Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 98.69 157 69.4 2.32 38 31.5 0.54 50 884.0144.02 2 98.90 144 63.5 2.34 26 30.5 0.61 57 1013.8141.33 3 100.03 151 63.9 2.90 43 35.3 0.45 53 970.5142.09 4 101.34 157 68.2 2.52 38 34.7 0.67 48 920.3141.74 5 101.02 158 66.6 3.12 31 32.7 0.78 42 842.6143.08 6 102.87 155 65.9 2.79 39 31.7 0.62 56 978.7142.22 7 102.99 155 66.1 2.95 48 36.6 0.58 40 857.9142.46 8 103.58 156 66.8 2.20 39 35.7 0.64 50 969.3142.12 9 103.94 173 75.4 2.78 32 32.8 0.45 46 888.4143.94 10 104.23 162 70.5 2.31 39 35.7 0.53 57 1014.0142.81 11 104.36 157 70.6 2.53 42 38.3 0.74 44 863.1142.55 12 104.71 165 70.5 2.72 36 36.4 0.64 51 924.0143.33 13 104.98 165 71.8 2.80 43 37.5 0.74 50 942.1144.35 14 105.28 136 66.6 2.93 24 32.1 0.50 50 940.0141.19 15 106.04 149 67.4 2.64 41 35.0 0.53 55 998.4146.73 16 106.35 160 69.9 2.58 52 38.7 0.63 49 925.6142.41 17 106.61 165 67.9 2.71 37 33.9 0.62 59 1063.2147.16 18 106.98 153 69.7 2.46 50 38.4 0.51 45 889.8141.27 19 108.30 171 74.9 2.50 44 39.1 0.75 46 866.3146.75 20 108.47 172 74.3 2.36 39 36.9 0.59 59 947.3145.35 Ave 103.98 158 69.0 2.62 39 35.2 0.61 50 935.0143.35 +/- 2.79 9 3.3 0.24 7 2.6 0.09 5 58.8 1.82 Min 98.69 136 63.5 2.20 24 30.5 0.45 40 842.6141.19 Max 108.47 173 75.4 3.12 52 39.1 0.78 59 1063.2147.16 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 HN VAL 7 - HN TYR 86 4.99 10 0.09 0.31 ++ + + ++ +*+ + # peak 707 # SUP 3.46 Upper QG GLU- 6 - HN GLN 8 4.38 9 0.14 0.80 + + * ++++++ # peak 715 # SUP 4.10 Upper HN PHE 9 - HN PHE 84 5.09 10 0.11 0.32 + + + + ++*+++ # peak 736 # SUP 3.56 Upper HN PHE 13 - QG2 ILE 14 2.49 20 1.29 2.09 +++++++++++++*++++++ # peak 800 # SUP 5.12 HN PHE 13 - QD2 LEU 82 # SUP 1.50 Upper HN GLU- 16 - HN SER 19 5.50 6 0.13 0.98 ++ *+ + + # peak 836 # SUP 2.52 Upper HN GLU- 16 - HB2 LYS+ 17 4.43 14 0.24 0.81 +++++ ++ * ++++ + + # peak 851 # SUP 6.87 Upper QE LYS+ 17 - HN SER 18 5.31 7 0.12 0.39 +++ * + + + # peak 881 # SUP 7.73 Upper HN SER 19 - HA GLU- 23 5.08 8 0.12 0.71 ++ + * ++ + + # peak 897 # SUP 2.80 HB3 SER 15 - HN SER 19 # SUP 2.31 Upper HN LYS+ 20 - HA LEU 22 5.12 19 0.42 0.74 ++*++++++++++++++++ # peak 909 # SUP 1.87 HA LYS+ 17 - HN LYS+ 20 # SUP 0.33 Upper HN LYS+ 20 - HB3 GLU- 23 4.48 18 0.43 0.97 +++++ ++ +++++*+++++ # peak 912 # SUP 2.77 Upper HN LYS+ 20 - HB2 GLU- 23 4.38 18 0.29 0.83 +++++++++++++ *+ +++ # peak 913 # SUP 2.75 Upper HN SER 21 - HA THR 64 5.04 13 0.22 0.56 +*+++ +++++++ + # peak 921 # SUP 3.38 Upper HN SER 21 - HB3 GLU- 77 4.77 20 0.30 0.92 ++++++++++++++++++*+ # peak 926 # SUP 1.31 Upper QD LYS+ 11 - HN LEU 22 2.56 20 1.70 2.07 ++++++++++++++++++*+ # peak 944 # SUP 3.85 Upper HN LEU 22 - QG2 THR 64 5.07 17 0.32 0.59 + +++ +++ ++++++++*+ # peak 947 # SUP 4.17 Upper HN ILE 24 - QG2 VAL 61 4.76 13 0.18 0.54 ++++ ++++ ++ *++ # peak 976 # SUP 4.33 HG LEU 22 - HN ILE 24 # SUP 2.34 Upper HD3 PRO 25 - HN LEU 26 4.74 11 0.17 0.48 +++ *++++ ++ + # peak 983 # SUP 4.56 HB3 LYS+ 17 - HN LEU 26 # SUP 0.52 HB ILE 24 - HN LEU 26 # SUP 0.76 Upper HG2 PRO 33 - HN ALA 34 3.99 16 0.23 0.38 + +++++++++++ + + *+ # peak 1059 # SUP 2.62 HN ALA 34 - HB ILE 38 # SUP 0.24 Upper HN PHE 36 - HA PRO 37 4.21 20 0.38 0.40 +++++++++++++++++*++ # peak 1063 # SUP 3.03 Upper HB