2 64.23 38 66.6 1.62 46 34.2 0.51 22 316.3 23.95 3 65.05 35 65.2 1.64 58 36.4 0.69 20 274.4 18.03 4 65.20 35 62.2 1.58 61 38.0 0.61 20 284.1 21.78 5 65.98 41 64.7 1.51 48 34.1 0.73 28 360.9 29.60 6 67.14 43 62.7 1.50 54 37.4 0.72 25 325.8 22.10 7 67.54 39 63.3 1.63 62 40.2 0.68 26 323.5 27.92 8 68.92 39 64.0 1.42 58 38.4 0.75 26 358.9 42.77 9 69.60 46 68.1 1.36 56 35.4 0.72 28 356.1 25.10 10 70.72 37 66.6 1.63 73 43.5 0.74 26 317.2 19.43 11 70.75 39 64.3 1.39 71 43.5 0.61 30 408.2 27.33 12 72.17 39 66.6 1.38 64 42.5 0.63 22 327.9 29.52 13 72.27 40 65.6 1.91 71 44.3 0.62 28 337.2 23.96 14 72.87 32 66.1 1.56 61 41.1 0.77 24 336.5 36.61 15 73.39 41 69.2 1.66 61 37.4 0.71 26 380.5 29.89 16 73.63 46 70.2 1.32 53 40.8 0.63 26 361.4 27.83 17 73.95 43 70.0 1.72 63 39.3 0.69 25 311.8 28.38 18 74.05 30 63.2 3.00 61 39.4 0.82 19 279.7 32.07 19 74.22 35 59.0 2.72 57 39.5 0.53 20 332.7 46.30 20 74.81 41 69.8 1.80 54 38.0 0.67 23 366.0 35.11 Ave 69.96 39 65.6 1.70 59 39.0 0.67 25 332.4 28.20 +/- 3.77 4 2.9 0.42 7 3.0 0.08 3 34.4 7.51 Min 62.63 30 59.0 1.32 46 34.1 0.51 19 274.4 16.25 Max 74.81 46 70.2 3.00 73 44.3 0.82 30 408.2 46.30 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 4.39 8 0.52 1.19 +++++ ++ * # peak 325 # SUP 5.48 HG3 PRO 46 - HN PHE 60 # SUP 1.07 Upper HG3 ARG+ 71 - HN LYS+ 73 4.55 9 0.65 1.27 + + + ++++ +* # peak 407 # SUP 1.60 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.59 HN LYS+ 73 - HB2 ARG+ 78 # SUP 0.29 HB3 LYS+ 67 - HN LYS+ 73 # SUP 0.02 Upper HB3 TYR 59 - HN ILE 61 4.55 20 0.89 1.25 +++++++++++++++++*++ # peak 461 # SUP 3.85 HN ILE 61 - HB2 HIS 69 # SUP 0.43 Upper HN LEU 82 - HB3 GLU- 85 3.64 8 0.50 0.85 * ++ + + + + + # peak 532 # SUP 1.21 Upper HG2 LYS+ 77 - HN LEU 79 3.73 15 0.78 1.20 ++ ++ +*+++++ ++++ # peak 578 # SUP 2.69 Upper HN GLY 48 - HA1 GLY 49 4.39 6 0.42 0.97 + +* + + + # peak 694 # SUP 4.34 HN GLY 48 - HA ILE 61 # SUP 1.50 Upper HN CYS 53 - HB2 LEU 79 4.22 17 0.86 1.51 ++++*+++++++ ++++ + # peak 755 # SUP 4.96 HN CYS 53 - QB ALA 55 # SUP 1.42 HN CYS 53 - HG2 ARG+ 78 # SUP 0.42 Upper HG LEU 54 - HN ALA 55 4.63 8 0.40 1.09 *+ +++ ++ + # peak 799 # SUP 6.09 Upper HN TYR 59 - HB2 PHE 60 4.78 16 0.85 1.28 +++*+++ ++ +++++ ++ # peak 821 # SUP 5.77 HB3 HIS 51 - HN TYR 59 # SUP 0.02 Upper HN PHE 41 - HG3 ARG+ 78 4.34 8 0.52 1.91 + ++++ ++* # peak 934 # SUP 3.40 HN PHE 41 - HG3 PRO 43 # SUP 0.61 Upper HN HIS 69 - HZ PHE 70 4.94 15 0.76 1.22 +++*+++++ + +++ + + # peak 1234 # SUP 5.44 Upper HA LYS+ 80 - HD3 LYS+ 80 4.21 7 0.45 0.91 + *+ + + + + # peak 218 # SUP 5.37 Upper HA LEU 54 - HG3 ARG+ 78 2.88 7 0.55 1.28 ++ ++ * ++ # peak 238 # SUP 3.00 HG3 ARG+ 78 - HA GLN 81 # SUP 0.35 HA GLN 81 - HB3 GLU- 90 # SUP 0.10 Upper HA CYS 56 - HD3 ARG+ 58 5.50 13 0.69 1.50 + ++* +++++ + ++ + # peak 453 # SUP 0.52 HD3 ARG+ 58 - HA GLN 89 # SUP 0.02 HD3 ARG+ 58 - HA VAL 84 # SUP 0.02 Upper HA SER 72 - HB3 LYS+ 73 3.16 19 0.76 0.89 ++++++++++++++ +++*+ # peak 638 # SUP 3.17 HB3 SER 72 - HB3 LYS+ 73 # SUP 3.02 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.74 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.48 Upper HA GLU- 40 - HD3 LYS+ 80 4.11 6 0.46 1.15 +* + + + + # peak 727 # SUP 1.32 Upper HB3 LEU 54 - HB3 LEU 66 2.95 6 0.51 1.42 ++ + * + + # peak 1109 # SUP 7.76 HB2 LEU 54 - HB3 LEU 66 # SUP 6.26 Upper HG LEU 54 - HB3 LEU 66 3.33 10 0.49 1.03 ++ ++* ++++ + # peak 1110 # SUP 5.45 Upper HB2 ARG+ 52 - HB2 LEU 79 3.23 8 0.45 1.26 + +* + ++ + + # peak 1201 # SUP 5.25 Upper HA LEU 54 - HB3 LEU 66 3.29 20 1.14 1.72 ++++++++++++++++*+++ # peak 1349 # SUP 6.75 Upper HA PHE 70 - QE PHE 70 3.60 20 1.24 1.63 +++++++++*++++++++++ # peak 1512 # SUP 6.01 Upper HA PHE 70 - HZ PHE 70 5.17 20 1.21 1.51 +++++++++*++++++++++ # peak 1516 # SUP 5.40 Upper HA GLU- 40 - HD3 ARG+ 78 4.05 13 0.65 1.42 +++++++*+ ++ + + # peak 1540 # SUP 1.76 Upper HA PHE 60 - HB ILE 61 4.84 18 0.75 0.90 ++++++ +++++*+++ +++ # peak 1577 # SUP 6.35 HA TYR 59 - HB ILE 61 # SUP 1.74 Upper HB3 PHE 41 - QD1 LEU 50 4.56 6 0.44 1.14 +++ + * + # peak 1610 # SUP 0.64 HB2 PHE 41 - QD1 LEU 50 # SUP 1.49 Upper QB ALA 55 - HB3 LEU 66 4.48 16 0.86 1.46 ++++++++ +++*++ ++ # peak 1721 # SUP 3.83 Upper HG LEU 50 - HB3 TYR 59 4.97 6 0.44 1.07 + + +* + + # peak 1768 # SUP 2.16 HB2 ARG+ 52 - HB3 TYR 59 # SUP 2.24 HB3 TYR 59 - HB3 LEU 79 # SUP 0.65 HB3 ASP- 44 - HG LEU 50 # SUP 0.34 Upper HB3 TYR 59 - HB2 PHE 60 3.38 17 0.87 1.31 ++++++ ++++++ + *+++ # peak 1773 # SUP 8.38 HD2 ARG+ 58 - HB3 TYR 59 # SUP 6.32 HB2 CYS 53 - HB3 TYR 59 # SUP 1.88 Upper HA PHE 60 - HB3 ASN 65 3.67 16 0.67 1.03 ++*++++++++++ +++ # peak 1781 # SUP 2.23 HA TYR 59 - HB3 ASN 65 # SUP 2.16 Upper HN PHE 60 - HB3 ASN 65 3.89 14 0.73 1.48 + ++ +++++ +++ *++ # peak 1787 # SUP 3.78 Upper HA THR 68 - HB3 HIS 69 5.50 8 0.47 1.07 + + *++++ + # peak 1892 # SUP 4.41 Upper HG LEU 66 - QD PHE 70 4.08 11 0.65 1.17 +++ + +++ ++*+ # peak 1902 # SUP 3.33 HG LEU 66 - HN HIS 69 # SUP 6.47 Upper QD1 LEU 66 - HZ PHE 70 4.56 6 0.34 1.35 + + + * ++ # peak 1905 # SUP 5.30 Upper QD1 LEU 66 - HN HIS 69 4.13 11 0.59 1.54 * ++ +++++++ + # peak 1910 # SUP 7.90 Upper HA SER 63 - HB3 LEU 66 3.90 11 0.57 1.12 + +* ++++++ + + # peak 1965 # SUP 4.46 HA SER 63 - HB3 LYS+ 67 # SUP 2.25 Upper HB THR 68 - HN PHE 70 3.83 20 1.18 1.56 +++++++++++++*++++++ # peak 2036 # SUP 2.95 Upper HA1 GLY 47 - HA ILE 61 4.15 10 0.60 1.41 +++ ++*+ + + + # peak 2077 # SUP 2.91 HA1 GLY 47 - HA1 GLY 49 # SUP 1.79 Upper HA LEU 66 - HA HIS 69 4.72 9 0.62 1.46 + * +++++ ++ # peak 2178 # SUP 2.25 Upper HE1 HIS 69 - QD2 LEU 79 5.50 12 0.64 1.38 + ++ + + ++* + ++ + # peak 45 # SUP 2.38 Upper HE1 HIS 69 - QD1 LEU 79 5.08 14 0.84 1.36 ++++ +++++ +++ + * # peak 46 # SUP 1.16 Upper HA HIS 75 - HE1 HIS 75 