Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 41.44 58 45.6 1.45 34 24.9 0.58 16 258.9 43.50 2 44.15 56 48.1 1.37 27 24.5 0.49 16 241.4 45.05 3 45.32 60 47.6 1.31 36 26.8 0.66 17 278.4 63.62 4 46.17 73 53.3 1.52 26 24.0 0.52 17 255.5 44.44 5 46.72 71 51.8 1.29 38 25.9 0.53 18 276.8 58.34 6 46.97 70 53.1 1.55 29 27.7 0.69 16 264.9 37.92 7 46.98 73 52.7 1.36 45 30.3 0.72 16 251.4 46.65 8 47.11 63 51.6 1.35 31 27.0 0.72 17 266.6 44.63 9 47.39 68 54.3 1.65 41 28.5 0.72 15 231.3 33.24 10 47.60 77 54.8 1.57 38 28.5 0.74 20 281.8 37.90 11 47.72 64 48.8 1.29 31 25.2 0.70 20 302.4 62.75 12 47.81 69 53.3 1.32 31 27.0 0.81 17 247.8 47.16 13 48.11 63 51.1 1.72 35 31.8 0.70 15 239.3 32.34 14 48.33 71 53.7 1.35 35 28.9 0.71 16 266.4 47.60 15 48.44 73 54.3 1.80 36 28.3 0.83 14 214.0 38.62 16 48.97 66 49.6 1.18 42 30.1 0.62 21 303.2 56.77 17 49.14 63 53.0 2.17 38 29.6 0.46 20 256.1 25.52 18 49.30 63 50.4 1.41 42 29.0 0.65 17 303.7 61.72 19 49.65 70 51.7 1.29 35 28.2 0.63 17 275.2 45.48 20 49.71 65 52.5 1.44 41 31.4 0.60 21 301.6 44.54 Ave 47.35 67 51.6 1.47 36 27.9 0.65 17 265.8 45.89 +/- 1.94 5 2.4 0.22 5 2.2 0.10 2 24.5 10.19 Min 41.44 56 45.6 1.18 26 24.0 0.46 14 214.0 25.52 Max 49.71 77 54.8 2.17 45 31.8 0.83 21 303.7 63.62 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.30 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN GLU- 40 - HG3 ARG+ 78 3.89 7 0.22 0.74 + + + + ++* # peak 277 # SUP 4.43 Upper HN PHE 60 - HN ASN 65 5.24 15 0.43 0.90 +++ ++++++++++* + # peak 324 # SUP 2.81 HN HIS 51 - HN PHE 60 # SUP 2.45 Upper HN PHE 60 - HB ILE 61 4.31 15 0.42 0.89 ++ +++++++*+ + +++ # peak 325 # SUP 5.50 HG3 PRO 46 - HN PHE 60 # SUP 1.10 Upper HN LYS+ 73 - HB3 LYS+ 77 4.46 7 0.27 0.62 * + + + + + + # peak 407 # SUP 1.12 HG3 ARG+ 71 - HN LYS+ 73 # SUP 1.88 Upper HN ASN 65 - HD22 ASN 65 4.15 8 0.33 1.07 ++ + + *+++ # peak 417 # SUP 6.73 Upper HA TYR 59 - HN ILE 61 3.95 20 1.37 2.17 ++++++++++++++++*+++ # peak 455 # SUP 6.16 Upper HB3 TYR 59 - HN ILE 61 4.47 18 0.72 1.23 +++++++++++++++*++ # peak 461 # SUP 4.36 HN ILE 61 - HB2 HIS 69 # SUP 0.99 Upper HN HIS 75 - HB3 LYS+ 76 3.59 13 0.36 0.53 + + +* ++ + +++++ + # peak 519 # SUP 4.76 HN HIS 75 - HB3 LYS+ 77 # SUP 4.73 HN HIS 75 - HB2 ARG+ 78 # SUP 0.87 Upper HG LEU 79 - HN LYS+ 80 4.42 8 0.32 0.87 * + +++ + ++ # peak 550 # SUP 7.85 Upper HG3 ARG+ 78 - HN LYS+ 80 3.84 18 0.67 1.51 ++++++ +++++ +*+++++ # peak 551 # SUP 3.79 Upper HB3 ASN 65 - HN LYS+ 67 4.81 7 0.29 0.68 + ++ + * ++ # peak 569 # SUP 3.54 HB2 PHE 