Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 114.46 176 65.5 1.50 40 36.7 0.65 43 967.7131.18 2 115.46 173 64.5 1.57 45 39.3 0.65 40 973.5131.42 3 117.41 177 66.9 1.53 47 40.4 0.72 41 1020.3130.27 4 120.31 186 68.8 1.12 47 45.4 0.68 45 1049.5128.86 5 120.86 172 66.9 1.87 46 40.2 0.61 40 998.1128.46 6 120.87 187 68.4 1.86 51 43.6 0.63 44 1044.3128.47 7 121.00 176 70.3 1.50 48 39.4 0.66 40 1015.0131.11 8 121.08 178 70.5 1.82 49 40.2 0.67 45 1020.5130.56 9 121.27 178 70.3 1.32 44 39.2 0.71 50 1052.3126.81 10 121.65 183 69.0 1.39 58 43.7 0.61 41 1011.1128.25 11 121.51 195 70.3 1.67 59 41.7 0.77 42 1030.2124.22 12 121.54 169 68.3 1.95 49 42.0 0.62 41 977.5127.97 13 121.70 186 71.2 1.77 52 44.5 0.65 38 1013.9130.68 14 121.78 184 67.8 1.59 51 45.3 0.66 46 1027.9128.50 15 121.91 189 70.9 1.63 52 41.3 0.76 42 946.9123.78 16 122.15 187 71.6 1.38 54 43.2 0.87 44 1031.0126.64 17 122.16 178 69.0 1.67 47 40.4 0.76 45 1020.8130.44 18 122.25 180 69.0 1.36 46 39.6 0.67 48 1024.6130.23 19 122.53 194 71.4 1.39 48 44.9 0.62 40 999.9132.68 20 123.01 194 71.0 1.47 62 44.2 0.78 45 1024.6127.82 Ave 120.75 182 69.1 1.57 50 41.7 0.69 43 1012.5128.92 +/- 2.23 7 1.9 0.21 5 2.4 0.07 3 27.2 2.27 Min 114.46 169 64.5 1.12 40 36.7 0.61 38 946.9123.78 Max 123.01 195 71.6 1.95 62 45.4 0.87 50 1052.3132.68 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 - QG2 ILE 85 5.06 10 0.14 0.46 ++ + + +*+ + + + # peak 699 # SUP 3.35 Upper HN PHE 13 - HB2 TYR 81 5.36 8 0.12 0.47 + ++ + + + + * # peak 794 # SUP 2.57 Upper QB SER 15 - HN SER 19 5.16 8 0.09 0.28 +*+ + +++ + # peak 897 # SUP 3.08 Upper HN SER 19 - QG2 VAL 71 5.50 6 0.11 0.46 + + +++* # peak 902 # SUP 0.75 Upper HG3 LYS+ 17 - HN LYS+ 20 4.56 17 0.30 0.69 +++++++++*++ + + +++ # peak 912 # SUP 1.54 Upper HN SER 21 - HA GLU- 68 4.96 11 0.15 0.52 ++ ++ ++* ++ + + # peak 924 # SUP 0.99 Upper HN SER 21 - HB2 LEU 63 5.13 8 0.12 0.48 + + ++ + * + + # peak 928 # SUP 1.91 Upper HN LEU 22 - HA THR 64 5.50 16 0.29 0.66 ++++ +++*+++++ +++ # peak 937 # SUP 4.76 Upper QE LYS+ 11 - HN LEU 22 3.99 20 0.71 1.35 ++++++++++++++++*+++ # peak 942 # SUP 3.96 Upper HN LEU 22 - QG2 THR 64 5.15 20 0.65 0.94 +++++++*++++++++++++ # peak 947 # SUP 3.93 Upper HN GLU- 23 - QD1 LEU 82 5.09 15 0.32 0.77 +++++ +++ + * ++ +++ # peak 962 # SUP 1.60 HN GLU- 23 - HB3 LEU 82 # SUP 1.87 Upper HN ILE 24 - QD PHE 62 5.50 13 0.13 0.50 ++*++ + + + +++++ # peak 968 # SUP 2.73 Upper HD3 PRO 25 - HN LEU 26 4.82 20 0.42 0.58 ++++++++*+++++++++++ # peak 983 # SUP 4.52 HB ILE 24 - HN LEU 26 # SUP 0.88 Upper HN ALA 34 - HA PRO 37 4.08 16 0.24 0.49 *+++++++++ +++ +++ # peak 1056 # SUP 0.75 Upper HN ALA 34 - QG PRO 35 4.04 16 0.19 0.57 ++++++ ++++++*+++ # peak 1058 # SUP 1.78 HN ALA 34 - HE3 LYS+ 56 # SUP 0.32 Upper QB PHE 32 - HN PHE 36 4.07 20 0.70 0.88 ++++++++++++++*+++++ # peak 1065 # SUP 1.46 Upper HN VAL 40 - HA THR 91 5.50 13 0.16 0.50 ++++ ++ *+ ++++ + # peak 1094 # SUP 0.99 HN VAL 40 - HA LEU 42 # SUP 0.99 Upper HB ILE 38 - HN VAL 40 5.25 20 0.40 0.59 +++++++++*++++++++++ # peak 1100 # SUP 3.03 HN VAL 40 - HB2 ARG+ 53 # SUP 3.60 HN VAL 40 - HB VAL 52 # SUP 2.74 Upper HN LEU 43 - QG2 VAL 52 4.98 19 0.46 0.66 +++++++*++++++ +++++ # peak 1129 # SUP 1.16 HN LEU 43 - QD2 LEU 82 # SUP 0.46 Upper HN ASP- 44 - HN VAL 94 5.24 14 0.25 0.60 + +++* ++ +++++++ # peak 1132 # SUP 4.62 Upper HE1 TRP 50 - HA ASP- 73 5.48 16 0.19 0.35 +++* + ++++ +++++++ # peak 1180 # SUP 0.75 Upper HN VAL 40 - HN VAL 52 5.31 18 0.22 0.42 +++ +++++ +++++*++++ # peak 1184 # SUP 3.03 Upper HN VAL 40 - HN MET 54 5.50 20 0.32 0.60 +++++++++++++++++++* # peak 1198 # SUP 2.01 Upper HN LYS+ 55 - HA THR 64 5.28 14 0.21 0.56 ++ + + +++ +++*+++ # peak 1216 # SUP 2.52 Upper HN LYS+ 55 - HG LEU 63 5.03 12 0.13 0.40 + ++ ++ +++* +++ # peak 1225 # SUP 3.70 HN LYS+ 55 - HB3 LEU 63 # SUP 3.24 Upper HN LYS+ 56 - HD2 LYS+ 56 4.43 6 0.08 0.47 ++ * + ++ # peak 1231 # SUP 7.59 Upper HN ARG+ 57 - HA LYS+ 60 4.73 19 0.28 0.43 +++++*++++++++++ +++ # peak 1242 # SUP 1.82 Upper HB3 LYS+ 55 - HN ARG+ 57 4.51 19 0.20 0.36 ++++++++ +++++++*+++ # peak 1243 # SUP 2.70 HN ARG+ 57 - QD LYS+ 60 # SUP 1.88 HD3 LYS+ 55 - HN ARG+ 57 # SUP 2.62 Upper QD LYS+ 60 - HN PHE 62 5.02 10 0.12 0.40 + + ++++*+ ++ # peak 1261 # SUP 2.84 HD3 LYS+ 55 - HN PHE 62 # SUP 1.80 HB2 GLU- 23 - HN PHE 62 # SUP 1.97 Upper HZ2 TRP 50 - HN ASP- 73 5.07 19 0.33 0.50 +++++ ++*+++++++++++ # peak 1408 # SUP 0.75 Upper HN ASN 74 - QD1 ILE 96 5.24 13 0.15 0.39 ++ +* + +++++ + ++ # peak 1464 # SUP 2.25 Upper HB3 PHE 13 - HN LEU 76 4.91 20 0.58 0.81 +++++++++++++*++++++ # peak 1481 # SUP 0.75 Upper HN ILE 14 - HN ASP- 78 5.20 19 0.32 0.57 *+++ +++++++++++++++ # peak 1497 # SUP 2.53 Upper QE PHE 9 - HN PHE 84 4.71 9 0.14 0.63 + ++ + + +* ++ # peak 1504 # SUP 2.85 Upper HN TYR 81 - HG LEU 82 4.72 20 0.56 0.96 ++++++++++++*+++++++ # peak 1540 # SUP 3.14 Upper HN ASP- 89 - HB THR 91 5.47 7 0.11 0.43 * + + + + ++ # peak 1612 # SUP 2.21 Upper HN ASP- 89 - HN THR 91 4.91 6 0.11 0.40 + + + + +* # peak 1620 # SUP 5.73 Upper HN ARG+ 90 - QG2 THR 91 5.50 8 0.12 0.34 +* ++ + +++ # peak 1637 # SUP 3.47 Upper HB3 ASP- 89 - HN THR 91 5.09 7 0.10 0.44 + + + ++ +* # peak 1646 # SUP 3.71 Upper HB ILE 85 - HN TYR 93 4.74 15 0.34 1.28 + +++++++ ++ ++ + *+ # peak 1656 # SUP 0.02 HB2 LEU 82 - HN TYR 93 # SUP 0.02 QG GLN 8 - HN TYR 93 # SUP 0.02 QB MET 10 - HN TYR 93 # SUP 0.02 Upper HB3 LEU 42 - HN TYR 93 5.50 20 0.56 1.07 +++++*++++++++++++++ # peak 1658 # SUP 3.23 Upper QE TYR 93 - HN VAL 94 5.27 6 0.07 0.29 + *++ + + # peak 1663 # SUP 4.77 Upper HB3 PHE 92 - HN VAL 94 4.84 15 0.19 0.40 ++++ +++++++*++ + # peak 1665 # SUP 3.82 Upper QD TYR 93 - HN ILE 95 5.50 11 0.13 0.54 + + + + ++*++++ # peak 1677 # SUP 3.21 HH2 TRP 67 - HN ILE 95 # SUP 0.88 Upper QG2 VAL 94 - HN ILE 96 3.53 20 1.08 1.32 ++++++++*+++++++++++ # peak 1697 # SUP 3.53 Upper HA LYS+ 11 - QD LYS+ 11 3.85 7 0.05 0.18 +++ +* + + # peak 106 # SUP 5.21 HA LYS+ 11 - QB PRO 12 # SUP 6.02 Upper HA LYS+ 17 - QD LYS+ 17 3.82 9 0.11 0.31 + + +*+ ++ + + # peak 209 # SUP 5.57 Upper HA LYS+ 17 - HG2 LYS+ 17 3.73 7 0.10 0.35 +* + +++ + # peak 225 # SUP 7.00 Upper QG2 ILE 24 - QD1 ILE 24 2.82 11 0.23 0.44 ++ + + + +++* ++ # peak 1086 # SUP 7.53 Upper QB ALA 34 - HB3 PRO 37 3.93 20 1.05 1.15 *+++++++++++++++++++ # peak 1480 # SUP 2.25 Upper HA THR 64 - QG1 VAL 65 3.44 20 0.53 0.88 +++++++++++++++++*++ # peak 1500 # SUP 3.49 Upper QG2 VAL 52 - HA2 GLY 66 4.71 6 0.10 0.44 + + + ++* # peak 1511 # SUP 2.39 Upper QG2 VAL 7 - HG2 ARG+ 88 4.35 13 0.19 0.75 ++++ +++*++++ + # peak 1514 # SUP 3.24 Upper HA GLN 8 - QG2 ILE 85 4.52 7 0.16 0.85 ++ + +* + + # peak 1516 # SUP 4.71 Upper HB2 GLN 8 - QG2 ILE 85 4.52 9 0.14 0.50 +++ +* ++++ # peak 1517 # SUP 5.89 Upper QG1 VAL 7 - QG GLN 8 4.60 9 0.11 0.31 + + + ++ + + *+ # peak 1518 # SUP 4.12 Upper QG2 VAL 7 - QG GLN 8 4.59 9 0.12 0.43 + + +++ *+++ # peak 1519 # SUP 4.12 Upper QG1 VAL 7 - HB3 TYR 86 4.16 17 0.28 1.14 ++ ++++++++++ + +*++ # peak 1523 # SUP 1.50 QG1 VAL 7 - HD3 ARG+ 90 # SUP 0.99 Upper HN GLU- 6 - QG GLU- 6 3.76 7 0.09 0.43 + ++ * + + + # peak 1528 # SUP 4.02 Upper HB VAL 7 - HE ARG+ 90 4.52 6 0.06 0.29 + + + + *+ # peak 1532 # SUP 1.50 Upper QG2 VAL 7 - HN GLN 8 4.26 9 0.07 0.20 ++ + +*+ + + + # peak 1542 # SUP 6.11 Upper QG1 VAL 7 - HE ARG+ 90 3.91 8 0.11 0.65 + +++++ * + # peak 1545 # SUP 2.97 Upper QG GLN 8 - HN PHE 9 4.10 11 0.13 0.37 *++ ++ + +++++ # peak 1558 # SUP 3.63 Upper QE LYS+ 11 - QD PRO 12 3.98 16 0.33 0.79 +*++++ ++++++ ++ + + # peak 1596 # SUP 5.40 Upper HA PHE 13 - QD1 ILE 14 4.75 6 0.07 0.22 * ++ + + + # peak 1619 # SUP 5.67 Upper HB3 PHE 13 - HG LEU 82 4.79 8 0.09 0.30 + + + *++++ # peak 1628 # SUP 1.45 Upper HB3 GLN 8 - QG2 ILE 85 3.58 6 0.08 0.32 + ++ * ++ # peak 1634 # SUP 3.98 Upper QD1 ILE 14 - QE LYS+ 17 4.11 12 0.12 0.29 ++ + + ++++ + *++ # peak 1651 # SUP 2.31 Upper QD1 ILE 14 - HN LYS+ 17 4.31 20 0.30 0.48 ++++++*+++++++++++++ # peak 1653 # SUP 6.49 Upper HN ILE 14 - QD1 ILE 14 3.96 7 0.08 0.23 + * + + + + + # peak 1654 # SUP 8.15 Upper QB SER 15 - HN LYS+ 17 4.22 20 0.43 0.68 ++++++*+++++++++++++ # peak 1684 # SUP 6.84 Upper HN LYS+ 17 - HB2 SER 18 4.25 9 0.11 0.57 + + + * ++++ + # peak 1709 # SUP 5.37 Upper HB2 SER 21 - HA THR 64 4.15 11 0.11 0.32 + ++ ++ *+++++ # peak 1716 # SUP 1.50 Upper HG2 ARG+ 53 - QD2 LEU 63 3.49 14 0.21 0.46 +++++ ++++*+ + + + # peak 1750 # SUP 4.86 QD2 LEU 22 - HG LEU 82 # SUP 1.68 HG3 ARG+ 53 - QD2 LEU 63 # SUP 4.08 HB3 LYS+ 17 - QD2 LEU 22 # SUP 1.12 Upper QD2 LEU 63 - HA THR 64 4.20 19 0.73 1.09 *++++++++++ ++++++++ # peak 1767 # SUP 3.94 HA LYS+ 55 - QD2 LEU 63 # SUP 3.91 Upper HA GLU- 23 - QD PHE 62 4.72 10 0.15 0.61 ++ +++ ++++* # peak 1781 # SUP 3.44 Upper HG2 GLU- 23 - QG2 ILE 24 4.36 20 0.46 0.62 ++++++++*+++++++++++ # peak 1804 # SUP 3.83 Upper HG13 ILE 24 - HD3 PRO 25 3.91 8 0.22 0.69 + + +*++ + + # peak 1815 # SUP 5.85 Upper HG12 ILE 24 - HD3 PRO 25 3.83 16 0.54 1.40 ++++ +*+++ +++ ++++ # peak 1816 # SUP 5.46 Upper QD1 ILE 24 - HG LEU 63 3.50 6 0.10 0.46 + * ++ + + # peak 1820 # SUP 2.00 QD1 ILE 24 - HB3 LEU 63 # SUP 1.38 Upper HN ILE 24 - HG12 ILE 24 4.27 10 0.15 0.64 ++ + +* ++ + ++ # peak 1828 # SUP 6.85 Upper QD1 ILE 24 - QE PHE 32 3.18 6 0.08 0.45 ++ * + + + # peak 1833 # SUP 2.48 Upper QD1 ILE 24 - HN LEU 63 4.38 6 0.08 0.48 + ++ + + * # peak 1835 # SUP 5.00 QD1 ILE 24 - HN PHE 62 # SUP 3.99 Upper HB2 SER 18 - HA SER 19 3.85 20 0.44 0.62 *+++++++++++++++++++ # peak 1841 # SUP 2.56 Upper HA PRO 25 - QE PHE 32 4.87 15 0.21 0.39 + +++ + ++++*+++++ # peak 1842 # SUP 1.34 HN LYS+ 17 - HA SER 19 # SUP 3.52 Upper QD1 LEU 26 - HB2 GLU- 59 3.77 7 0.07 0.27 + + ++ + + * # peak 1871 # SUP 4.01 Upper HB2 PRO 25 - QD1 LEU 26 3.64 20 0.57 0.80 +++++++++++*++++++++ # peak 1872 # SUP 4.33 Upper QD1 LEU 26 - HN LYS+ 60 4.32 18 0.29 0.46 ++*+++++ +++++ +++++ # peak 1884 # SUP 2.75 Upper QG2 ILE 24 - HB3 PHE 28 4.47 10 0.11 0.71 ++ +++ ++ * + + # peak 1904 # SUP 2.38 Upper QB ALA 34 - QG PRO 37 4.31 20 0.28 0.42 *+++++++++++++++++++ # peak 1938 # SUP 2.25 Upper HN PHE 36 - HB2 PRO 37 4.28 20 1.05 1.11 ++++++++*+++++++++++ # peak 1953 # SUP 3.94 Upper HN PHE 36 - HB3 PRO 37 4.04 20 0.32 0.36 ++++++++*+++++++++++ # peak 1955 # SUP 3.94 Upper HG2 PRO 33 - HD3 PRO 35 3.92 6 0.20 0.80 +++ *+ + # peak 1958 # SUP 5.32 Upper HB3 PRO 33 - HD3 PRO 35 3.76 18 0.38 0.96 +++ + ++++*+++++++++ # peak 1959 # SUP 4.28 HG3 PRO 33 - HD3 PRO 35 # SUP 4.31 Upper HA ALA 34 - HD3 PRO 35 3.84 14 0.14 