ILE 38 - HN THR 39 4.44 9 0.08 0.19 + + ++ ++ ++* # peak 1086 # SUP 6.75 HG2 PRO 33 - HN THR 39 # SUP 3.79 Upper HG12 ILE 38 - HN VAL 40 5.27 18 0.38 0.71 *++++++++++++ + ++++ # peak 1101 # SUP 1.61 Upper QG1 VAL 40 - HN LEU 42 5.16 9 0.17 1.04 *+ + ++ + + ++ # peak 1115 # SUP 2.56 Upper HN LEU 43 - QG2 VAL 52 4.90 8 0.10 0.55 + + ++ + *+ + # peak 1129 # SUP 1.30 HN LEU 43 - HB3 ARG+ 48 # SUP 1.42 Upper HN ARG+ 53 - QB MET 54 2.54 20 2.62 3.12 ++++*+++++++++++++++ # peak 1195 # SUP 3.13 Upper QG2 VAL 52 - HN MET 54 5.26 18 0.48 0.81 ++ +++ +++++++++++*+ # peak 1203 # SUP 1.64 HN MET 54 - HG3 LYS+ 56 # SUP 1.97 Upper HN ARG+ 57 - HA LYS+ 60 4.65 10 0.10 0.25 ++ +++ + + +*+ # peak 1242 # SUP 1.68 Upper HB ILE 24 - HN LEU 63 5.21 7 0.08 0.29 + *+ ++ + + # peak 1305 # SUP 3.63 Upper HG2 MET 54 - HN LEU 63 5.17 8 0.09 0.34 + + + ++ +* + # peak 1306 # SUP 1.90 Upper HN THR 64 - HB VAL 65 5.01 12 0.22 0.69 +++ * + + + ++ +++ # peak 1315 # SUP 1.62 Upper HB2 LEU 63 - HE1 TRP 67 5.50 7 0.09 0.38 +* + + + + + # peak 1348 # SUP 0.40 HE1 TRP 67 - HG3 LYS+ 72 # SUP 1.70 HB3 GLU- 23 - HE1 TRP 67 # SUP 0.78 Upper HG3 GLU- 68 - HN PHE 70 4.31 20 0.29 0.49 ++++++++++++*+++++++ # peak 1426 # SUP 5.10 Upper HN LEU 76 - HG LEU 82 5.50 15 0.34 0.80 +++ ++ +++ * ++++++ # peak 1482 # SUP 0.02 HB3 LYS+ 20 - HN LEU 76 # SUP 0.02 Upper QG2 ILE 14 - HN ASP- 78 2.58 20 1.32 1.78 +++++++++++++++++++* # peak 1520 # SUP 3.62 Upper HA PRO 12 - HN LEU 82 5.50 7 0.10 0.41 + +++ + * + # peak 1546 # SUP 0.30 HA PHE 13 - HN LEU 82 # SUP 1.14 Upper HN LYS+ 11 - HN LEU 82 5.30 10 0.17 0.50 ++ +++ * + + ++ # peak 1548 # SUP 3.98 Upper HN ASP- 89 - HN THR 91 4.83 16 0.20 0.46 +++++ + *++ +++++++ # peak 1620 # SUP 4.43 Upper HB3 ASP- 89 - HN THR 91 5.01 15 0.20 0.38 +++++ + +* +++++++ # peak 1646 # SUP 3.62 Upper HB3 PHE 92 - HN VAL 94 4.77 9 0.15 0.51 + +++* + +++ # peak 1665 # SUP 3.08 Upper QG2 ILE 85 - HN VAL 94 5.50 7 0.12 0.95 + *+ + + + + # peak 1673 # SUP 1.36 QD2 LEU 82 - HN VAL 94 # SUP 1.22 Upper HG12 ILE 85 - HN ILE 95 4.91 11 0.18 0.68 + + ++++ *+ + ++ # peak 1680 # SUP 0.75 Upper HG13 ILE 85 - HN ILE 95 5.34 6 0.07 0.34 ++* ++ + # peak 1681 # SUP 0.75 Upper QG2 VAL 94 - HN ILE 96 5.30 6 0.07 0.41 + + + + + * # peak 1697 # SUP 2.91 Upper HA ILE 14 - QD1 ILE 14 3.67 13 0.17 0.46 +++*++ +++ ++++ # peak 178 # SUP 6.58 Upper HA LYS+ 17 - QD LYS+ 17 3.86 9 0.11 0.39 + + ++ + ++ *+ # peak 209 # SUP 6.25 Upper HB2 LEU 22 - QD2 LEU 22 2.40 8 0.10 0.30 +++ + * + ++ # peak 657 # SUP 5.61 QD2 LEU 22 - QD1 LEU 42 # SUP 2.00 Upper QB ALA 34 - HB3 PRO 37 3.96 20 0.64 0.72 +*++++++++++++++++++ # peak 1480 # SUP 3.65 Upper QG2 VAL 7 - HG2 ARG+ 88 4.39 10 0.14 0.51 ++ + ++ + *+ ++ # peak 1514 # SUP 1.74 Upper HB2 GLN 8 - QG2 ILE 85 4.57 15 0.21 0.52 +++ +++ +++ +*++++ # peak 1517 # SUP 5.62 Upper HA MET 10 - HA GLN 83 4.03 14 0.66 1.22 ++++++ * +++++++ # peak 1566 # SUP 2.71 Upper HB2 LYS+ 11 - HB3 LEU 82 4.53 8 0.20 1.09 ++ ++ + +* + # peak 1595 # SUP 0.75 Upper QG PRO 12 - HN PHE 13 4.73 20 0.25 0.29 ++++*+++++++++++++++ # peak 1611 # SUP 5.94 Upper HN MET 10 - HA LYS+ 11 4.34 19 0.26 0.46 +++++*+++ ++++++++++ # peak 1614 # SUP 3.63 HA LYS+ 11 - HN PHE 13 # SUP 4.17 Upper HB2 LYS+ 11 - HA PHE 13 4.92 15 0.38 