60 - HN LYS+ 67 # SUP 1.41 Upper HG2 LYS+ 77 - HN LEU 79 3.66 20 0.84 1.03 ++++++++++++++++*+++ # peak 578 # SUP 2.74 Upper HN LEU 79 - HG LEU 79 3.72 14 0.39 0.73 +++ ++*+++++++ + # peak 585 # SUP 8.37 Upper HN LEU 50 - HD22 ASN 65 5.09 6 0.21 0.96 * +++ + + # peak 604 # SUP 0.65 HN LEU 50 - HE ARG+ 52 # SUP 0.52 Upper HN ARG+ 58 - HB2 PHE 60 4.79 20 0.77 0.97 +++++*++++++++++++++ # peak 661 # SUP 2.38 HB3 CYS 53 - HN ARG+ 58 # SUP 1.09 Upper QD1 LEU 50 - HN ARG+ 52 4.06 9 0.33 0.66 * ++ + +++ ++ # peak 737 # SUP 1.88 HN ARG+ 52 - QD2 LEU 82 # SUP 0.56 HN ARG+ 52 - QD1 ILE 61 # SUP 0.93 HN ARG+ 52 - HG LEU 82 # SUP 1.62 HN ARG+ 52 - HG LEU 66 # SUP 0.35 Upper HN ARG+ 52 - HB2 LEU 79 4.20 18 0.79 1.24 +++ ++++++ *++++++++ # peak 739 # SUP 5.18 HN ARG+ 52 - HG2 ARG+ 78 # SUP 2.37 Upper HN ARG+ 52 - HN CYS 53 4.01 20 0.41 0.45 ++++++++++*+++++++++ # peak 741 # SUP 4.45 Upper HN ARG+ 52 - QD TYR 59 4.98 10 0.34 0.72 ++++ + + * +++ # peak 748 # SUP 3.33 Upper HN CYS 53 - HB2 LEU 79 4.14 9 0.27 0.91 ++ +++ + + + * # peak 755 # SUP 3.98 HN CYS 53 - HG2 ARG+ 78 # SUP 2.96 HN CYS 53 - QB ALA 55 # SUP 1.41 Upper HN CYS 53 - HN ARG+ 58 4.37 13 0.37 0.64 ++ ++*+++ ++++ + # peak 757 # SUP 0.83 HN LEU 50 - HN CYS 53 # SUP 0.29 Upper HN CYS 53 - QD1 LEU 66 4.41 14 0.35 0.57 +* ++++ ++++++++ # peak 764 # SUP 0.75 Upper HN ARG+ 78 - HG3 ARG+ 78 3.75 10 0.25 0.61 *+ ++ +++ + + + # peak 767 # SUP 7.70 HN LEU 45 - HG3 PRO 46 # SUP 4.21 HG3 PRO 43 - HN LEU 45 # SUP 3.14 Upper HG LEU 54 - HN ALA 55 4.54 12 0.33 0.76 ++++ + + + * ++ ++ # peak 799 # SUP 5.62 Upper HN TYR 59 - HB2 PHE 60 4.70 15 0.65 1.18 ++ +++++++++++ *+ # peak 821 # SUP 5.09 Upper HN GLY 49 - HB3 LEU 50 4.64 6 0.23 0.67 *+ + + + + # peak 865 # SUP 4.67 HN GLY 49 - HG2 ARG+ 52 # SUP 1.25 Upper HA PRO 46 - HN GLY 49 5.04 19 0.63 1.29 +++++ ++++*+++++++++ # peak 871 # SUP 2.07 Upper HB2 PHE 60 - HN ASP- 62 4.60 7 0.23 0.64 * +++ + ++ # peak 881 # SUP 6.51 HB3 TYR 59 - HN ASP- 62 # SUP 3.37 Upper HG13 ILE 61 - HN ASP- 62 4.77 7 0.21 0.61 + + +++* + # peak 883 # SUP 7.81 Upper HA TYR 59 - HN ASP- 62 4.98 16 0.53 1.00 + ++++ +++* +++++ ++ # peak 887 # SUP 4.99 Upper HN PHE 41 - HG3 ARG+ 78 4.26 7 0.15 0.67 + ++ *+ ++ # peak 934 # SUP 3.30 Upper HN HIS 69 - HZ PHE 70 4.85 20 0.47 0.59 ++++++++++++++++*+++ # peak 1234 # SUP 4.72 Upper HN GLU- 40 - HN LEU 79 4.86 7 0.22 0.78 *+ + + +++ # peak 1292 # SUP 1.67 Upper QD2 LEU 54 - HN LEU 66 4.40 10 0.26 0.86 + +++ ++ + +* + # peak 1518 # SUP 2.37 Upper HA LYS+ 80 - HD3 