0.21 ++++++++* ++ +++ # peak 1962 # SUP 3.42 Upper HB3 PRO 33 - HD2 PRO 35 3.95 14 0.52 0.85 +++++++++ ++ +*+ # peak 1968 # SUP 3.19 HG3 PRO 33 - HD2 PRO 35 # SUP 2.99 Upper HN TYR 31 - HA PHE 32 4.37 13 0.14 0.42 ++ ++ ++ ++*+ +++ # peak 1991 # SUP 3.68 Upper HA ALA 34 - HD2 PRO 35 3.91 6 0.04 0.14 +++ *+ + # peak 1999 # SUP 3.27 Upper HA PRO 33 - HN THR 39 4.54 20 0.63 0.73 ++++*+++++++++++++++ # peak 2000 # SUP 0.75 HN TYR 31 - HA PRO 33 # SUP 1.28 Upper HB2 PRO 33 - HA ALA 34 4.64 16 0.21 0.33 + +++*++++ +++ + +++ # peak 2005 # SUP 3.07 HB2 PRO 33 - HA LYS+ 55 # SUP 4.13 Upper HG2 PRO 33 - QG1 VAL 40 4.28 20 0.48 0.72 +++++++*++++++++++++ # peak 2016 # SUP 1.61 Upper HG3 PRO 33 - HE2 LYS+ 56 3.87 12 0.15 0.52 +++++++* ++ + + # peak 2018 # SUP 5.71 Upper HG2 PRO 33 - HD2 PRO 35 3.72 17 0.55 0.87 ++++++++* + +++ ++++ # peak 2020 # SUP 3.91 Upper HG2 PRO 33 - HA LYS+ 55 4.19 7 0.07 0.21 + + ++ + + * # peak 2024 # SUP 3.96 Upper HB3 PRO 33 - HN ILE 38 4.56 20 0.72 0.86 +++++++++*++++++++++ # peak 2027 # SUP 1.50 Upper HA ILE 38 - QD1 ILE 38 3.64 17 0.26 0.48 ++++ ++ ++*++++++++ # peak 2056 # SUP 6.24 Upper QG2 ILE 38 - HA THR 39 4.67 7 0.17 0.85 + * + + ++ + # peak 2067 # SUP 4.85 Upper HN ILE 38 - QD1 ILE 38 4.00 16 0.28 0.60 ++++++ + + ++++++ +* # peak 2081 # SUP 6.25 Upper HN ILE 38 - QG2 ILE 38 3.60 20 0.37 0.44 *+++++++++++++++++++ # peak 2088 # SUP 6.31 Upper HN ILE 38 - HG13 ILE 38 3.95 7 0.05 0.16 ++ + + + +* # peak 2093 # SUP 6.00 Upper HB ILE 38 - QG1 VAL 40 3.47 20 0.58 0.81 +++++++++++++++++*++ # peak 2103 # SUP 2.69 QG1 VAL 40 - HG3 MET 54 # SUP 1.58 HG2 PRO 33 - QG1 VAL 40 # SUP 1.61 QG1 VAL 40 - HB2 ARG+ 53 # SUP 2.07 Upper QG1 VAL 40 - HB2 ARG+ 90 3.63 10 0.14 0.52 +++ * ++++ ++ # peak 2104 # SUP 1.88 Upper QG2 VAL 40 - HB VAL 52 3.53 14 0.28 0.57 +++ +++*++ ++++ + # peak 2106 # SUP 2.51 QG2 VAL 40 - HB2 ARG+ 53 # SUP 2.49 QG2 VAL 40 - HG3 MET 54 # SUP 0.86 Upper HA THR 39 - QG2 VAL 40 4.06 10 0.10 0.31 +* ++ + +++ + + # peak 2109 # SUP 4.26 QG2 VAL 40 - HA VAL 52 # SUP 1.75 Upper HA THR 39 - QG1 VAL 40 3.39 8 0.07 0.25 + ++ + ++* + # peak 2114 # SUP 4.85 QG1 VAL 40 - HA ARG+ 90 # SUP 1.62 Upper QE PHE 32 - QG1 VAL 40 3.57 12 0.15 0.49 + ++ + ++++ *+++ # peak 2133 # SUP 2.34 Upper QG1 VAL 40 - HN ASP- 41 3.86 18 0.30 0.62 ++++++*+++++++ ++++ # peak 2134 # SUP 4.54 Upper QE PHE 32 - QG2 VAL 40 3.81 11 0.17 0.44 + + + +*+ ++ +++ # peak 2136 # SUP 0.99 Upper HN VAL 40 - QG2 VAL 40 3.53 13 0.16 0.32 +++++ + +++++ +* # peak 2139 # SUP 5.75 Upper QD1 LEU 42 - QD1 LEU 76 3.49 15 0.34 0.70 ++*+ +++++++++ + + # peak 2163 # SUP 0.70 QD1 LEU 42 - QD2 LEU 76 # SUP 1.32 Upper QD1 LEU 42 - QG2 VAL 94 3.37 7 0.08 0.35 * ++ + + + + # peak 2164 # SUP 3.87 Upper QG2 VAL 40 - QD1 LEU 42 3.59 14 0.24 0.99 + ++++++++ *++++ # peak 2165 # SUP 1.74 QD1 LEU 42 - QD2 LEU 43 # SUP 5.91 Upper QD2 LEU 42 - QD1 LEU 76 3.33 12 0.15 0.55 + + + *+++ ++++ + # peak 2175 # SUP 0.75 QD2 LEU 42 - QD2 LEU 76 # SUP 1.31 Upper HG LEU 42 - HN VAL 94 4.05 19 0.73 1.17 ++++++++++*+++ +++++ # peak 2189 # SUP 3.88 Upper HB2 LEU 42 - HA SER 49 4.93 20 0.37 0.53 +++++++++*++++++++++ # peak 2195 # SUP 1.27 Upper QD1 LEU 42 - HH2 TRP 67 4.51 12 0.14 0.45 + ++ + + ++ +*+ + + # peak 2198 # SUP 2.51 QD1 LEU 42 - QD TYR 93 # SUP 3.86 Upper QD2 LEU 42 - HN PHE 92 4.45 6 0.07 0.37 ++ + + +* # peak 2207 # SUP 5.58 Upper HA LEU 42 - HG LEU 43 4.82 20 0.32 0.62 +++++++++++*++++++++ # peak 2233 # SUP 6.10 Upper HA LEU 42 - QD1 LEU 43 3.89 9 0.13 