1.03 + + *+++++++++++ + # peak 1616 # SUP 0.62 Upper HA PHE 13 - QD1 ILE 14 4.79 15 0.28 1.02 +*++++++ + + +++++ # peak 1619 # SUP 5.67 Upper QG2 ILE 14 - HA GLU- 16 4.27 8 0.43 1.74 + ++*+++ + # peak 1637 # SUP 3.16 Upper QG2 ILE 14 - HA LYS+ 17 4.22 14 0.35 0.71 +++ *+ +++++ ++++ # peak 1638 # SUP 4.20 Upper HN PHE 13 - QD1 ILE 14 4.91 7 0.20 0.96 + +++* ++ # peak 1655 # SUP 5.67 Upper QD1 ILE 14 - HN SER 15 4.39 12 0.20 0.42 + ++ + *+++++++ # peak 1657 # SUP 6.63 Upper HA GLU- 68 - HB VAL 71 3.83 6 0.07 0.28 ++ ++ *+ # peak 1658 # SUP 3.24 HA GLU- 68 - QB PHE 70 # SUP 2.57 Upper HA GLU- 16 - QD1 LEU 26 4.68 7 0.17 0.97 + +++ + + * # peak 1665 # SUP 2.30 HA GLU- 16 - QD2 LEU 26 # SUP 3.60 Upper HB2 GLU- 16 - QD2 LEU 26 3.95 18 0.49 0.89 ++++++++ *+++++++++ # peak 1668 # SUP 2.16 HB2 GLU- 16 - QD1 LEU 26 # SUP 3.65 Upper HB3 GLU- 16 - QD1 LEU 26 3.90 16 0.35 0.80 ++++ ++* +++++++ ++ # peak 1669 # SUP 3.58 HB3 GLU- 16 - QD2 LEU 26 # SUP 2.16 Upper HB3 SER 15 - HN LYS+ 17 4.26 20 0.62 1.02 +++++++++++++++++++* # peak 1684 # SUP 5.96 Upper HB2 SER 15 - HN ASP- 78 4.54 10 0.21 0.75 + ++++*+ + + + # peak 1691 # SUP 1.89 Upper HN LYS+ 17 - HB2 SER 18 4.30 17 0.23 0.48 ++++++ +++++*+++++ # peak 1709 # SUP 6.78 Upper HB2 LYS+ 20 - HG3 LYS+ 72 3.96 6 0.09 0.61 + ++ +* + # peak 1710 # SUP 0.62 Upper HB3 SER 21 - QB PHE 62 4.73 6 0.08 0.48 + ++ * ++ # peak 1720 # SUP 1.86 HB3 SER 21 - HG2 GLU- 68 # SUP 0.79 Upper HG LEU 22 - HN GLU- 23 4.84 6 0.14 0.97 * + + + ++ # peak 1739 # SUP 6.62 Upper QD1 LEU 22 - QD1 LEU 82 3.73 7 0.11 0.68 + + ++ + +* # peak 1742 # SUP 2.10 QD1 LEU 22 - HB3 LEU 63 # SUP 2.08 Upper QD1 LEU 22 - HA ILE 24 5.50 13 0.25 0.70 ++ ++ +++ ++ + +*+ # peak 1745 # SUP 1.17 Upper QD2 LEU 22 - HG LEU 42 3.52 15 0.26 1.00 + +++ +++ +++++ + *+ # peak 1750 # SUP 1.67 HD2 LYS+ 55 - QD2 LEU 63 # SUP 3.98 QD2 LEU 22 - HG LEU 82 # SUP 0.75 Upper QE LYS+ 11 - QD2 LEU 22 3.66 7 0.16 0.78 * +++ + + + # peak 1753 # SUP 5.91 Upper QD1 LEU 22 - HA LEU 42 4.88 14 0.28 0.98 + ++ ++++++++ + +* # peak 1760 # SUP 3.67 Upper QD1 LEU 22 - HN GLU- 23 4.90 14 0.16 0.48 + +++++* ++ ++ +++ # peak 1766 # SUP 6.83 Upper QD2 LEU 63 - HA THR 64 4.24 17 0.37 0.87 ++ +++++++ +++++*++ # peak 1767 # SUP 3.98 HA LYS+ 55 - QD2 LEU 63 # SUP 2.71 QD2 LEU 22 - HA THR 64 # SUP 1.46 Upper QD2 LEU 22 - HN GLU- 23 3.93 9 0.18 0.71 + ++++++ + * # peak 1789 # SUP 7.14 Upper HN ILE 14 - HG3 GLU- 23 5.14 16 0.43 0.92 ++++++++ +++ ++*++ # peak 1792 # SUP 0.75 Upper QD1 ILE 24 - HG LEU 63 3.54 6 0.08 0.33 + ++ + + * # peak 1820 # SUP 1.38 QD1 ILE 24 - HB3 LEU 63 # SUP 2.03 Upper HN ILE 24 - HG12 ILE 24 4.32 7 0.09 0.25 +++ + ++ * # peak 1828 # SUP 5.65 Upper QD1 ILE 24 - HN LEU 63 4.42 10 0.11 0.33 +++ + +*+ + ++ # peak 1835 # SUP 4.58 Upper HB2 SER 18 - HA SER 19 3.89 20 1.00 1.24 ++++++*+++++++++++++ # peak 1841 # SUP 3.78 Upper HN LYS+ 17 - HA SER 19 4.92 12 0.19 1.16 + +++++*+ ++ ++ # peak 1842 # SUP 3.49 HN LYS+ 17 - HA PRO 25 # SUP 0.48 Upper QD1 LEU 26 - HB2 GLU- 59 3.81 11 0.12 0.64 + *+++ + ++ ++ + # peak 1871 # SUP 3.16 Upper QD1 LEU 26 - HN GLY 27 4.73 8 0.17 0.52 ++ ++ + * + + # peak 1886 # SUP 6.32 Upper HB2 TYR 81 - HG LEU 82 2.65 20 1.87 2.15 +++++++++++++++*++++ # peak 1903 # SUP 3.98 Upper