LYS+ 80 4.03 15 0.48 1.08 +*+++ + + ++ ++++++ # peak 218 # SUP 5.42 Upper HA GLU- 40 - HG3 ARG+ 78 3.13 10 0.51 1.20 + +++ ++ ++*+ # peak 277 # SUP 4.79 Upper HA GLU- 40 - HD3 LYS+ 77 3.08 11 0.33 0.67 ++ + + +++ ++ +* # peak 288 # SUP 1.60 HA GLU- 40 - HB3 LEU 82 # SUP 0.02 Upper HA LEU 50 - QD2 LEU 50 3.20 17 0.73 0.94 +*+++++ ++ +++++++ + # peak 319 # SUP 4.97 Upper QD1 LEU 54 - HB3 LEU 66 3.18 9 0.38 1.29 ++ *+ + + ++ + # peak 522 # SUP 4.46 Upper HB2 PHE 60 - HB3 ASN 65 2.40 8 0.32 0.96 + ++ + + + *+ # peak 553 # SUP 6.48 Upper HB3 SER 72 - HB3 LYS+ 73 3.03 19 0.53 0.67 +++++++++ ++++*+++++ # peak 638 # SUP 0.02 HA SER 72 - HB3 LYS+ 73 # SUP 0.02 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.02 HA SER 72 - HB3 LYS+ 76 # SUP 0.02 HA ARG+ 71 - HB3 LYS+ 76 # SUP 0.02 HB2 LYS+ 80 - HA SER 83 # SUP 0.02 Upper HD2 LYS+ 77 - HD3 LYS+ 80 3.30 10 0.32 0.80 + + ++++ + * + + # peak 715 # SUP 0.34 HG3 LYS+ 76 - HD2 LYS+ 77 # SUP 2.34 HD3 LYS+ 76 - HD2 LYS+ 77 # SUP 2.12 Upper HA GLU- 40 - HD3 LYS+ 80 3.94 14 0.42 0.74 +++++ + +++++ ++* # peak 727 # SUP 1.50 Upper HG LEU 45 - HB2 TYR 59 4.76 10 0.36 1.41 + + +++ + + *++ # peak 822 # SUP 0.60 HG LEU 45 - HB2 PHE 60 # SUP 0.23 HG LEU 45 - HD2 ARG+ 58 # SUP 0.23 Upper HD3 LYS+ 77 - HG2 LYS+ 80 2.75 7 0.25 0.68 + + +* ++ + # peak 871 # SUP 1.30 HD3 LYS+ 77 - HG3 LYS+ 80 # SUP 0.70 Upper HA LEU 79 - QD1 LEU 79 3.32 8 0.25 0.56 + + +++ + * + # peak 939 # SUP 6.00 Upper HG LEU 54 - HB3 LEU 66 3.19 10 0.41 1.21 + + *++ +++ + + # peak 1110 # SUP 5.19 Upper HG LEU 45 - QD2 LEU 50 3.68 9 0.36 1.06 + + + +*+++ + # peak 1260 # SUP 2.98 Upper HG LEU 45 - QD1 LEU 50 3.54 8 0.25 0.72 ++ +*+ + ++ # peak 1341 # SUP 3.91 Upper HA LEU 54 - HB3 LEU 66 3.15 9 0.29 0.80 + ++ +*+ ++ + # peak 1349 # SUP 6.56 Upper HA ARG+ 78 - HD2 ARG+ 78 3.85 7 0.23 0.87 ++ ++* + + # peak 1459 # SUP 5.66 Upper HA ARG+ 78 - HD3 ARG+ 78 3.93 7 0.25 0.77 + +*++ ++ # peak 1460 # SUP 5.97 Upper HA PHE 70 - HG3 ARG+ 71 4.48 15 0.46 1.25 + + ++ ++++* +++++ + # peak 1504 # SUP 4.71 HB3 LEU 66 - HA PHE 70 # SUP 1.24 Upper HB3 PHE 70 - HB3 LYS+ 76 4.48 14 0.37 0.65 +++ ++ +++++++ +* # peak 1507 # SUP 1.19 HB3 LYS+ 67 - HB3 PHE 70 # SUP 1.87 HB3 LEU 66 - HB3 PHE 70 # SUP 2.08 Upper HN HIS 69 - HA PHE 70 4.45 20 0.68 0.76 ++++++++++*+++++++++ # peak 1514 # SUP 4.94 Upper HA GLU- 40 - HD3 ARG+ 78 3.88 6 0.29 1.09 ++ + *+ + # peak 1540 # SUP 2.10 Upper HA PHE 60 - HB ILE 61 4.64 20 0.82 0.99 ++++++++++++++++*+++ # peak 1577 # SUP 4.14 HA TYR 59 - HB ILE 61 # SUP 