Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 111.97 183 70.5 1.12 39 34.9 0.51 43 980.6125.55 2 112.13 171 68.5 1.17 40 37.3 0.54 39 934.3128.59 3 112.36 188 70.1 1.15 46 37.3 0.52 40 944.1127.86 4 112.31 172 67.5 1.18 44 39.6 0.64 38 905.5126.70 5 113.47 190 68.7 1.04 44 36.4 0.65 40 968.1126.81 6 114.05 190 71.5 1.12 46 38.1 0.61 38 936.4126.58 7 114.51 190 71.4 1.16 38 34.9 0.56 46 1002.4128.04 8 114.69 188 69.8 1.36 39 38.0 0.59 37 957.2126.84 9 115.00 180 67.5 1.27 45 38.7 0.59 45 981.4127.07 10 115.25 194 74.5 1.07 47 37.9 0.71 35 913.4126.10 11 115.47 184 70.8 1.15 47 39.7 0.75 31 904.1125.93 12 115.50 192 71.5 1.13 45 37.7 0.56 42 996.7128.01 13 115.79 186 73.1 1.11 41 40.3 0.60 35 895.4127.32 14 116.01 184 73.8 1.26 34 39.5 0.51 39 922.8128.46 15 116.09 202 74.7 1.02 47 37.9 0.54 38 964.7127.20 16 116.47 190 73.0 1.19 34 34.6 0.52 43 1033.4127.09 17 116.47 194 73.5 1.06 37 37.8 0.53 37 938.7128.41 18 117.14 183 73.4 1.21 46 39.2 0.56 40 943.4127.27 19 117.44 190 72.2 1.07 49 41.0 0.64 42 970.4126.30 20 117.45 187 73.7 1.25 46 38.6 0.72 39 943.5127.51 Ave 114.98 187 71.5 1.16 43 38.0 0.59 39 951.8127.18 +/- 1.72 7 2.2 0.08 4 1.7 0.07 3 35.0 0.84 Min 111.97 171 67.5 1.02 34 34.6 0.51 31 895.4125.55 Max 117.45 202 74.7 1.36 49 41.0 0.75 46 1033.4128.59 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 GLU- 6 - QG GLU- 6 3.73 7 0.05 0.24 ++ * + + ++ # peak 687 # SUP 4.02 Upper HN PHE 9 - QE LYS+ 11 5.17 15 0.26 0.70 +++ +++++++ +++ *+ # peak 745 # SUP 0.91 Upper QB SER 15 - HN SER 19 5.05 7 0.09 0.36 + ++ * + ++ # peak 897 # SUP 2.96 Upper HN SER 19 - HB3 LYS+ 20 4.96 16 0.28 0.53 ++++++*++ +++ ++ ++ # peak 900 # SUP 3.54 Upper HG3 LYS+ 17 - HN LYS+ 20 4.46 16 0.25 0.60 + + ++++++*+ ++++ ++ # peak 912 # SUP 1.54 Upper HN SER 21 - HB2 LEU 63 5.02 9 0.17 0.76 + +++ ++ *++ # peak 928 # SUP 1.87 Upper HN LEU 22 - HA THR 64 5.38 12 0.16 0.42 ++++++ ++++ + * # peak 937 # SUP 3.36 Upper HN GLU- 23 - QD1 LEU 82 4.98 13 0.21 0.91 +++++ ++ ++ + ++* # peak 962 # SUP 1.50 Upper HD3 PRO 25 - HN LEU 26 4.71 20 0.78 0.80 ++++++++*+++++++++++ # peak 983 # SUP 4.42 Upper HG LEU 26 - HN GLY 27 4.84 8 0.09 