Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 25.42 97 32.3 1.09 26 23.2 0.56 12 182.5 13.63 2 25.67 88 30.2 1.24 32 24.6 0.53 14 176.3 18.09 3 28.24 95 33.7 1.15 35 25.8 0.67 14 194.8 17.22 4 28.58 86 31.8 1.45 29 25.1 0.75 13 167.3 14.82 5 29.04 90 31.4 1.37 40 26.0 0.50 19 237.3 20.93 6 29.48 97 35.3 1.26 30 27.0 0.59 16 186.1 15.34 7 30.58 108 35.3 1.40 40 28.2 0.67 15 203.5 16.78 8 32.09 97 34.5 1.87 39 27.3 0.67 12 171.0 17.83 9 32.12 88 34.7 1.25 33 24.5 0.58 19 233.2 19.96 10 32.32 95 34.9 1.74 39 27.4 0.63 11 198.7 18.09 11 32.35 89 34.0 1.95 36 25.5 0.66 18 221.1 15.70 12 33.20 95 33.8 1.99 46 29.7 0.66 18 217.8 20.02 13 33.43 92 35.4 1.98 39 29.0 0.67 17 206.7 17.82 14 34.19 97 36.1 1.20 46 32.7 0.62 19 208.3 15.76 15 35.25 98 37.6 1.13 48 30.4 0.55 24 276.7 17.26 16 35.31 103 37.9 1.90 41 30.2 0.67 18 187.5 13.03 17 36.83 97 36.9 1.91 51 31.5 0.68 17 246.0 20.89 18 37.03 99 38.8 1.11 45 31.0 0.58 25 271.4 18.07 19 37.10 98 37.8 1.19 45 30.7 0.49 24 279.5 16.56 20 37.52 103 37.5 1.69 54 31.2 0.67 21 256.5 23.14 Ave 32.29 96 35.0 1.49 40 28.0 0.62 17 216.1 17.55 +/- 3.60 5 2.3 0.33 7 2.7 0.07 4 34.6 2.48 Min 25.42 86 30.2 1.09 26 23.2 0.49 11 167.3 13.03 Max 37.52 108 38.8 1.99 54 32.7 0.75 25 279.5 23.14 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA PRO 86 - HN TYR 87 3.14 12 0.14 0.36 *+ ++ ++++++ ++ # peak 251 # SUP 3.25 Upper HN GLU- 40 - HG2 ARG+ 78 3.71 8 0.09 0.46 ++ + + + *+ + # peak 273 # SUP 3.47 HN GLU- 40 - HG2 LYS+ 77 # SUP 0.80 Upper HN ASP- 74 - HG3 LYS+ 76 4.84 13 0.14 0.31 +++ * ++++ +++++ # peak 310 # SUP 2.44 HN ASP- 74 - HD3 LYS+ 76 # SUP 1.99 Upper HN PHE 60 - QE PHE 60 4.88 18 0.37 0.64 +*+++++++++++++++ + # peak 319 # SUP 5.14 Upper HA HIS 51 - HN PHE 60 5.30 17 0.35 0.61 +++++++*++++++ ++ + # peak 328 # SUP 0.96 Upper HN LEU 54 - HG2 LYS+ 67 4.79 15 0.22 0.52 + ++++++*+++++ + + # peak 400 # SUP 1.23 HB2 ARG+ 52 - HN LEU 54 # SUP 2.23 Upper HN LEU 50 - HN HIS 51 3.93 7 0.07 0.52 + * ++ +++ # peak 429 # SUP 6.16 Upper HN HIS 51 - HN ARG+ 52 4.36 14 0.14 0.28 + ++ ++++ + *+++++ # peak 438 # SUP 4.31 Upper HN HIS 51 - HB2 PHE 60 5.32 15 0.23 0.58 +++ + +++++*++++ + # peak 441 # SUP 3.20 Upper QD2 LEU 54 - HN ALA 57 4.76 19 0.78 1.29 ++++++*++++++++++++ # peak 476 # SUP 0.99 Upper HN ASP- 42 - QD2 LEU 45 5.15 8 0.08 0.30 ++ +++ + +* # peak 504 # SUP 1.50 Upper HN GLN 81 - HG3 GLN 81 4.22 7 0.08 0.41 + * + ++ + + # peak 512 # SUP 5.37 Upper HN HIS 75 - HB3 LYS+ 76 3.67 20 0.33 0.42 +++++++++++*++++++++ # peak 519 # SUP 6.49 HN HIS 75 - HB3 LYS+ 77 # SUP 4.68 HN HIS 75 - HB2 ARG+ 78 # SUP 1.39 Upper HN HIS 75 - HG2 LYS+ 77 4.95 14 0.16 0.53 ++++++++++ +++ * # peak 530 # SUP 2.18 HN HIS 75 - HG2 ARG+ 78 # SUP 0.66 HN HIS 75 - HB2 LEU 79 # SUP 0.92 Upper HG LEU 79 - HN LYS+ 80 4.52 6 0.13 0.73 *+ + +++ # peak 550 # SUP 7.82 Upper HG3 ARG+ 78 - HN LYS+ 80 3.92 19 0.37 0.68 ++++++++++*++++++++ # peak 551 # SUP 3.62 Upper QD1 LEU 54 - HN LYS+ 67 4.56 13 0.27 1.10 +++++ + +++++ + * # peak 567 # SUP 0.75 Upper HB2 PHE 60 - HN LYS+ 67 4.92 18 0.24 0.37 ++++++++++++++++*+ # peak 569 # SUP 3.48 HB3 ASN 65 - HN LYS+ 67 # SUP 3.83 Upper HG2 LYS+ 77 - HN LEU 79 3.75 20 0.51 0.95 +++++++++++++*++++++ # peak 578 # SUP 2.63 QB ALA 57 - HN LEU 79 # SUP 0.48 Upper HN LEU 79 - HG3 LYS+ 80 3.89 15 0.36 0.74 ++ *++ +++++++ +++ # peak 588 # SUP 5.84 HN LEU 79 - HG2 LYS+ 80 # SUP 6.11 HN LEU 79 - HD2 LYS+ 80 # SUP 5.23 HG2 LYS+ 76 - HN LEU 79 # SUP 1.69 Upper HN SER 72 - HG3 LYS+ 73 4.90 17 0.27 0.58 ++++* +++++ +++++++ # peak 628 # SUP 2.93 HN SER 72 - HG3 LYS+ 76 # SUP 2.38 HN SER 72 - HD2 LYS+ 76 # SUP 1.36 HG2 LYS+ 67 - HN SER 72 # SUP 0.96 Upper HN SER 72 - HB2 HIS 75 4.81 10 0.13 0.54 ++ + + ++++ +* # peak 629 # SUP 1.72 HB3 HIS 69 - HN SER 72 # SUP 1.76 HN SER 72 - HB3 HIS 75 # SUP 1.60 HE3 LYS+ 67 - HN SER 72 # SUP 0.39 HN SER 72 - HE3 LYS+ 76 # SUP 1.78 Upper HN ARG+ 58 - HG3 ARG+ 58 3.98 10 0.13 0.47 + + +++++++ * # peak 651 # SUP 4.63 HN ARG+ 58 - HG LEU 79 # SUP 1.04 Upper HN ARG+ 52 - HG LEU 66 4.16 11 0.16 0.49 + + ++*+++ +++ # peak 737 # SUP 2.93 QD1 LEU 50 - HN ARG+ 52 # SUP 2.06 Upper HN ARG+ 52 - HN CYS 53 4.10 20 0.41 0.48 +++++++++++++++*++++ # peak 741 # SUP 4.62 Upper HN CYS 53 - HB2 LEU 79 4.23 19 0.38 0.72 + ++++++++++++++++*+ # peak 755 # SUP 4.06 HN CYS 53 - QB ALA 55 # SUP 1.48 Upper HN CYS 53 - QE PHE 60 4.40 9 0.14 0.48 ++ + + *++ ++ # peak 758 # SUP 4.86 Upper HN CYS 53 - QD PHE 60 4.56 7 0.09 0.34 ++++ + + * # peak 763 # SUP 0.75 Upper HN ARG+ 78 - HG3 ARG+ 78 3.83 13 0.23 0.52 ++ +++ ++*++ + ++ # peak 767 # SUP 7.50 Upper HN LEU 45 - HG LEU 45 4.24 17 0.29 0.57 +++*++++ +++++ +++ + # peak 785 # SUP 7.00 Upper HN LEU 45 - HD2 PRO 46 4.64 14 0.21 0.35 +++ ++ + * +++++ ++ # peak 786 # SUP 6.26 Upper HA PRO 43 - HN LEU 45 4.75 6 0.07 0.22 + + + + * + # peak 789 # SUP 2.28 Upper HG LEU 54 - HN ALA 55 4.64 6 0.16 0.74 + + ++*+ # peak 799 # SUP 6.35 Upper HN ALA 55 - HN ALA 57 4.81 13 0.15 0.40 +* ++ +++++ ++++ # peak 801 # SUP 4.26 Upper HG LEU 50 - HN TYR 59 4.48 12 0.51 1.21 + + ++ * + ++++++ # peak 817 # SUP 2.40 HN TYR 59 - HB3 LEU 79 # SUP 1.45 Upper HN GLY 49 - HB3 LEU 50 4.74 9 0.11 0.35 ++ +++ +++ * # peak 865 # SUP 5.68 Upper HA PRO 46 - HN GLY 49 5.15 16 0.21 0.43 ++++++++++++ + +*+ # peak 871 # SUP 2.06 Upper HA VAL 84 - HN GLU- 85 3.33 7 0.10 0.31 + * +++++ # peak 899 # SUP 3.00 Upper HA GLU- 40 - HN PHE 41 3.22 12 0.15 0.42 ++ ++++++ + * + + # peak 931 # SUP 3.03 Upper HN PHE 41 - HG3 ARG+ 78 4.36 13 0.25 0.58 +++ + ++ +*++ +++ # peak 934 # SUP 3.30 Upper HN PHE 41 - HB2 ARG+ 78 4.48 6 0.10 0.62 + + + + + * # peak 937 # SUP 2.16 Upper HN HIS 69 - HZ PHE 70 4.96 20 0.28 0.65 +++++++++++++++++++* # peak 1234 # SUP 4.12 Upper HN GLU- 40 - HN LEU 79 4.97 7 0.09 0.41 ++ ++ *+ + # peak 1292 # SUP 1.73 Upper HN PHE 41 - HB2 ASP- 42 5.38 15 0.21 0.52 ++++++++* ++++ ++ # peak 1511 # SUP 0.02 HN PHE 41 - HG3 GLN 81 # SUP 0.02 Upper HN ASN 65 - HB3 LEU 66 5.48 16 0.14 0.24 +++++++++++++ *+ + # peak 1512 # SUP 5.42 HN ASN 65 - HB3 LYS+ 67 # SUP 0.77 Upper QD2 LEU 54 - HN LEU 66 4.50 20 0.77 1.69 +++++++++++++++++++* # peak 1518 # SUP 2.28 Upper HA LYS+ 80 - HA VAL 84 3.56 14 0.26 0.87 + +++*+ +++ ++ + ++ # peak 108 # SUP 1.31 HA GLN 81 - HA VAL 84 # SUP 0.92 Upper HA LYS+ 73 - HD3 LYS+ 73 4.04 6 0.06 0.22 + + + + +* # peak 188 # SUP 3.89 HA LYS+ 73 - HD3 LYS+ 77 # SUP 1.82 Upper HA GLN 81 - HB3 GLU- 90 2.91 19 0.33 0.71 +++++++++ ++++*+++++ # peak 238 # SUP 0.02 HA LEU 54 - HG3 ARG+ 78 # SUP 0.02 Upper HB3 GLN 81 - HA GLN 89 3.95 14 0.17 0.42 ++++ +++*+ ++ ++ + # peak 264 # SUP 0.75 Upper HA GLU- 40 - HG3 ARG+ 78 3.30 10 0.15 0.79 + + + +++ +* + + # peak 277 # SUP 4.12 Upper HA GLU- 40 - HG2 LYS+ 80 3.90 6 0.07 0.58 + ++* ++ # peak 279 # SUP 2.01 HA GLU- 40 - HD2 LYS+ 80 # SUP 2.27 HA GLU- 40 - HG3 LYS+ 80 # SUP 1.40 Upper HA LEU 50 - QD2 LEU 50 3.38 19 0.45 0.67 ++++++ +*+++++++++++ # peak 319 # SUP 4.97 Upper QD1 LEU 54 - HB3 LEU 66 3.36 