HN PHE 36 - HB2 PRO 37 4.32 20 1.10 1.16 +++++++++++++++++*++ # peak 1953 # SUP 3.15 Upper HB2 PRO 33 - HN ILE 38 4.38 20 0.41 0.54 +++++++++++++++*++++ # peak 2002 # SUP 4.75 Upper HB2 PRO 33 - HN THR 39 5.02 20 0.59 0.86 ++++++++++++++++++*+ # peak 2004 # SUP 3.00 Upper HB2 PRO 33 - HG13 ILE 38 4.69 14 0.16 0.38 * +++++++++++ ++ # peak 2006 # SUP 4.75 Upper HB3 PRO 33 - QD1 ILE 38 4.11 10 0.21 0.76 ++++ ++ + + + * # peak 2011 # SUP 4.63 HB3 PRO 33 - HG3 LYS+ 56 # SUP 2.56 Upper HB3 PRO 33 - HE2 LYS+ 56 4.30 19 0.32 0.75 ++++++++++*++++++ ++ # peak 2013 # SUP 4.91 Upper HG2 PRO 33 - HA LYS+ 55 5.01 15 0.22 0.47 * +++++++++++ +++ # peak 2024 # SUP 1.57 HG2 PRO 33 - HA ALA 34 # SUP 4.09 Upper HB3 PRO 33 - HA ALA 34 5.12 20 0.47 0.50 +++*++++++++++++++++ # peak 2025 # SUP 2.40 HB3 PRO 33 - HA LYS+ 55 # SUP 2.28 Upper HB3 PRO 33 - HN ILE 38 4.61 20 0.44 0.66 +++++++++*++++++++++ # peak 2027 # SUP 2.96 Upper QD1 ILE 38 - QG LYS+ 55 3.20 20 0.61 1.01 ++++++++++++++++*+++ # peak 2053 # SUP 1.54 QB ALA 34 - QD1 ILE 38 # SUP 3.96 Upper HA ILE 38 - QD1 ILE 38 3.68 7 0.08 0.33 + + + + + +* # peak 2056 # SUP 6.31 Upper HA ILE 38 - HG13 ILE 38 3.94 11 0.13 0.24 + + +* ++ +++ ++ # peak 2057 # SUP 6.00 Upper QB ALA 34 - QG2 ILE 38 3.04 20 1.10 1.21 ++++++++++++++++*+++ # peak 2059 # SUP 1.76 Upper QG2 ILE 38 - HA THR 39 4.72 20 0.57 0.73 +++*++++++++++++++++ # peak 2067 # SUP 5.07 Upper HA THR 39 - QG2 VAL 52 4.44 17 0.52 0.91 ++ + +++++++++*++++ # peak 2072 # SUP 2.01 Upper HA THR 39 - HN ARG+ 53 4.40 10 0.20 0.62 ++++*+++ + + # peak 2077 # SUP 0.99 Upper HN ILE 38 - QD1 ILE 38 4.04 16 0.43 0.83 + +++++++++++ * + ++ # peak 2081 # SUP 6.31 Upper HB ILE 38 - HN THR 39 3.96 18 0.47 0.73 +++ ++ +++*+++++++++ # peak 2085 # SUP 6.75 Upper HN ILE 38 - HB ILE 38 3.66 20 0.32 0.34 ++++++++++++++++++*+ # peak 2086 # SUP 6.00 Upper QG2 ILE 38 - HN THR 39 4.02 7 0.17 0.50 + + * + + + + # peak 2087 # SUP 7.31 Upper HN ILE 38 - HG12 ILE 38 3.94 7 0.07 0.26 + + + * + + + # peak 2091 # SUP 6.00 Upper HN ILE 38 - HG13 ILE 38 3.99 6 0.26 1.12 + * ++++ # peak 2093 # SUP 6.00 Upper QG2 VAL 40 - HG LEU 42 3.70 14 0.31 0.75 +++*++ + +++++ ++ # peak 2105 # SUP 1.07 QG2 VAL 40 - HB3 ARG+ 90 # SUP 0.73 QG2 VAL 40 - HG2 ARG+ 53 # SUP 0.99 Upper QG2 VAL 40 - HB VAL 52 3.57 7 0.12 0.59 + +++ * + + # peak 2106 # SUP 3.38 Upper QG1 VAL 40 - HA ARG+ 90 3.42 7 0.10 0.53 + +++* + + # peak 2114 # SUP 2.41 HA THR 39 - QG1 VAL 40 # SUP 4.22 Upper QD1 LEU 22 - HB3 LEU 42 4.51 6 0.10 0.46 * + + ++ + # peak 2157 # SUP 3.67 HB3 LEU 42 - QG2 VAL 94 # SUP 2.94 Upper QD1 LEU 42 - QD1 LEU 76 3.53 15 0.38 0.97 +* +++ +++ + ++++++ # peak 2163 # SUP 1.48 Upper QG2 VAL 40 - QD1 LEU 42 3.62 8 0.19 0.79 + ++ + * ++ + # peak 2165 # SUP 1.07 QD1 LEU 42 - QD2 LEU 43 # SUP 5.61 Upper QD1 LEU 42 - HB VAL 52 4.32 6 0.13 0.74 + ++ + *+ # peak 2171 # SUP 1.50 Upper QD2 LEU 42 - QD1 LEU 76 3.75 9 0.15 0.64 +* + + ++ ++ + # peak 2175 # SUP 1.49 Upper QD2 LEU 42 - QG2 VAL 52 3.42 20 0.58 1.00 +++++++++++++++++*++ # peak 2176 # SUP 2.19 Upper HN ARG+ 53 - HG2 ARG+ 53 4.17 6 0.08 0.33 + + + + * + # peak 2191 # SUP 6.04 Upper HN LEU 42 - HG LEU 42 4.50 13 0.16 0.33 ++++++ + + + +*+ + # peak 2192 # SUP 6.83 Upper HN LEU 42 - QD2 LEU 42 3.89 6 