0.28 + + + + ++ + * # peak 994 # SUP 4.97 Upper HN ALA 34 - HA PRO 37 3.99 20 0.19 0.27 +*++++++++++++++++++ # peak 1056 # SUP 0.75 Upper QB PHE 32 - HN PHE 36 3.98 20 0.91 0.99 +++++++++++++++++++* # peak 1065 # SUP 1.46 Upper HN LEU 42 - QG2 THR 91 5.13 8 0.09 0.36 + + + + * + + + # peak 1115 # SUP 4.51 Upper HN LEU 43 - QG2 VAL 52 4.87 18 0.23 0.43 +++++++++ +*++ +++++ # peak 1129 # SUP 1.29 Upper HN SER 46 - HN ARG+ 48 4.59 8 0.11 0.31 + +* + + + ++ # peak 1146 # SUP 1.22 Upper HE1 TRP 50 - HA ASP- 73 5.36 14 0.19 0.52 ++++ ++++++*+ ++ # peak 1180 # SUP 0.75 Upper HN LYS+ 55 - HA THR 64 5.16 19 0.32 0.65 ++++++*++++++++++ ++ # peak 1216 # SUP 2.55 Upper HN LYS+ 56 - HD2 LYS+ 56 4.34 13 0.12 0.34 + + ++ ++ ++++ * ++ # peak 1231 # SUP 7.50 Upper HN ARG+ 57 - HA LYS+ 60 4.62 19 0.37 0.52 *++++++++++++++++ ++ # peak 1242 # SUP 1.81 Upper HB3 LYS+ 55 - HN ARG+ 57 4.41 20 0.54 0.73 +++++++++++++*++++++ # peak 1243 # SUP 2.68 Upper HA ASN 69 - HN ASP- 73 4.75 8 0.09 0.28 + + ++ + ++ * # peak 1448 # SUP 2.13 Upper HN ASN 74 - QD1 ILE 96 5.13 8 0.07 0.37 + ++ + + *+ + # peak 1464 # SUP 2.25 Upper HN ASN 75 - HG LEU 76 5.50 8 0.23 0.71 + ++ + *+ ++ # peak 1472 # SUP 5.08 Upper HN ILE 14 - HN ASP- 78 5.09 19 0.29 0.50 * ++++++++++++++++++ # peak 1497 # SUP 2.07 Upper QG2 ILE 14 - HN ASP- 78 4.38 12 0.18 0.51 + ++++ +++ + *++ # peak 1520 # SUP 3.65 Upper HN TYR 81 - HG LEU 82 4.62 20 0.49 0.64 +++++++++++++++*++++ # peak 1540 # SUP 3.81 Upper HN PHE 13 - HN TYR 81 5.36 9 0.10 0.36 ++++ + *+ + + # peak 1549 # SUP 2.62 Upper QB MET 10 - HN PHE 84 4.45 12 0.20 0.49 ++*++ ++ +++ + + # peak 1566 # SUP 1.80 Upper HG2 ARG+ 88 - HN ASP- 89 5.09 11 0.22 0.86 + +++ ++ ++ +*+ # peak 1616 # SUP 4.94 Upper HN ASP- 89 - HN THR 91 4.81 10 0.14 0.46 + ++ +*++ + + + # peak 1620 # SUP 5.57 Upper HB3 ASP- 89 - HN THR 91 4.98 18 0.26 0.40 ++++++ ++++++++*+++ # peak 1646 # SUP 3.62 Upper HB ILE 85 - HN TYR 93 4.63 20 0.76 1.26 +++++++++++++*++++++ # peak 1656 # SUP 2.25 Upper HG LEU 42 - HN TYR 93 5.50 12 0.18 0.42 ++ +++ + *+ ++++ # peak 1657 # SUP 3.41 Upper HB3 LEU 42 - HN TYR 93 5.50 10 0.08 0.24 ++ ++++ + * + + # peak 1658 # SUP 3.17 