6 0.10 0.95 + * + +++ # peak 522 # SUP 3.15 Upper HG2 GLN 81 - HA GLN 89 3.83 7 0.12 0.53 ++ * ++ + + # peak 595 # SUP 3.86 Upper HB3 SER 72 - HB3 LYS+ 73 3.19 20 0.78 0.84 +++*++++++++++++++++ # peak 638 # SUP 0.02 HA SER 72 - HB3 LYS+ 73 # SUP 0.02 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.02 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.02 Upper HG2 GLN 81 - HB3 GLN 89 3.52 7 0.11 0.42 + * + + ++ + # peak 723 # SUP 2.25 Upper HA GLU- 40 - HD3 LYS+ 80 4.15 18 0.27 0.70 +++ +++++++++*+ ++++ # peak 727 # SUP 1.94 Upper QD2 LEU 54 - HG2 LYS+ 67 2.96 15 0.37 1.24 + ++++++* ++++ ++ + # peak 907 # SUP 3.31 HB2 ARG+ 52 - QD2 LEU 54 # SUP 3.63 Upper HB2 ARG+ 52 - HB2 LEU 79 3.26 16 0.75 1.74 +++++++++*++++ ++ # peak 1201 # SUP 7.00 Upper HA ARG+ 52 - HB2 LEU 79 4.90 17 0.41 0.94 ++++++++++++++ *++ # peak 1210 # SUP 4.26 Upper HG LEU 45 - QD2 LEU 50 3.88 16 0.23 0.53 +++ + +++++*++ ++++ # peak 1260 # SUP 2.25 Upper HA LEU 50 - QD1 LEU 50 3.83 6 0.06 0.30 + + * ++ + # peak 1266 # SUP 5.70 Upper HG LEU 45 - HG LEU 50 3.32 16 0.22 0.35 +*++++++ +++++ ++ + # peak 1272 # SUP 3.41 Upper HG LEU 45 - QD1 LEU 50 3.73 17 0.25 0.52 + +++++ ++++++++*++ # peak 1341 # SUP 2.25 Upper HA SER 72 - HB3 SER 72 2.46 20 0.19 0.27 ++++++++++++++++*+++ # peak 1431 # SUP 2.40 HA ARG+ 71 - HA SER 72 # SUP 3.01 Upper HA ARG+ 78 - HD2 ARG+ 78 4.06 9 0.15 0.80 ++* ++ +++ + # peak 1459 # SUP 5.19 HA LEU 54 - HD2 ARG+ 78 # SUP 3.39 Upper HA ARG+ 78 - HD3 ARG+ 78 4.15 6 0.07 0.26 + + + ++ * # peak 1460 # SUP 5.62 HA LEU 54 - HD3 ARG+ 78 # SUP 3.31 Upper HA PHE 70 - HG3 ARG+ 71 4.73 12 0.18 0.54 ++ +*++++++ + + # peak 1504 # SUP 4.45 HB3 LEU 66 - HA PHE 70 # SUP 1.44 Upper HB3 HIS 69 - HA PHE 70 4.54 19 0.28 0.58 ++++++++ +++++++++*+ # peak 1505 # SUP 4.94 Upper HB3 LYS+ 67 - HB3 PHE 70 4.72 6 0.22 1.13 + + * +++ # peak 1507 # SUP 2.43 HB3 LEU 66 - HB3 PHE 70 # SUP 2.69 Upper HN HIS 69 - HA PHE 70 4.69 18 0.19 0.37 ++ +++++++++++*+ +++ # peak 1514 # SUP 5.27 Upper HA TYR 87 - HB3 GLU- 90 4.22 8 0.12 0.66 + + + + *+++ # peak 1534 # SUP 2.54 Upper HA GLU- 40 - HD3 ARG+ 78 4.09 8 0.12 0.66 + + ++ + +*+ # peak 1540 # SUP 1.60 Upper HA PHE 60 - HB ILE 61 4.89 20 0.92 1.06 ++++++++++++++++*+++ # peak 1577 # SUP 6.22 Upper HG12 ILE 61 - HA ASN 65 5.05 18 0.38 0.59 + + +++*++++++++++++ # peak 