0.09 0.44 + ++ + + * # peak 2206 # SUP 7.32 QD2 LEU 42 - HN TYR 93 # SUP 3.62 Upper HA LEU 43 - HN ARG+ 48 4.26 11 0.22 1.29 + + +++ ++ + +* + # peak 2209 # SUP 4.09 Upper QD2 LEU 43 - QB SER 49 2.99 18 0.49 0.88 ++*++++++++++ ++ +++ # peak 2246 # SUP 4.97 Upper HA LEU 42 - QD2 LEU 43 4.12 17 0.29 0.54 ++++*++++ +++ +++ ++ # peak 2247 # SUP 6.36 Upper HA LEU 43 - QD2 LEU 43 3.20 18 0.46 0.62 *++++++++++++ ++ +++ # peak 2248 # SUP 5.33 Upper QD2 LEU 43 - HN ARG+ 48 3.97 11 0.15 1.00 ++ + ++++ *+ ++ # peak 2257 # SUP 6.96 Upper QD2 LEU 43 - HN TRP 50 4.17 10 0.15 1.00 +++ ++ *+ + ++ # peak 2260 # SUP 2.96 Upper HB3 LEU 43 - HN ARG+ 48 4.83 10 0.12 0.59 ++ +++ + + *++ # peak 2265 # SUP 4.09 Upper HN ARG+ 48 - HA SER 49 4.50 20 0.60 0.70 +++++++++++++*++++++ # peak 2302 # SUP 4.04 Upper HG LEU 43 - QB SER 49 4.16 13 0.15 0.33 + ++ + +++* ++ +++ # peak 2325 # SUP 2.96 Upper QB SER 49 - HA TRP 50 4.27 6 0.06 0.29 ++* + + + # peak 2329 # SUP 3.33 Upper QB SER 49 - HB3 TRP 50 3.98 18 0.86 1.16 ++++++++*++++ ++ +++ # peak 2330 # SUP 2.86 Upper HN ARG+ 48 - QB SER 49 4.72 20 0.46 0.61 +++++++++*++++++++++ # peak 2332 # SUP 4.04 Upper HA ASP- 41 - QG2 THR 51 4.28 6 0.07 0.34 * +++ + + # peak 2352 # SUP 0.75 Upper QG2 VAL 52 - HA1 GLY 66 4.15 17 0.44 1.06 ++++++ *++++++++++ # peak 2384 # SUP 1.45 Upper QG2 VAL 52 - QD1 LEU 63 3.40 12 0.23 0.66 ++ + ++* ++++++ # peak 2386 # SUP 4.04 Upper QD1 LEU 42 - QG2 VAL 52 2.86 6 0.08 0.45 + * +++ + # peak 2387 # SUP 4.21 Upper QG2 VAL 52 - HB3 LEU 63 3.50 19 0.63 1.28 +++++++++++*++ +++++ # peak 2389 # SUP 1.98 Upper HG LEU 42 - QG2 VAL 52 3.61 10 0.13 0.36 *+++ + + ++ ++ # peak 2390 # SUP 3.02 QG2 VAL 52 - HG2 ARG+ 53 # SUP 4.91 Upper QG2 VAL 52 - HA TRP 67 4.09 7 0.19 0.84 + +++ + * + # peak 2395 # SUP 4.14 Upper QG1 VAL 52 - HA THR 64 4.29 20 0.75 1.38 *+++++++++++++++++++ # peak 2397 # SUP 1.95 Upper QG1 VAL 52 - HA TRP 67 3.91 13 0.29 1.08 ++++ ++++* ++++ # peak 2398 # SUP 3.87 Upper QG1 VAL 52 - HG2 ARG+ 53 3.99 9 0.11 0.44 + ++ + +++ +* # peak 2403 # SUP 3.76 HG LEU 42 - QG1 VAL 52 # SUP 2.00 Upper QD1 LEU 42 - QG1 VAL 52 3.17 9 0.09 0.36 + +* ++ + ++ + # peak 2405 # SUP 2.82 QG1 VAL 52 - QD2 LEU 63 # SUP 4.71 Upper QD1 LEU 42 - HB VAL 52 4.24 6 0.09 0.41 + ++ + *+ # peak 2409 # SUP 1.50 HB VAL 52 - QD2 LEU 63 # SUP 2.08 Upper HB3 ARG+ 53 - HN VAL 65 4.27 13 0.18 0.49 +++++ ++* + ++++ # peak 2417 # SUP 1.84 Upper HB2 ARG+ 53 - HN VAL 65 4.38 7 0.10 0.61 + + *++ ++ # peak 2421 # SUP 1.96 HG3 MET 54 - HN LEU 63 # SUP 3.51 Upper QE MET 54 - QD1 LEU 63 3.47 20 0.63 1.24 ++++++++++++++++*+++ # peak 2430 # SUP 3.29 Upper QE MET 54 - QD2 LEU 63 3.27 17 0.28 0.56 ++++ ++++ ++++++ *++ # peak 2431 # SUP 5.45 Upper QE MET 54 - HA LYS+ 55 4.02 6 0.09 0.39 ++ + + +* # peak 2443 # SUP 7.30 Upper QB MET 54 - QG2 VAL 61 4.07 6 0.10 0.46 * ++ + + + # peak 2458 # SUP 1.73 HB3 LYS+ 11 - HG LEU 22 # SUP 2.00 Upper HB3 LYS+ 11 - QD2 LEU 22 3.86 11 0.16 0.47 +++ + +++ +*+ + # peak 2459 # SUP 2.66 Upper HB3 LYS+ 55 - QB PHE 62 5.20 15 0.21 0.53 ++++++++*+ ++ + + + # peak 2486 # SUP 3.60 Upper HA LYS+ 55 - HD3 LYS+ 55 3.43 18 0.41 0.93 +++++++++ +++ +++++* # peak 2499 # SUP 5.29 Upper HA LYS+ 55 - HD2 LYS+ 55 4.27 16 0.17 0.34 ++ +++++++++ ++ +*+ # peak 