0.36 + +*++ + + ++ # peak 2239 # SUP 8.36 Upper QD2 LEU 43 - QB SER 49 2.96 14 0.23 0.48 ++ +++*++++ + + ++ # peak 2246 # SUP 4.97 Upper QD1 LEU 43 - QD TYR 93 4.13 7 0.08 0.37 + + +++ * + # peak 2250 # SUP 5.99 Upper QD1 LEU 43 - HN ASP- 44 4.02 6 0.20 0.72 + +++ + * # peak 2251 # SUP 6.00 Upper QD2 LEU 43 - HN TRP 50 3.95 9 0.08 0.20 +* + ++ ++ + + # peak 2260 # SUP 3.30 Upper HG LEU 43 - HN ASP- 44 4.79 8 0.10 0.26 + + ++ + ++* # peak 2261 # SUP 5.98 Upper QB SER 49 - HB3 TRP 50 3.94 20 0.78 1.08 +++++++++++*++++++++ # peak 2330 # SUP 3.52 Upper QG2 THR 51 - HA VAL 52 3.92 11 0.10 0.18 + + +++ +++*++ # peak 2351 # SUP 3.68 Upper HN VAL 40 - QG2 THR 51 4.10 19 0.33 0.60 + +++++++++++++++*++ # peak 2360 # SUP 1.39 Upper QG2 VAL 52 - HN ARG+ 53 3.96 10 0.12 0.31 ++++ ++ ++ + * # peak 2374 # SUP 4.74 Upper QG1 VAL 52 - HE3 TRP 67 3.82 6 0.07 0.33 + ++ + * + # peak 2378 # SUP 4.74 Upper QG2 VAL 52 - HB3 LEU 63 3.46 20 0.74 1.36 +++++++++++*++++++++ # peak 2389 # SUP 0.02 QG2 VAL 52 - QD1 LEU 82 # SUP 0.02 Upper HG LEU 42 - QG2 VAL 52 3.59 13 0.13 0.46 + + ++ ++++ *+++ + # peak 2390 # SUP 2.99 Upper HA TRP 50 - QG2 VAL 52 4.36 14 0.35 1.21 +++ +++ +*++ +++ + # peak 2396 # SUP 2.15 Upper HG LEU 42 - QG1 VAL 52 3.84 16 0.38 0.84 ++ ++ ++ +*++++++++ # peak 2403 # SUP 2.16 QG1 VAL 52 - HG2 ARG+ 53 # SUP 3.51 Upper HG3 MET 54 - QD PHE 62 4.58 10 0.18 0.52 + ++ ++ + +++ * # peak 2419 # SUP 2.15 Upper QD ARG+ 53 - HN MET 54 4.84 7 0.07 0.26 +++ + * + + # peak 2429 # SUP 5.35 Upper QE MET 54 - QD1 LEU 63 3.44 13 0.25 0.87 + ++*++ +++++ ++ # peak 2430 # SUP 3.03 QD1 ILE 24 - QE MET 54 # SUP 0.02 Upper QE MET 54 - QD2 LEU 63 3.23 16 0.35 0.75 + ++*++++ ++++++ ++ # peak 2431 # SUP 7.67 Upper QE MET 54 - QE LYS+ 55 4.04 6 0.06 0.37 + + + + + * # peak 2439 # SUP 6.42 Upper HA PRO 33 - QE MET 54 4.33 20 0.36 0.44 +++++*++++++++++++++ # peak 2442 # SUP 4.76 Upper HB2 ARG+ 53 - HB THR 64 4.48 14 0.22 0.66 +++++++ +*+++ ++ # peak 2448 # SUP 0.37 HG3 MET 54 - HB THR 64 # SUP 2.02 Upper QG2 ILE 14 - HG2 LYS+ 17 3.73 7 0.10 0.44 + ++ + + + * # peak 2492 # SUP 3.91 QG LYS+ 55 - HG3 LYS+ 56 # SUP 6.73 Upper HD3 LYS+ 56 - QG2 VAL 61 3.92 9 0.11 0.35 + ++ * ++ + ++ # peak 2537 # SUP 4.05 Upper HD2 LYS+ 56 - QG2 VAL 61 3.79 7 0.08 0.28 +* +++ + + # peak 2543 # SUP 4.56 Upper QD1 ILE 24 - QG2 VAL 61 3.84 10 0.23 0.65 + + +*+ + + ++ + # peak 2606 # SUP 2.91 Upper HG12 ILE 24 - QG2 VAL 61 3.38 20 0.89 1.39 +++++++++*++++++++++ # peak 2612 # SUP 2.00 Upper QB ASN 29 - QG2 VAL 61 4.27 13 0.21 0.43 +++++ *+ + ++ + ++ # peak 2618 # SUP 1.50 Upper HA LYS+ 55 - QG2 VAL 61 4.27 9 0.16 1.02 + ++ + + *++ + # peak 2620 # SUP 4.26 Upper QG2 VAL 61 - QD PHE 62 3.53 19 0.24 0.74 ++ +++++++++++++*+++ # peak 2628 # SUP 3.39 Upper HN LYS+ 55 - QG2 VAL 61 3.91 20 0.26 0.90 ++++++++++++++++*+++ # peak 2634 # SUP 9.36 Upper QG1 VAL 61 - QD PHE 62 3.48 19 0.20 0.46 ++++++++++++++*++++ # peak 2636 # SUP 4.06 Upper HB2 GLU- 23 - QB PHE 62 4.63 12 0.15 0.54 ++ + + *+++++ ++ # peak 2648 # SUP 0.50 QD LYS+ 60 - QB PHE 62 # SUP 0.97 HD3 LYS+ 55 - QB PHE 62 # SUP 2.39 Upper HA VAL 52 - QD1 LEU 63 4.79 16 0.32 0.66 +++ *++++++++ ++++ # peak 2662 # SUP 3.49 Upper QG1 VAL 52 - HG LEU 63 3.22 8 0.15 0.59 ++ + +++* + # peak 2669 # SUP 3.00 Upper QB PHE 62 - QD2 LEU 63 4.66 9 0.16 0.53 ++++ *+++ + # peak 2680 # SUP 4.87 QD2 LEU 22 - QB PHE 62 # SUP 0.68 Upper QD2 LEU 63 - HN THR 64 3.66 9 0.15 0.39 *+ + +++ ++ + # peak 2689 # SUP 5.58 HN ARG+ 53 - QD2 LEU 63 # SUP 