1584 # SUP 1.72 Upper HA LEU 54 - HG LEU 54 4.00 7 0.05 0.13 + ++ +* ++ # peak 1609 # SUP 6.21 HG LEU 54 - HA ALA 55 # SUP 4.12 Upper HN GLU- 40 - HB2 PHE 41 4.55 8 0.07 0.23 ++ + ++ * ++ # peak 1618 # SUP 1.59 HN GLU- 40 - HB3 PHE 41 # SUP 2.14 Upper HN ALA 55 - HB3 LEU 66 4.53 11 0.26 1.19 + ++ ++ +++++* # peak 1638 # SUP 1.91 Upper HB2 ASP- 42 - HG LEU 45 4.81 8 0.08 0.22 + ++++ +* + # peak 1701 # SUP 3.69 HG2 ARG+ 52 - HB2 PHE 60 # SUP 3.08 Upper HA PHE 41 - HB3 ASP- 42 5.50 10 0.08 0.18 + + + ++*+++ + # peak 1711 # SUP 4.01 Upper QD2 LEU 54 - HD2 ARG+ 78 4.84 10 0.17 0.66 + + +*+ ++++ + # peak 1733 # SUP 3.00 HD2 ARG+ 78 - HG LEU 82 # SUP 0.86 Upper HB3 PRO 46 - HB2 TYR 59 5.50 9 0.11 0.42 + * ++ +++ + + # peak 1771 # SUP 3.28 Upper HA PHE 60 - HB3 ASN 65 3.71 20 0.57 1.10 +++++++++++++++++++* # peak 1781 # SUP 1.61 HA TYR 59 - HB3 ASN 65 # SUP 1.33 Upper HB2 TYR 87 - HB3 GLU- 90 4.52 7 0.08 0.47 + + + +* ++ # peak 1813 # SUP 3.52 HB3 TYR 87 - HB3 GLU- 90 # SUP 4.19 Upper HB3 ASP- 74 - HB3 LYS+ 77 4.71 19 0.21 0.37 +++++++++++++++++*+ # peak 1833 # SUP 1.68 HB3 LYS+ 73 - HB3 ASP- 74 # SUP 3.86 HB3 ASP- 74 - HB3 LYS+ 76 # SUP 2.53 Upper HB3 LYS+ 73 - HB2 ASP- 74 4.82 11 0.11 0.34 + + * ++ + ++++ + # peak 1834 # SUP 3.57 HB2 ASP- 74 - HB3 LYS+ 77 # SUP 1.66 HB2 ASP- 74 - HB3 LYS+ 76 # SUP 2.38 Upper HB2 ARG+ 52 - QD TYR 59 4.95 6 0.09 0.47 +++ + * + # peak 1873 # SUP 3.28 HB2 ARG+ 52 - QD PHE 60 # SUP 2.33 Upper HB2 HIS 51 - HB2 LEU 66 5.49 11 0.24 0.85 + + ++ ++++ + *+ # peak 1874 # SUP 1.82 Upper HA THR 68 - HD3 ARG+ 71 4.34 10 0.13 0.37 + + + ++ + + +*+ # peak 1888 # SUP 2.46 Upper HA THR 68 - HA HIS 69 4.23 20 0.35 0.42 ++++++++++++++*+++++ # peak 1891 # SUP 4.39 HA THR 68 - HB2 SER 72 # SUP 1.13 Upper HG LEU 66 - HN LYS+ 67 4.51 16 0.28 0.57 ++++++++ ++*+++++ # peak 1903 # SUP 8.71 Upper HN ARG+ 52 - HG LEU 66 4.17 13 0.37 0.87 ++ ++++ ++++ *+ + # peak 1904 # SUP 2.93 HD21 ASN 65 - HG LEU 66 # SUP 4.44 Upper QD1 LEU 66 - HN HIS 69 4.17 13 0.29 0.77 ++ +*+ +++ +++++ # peak 1910 # SUP 6.78 Upper HN TYR 59 - HG LEU 79 4.71 8 0.11 0.45 * ++ ++ + ++ # peak 1920 # SUP 2.69 HN LYS+ 77 - HG LEU 79 # SUP 0.82 Upper HB3 HIS 69 - HZ PHE 70 4.60 17 0.47 0.81 ++++++++++*+++ ++ + # peak 1941 # SUP 4.21 Upper HG3 ARG+ 52 - HB2 LEU 79 3.92 16 1.13 1.99 +++++++++++*++ ++ # peak 1957 # SUP 5.75 Upper HG2 ARG+ 52 - HB2 LEU 79 3.75 7 0.19 0.74 + +++ *+ + # peak 1959 # SUP 5.60 Upper HA SER 63 - HB3 LEU 66 3.94 19 0.42 0.65 ++++++*++++++++++++ # peak 1965 # SUP 4.75 HA SER 63 - HB3 LYS+ 67 # SUP 2.24 Upper HN ALA 55 - HB3 CYS 56 5.20 20 0.36 0.68 ++++++++++++++++*+++ # peak 2010 # SUP 4.21 Upper HB2 CYS 56 - HB3 ARG+ 58 4.49 7 0.08 0.34 + + *++ + + # peak 2019 # SUP 3.84 HB2 CYS 56 - HG3 ARG+ 58 # SUP 3.98 Upper HB2 HIS 51 - HB2 LEU 66 4.89 6 0.09 0.44 ++ ++ * + # peak 2029 # SUP 1.82 HB2 HIS 51 - QD1 LEU 54 # SUP 0.49 Upper HB3 HIS 51 - HB2 LEU 66 5.40 7 0.10 0.39 ++ +++ + * # peak 2032 # SUP 1.83 HB3 HIS 51 - QD1 LEU 54 # SUP 0.49 Upper HB2 LEU 45 - HD3 PRO 46 4.29 9 0.10 0.41 + + + ++ + + + * # peak 2061 # SUP 7.08 Upper HA1 GLY 47 - HA ILE 61 4.19 20 0.43 0.76 *+++++++++++++++++++ # peak 2077 # SUP 0.98 HA1 GLY 47 - HA1 GLY 49 # SUP 1.51 Upper HA2 GLY 49 - HB3 LEU 50 4.65 14 0.23 0.78 +++ ++*++ + +++ ++ # peak 2097 # SUP 3.15 HB3 LEU 45 - HA2 GLY 49 # SUP 3.19 Upper HD2 ARG+ 52 - QD2 LEU 54 4.26 8 0.14 1.02 + * +++++ + # peak 2132 # SUP 2.08 HD3 ARG+ 52 - QD2 LEU 54 # SUP 2.43 HD2 ARG+ 52 - HG LEU 82 # SUP 0.47 Upper HD3 ARG+ 52 - HB2 LEU 79 4.08 9 0.13 0.43 + + + + +*+ + + # peak 2133 # SUP 5.49 Upper QD1 ILE 61 - HA ASP- 62 4.62 10 0.14 0.44 + + ++* + + +++ # peak 2160 # SUP 5.14 Upper HA LEU 66 - HA HIS 69 4.77 16 0.18 0.47 + ++*+++ +++++ +++ + # peak 2178 # SUP 2.25 Upper HA LYS+ 73 - HN LYS+ 77 4.00 14 0.18 0.70 + +++++++ +++++* # peak 2183 # SUP 6.04 Upper HN TYR 59 - QD1 LEU 79 5.05 7 0.24 0.95 + + + + ++* # peak 2202 # SUP 1.48 Upper HN GLN 81 - HG2 GLN 81 4.32 10 0.13 0.34 +* + +++++++ # peak 2213 # SUP 5.30 Upper QB ALA 55 - HE1 HIS 69 4.02 12 0.26 0.61 ++ +++ ++++ + +* # peak 44 # SUP 0.75 HE1 HIS 69 - HB2 LEU 79 # SUP 1.50 Upper HD3 ARG+ 71 - HE1 HIS 75 4.90 11 0.19 1.06 ++ + ++ +++*++ # peak 51 # SUP 0.99 Upper HB3 ASP- 74 - HE1 HIS 75 4.34 9 0.12 0.33 + + + + +++ *+ # peak 52 # SUP 1.66 Upper HA2 GLY 49 - QD TYR 59 4.15 8 0.08 0.33 +* + + ++ ++ # peak 86 # SUP 2.67 Upper QD TYR 59 - HB2 LEU 79 4.49 9 0.24 1.11 + + +++ +*++ # peak 91 # SUP 0.75 QD TYR 59 - HG2 ARG+ 78 # SUP 0.73 Upper QD PHE 60 - HN ASN 65 4.73 7 0.10 0.45 + ++ + * ++ # peak 116 # SUP 4.82 Upper QD PHE 70 - QD2 LEU 79 4.89 14 0.28 1.09 +++++ ++++*+ + + + # peak 140 # SUP 0.75 Upper QD1 LEU 66 - QD PHE 70 4.49 8 0.11 0.49 + ++ +*+ ++ # peak 141 # SUP 3.76 Upper QE PHE 60 - HG LEU 66 4.55 10 0.16 0.63 + +++ + + *+ ++ # peak 157 # SUP 2.96 QE PHE 60 - QD1 ILE 61 # SUP 4.79 QD1 LEU 50 - QE PHE 60 # SUP 1.15 Upper HN LEU 66 - QE PHE 70 4.29 17 0.40 0.85 ++++*+++++++++ ++ + # peak 166 # SUP 3.73 Upper HE1 HIS 69 - QE PHE 70 4.71 13 0.23 0.61 + +++++ ++ +++ +* # peak 169 # SUP 2.27 Upper QE PHE 60 - HZ PHE 70 5.46 16 0.38 1.21 ++++++++*+++++ ++ # peak 174 # SUP 2.00 Upper HB3 HIS 69 - HZ PHE 70 4.52 6 0.07 0.36 +* ++ ++ # peak 179 # SUP 4.21 HB2 CYS 53 - HZ PHE 70 # SUP 0.71 HB2 PHE 60 - HZ PHE 70 # SUP 0.75 Angle PHI PHE 41 238.00 286.00 10 6.19 12.39 +++ +*+ ++ + + Angle PHI HIS 51 235.00 277.00 8 3.44 12.53 + ++ ++ ++ * Angle PSI HIS 51 112.00 150.00 7 5.04 15.67 + + *++ ++ Angle PHI CYS 53 265.00 307.00 14 9.67 20.02 + ++ +++ ++*++ ++ + Angle PSI CYS 53 118.00 150.00 9 4.67 11.22 + ++ + + + * ++ Angle PHI ALA 55 283.00 303.00 15 8.04 20.93 ++ *++ ++++ ++++++ Angle PSI ALA 55 318.00 342.00 6 3.28 9.01 + + + + *+ Angle PHI ARG+ 58 210.00 254.00 12 5.82 12.92 ++ ++ *+++++++ Angle PHI TYR 59 206.00 254.00 9 6.21 15.44 + + + + ++ *++ Angle PHI LYS+ 67 285.00 305.00 10 4.47 7.48 ++ ++ * ++ +++ Angle PHI THR 68 284.00 304.00 7 3.36 8.20 + ++* +++ Angle PSI THR 68 309.00 329.00 20 14.31 19.44 ++++++++++++++++*+++ Angle PHI HIS 69 285.00 305.00 14 8.71 14.81 ++* + +++++ ++ ++ + Angle PSI PHE 70 329.00 5.00 16 9.50 18.81 +++ +++++++++++ +* Angle PHI LYS+ 73 291.00 311.00 10 5.90 20.89 + + +++++*++ Angle PSI LYS+ 73 314.00 334.00 10 5.44 11.36 ++++ + + ++*+ Angle PHI ASP- 74 285.00 305.00 15 6.57 11.99 +++++ + + ++*+++++ Angle PSI LYS+ 76 310.00 330.00 18 8.90 13.03 ++ +++++++++ ++*++++ Angle PHI LYS+ 77 285.00 305.00 6 3.27 9.36 + + + +*+ Angle PSI LYS+ 77 308.00 328.00 9 4.82 16.78 + * +++++ ++ Angle PHI ARG+ 78 287.00 307.00 8 4.85 13.87 + ++ + +* + + Angle PSI ARG+ 78 312.00 332.00 14 8.28 19.96 ++ +++++*+++ ++ + Angle PSI LEU 79 310.00 330.00 18 13.06 19.80 ++++++ +*+++++ +++++ Angle PHI LYS+ 80 286.00 306.00 18 8.89 14.71 +++++++++*++ ++++++ 126 violated distance constraints. 24 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.59 +/- 1.08 A (0.81..3.98 A) Average heavy atom RMSD to mean : 2.00 +/- 1.04 A (1.26..4.16 A)