2500 # SUP 5.47 Upper HA LYS+ 55 - QE LYS+ 55 3.47 9 0.18 0.70 + + + + ++*++ # peak 2502 # SUP 4.44 Upper QG LYS+ 55 - HN THR 64 4.86 13 0.20 0.58 ++ + ++*++ + +++ + # peak 2511 # SUP 2.93 Upper HB3 LYS+ 55 - HN THR 64 4.67 16 0.49 0.85 ++++++++++ ++ + +* + # peak 2513 # SUP 4.62 Upper HN LYS+ 55 - HG2 LYS+ 56 4.69 7 0.09 0.32 + + +* + ++ # peak 2528 # SUP 4.32 Upper HD3 LYS+ 56 - QG2 VAL 61 3.96 6 0.08 0.34 ++* + + + # peak 2537 # SUP 3.71 Upper HE2 LYS+ 56 - QG2 VAL 61 3.84 7 0.08 0.36 ++ + * ++ + # peak 2550 # SUP 3.22 Upper HB2 LYS+ 56 - HE2 LYS+ 56 4.27 12 0.15 0.34 +++ + + ++ + +*++ # peak 2553 # SUP 6.11 Upper HE3 LYS+ 56 - QG2 VAL 61 3.84 12 0.21 0.56 ++ ++++ *+ + +++ # peak 2556 # SUP 3.27 Upper QD1 LEU 26 - HB3 GLU- 59 3.85 9 0.09 0.22 + +++ * ++ + + # peak 2587 # SUP 1.96 QD2 LEU 26 - HB3 GLU- 59 # SUP 2.28 Upper QD1 ILE 24 - QG2 VAL 61 3.88 14 0.18 0.37 +++ ++++ +++++ +* # peak 2606 # SUP 2.99 Upper HA LYS+ 55 - QG2 VAL 61 4.31 19 0.48 0.90 ++++++++++++++++ *++ # peak 2620 # SUP 3.56 Upper HN ASN 29 - QG2 VAL 61 4.10 20 0.47 0.90 +*++++++++++++++++++ # peak 2631 # SUP 2.61 Upper QG2 VAL 61 - HN PHE 62 3.95 8 0.07 0.25 + ++ ++* + + # peak 2632 # SUP 3.52 Upper HB3 LEU 22 - QD1 LEU 63 4.52 8 0.15 0.57 + ++ ++ * ++ # peak 2656 # SUP 3.53 Upper HG3 ARG+ 53 - QD1 LEU 63 4.69 14 0.27 1.11 ++ ++ ++++ + ++ + +* # peak 2659 # SUP 1.87 HD2 LYS+ 55 - QD1 LEU 63 # SUP 2.66 HB2 LYS+ 55 - QD1 LEU 63 # SUP 3.11 Upper QG1 VAL 52 - HG LEU 63 3.25 15 0.30 0.60 + ++*++ + ++++ + +++ # peak 2669 # SUP 2.99 Upper QD2 LEU 63 - HN THR 64 3.70 16 0.31 0.97 +++++++++ + ++++* + # peak 2689 # SUP 5.57 HN ARG+ 53 - QD2 LEU 63 # SUP 1.65 Upper HD3 LYS+ 55 - QG2 THR 64 3.56 16 0.22 0.50 +++ + +++ +++ *+++++ # peak 2691 # SUP 2.04 Upper HN LEU 22 - QG2 THR 64 5.21 6 0.07 0.29 + + ++ + * # peak 2699 # SUP 4.17 HN MET 54 - QG2 THR 64 # SUP 2.64 Upper HA THR 64 - HA VAL 65 4.45 9 0.16 0.40 ++ + +++ +* + # peak 2703 # SUP 3.61 Upper HA THR 64 - QG2 VAL 65 4.30 18 0.34 0.88 ++++ +++++ *++++++++ # peak 2711 # SUP 3.49 Upper HN VAL 65 - QG1 VAL 65 3.48 9 0.10 0.29 ++ * + ++ ++ + # peak 2718 # SUP 3.68 Upper QG1 VAL 65 - HN GLU- 68 4.50 17 0.38 0.88 +++ +++++ +++*+++++ # peak 2719 # SUP 1.97 Upper QG2 VAL 65 - HN GLU- 68 3.78 18 0.68 1.30 +++++++++++++*+++ + # peak 2722 # SUP 2.49 Upper QB GLU- 68 - QG2 VAL 71 5.07 6 0.08 0.32 +++ + + * # peak 2733 # SUP 3.88 Upper HA VAL 71 - QD2 LEU 82 4.25 20 0.69 1.32 +++++++++++++++*++++ # peak 2771 # SUP 0.64 QG2 VAL 52 - HA VAL 71 # SUP 0.75 Upper QG2 VAL 71 - HN LEU 76 3.48 12 0.24 0.69 ++++ + ++++ * ++ # peak 2799 # SUP 5.39 Upper HA VAL 71 - HG LEU 76 4.18 7 0.09 0.37 *+++ + + + # peak 2853 # SUP 1.92 Upper QD2 LEU 76 - HG LEU 82 3.83 7 0.10 0.46 *++ + +++ # peak 2868 # SUP 2.25 Upper QD1 LEU 76 - QD1 LEU 82 3.82 8 0.16 0.72 + * +++ + ++ # peak 2876 # SUP 2.00 Upper QD1 LEU 76 - HB ILE 96 4.58 13 0.18 0.53 + * ++++ +++ + ++ + # peak 2878 # SUP 1.98 QD1 LEU 76 - QG LYS+ 80 # SUP 1.18 Upper HG LEU 42 - QD1 LEU 76 4.47 8 0.27 1.05 ++ + + + *++ # peak 2879 # SUP 1.48 Upper HN LEU 76 - QD1 LEU 76 3.76 20 0.44 0.63 ++++++++++*+++++++++ # peak 2899 # SUP 7.63 Upper HN LYS+ 72 - QD1 LEU 76 4.86 11 0.15 0.41 + ++++++ ++ *+ # peak 2900 # SUP 1.50 Upper HB2 GLU- 