3.72 Upper HG12 ILE 61 - HA ASP- 62 4.71 14 0.43 0.79 + + *++++ ++++ ++ + # peak 1583 # SUP 3.81 HA1 GLY 47 - HG12 ILE 61 # SUP 0.59 Upper HB2 PHE 41 - HN LEU 50 3.87 12 0.55 1.80 + + + ++++ +*+ ++ # peak 1616 # SUP 2.58 HB3 PHE 41 - HN LEU 50 # SUP 3.76 Upper HN GLU- 40 - HB2 PHE 41 4.31 14 0.74 1.35 ++ ++++++ ++*+ ++ # peak 1618 # SUP 2.36 HN GLU- 40 - HB3 PHE 41 # SUP 1.60 Upper HN ALA 55 - HB3 LEU 66 4.29 17 0.55 0.96 ++*+++++ ++++++++ + # peak 1638 # SUP 4.25 Upper HN GLY 49 - QD1 LEU 50 4.31 7 0.26 1.11 + +++ + + * # peak 1686 # SUP 4.58 Upper HB2 ARG+ 52 - HB2 TYR 59 4.85 10 0.47 1.24 ++++ + + ++ *+ # peak 1767 # SUP 2.16 HG LEU 50 - HB2 TYR 59 # SUP 0.91 Upper HB2 ARG+ 52 - HB3 TYR 59 4.76 12 0.43 0.98 + +++++ * + + +++ # peak 1768 # SUP 3.06 HG LEU 50 - HB3 TYR 59 # SUP 1.95 HB3 ASP- 44 - HG LEU 50 # SUP 0.44 Upper HN PHE 60 - HB3 ASN 65 3.72 20 0.82 1.03 +++++++++++++++*++++ # peak 1787 # SUP 3.17 Upper QD PHE 60 - HB3 ASN 65 3.38 11 0.25 0.52 + + + ++++*++ + # peak 1790 # SUP 4.46 Upper HN ASP- 62 - HB2 ASN 65 4.51 7 0.21 0.66 + + ++ *+ + # peak 1792 # SUP 1.07 Upper HB3 LYS+ 73 - HB3 ASP- 74 4.47 9 0.23 0.50 + + + +++++ * # peak 1833 # SUP 3.86 HB3 ASP- 74 - HB3 LYS+ 77 # SUP 1.66 HB3 ASP- 74 - HB3 LYS+ 76 # SUP 1.30 HB3 ASP- 74 - HB2 ARG+ 78 # SUP 0.13 Upper HA THR 68 - HA HIS 69 4.01 20 0.64 0.71 +*++++++++++++++++++ # peak 1891 # SUP 4.55 HA THR 68 - HB2 SER 72 # SUP 1.41 Upper QD PHE 60 - QD1 LEU 66 3.67 14 0.53 1.38 + *++++++ + +++++ # peak 1908 # SUP 4.65 Upper QD1 LEU 66 - HN HIS 69 3.96 8 0.27 0.50 +++ *+ + + + # peak 1910 # SUP 7.71 Upper HN CYS 53 - QD1 LEU 66 4.44 9 0.28 0.49 * + + ++++ ++ # peak 1912 # SUP 0.75 HD21 ASN 65 - QD1 LEU 66 # SUP 3.99 Upper HA GLU- 40 - HG2 LYS+ 77 4.27 11 0.36 0.78 + *+ + ++++ + ++ # peak 1931 # SUP 2.56 Upper QE PHE 60 - HB3 HIS 69 5.04 11 0.32 0.77 ++ + +++*++ + + # peak 1942 # SUP 1.50 Upper HD3 ARG+ 78 - HG LEU 79 3.97 16 0.48 0.91 +++ +++*++ ++++ +++ # peak 1951 # SUP 4.20 HD3 ARG+ 58 - HG LEU 79 # SUP 0.02 Upper HG3 ARG+ 52 - HB2 LEU 79 3.72 7 0.17 0.63 + + + +*+ + # peak 1957 # SUP 6.08 HG3 ARG+ 52 - HG2 ARG+ 78 # SUP 3.09 Upper HA SER 63 - HN LYS+ 67 4.60 10 0.30 0.68 ++ +* + + ++ ++ # peak 1977 # SUP 3.09 Upper HB3 ASP- 42 - QD2 LEU 45 4.20 7 0.22 0.70 ++ + +* ++ # peak 1995 # SUP 5.89 Upper HA2 GLY 48 - HN LEU 50 4.72 18 0.60 1.07 +++++++++++++ +++ *+ # peak 2085 # SUP 3.57 Upper QD2 LEU 79 - HA LYS+ 80 4.78 8 0.26 0.71 + +*+ + +++ # peak 2111 # SUP 5.14 HA ARG+ 78 - QD2 LEU 79 # SUP 5.89 