4.17 Upper HB3 SER 21 - QG2 THR 64 4.10 19 0.39 0.75 +++++++++++++* +++++ # peak 2693 # SUP 2.00 Upper QD PHE 62 - QG2 THR 64 4.83 10 0.11 0.33 +*++ + +++ + + # peak 2698 # SUP 1.61 Upper HN ARG+ 53 - QG2 THR 64 4.05 18 0.32 0.56 ++ +++++++++++++*+ + # peak 2700 # SUP 0.85 Upper QG1 VAL 65 - HN GLU- 68 4.56 20 0.79 1.18 +++++*++++++++++++++ # peak 2719 # SUP 1.97 Upper QG2 VAL 65 - HN GLU- 68 3.74 20 0.41 0.53 +++++++++*++++++++++ # peak 2722 # SUP 2.49 Upper HA1 GLY 66 - HN GLU- 68 4.20 9 0.08 0.32 + ++ + + ++* + # peak 2724 # SUP 3.56 Upper HG3 GLU- 68 - HG3 LYS+ 72 4.78 9 0.10 0.26 + ++ ++ * +++ # peak 2734 # SUP 1.60 Upper QB GLU- 68 - HG3 LYS+ 72 4.25 7 0.09 0.26 + * + + ++ + # peak 2745 # SUP 4.78 Upper QB GLU- 68 - HN LYS+ 72 5.08 8 0.09 0.33 + ++ + + *+ + # peak 2747 # SUP 6.61 Upper HD1 TRP 50 - HB3 ASN 69 3.91 6 0.06 0.34 + + + ++ * # peak 2759 # SUP 4.26 Upper HA VAL 71 - QD2 LEU 82 4.20 20 0.75 1.10 ++++++++++++++*+++++ # peak 2771 # SUP 0.75 QG2 VAL 52 - HA VAL 71 # SUP 0.54 Upper QG1 VAL 71 - QD2 LEU 82 4.07 8 0.25 0.99 *+ ++++ + + # peak 2781 # SUP 2.00 QG2 VAL 52 - QG1 VAL 71 # SUP 0.47 Upper QG2 VAL 71 - QD2 LEU 76 2.92 10 0.10 0.29 ++ *++ + ++++ # peak 2863 # SUP 4.27 QD2 LEU 76 - QG2 ILE 96 # SUP 3.62 Upper HB3 PHE 13 - QD2 LEU 76 4.21 11 0.15 0.55 + ++ * ++ +++++ # peak 2870 # SUP 0.75 Upper QG2 VAL 71 - QD1 LEU 76 3.11 15 0.17 0.40 ++++ +++++ + ++* ++ # peak 2874 # SUP 7.23 Upper HG LEU 76 - HN GLU- 77 5.23 6 0.06 0.17 * + ++ ++ # peak 2892 # SUP 6.51 Upper HA GLU- 77 - QB ASP- 78 4.16 20 0.18 0.30 +++++++++++++++*++++ # peak 2914 # SUP 3.34 Upper QG1 VAL 71 - QD1 LEU 82 3.28 20 0.55 0.85 +++++++++*++++++++++ # peak 2948 # SUP 0.75 QD1 ILE 24 - QD1 LEU 82 # SUP 0.21 Upper HB3 PHE 13 - QD1 LEU 82 4.00 9 0.11 0.54 ++ + + + + + +* # peak 2953 # SUP 3.87 HB3 TYR 81 - QD1 LEU 82 # SUP 3.59 Upper HA TYR 81 - QD1 LEU 82 4.64 19 0.32 0.76 ++++ +++++++++++++*+ # peak 2956 # SUP 3.26 Upper QD1 LEU 82 - HA GLN 83 4.52 10 0.15 0.45 + ++ + +*+ +++ # peak 2957 # SUP 3.43 HA LYS+ 11 - QD1 LEU 82 # SUP 1.50 Upper QD2 LEU 82 - HA GLN 83 3.43 20 1.50 1.95 +++++++++++*++++++++ # peak 2967 # SUP 5.03 Upper QE PHE 9 - HB2 LEU 82 5.21 7 0.14 0.75 + + * ++ + + # peak 2968 # SUP 1.50 Upper HE3 TRP 67 - QD1 LEU 82 3.63 20 0.67 1.13 ++++++++*+++++++++++ # peak 2979 # SUP 2.44 Upper HE3 TRP 67 - QD2 LEU 82 4.18 18 0.23 0.50 +++*++++++++++ ++++ # peak 2985 # SUP 3.25 Upper HN PHE 13 - QD2 LEU 82 4.17 20 0.79 1.39 ++++++++++++++++++*+ # peak 2987 # SUP 1.98 Upper HB ILE 85 - QD1 ILE 85 3.07 14 0.09 0.15 ++++ + +++++ + +*+ # peak 3023 # SUP 5.26 Upper QG1 VAL 40 - HA ARG+ 90 3.84 17 0.19 0.50 ++++++ ++++ *++++ ++ # peak 3072 # SUP 1.62 QD1 ILE 38 - HA ARG+ 90 # SUP 1.34 HA PHE 62 - QG2 THR 64 # SUP 4.26 Upper QD1 LEU 43 - QG2 THR 91 2.98 10 0.13 0.42 ++ +++ + + * ++ # peak 3096 # SUP 2.19 Upper HN LEU 42 - QG2 THR 91 3.46 20 0.41 0.74 ++++++++*+++++++++++ # peak 3103 # SUP 4.55 QG2 THR 91 - HN TYR 93 # SUP 3.07 Upper HB ILE 85 - HB3 TYR 93 4.33 13 0.21 0.75 + +++ +++++ ++*+ # peak 3114 # SUP 2.83 Upper QD1 ILE 85 - HB2 TYR 93 4.80 9 0.11 0.39 + ++ + + + + *+ # peak 3118 # SUP 2.65 Upper HA TYR 93 - QG2 VAL 94 4.47 12 0.27 0.54 +++* + +++ ++ ++ # peak 3119 # SUP 4.92 Upper QE TYR 45 - HB VAL 94 4.42 10 0.20 0.98 ++ + ++ +* +++ # peak 3132 # SUP 1.46 Upper HB2 LEU 42 - QG2 VAL 94 4.02 6 0.07 0.24 + + * + + + # peak 3142 # SUP 3.75 HB2 LEU 82 - QG2 VAL 94 # SUP 1.71 Upper HB3 PHE 92 - QG2 VAL 94 4.28 15 0.16 0.49 +++++ + ++++++ * ++ # peak 3143 # SUP 3.73 Upper HB2 PHE 92 - QG2 VAL 94 4.99 15 0.27 0.81 ++ ++++++ *++++ ++ # peak 3144 # SUP 2.38 Upper QG2 VAL 94 - HN ILE 95 3.72 7 0.12 0.46 ++ + * + ++ # peak 3153 # SUP 7.99 Upper HB3 GLN 83 - HB ILE 95 4.60 10 0.09 0.31 + *++ + ++++ + # peak 3166 # SUP 1.50 Upper QG2 VAL 94 - HG12 ILE 95 4.84 8 0.16 0.52 +++ ++ + * + # peak 3180 # SUP 5.97 Upper QG1 VAL 7 - HG3 ARG+ 88 4.65 12 0.18 0.82 *++ ++ + ++++++ # peak 3183 # SUP 3.25 Upper QG2 ILE 95 - QD1 ILE 95 2.96 12 0.12 0.25 +++ + ++ ++ + *++ # peak 3184 # SUP 7.05 Upper QG2 VAL 94 - QD1 ILE 95 3.97 11 0.17 0.40 ++++ + +* ++ ++ # peak 3185 # SUP 8.54 Upper QE TYR 45 - HG13 ILE 95 5.18 7 0.13 0.47 + + ++ + *+ # peak 3212 # SUP 1.97 Upper QD1 ILE 95 - HN ILE 96 4.83 9 0.09 0.28 + + ++ ++ +* + # peak 3220 # SUP 6.63 Upper QD1 LEU 82 - QD1 ILE 96 4.52 7 0.09 0.26 * ++ + ++ + # peak 3233 # SUP 0.75 Upper HB ILE 96 - QD1 ILE 96 2.89 15 0.21 0.32 ++ +* ++ +++++++++ # peak 3235 # SUP 4.31 Upper HA ASN 74 - QD1 ILE 96 4.87 7 0.10 0.51 + + +* ++ + # peak 3238 # SUP 2.25 Upper QG2 ILE 96 - HB2 TYR 97 4.18 20 0.25 0.32 +++++++++++++++*++++ # peak 3246 # SUP 3.99 Upper HA LYS+ 80 - QG2 ILE 96 4.29 12 0.15 0.38 +++++ +++++ + * # peak 3248 # SUP 1.91 Upper HZ2 TRP 67 - QD1 ILE 96 5.25 20 0.38 0.83 +++++++++*++++++++++ # peak 3254 # SUP 0.59 Upper HD3 PRO 33 - QG PRO 35 4.20 6 0.33 1.26 +++ *+ + # peak 3295 # SUP 2.97 Upper HD2 PRO 33 - QG PRO 35 4.39 14 0.50 0.90 ++++++++* ++ +++ # peak 3296 # SUP 4.53 Upper HA PHE 32 - QG PRO 35 4.93 11 0.13 0.47 +++ ++++ +*+ + # peak 3299 # SUP 2.63 Upper HD1 TRP 50 - HB2 ASN 69 4.12 6 0.06 0.31 + + + ++ * # peak 53 # SUP 2.58 Upper HN TRP 50 - HD1 TRP 50 5.45 9 0.08 0.22 * ++ + ++ +++ # peak 71 # SUP 5.07 Upper QG2 ILE 85 - QE TYR 93 4.42 14 0.18 0.36 +++*+++++++ + ++ # peak 125 # SUP 0.89 Upper HN ASP- 44 - QD TYR 93 5.26 7 0.08 0.32 *+ ++ + ++ # peak 128 # SUP 6.81 Upper QG2 VAL 7 - QE TYR 31 4.35 6 0.11 0.62 + + + + +* # peak 150 # SUP 2.31 Upper QD1 ILE 95 - QE TYR 97 4.58 19 0.22 0.33 +++++ *+++++++++++++ # peak 151 # SUP 2.97 Upper HB3 PHE 84 - QD PHE 92 4.72 7 0.11 0.50 + + ++ +* + # peak 162 # SUP 0.89 Upper QD PHE 92 - QG2 VAL 94 4.88 19 0.39 0.72 ++++++++++++++ ++++* # peak 167 # SUP 2.32 Upper QD TYR 45 - HN VAL 94 4.36 18 0.43 0.84 +++++++++++++++ * ++ # peak 184 # SUP 2.93 Upper HA TYR 31 - QE TYR 31 4.35 18 0.33 1.17 ++ +++++*++++++++++ # peak 198 # SUP 4.02 HA GLU- 6 - QE TYR 31 # SUP 1.09 Upper QE TYR 97 - HN GLY 98 4.77 20 0.40 0.61 +++++++++++++++*++++ # peak 201 # SUP 2.07 Upper QE PHE 9 - QD PHE 32 4.88 20 0.51 0.86 ++++++*+++++++++++++ # peak 224 # SUP 0.75 Upper QB PHE 32 - QD PHE 36 3.92 20 0.83 1.50 *+++++++++++++++++++ # peak 250 # SUP 1.89 Upper HN LEU 26 - QD PHE 28 4.73 16 0.47 0.97 +++++++ ++ ++++ + +* # peak 281 # SUP 3.16 Upper QG2 ILE 24 - QD PHE 28 3.99 6 0.10 0.53 + + ++ * + # peak 282 # SUP 5.83 Upper HB2 PRO 25 - QD PHE 28 5.37 6 0.06 0.18 *+ + + + + # peak 284 # SUP 4.53 Upper QE PHE 9 - HN PHE 92 5.09 12 0.19 0.52 + ++ ++ + +*++++ # peak 289 # SUP 0.95 Upper QE PHE 32 - HN MET 54 5.19 15 0.20 0.44 ++* + +++++++++++ # peak 301 # SUP 0.75 Angle PSI VAL 7 141.00 161.00 20 11.67 18.02 +++++++++*++++++++++ Angle PHI GLN 8 224.00 260.00 18 11.04 17.65 ++*+++++++ + +++++++ Angle PSI LYS+ 11 131.00 159.00 6 3.32 10.92 + * ++ + + Angle PHI SER 15 286.00 306.00 7 3.67 11.43 +++ + * + + Angle PHI LYS+ 17 250.00 290.00 11 6.51 12.39 ++ ++*++ + + ++ Angle PSI LYS+ 