77 - QG LYS+ 80 4.81 9 0.10 0.33 + ++ *+ +++ + # peak 2921 # SUP 2.20 Upper QD1 LEU 82 - QG2 VAL 94 3.35 12 0.24 0.73 + +++ *+ +++++ + # peak 2947 # SUP 2.82 QD1 LEU 22 - QD1 LEU 82 # SUP 2.10 Upper QD2 LEU 22 - QD1 LEU 82 3.56 8 0.20 0.76 +* + + +++ + # peak 2950 # SUP 2.97 Upper QD2 LEU 82 - QG2 VAL 94 3.13 9 0.20 0.90 + + *+ + + ++ + # peak 2958 # SUP 5.37 Upper HA LYS+ 55 - HG3 LYS+ 56 4.52 7 0.12 0.49 ++ ++ * + + # peak 2966 # SUP 7.15 Upper HN PHE 13 - HB2 LEU 82 4.54 17 0.43 0.82 + ++*++++++++ + ++++ # peak 2970 # SUP 1.39 Upper QD2 LEU 82 - HN GLN 83 3.97 14 0.24 0.58 + + * +++ ++++++++ # peak 2988 # SUP 5.12 Upper HN LYS+ 11 - QD2 LEU 82 4.82 10 0.22 0.69 +++++ +* + + + # peak 2989 # SUP 2.35 Upper HG LEU 43 - QG2 THR 91 3.69 19 0.28 0.52 ++*++++++++++ ++++++ # peak 3090 # SUP 1.74 Upper QD1 LEU 43 - QG2 THR 91 3.07 11 0.14 0.31 ++ + +++*+ + ++ # peak 3096 # SUP 2.31 Upper HN LEU 42 - QG2 THR 91 3.50 19 0.28 0.45 +++++++++++*+++++++ # peak 3103 # SUP 4.24 QG2 THR 91 - HN TYR 93 # SUP 1.26 Upper QD1 ILE 85 - HB3 TYR 93 4.37 7 0.10 0.46 ++* + +++ # peak 3115 # SUP 3.40 HB3 TYR 93 - QD1 ILE 95 # SUP 1.67 Upper HA TYR 93 - HB VAL 94 4.64 14 0.21 0.61 + ++ + + +++ +++++* # peak 3120 # SUP 3.64 HG LEU 43 - HA TYR 93 # SUP 0.75 Upper HN ILE 85 - HA TYR 93 4.57 15 0.31 0.68 +*++++ + + ++ +++++ # peak 3129 # SUP 2.88 HN TYR 86 - HA TYR 93 # SUP 1.51 Upper HN LEU 43 - QG2 VAL 94 4.13 8 0.09 0.30 + + *+ + +++ # peak 3152 # SUP 3.60 Upper HN ILE 85 - QG2 VAL 94 4.29 20 0.70 1.11 ++++++++++++++*+++++ # peak 3154 # SUP 1.78 Upper QG2 VAL 94 - HB ILE 95 5.17 19 0.53 0.88 ++++++++++++++*+ +++ # peak 3164 # SUP 6.78 Upper QG2 VAL 94 - HG12 ILE 95 4.88 16 0.20 0.46 + ++ +++*+++++++ ++ # peak 3180 # SUP 6.78 Upper QG1 VAL 7 - HG3 ARG+ 88 4.70 9 0.13 0.61 * ++ +++ + + + # peak 3183 # SUP 2.00 Upper QG2 ILE 95 - QD1 ILE 95 2.99 12 0.10 0.24 ++* + + ++ ++ ++ + # peak 3184 # SUP 6.49 Upper QG2 VAL 94 - QD1 ILE 95 4.01 12 0.15 0.40 +++++++++ + *+ # peak 3185 # SUP 8.01 Upper HN GLN 83 - QD1 ILE 95 4.76 7 0.13 0.66 + + * + + + + # peak 3222 # SUP 1.67 Upper QG2 ILE 96 - QD1 ILE 96 2.84 10 0.15 0.41 + + ++ + + + ++ * # peak 3228 # SUP 3.94 Upper QD2 LEU 76 - QG2 ILE 96 3.08 8 0.10 0.40 ++ + ++ + +* # peak 3229 # SUP 4.29 Upper QD2 LEU 76 - HN TYR 81 4.79 13 0.21 0.61 ++* + +++ + ++++ + # peak 3269 # SUP 2.02 Angle PSI VAL 7 141.00 161.00 10 4.72 8.22 + ++ + ++ + ++ * Angle PHI GLN 8 224.00 260.00 11 5.78 15.10 * +++ +++++++ Angle PSI PHE 9 150.00 170.00 18 9.15 14.19 +++++++ +++ +++++++* Angle PHI LYS+ 11 206.00 236.00 7 4.66 16.71 * +++ + + + Angle PSI LYS+ 11 131.00 159.00 11 10.32 26.77 + + + ++* + ++ ++ Angle PSI PRO 12 134.00 146.00 20 17.79 28.53 ++++*+++++++++++++++ Angle PSI PHE 13 119.00 139.00 17 15.42 35.34 ++*+++++ + + +++++++ Angle PHI ILE 14 232.00 270.00 15 14.43 32.64 ++++++*+ + ++++++ Angle PSI ILE 14 90.00 142.00 19 11.33 18.55 ++*+++++ +++++++++++ Angle PHI SER 15 286.00 306.00 11 6.74 14.90 + + *+++ +++ + + Angle PSI SER 15 323.00 349.00 8 3.70 10.62 + + * + + +++ Angle PHI LYS+ 17 250.00 290.00 10 6.87 21.57 + +++++ + + +* Angle PSI LYS+ 17 320.00 0.00 13 6.99 18.73 + + +* +++ ++++ ++ Angle PHI SER 21 200.00 268.00 7 4.64 19.28 *+ + ++ + + Angle PSI SER 21 