Upper QE TYR 93 - HN VAL 94 5.16 20 0.42 0.63 ++++++*+++++++++++++ # peak 1663 # SUP 4.27 Upper HB3 PHE 92 - HN VAL 94 4.74 19 0.44 0.69 +++++++++++*++++ +++ # peak 1665 # SUP 3.82 Upper HE1 TRP 50 - HN ASP- 73 5.23 10 0.15 0.48 ++ + + *+ ++ + + # peak 1707 # SUP 0.75 Upper HA LYS+ 11 - QD LYS+ 11 3.90 10 0.19 0.59 * ++ ++ ++ + + + # peak 106 # SUP 4.62 Upper HA LYS+ 17 - QD LYS+ 17 3.87 8 0.08 0.33 + * + + + ++ + # peak 209 # SUP 5.57 Upper HB2 LEU 22 - QD2 LEU 22 2.40 7 0.07 0.23 + * + ++ ++ # peak 657 # SUP 5.68 Upper HA LEU 22 - QD1 LEU 22 3.85 10 0.08 0.21 + ++++ + + + + * # peak 673 # SUP 6.26 Upper QG2 ILE 24 - QD1 ILE 24 2.86 13 0.16 0.32 * ++++++++ + ++ + # peak 1086 # SUP 7.31 Upper QB ALA 34 - HB3 PRO 37 3.97 20 1.04 1.12 *+++++++++++++++++++ # peak 1480 # SUP 2.25 Upper HA THR 64 - QG1 VAL 65 3.49 20 0.47 0.76 *+++++++++++++++++++ # peak 1500 # SUP 3.49 Upper QG2 VAL 52 - HA2 GLY 66 4.76 8 0.13 0.49 + + + + *++ + # peak 1511 # SUP 2.40 Upper QG2 VAL 7 - HG2 ARG+ 88 4.40 11 0.17 0.50 + +* ++++++ ++ # peak 1514 # SUP 3.24 Upper QG2 VAL 7 - HG3 ARG+ 88 4.53 9 0.12 0.36 ++++ * +++ + # peak 1515 # SUP 5.03 Upper HA GLN 8 - QG2 ILE 85 4.58 9 0.12 0.65 ++ + ++ ++ +* # peak 1516 # SUP 4.71 Upper HB2 GLN 8 - QG2 ILE 85 4.58 12 0.18 0.45 ++*++ + ++ ++++ # peak 1517 # SUP 5.89 Upper QG1 VAL 7 - HB3 TYR 86 4.21 13 0.29 0.59 + +* + +++++ + + + + # peak 1523 # SUP 1.50 Upper HB VAL 7 - HE ARG+ 90 4.58 9 0.14 0.58 ++ + + + +++ * # peak 1532 # SUP 1.50 Upper QG2 VAL 7 - HE ARG+ 90 3.91 7 0.08 0.55 + + ++ + *+ # peak 1539 # SUP 1.50 Upper QG2 VAL 7 - HN GLN 8 4.31 6 0.06 0.16 + ++* ++ # peak 1542 # SUP 6.11 Upper QG1 VAL 7 - HE ARG+ 90 3.95 14 0.29 1.00 ++ ++ +++++++ + *+ # peak 1545 # SUP 1.50 Upper QG GLN 8 - HN PHE 9 4.15 14 0.16 0.31 +++ + ++++ *++ +++ # peak 1558 # SUP 3.11 Upper HG3 MET 10 - QE TYR 97 4.31 17 0.19 0.36 ++ ++ +++ ++*+++++++ # peak 1569 # SUP 0.75 Upper HB2 LYS+ 11 - QD1 LEU 82 4.54 8 0.09 0.44 + +*++ ++ + # peak 1595 # SUP 0.75 Upper QE LYS+ 11 - QD PRO 12 4.03 19 0.48 0.77 + +++++++*++++++++++ # peak 1596 # SUP 4.90 Upper QG PRO 12 - HN PHE 13 4.74 9 0.09 0.16 + + + ++ ++ + * # peak 1611 # SUP 3.86 Upper QG2 ILE 14 - HA LYS+ 17 4.23 10 0.10 0.23 + + + + *+ ++ ++ # peak 1638 # SUP 3.05 Upper QD1 ILE 14 - QE LYS+ 17 4.16 7 0.07 0.15 *+ + ++ + + # peak 1651 # SUP 2.31 Upper QD1 ILE 14 - HN LYS+ 17 4.36 18 0.35 0.51 + ++++++++++*+++++ + # peak 1653 # SUP 6.50 Upper QB SER 15 - HN LYS+ 17 4.27 20 0.44 0.77 +++++++++*++++++++++ # peak 1684 # SUP 6.84 Upper HN LYS+ 17 - HG2 LYS+ 17 4.27 9 0.16 0.48 + ++++ + + + * # peak 1698 # SUP 9.26 Upper HN LYS+ 17 - HB2 SER 18 4.30 9 0.11 0.40 * + +++ ++ + + # peak 1709 # SUP 5.37 Upper HB2 SER 21 - HA THR 64 4.20 10 0.09 0.18 + +++++ +++ * # peak 1716 # SUP 1.50 Upper HB3 SER 21 - HA THR 64 4.58 8 0.07 0.14 + + +++ +* + # peak 1718 # SUP 1.50 Upper QE LYS+ 11 - HG LEU 22 5.18 11 0.13 0.41 +++ ++ *+ ++ + + # peak 1736 # SUP 1.95 Upper HG2 ARG+ 53 - QD2 LEU 63 3.53 20 0.33 0.50 ++++++++++++++++*+++ # peak 1750 # SUP 4.33 Upper QE LYS+ 11 - QD2 LEU 22 3.67 11 0.20 0.70 ++ +++ ++ ++ *+ # peak 1753 # SUP 3.21 Upper QD2 LEU 63 - HA THR 64 4.25 19 0.36 0.53 ++++++++++*+ +++++++ # peak 1767 # SUP 3.94 Upper HG2 GLU- 23 - QG2 ILE 24 4.42 20 0.50 0.58 +++++*++++++++++++++ # peak 1804 # SUP 3.33 Upper HG12 ILE 24 - HD3 PRO 25 3.87 11 0.16 0.35 + +++*++++ + + # peak 1816 # SUP 5.46 Upper QD1 ILE 24 - HD2 PRO 25 4.33 20 0.52 0.67 +++++*++++++++++++++ # peak 1819 # SUP 5.98 Upper HN ILE 24 - HG12 ILE 24 4.33 17 0.22 0.44 ++++++ ++++ +++++* + # peak 1828 # SUP 6.87 Upper QD PHE 9 - HD2 PRO 25 4.95 7 0.10 0.65 + ++++ +* # peak 1840 # SUP 0.75 Upper HB2 SER 18 - HA SER 19 3.90 20 0.33 0.50 ++++++++++++++++*+++ # peak 1841 # SUP 2.56 Upper HN ILE 24 - HA PRO 25 4.31 20 0.64 0.69 ++++++*+++++++++++++ # peak 1844 # SUP 4.72 Upper HA LEU 26 - HG LEU 26 3.36 12 0.23 0.39 + + ++ + +* + ++ ++ # peak 1864 # SUP 3.96 Upper QD1 LEU 26 - HB2 GLU- 59 3.81 13 0.12 0.31 + + ++ ++++ ++ + *+ # peak 1871 # SUP 3.34 Upper HB2 PRO 25 - QD1 LEU 26 3.68 20 0.45 0.66 ++++++++++++++*+++++ # peak 1872 # SUP 4.33 Upper QD1 LEU 26 - HN LYS+ 60 4.37 14 0.15 0.43 +++++ ++++ ++ + * + # peak 1884 # SUP 3.67 Upper HB2 TYR 81 - HG LEU 82 4.68 10 0.12 0.43 ++ + + ++ *+ ++ # peak 1903 # SUP 4.11 Upper QG2 ILE 24 - HB3 PHE 28 4.52 7 0.09 0.33 + ++*+ ++ # peak 1904 # SUP 2.25 Upper QB ALA 34 - QG PRO 37 4.36 20 0.30 0.42 *+++++++++++++++++++ # peak 1938 # SUP 2.25 Upper HN PHE 36 - HB2 PRO 37 4.33 20 1.01 1.04 *+++++++++++++++++++ # peak 1953 # SUP 3.91 Upper HN PHE 36 - HB3 PRO 37 4.09 20 0.28 0.30 ++++++++++++++++*+++ # peak 1955 # SUP 3.91 Upper HG2 PRO 33 - HD3 PRO 35 3.97 9 0.28 0.64 * ++ ++++ + + # peak 1958 # SUP 4.41 Upper HB3 PRO 33 - HD3 PRO 35 3.80 18 0.52 1.03 + ++*++++++++ ++++++ # peak 1959 # SUP 4.18 Upper HA ALA 34 - HD3 PRO 35 3.89 11 0.09 0.16 ++* + +++ +++ + # peak 1962 # SUP 3.24 Upper HB3 PRO 33 - HD2 PRO 35 3.99 11 0.42 0.80 +++ * +++ +++ + # peak 1968 # SUP 3.23 Upper HN TYR 31 - HA PHE 32 4.42 18 0.20 0.46 ++++++++++++++ +*++ # peak 1991 # SUP 3.67 Upper HA PRO 33 - HN THR 39 4.60 20 0.33 0.44 ++++*+++++++++++++++ # peak 2000 # SUP 2.00 Upper HB2 PRO 33 - HN THR 39 5.03 20 0.28 0.40 +++*++++++++++++++++ # peak 2004 # SUP 2.57 Upper HB2 PRO 33 - HA ALA 34 4.70 20 0.57 0.57 +++*++++++++++++++++ # peak 2005 # SUP 3.04 Upper HB3 PRO 33 - QG1 VAL 40 4.12 14 0.13 0.23 + ++*+ ++++ +++ ++ # peak 2011 # SUP 3.08 Upper HB3 PRO 33 - HE2 LYS+ 56 4.31 6 0.09 0.36 +*+ +++ # peak 2013 # SUP 2.93 Upper HG2 PRO 33 - HD2 PRO 35 3.76 11 0.42 0.77 ++* + +++ +++ + # peak 2020 # SUP 3.48 Upper HG2 PRO 33 - HA LYS+ 55 4.24 16 0.25 0.45 + +++++++++ +++ ++* # peak 2024 # SUP 2.25 Upper HB3 PRO 33 - HN ILE 38 4.62 20 0.81 0.94 +*++++++++++++++++++ # peak 2027 # SUP 1.50 Upper QG2 ILE 38 - QD1 ILE 38 2.40 14 0.21 0.44 +* ++++++++ + +++ # peak 2038 # SUP 6.70 Upper HA ILE 38 - QD1 ILE 38 3.69 20 0.35 0.40 +++++++*++++++++++++ # peak 2056 # SUP 6.23 Upper QG2 ILE 38 - HA THR 39 4.73 18 0.67 0.97 +++ ++++*+++ +++++++ # peak 2067 # SUP 4.79 Upper QD1 ILE 38 - HA THR 39 4.61 8 0.20 0.75 + * + + + + + + # peak 2069 # SUP 5.14 Upper HN ILE 38 - HB ILE 38 3.66 17 0.20 0.31 +++ +++++++++ ++++* # peak 2086 # SUP 6.00 Upper QG2 ILE 38 - HN THR 39 3.92 14 0.11 0.21 +* ++++++++ + +++ # peak 2087 # SUP 7.31 Upper HN ILE 38 - QG2 ILE 38 3.64 9 0.08 0.20 *+ ++++ + + + # peak 2088 # SUP 6.30 Upper HN ILE 38 - HG13 ILE 38 4.00 6 0.17 0.98 +* ++ + + # peak 2093 # SUP 6.00 Upper HG2 PRO 33 - QG1 VAL 40 3.51 20 0.63 0.77 ++++*+++++++++++++++ # peak 2103 # SUP 2.94 Upper QG2 VAL 40 - HG2 ARG+ 53 3.76 20 0.45 0.77 ++++++*+++++++++++++ # peak 2105 # SUP 0.89 Upper HA THR 39 - QG2 VAL 40 4.11 16 0.55 1.19 ++++ ++++ + +++* +++ # peak 2109 # SUP 4.31 Upper HA THR 39 - QG1 VAL 40 3.43 8 0.17 0.53 ++ *+ + + + + # peak 2114 # SUP 4.47 Upper QE PHE 32 - QG1 VAL 40 3.61 12 0.15 0.51 * + ++++++ +++ + # peak 2133 # SUP 3.29 Upper QG1 VAL 40 - HN ASP- 41 3.91 12 0.27 0.49 + ++ +++++* + + + # peak 2134 # SUP 4.50 Upper QE PHE 32 - QG2 VAL 40 3.85 11 0.18 0.49 + + + +*+ ++ ++ + # peak 2136 # SUP 0.74 Upper QG2 VAL 40 - QD PHE 92 3.86 19 0.30 0.59 ++++++++++++*++++++ # peak 2137 # SUP 0.75 Upper QG2 VAL 40 - HN VAL 52 4.26 8 0.09 0.31 + + * +++ + + # peak 2140 # SUP 1.06 Upper QD1 LEU 42 - QD2 LEU 43 3.63 20 0.70 1.04 ++++++++++++*+++++++ # peak 2165 # SUP 5.91 Upper QD2 LEU 42 - QD1 LEU 76 3.37 20 0.45 0.71 ++*+++++++++++++++++ # peak 2175 # SUP 1.49 Upper QD2 LEU 42 - QG2 VAL 52 3.43 18 0.30 0.55 + +++++++*+ ++++++++ # peak 2176 # SUP 2.18 Upper HN LEU 42 - HG LEU 42 4.50 9 0.22 0.63 *+ + + ++ ++ + # peak 2192 # SUP 6.37 Upper QD2 LEU 42 - QD TYR 93 4.35 11 0.23 0.57 ++ + + + ++ + *++ # peak 2202 # SUP 6.79 Upper QD2 LEU 42 - QD PHE 92 3.75 6 0.08 0.44 + + * + + + # peak 2204 # SUP 9.10 Upper HA LEU 42 - HG LEU 43 4.88 8 0.12 0.32 ++ ++ * + + + # peak 2233 # SUP 6.70 Upper HB3 ASP- 41 - QD1 LEU 43 3.56 13 0.15 0.40 ++ + *++ + + ++++ + # peak 2236 # SUP 3.09 Upper HA LEU 42 - QD1 LEU 43 3.93 12 0.54 1.07 ++ ++* + ++ +++ + # peak 2239 # SUP 8.15 Upper HA LEU 43 - QD1 LEU 43 3.81 12 0.14 0.29 ++ +++ + ++ ++* + # peak 2240 # SUP 6.30 Upper QD1 LEU 43 - HN ASP- 44 4.07 14 0.19 0.33 +* +++ ++ ++ +++ ++ # peak 2251 # SUP 6.00 Upper QD2 LEU 43 - QE TYR 93 4.03 19 0.34 0.50 +++++++*+ ++++++++++ # peak 2255 # SUP 3.86 Upper QD2 LEU 43 - QD TYR 93 4.45 7 0.09 0.27 ++ + ++* + # peak 2256 # SUP 6.44 Upper HN LEU 42 - HG LEU 43 4.11 19 0.68 1.36 +++++++*+ ++++++++++ # peak 2263 # SUP 5.28 Upper QD TYR 31 - HD3 ARG+ 88 4.89 6 0.08 0.27 + + * + ++ # peak 2292 # SUP 0.75 Upper