17 320.00 0.00 12 5.33 11.79 + +++++++* + + + Angle PHI SER 19 286.00 306.00 15 6.89 11.36 +++++ ++ + +*+++++ Angle PHI SER 21 200.00 268.00 17 9.25 16.07 +*++ ++++++ +++++++ Angle PHI ILE 24 247.00 301.00 7 4.20 14.04 + ++ * + + + Angle PSI ILE 24 110.00 132.00 20 16.29 30.77 +++*++++++++++++++++ Angle PHI LEU 26 286.00 310.00 11 5.33 10.95 + + + + ++++*+ + Angle PHI PHE 28 272.00 306.00 14 6.69 11.27 +++ + *+ + +++++++ Angle PSI PHE 28 309.00 339.00 11 4.80 10.35 + ++ ++ + *+ + ++ Angle PHI ASN 29 284.00 304.00 11 4.75 9.25 ++ * + ++++ + ++ Angle PSI ASN 29 314.00 336.00 11 7.10 18.88 + ++ * +++ ++ + + Angle PHI GLU- 30 281.00 305.00 6 3.78 11.95 + * ++ + + Angle PHI TYR 31 253.00 291.00 8 4.76 15.70 ++ ++ + * ++ Angle PSI TYR 31 333.00 9.00 17 11.61 22.86 +++++ ++ +* ++++++++ Angle PSI PRO 33 137.00 161.00 20 80.66 96.19 ++++++*+++++++++++++ Angle PHI ALA 34 211.00 263.00 20 97.33 116.21 ++++++++++++++*+++++ Angle PSI ALA 34 132.00 160.00 20 128.92 132.68 ++++++++++++++++++*+ Angle PSI PRO 35 131.00 155.00 20 110.48 114.78 ++++++++*+++++++++++ Angle PHI PHE 36 224.00 290.00 20 65.07 70.87 ++++++++++++*+++++++ Angle PSI PHE 36 109.00 147.00 20 41.91 43.68 ++++++++++*+++++++++ Angle PSI PRO 37 137.00 159.00 7 3.92 10.34 *++ + + ++ Angle PHI THR 39 206.00 248.00 20 18.79 23.04 +++++++*++++++++++++ Angle PSI THR 39 152.00 178.00 9 4.95 11.43 + +++*++ + + Angle PSI VAL 40 140.00 162.00 20 17.96 23.13 +++++++++++++*++++++ Angle PHI ASP- 41 218.00 250.00 20 13.84 20.11 ++*+++++++++++++++++ Angle PSI ASP- 41 126.00 160.00 7 3.93 11.53 + + *+ ++ + Angle PSI SER 49 137.00 161.00 18 6.35 8.85 ++++ ++++++*++++++ + Angle PHI MET 54 223.00 249.00 10 4.76 8.47 + + + *+ +++++ Angle PHI GLU- 59 249.00 269.00 15 5.59 8.05 +++ ++ +*++ +++ +++ Angle PSI VAL 61 122.00 148.00 14 6.17 22.06 ++ ++++ ++++ +* ++ Angle PHI PHE 62 219.00 251.00 17 6.82 10.82 ++++++++*+++++ + + + Angle PSI PHE 62 133.00 161.00 6 4.18 9.73 + + * ++ + Angle PHI LEU 63 258.00 278.00 8 3.95 7.58 * +++ + + ++ Angle PSI LEU 63 104.00 142.00 7 3.59 7.91 + + + ++ *+ Angle PHI VAL 65 277.00 303.00 9 5.33 12.36 ++++ + ++ +* Angle PSI VAL 65 123.00 143.00 11 5.83 10.47 ++++* ++ + +++ Angle PHI TRP 67 288.00 308.00 6 3.42 6.78 + +* + + + Angle PSI ASP- 73 321.00 341.00 9 5.20 8.93 + ++ * ++ +++ Angle PHI ASN 74 255.00 275.00 7 3.94 7.50 + + +++* + Angle PSI ASN 74 340.00 14.00 7 3.97 12.01 +*+ + +++ Angle PSI LEU 76 7.00 49.00 10 5.84 13.42 + * ++++ +++ + Angle PHI ASP- 78 273.00 307.00 12 6.05 11.47 + ++ +++++++ * + Angle PSI LYS+ 80 135.00 163.00 17 8.41 19.73 ++ +++ ++++++++++*+ Angle PHI LEU 82 225.00 249.00 6 3.86 11.49 ++ ++* + Angle PSI GLN 83 125.00 145.00 16 12.33 25.69 + ++*++++++++++ + + Angle PSI PHE 84 118.00 138.00 9 3.61 11.59 + ++ ++ + ++* Angle PSI ILE 85 116.00 136.00 7 6.40 27.77 +++ *+ + + Angle PHI TYR 86 233.00 253.00 13 7.13 14.12 +++ + +*++ +++++ Angle PSI ARG+ 90 109.00 147.00 20 16.63 26.53 ++++++++++++*+++++++ Angle PHI THR 91 224.00 256.00 20 14.99 24.00 *+++++++++++++++++++ Angle PSI THR 91 118.00 140.00 9 4.24 11.65 ++ + ++ * + ++ Angle PHI TYR 93 236.00 268.00 9 3.81 13.97 + ++ + ++ + + * Angle PHI VAL 94 223.00 261.00 8 3.87 12.88 + + + ++ ++ * Angle PSI ILE 95 117.00 143.00 20 18.24 26.51 ++++++++++*+++++++++ 237 violated distance constraints. 58 violated angle constraints. RMSDs for residues 5..95: Average backbone RMSD to mean : 0.63 +/- 0.12 A (0.41..0.83 A) Average heavy atom RMSD to mean : 1.31 +/- 0.13 A (1.06..1.50 A)