142.00 168.00 19 11.53 18.78 + ++++*+++++++++++++ Angle PHI LEU 22 221.00 273.00 20 23.64 33.00 +++++*++++++++++++++ Angle PSI LEU 22 114.00 144.00 20 13.16 19.58 ++*+++++++++++++++++ Angle PSI ILE 24 110.00 132.00 20 18.96 32.37 +++++++++++++++++++* Angle PHI ASN 29 284.00 304.00 16 7.15 11.61 *+++++++ +++ +++++ Angle PSI TYR 31 333.00 9.00 6 3.50 9.18 ++ + * + + Angle PSI PRO 33 137.00 161.00 18 10.23 15.27 +++++*++++++++ +++ + Angle PHI ALA 34 211.00 263.00 20 11.71 15.57 +*++++++++++++++++++ Angle PSI ALA 34 132.00 160.00 20 14.71 18.91 ++++++++++++++*+++++ Angle PSI PRO 35 131.00 155.00 20 78.71 80.59 ++++++++++++++++++*+ Angle PHI PHE 36 224.00 290.00 20 44.60 46.24 +++++++++++*++++++++ Angle PSI PHE 36 109.00 147.00 20 143.35 147.16 ++++++++++++++++*+++ Angle PSI PRO 37 137.00 159.00 20 16.58 22.14 +++++++++*++++++++++ Angle PHI THR 39 206.00 248.00 10 5.79 14.96 + + + + +*++ ++ Angle PSI VAL 40 140.00 162.00 18 8.24 15.97 +++ ++++++++++* ++++ Angle PHI ARG+ 48 271.00 299.00 20 12.27 35.26 ++++++++++++++++*+++ Angle PSI ARG+ 48 137.00 157.00 19 10.48 15.37 +++*++++++++++++ +++ Angle PSI SER 49 137.00 161.00 20 11.63 20.42 ++++++++++++++++*+++ Angle PHI TRP 50 209.00 259.00 20 13.87 17.54 +++++*++++++++++++++ Angle PSI TRP 50 116.00 142.00 8 4.93 12.38 + +++ *+ ++ Angle PSI VAL 52 119.00 155.00 18 16.56 26.53 ++++ + +++++++++*+++ Angle PHI MET 54 223.00 249.00 16 13.76 25.69 ++++ + ++*++++++++ Angle PHI LYS+ 55 208.00 238.00 9 3.96 11.18 ++ +++ ++* + Angle PHI GLU- 59 249.00 269.00 8 5.27 9.71 ++ + +++ *+ Angle PHI PHE 62 219.00 251.00 9 4.65 9.80 +++ +*+++ + Angle PSI LEU 63 104.00 142.00 8 6.05 21.29 ++ + ++* + + Angle PHI VAL 65 277.00 303.00 20 19.66 30.18 ++++++*+++++++++++++ Angle PHI TRP 67 288.00 308.00 12 5.27 9.47 ++ + * ++++ ++++ Angle PHI GLU- 68 287.00 307.00 9 4.21 10.05 + + + ++++*+ Angle PHI LYS+ 72 290.00 310.00 10 4.58 11.88 +++ + + ++* ++ Angle PSI ASP- 73 321.00 341.00 7 4.15 9.90 ++++ + * + Angle PHI ASN 74 255.00 275.00 11 5.46 10.89 ++++ + *+ + ++ + Angle PHI LEU 76 50.00 70.00 7 3.41 8.54 + + + + *+ + Angle PSI LEU 76 7.00 49.00 9 6.69 25.19 ++ + ++ + + *+ Angle PHI ASP- 78 273.00 307.00 20 15.57 25.26 +++++++++++++++++*++ Angle PSI ASP- 78 121.00 141.00 13 5.50 10.73 + ++++* + ++++++ Angle PSI LYS+ 80 135.00 163.00 6 5.28 23.09 + + + + + * Angle PSI TYR 81 130.00 158.00 11 7.01 15.87 + + + +++ + + *+ + Angle PHI LEU 82 225.00 249.00 15 7.96 14.13 ++ +++++++ +++ * ++ Angle PSI LEU 82 123.00 155.00 10 4.01 11.16 + * + ++ + ++++ Angle PSI GLN 83 125.00 145.00 16 7.60 13.13 +++++ * + +++++++++ Angle PHI PHE 84 232.00 258.00 8 3.48 13.94 + ++* ++++ Angle PSI PHE 84 118.00 138.00 16 10.08 17.10 ++++++ +++ *++++++ Angle PHI ILE 85 234.00 262.00 15 10.38 18.06 ++++++ + + +*+++++ Angle PSI TYR 86 125.00 157.00 7 3.76 7.78 + +++ + * + Angle PSI ARG+ 90 109.00 147.00 20 24.35 32.15 ++++++++*+++++++++++ Angle PHI THR 91 224.00 256.00 20 13.44 25.76 +++++++++++*++++++++ Angle PSI PHE 92 123.00 155.00 16 6.74 10.55 ++++ + +*++ ++ +++++ 212 violated distance constraints. 62 violated angle constraints. RMSDs for residues 1..102: Average backbone RMSD to mean : 2.25 +/- 0.31 A (1.65..2.90 A) Average heavy atom RMSD to mean : 2.64 +/- 0.26 A (2.24..3.11 A)