5.50 9 0.39 0.78 + ++ * + + ++ + # peak 50 # SUP 1.79 Upper QD TYR 59 - HB2 LEU 79 4.95 7 0.50 1.06 +*+ + ++ + # peak 91 # SUP 2.34 QD TYR 59 - HG2 ARG+ 78 # SUP 0.73 QB ALA 55 - QD TYR 59 # SUP 0.28 Upper HA LYS+ 67 - QE PHE 70 3.78 15 0.82 1.64 ++*+++++++++++ + # peak 170 # SUP 7.25 Angle PHI PHE 41 238.00 286.00 14 9.31 21.20 ++++ ++ ++++++*+ Angle PSI PHE 41 114.00 136.00 14 7.99 16.37 +++ ++++ +++ +++ * Angle PSI ASP- 42 118.00 152.00 9 5.15 16.05 + + ++++ + * + Angle PSI PRO 46 122.00 150.00 9 5.12 20.90 + + ++++ * + + Angle PSI HIS 51 112.00 150.00 6 3.61 14.93 +* ++ + + Angle PSI ARG+ 52 129.00 163.00 6 5.97 40.42 + + +++ * Angle PSI CYS 53 118.00 150.00 11 6.66 18.03 + *++ +++++ + + Angle PSI LEU 54 313.00 343.00 12 7.40 17.21 +*++ + +++ ++ + + Angle PHI ALA 55 283.00 303.00 12 10.71 27.83 + ++++++++ ++ * Angle PSI ALA 55 318.00 342.00 15 9.29 18.14 ++ ++*++++++++ + + Angle PHI ARG+ 58 210.00 254.00 13 9.19 21.32 + *+ + ++++++ +++ Angle PSI ARG+ 58 142.00 170.00 15 19.64 46.30 + ++ +++++ +++++*+ Angle PSI PHE 60 142.00 176.00 10 5.49 15.16 + +++ + + ++ * + Angle PHI THR 64 280.00 300.00 10 4.59 8.45 + + *+++++ + + Angle PSI THR 64 309.00 329.00 19 11.14 19.00 ++++++++++++*+++ +++ Angle PSI ASN 65 309.00 335.00 9 4.86 13.11 + ++ * +++ ++ Angle PHI LEU 66 285.00 305.00 7 5.30 21.11 + +* + ++ + Angle PSI LEU 66 307.00 327.00 12 8.08 29.89 +++ ++ + + *++ ++ Angle PHI LYS+ 67 285.00 305.00 12 7.02 18.47 + ++ ++ +++ *+++ Angle PSI LYS+ 67 317.00 337.00 10 6.63 18.28 + * +++++ + ++ Angle PHI THR 68 284.00 304.00 8 5.24 20.34 + + + ++ + *+ Angle PHI HIS 69 285.00 305.00 16 8.54 16.03 +++++++* ++++ +++ + Angle PSI HIS 69 311.00 331.00 10 6.70 19.07 ++ ++ + * ++++ Angle PHI PHE 70 266.00 302.00 15 13.89 36.61 +++++++++++++* + Angle PSI PHE 70 329.00 5.00 13 8.10 16.94 +++++ ++ + +*+++ Angle PHI LYS+ 73 291.00 311.00 7 4.71 12.06 ++ +* + ++ Angle PSI LYS+ 73 314.00 334.00 12 6.90 14.81 + +++ ++++ * ++ + Angle PHI ASP- 74 285.00 305.00 13 5.79 11.75 + ++++++++ +++ * Angle PHI HIS 75 286.00 306.00 11 6.12 13.74 ++ * + ++ +++ + + Angle PSI HIS 75 304.00 324.00 6 2.83 10.07 + * + + ++ Angle PSI LYS+ 76 310.00 330.00 15 12.09 25.10 + ++ +*++++++++ ++ Angle PHI LYS+ 77 285.00 305.00 10 6.88 19.79 + ++ +++* ++ + Angle PHI ARG+ 78 287.00 307.00 9 6.47 21.75 +++ +++ +*+ Angle PSI ARG+ 78 312.00 332.00 6 4.74 19.03 + * ++++ Angle PHI LEU 79 285.00 305.00 9 3.77 11.20 + ++++++ *+ Angle PSI LEU 79 310.00 330.00 17 15.14 32.54 ++ +++++++++ ++ +++* Angle PHI LYS+ 80 286.00 306.00 10 6.68 19.65 * ++ +++ +++ + Angle PHI GLN 81 282.00 302.00 9 4.85 15.82 + ++ ++ *+ ++ Angle PSI GLN 81 312.00 338.00 11 7.40 18.18 +++ ++ + +++ + * 43 violated distance constraints. 39 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 2.35 +/- 1.34 A (1.41..6.01 A) Average heavy atom RMSD to mean : 2.89 +/- 1.34 A (1.93..6.61 A)