QD2 LEU 79 - HA GLN 81 # SUP 1.12 Upper HE ARG+ 52 - QD2 LEU 79 4.35 8 0.23 0.71 ++++ + + * + # peak 2113 # SUP 0.22 Upper HA LEU 66 - HA HIS 69 4.52 17 0.50 0.83 ++ +++++++ ++++* +++ # peak 2178 # SUP 2.16 Upper HA LYS+ 73 - HG2 LYS+ 77 4.01 19 0.55 0.90 +*+++ ++++++++++++++ # peak 2187 # SUP 3.72 Upper HA LYS+ 67 - HB3 PHE 70 4.18 8 0.26 0.54 ++ + +++ + * # peak 2189 # SUP 5.35 Upper HD2 ARG+ 58 - QD TYR 59 3.78 12 0.44 1.13 + ++ *++++ + +++ # peak 88 # SUP 5.47 QD TYR 59 - HB2 PHE 60 # SUP 4.76 Upper HB2 LEU 45 - QD TYR 59 5.06 9 0.27 0.76 ++ + + + + ++ * # peak 94 # SUP 1.98 QD TYR 59 - HG LEU 82 # SUP 0.51 Upper QE PHE 60 - HN LEU 66 4.46 15 0.52 0.98 ++ +++++++++++ +* # peak 148 # SUP 2.83 Upper HN LEU 66 - QE PHE 70 4.37 20 0.89 1.16 ++++++++++++++++++*+ # peak 166 # SUP 0.02 HN ARG+ 58 - QE PHE 70 # SUP 0.02 Upper QD1 LEU 45 - QE TYR 59 4.35 6 0.19 0.58 +++ +* + # peak 228 # SUP 2.00 QE TYR 59 - QD1 LEU 79 # SUP 0.84 Angle PHI PHE 41 238.00 286.00 10 5.50 16.54 + ++ + + *++ ++ Angle PSI PHE 41 114.00 136.00 14 6.29 11.75 ++ + +*+++++++ + + Angle PHI ASP- 42 231.00 279.00 6 4.85 23.22 + + + + *+ Angle PSI HIS 51 112.00 150.00 10 5.88 21.68 ++ +* +++ + + + Angle PSI ARG+ 52 129.00 163.00 20 14.81 20.37 ++++++++++++*+++++++ Angle PHI ARG+ 58 210.00 254.00 14 7.10 13.04 +++++ ++++ + ++*+ Angle PSI ARG+ 58 142.00 170.00 20 19.91 25.73 +++++++*++++++++++++ Angle PHI TYR 59 206.00 254.00 10 4.02 10.13 +* ++ ++++ + + Angle PHI PHE 60 220.00 256.00 20 15.17 33.15 +++++++++++++++++*++ Angle PSI PHE 60 142.00 176.00 20 45.15 63.62 ++*+++++++++++++++++ Angle PHI LEU 66 285.00 305.00 9 4.37 8.57 +++ + * + +++ Angle PSI LEU 66 307.00 327.00 6 2.81 13.63 + + ++ *+ Angle PHI THR 68 284.00 304.00 7 4.22 13.09 + + +* ++ + Angle PSI THR 68 309.00 329.00 20 18.67 26.77 +++++++++*++++++++++ Angle PHI PHE 70 266.00 302.00 14 7.22 15.48 ++ + ++++ ++++ + *+ Angle PSI PHE 70 329.00 5.00 6 4.47 17.57 ++ ++ + * Angle PSI LYS+ 73 314.00 334.00 11 4.73 9.67 + + ++ ++ + +++ * Angle PHI ASP- 74 285.00 305.00 12 6.13 14.54 * ++ + ++ + ++ ++ + Angle PHI HIS 75 286.00 306.00 20 13.23 22.12 +*++++++++++++++++++ Angle PSI HIS 75 304.00 324.00 10 4.64 13.09 + ++*+ + + + + + Angle PHI ARG+ 78 287.00 307.00 14 9.81 17.44 + * +++++++ ++++ + Angle PSI LEU 79 310.00 330.00 20 13.79 18.24 +++++++++++*++++++++ 89 violated distance constraints. 22 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.88 +/- 0.20 A (0.56..1.23 A) Average heavy atom RMSD to mean : 1.52 +/- 0.22 A (1.16..1.89 A)