QB SER 49 - HB3 TRP 50 3.99 20 0.79 0.95 ++++++++++++*+++++++ # peak 2330 # SUP 3.52 Upper QG1 VAL 52 - HN VAL 65 4.31 20 0.48 0.76 ++++++++*+++++++++++ # peak 2371 # SUP 0.75 Upper QG2 VAL 52 - HN ARG+ 53 4.01 8 0.09 0.25 + * ++ +++ + # peak 2374 # SUP 4.75 Upper QG1 VAL 52 - HE3 TRP 67 3.87 20 0.36 0.59 +++++++++++*++++++++ # peak 2378 # SUP 4.75 Upper HA THR 51 - QG1 VAL 52 4.39 20 0.91 1.03 +++++++++++++++++++* # peak 2381 # SUP 4.10 Upper HA TRP 50 - QG2 VAL 52 4.41 17 0.40 0.73 +++++* +++ +++++++ + # peak 2396 # SUP 1.31 Upper QG1 VAL 52 - HA THR 64 4.14 20 0.64 0.78 ++++++++*+++++++++++ # peak 2397 # SUP 2.37 Upper QG1 VAL 52 - HG2 ARG+ 53 3.88 19 0.54 0.89 ++++++ +*+++++++++++ # peak 2403 # SUP 3.45 Upper HB VAL 52 - QD2 LEU 63 4.24 11 0.10 0.26 +++*++ + +++ + # peak 2409 # SUP 2.18 Upper QE MET 54 - QD2 LEU 63 3.27 20 0.71 0.96 ++++++*+++++++++++++ # peak 2431 # SUP 4.69 Upper QE MET 54 - QG1 VAL 61 2.98 6 0.08 0.36 * + + + + + # peak 2432 # SUP 4.96 Upper QE MET 54 - HG3 LYS+ 56 2.84 16 0.27 0.55 + ++++++++++*+ + ++ # peak 2434 # SUP 5.16 Upper HA PRO 33 - QE MET 54 4.38 20 0.37 0.75 +++++++++++++++*++++ # peak 2442 # SUP 4.66 Upper QB MET 54 - QG2 VAL 61 4.08 10 0.18 0.65 +++ + +++ +* + # peak 2458 # SUP 2.43 Upper HB3 LYS+ 55 - HG3 LYS+ 56 4.14 20 0.52 0.67 +++++++++++++++*++++ # peak 2485 # SUP 6.02 Upper QG LYS+ 55 - HG3 LYS+ 56 3.78 20 0.31 0.91 ++++++++++++++*+++++ # peak 2492 # SUP 7.10 Upper HN LYS+ 55 - HG3 LYS+ 56 4.16 20 0.48 0.70 ++++++++++*+++++++++ # peak 2526 # SUP 6.72 Upper HG2 LYS+ 56 - HN ARG+ 57 4.70 20 0.68 0.85 ++++++++++++++++*+++ # peak 2528 # SUP 4.63 Upper HD2 LYS+ 56 - QG2 VAL 61 3.84 11 0.11 0.26 +++ ++++ ++ +* # peak 2543 # SUP 4.56 Upper QD2 LEU 26 - HB3 GLU- 59 3.83 13 0.13 0.24 ++ ++ +++ *++ + ++ # peak 2587 # SUP 2.07 Upper QD1 ILE 24 - QG2 VAL 61 3.88 20 0.39 0.61 +++++++++++++++*++++ # peak 2606 # SUP 2.87 Upper HG12 ILE 24 - QG1 VAL 61 3.52 19 0.22 0.38 ++++++++++++++++*++ # peak 2610 # SUP 0.75 Upper QG2 VAL 61 - QD PHE 62 3.57 13 0.19 0.48 + + + +++ ++ +*+++ # peak 2628 # SUP 3.39 Upper HN LYS+ 55 - QG2 VAL 61 3.95 10 0.13 0.44 * + + +++ ++ ++ # peak 2634 # SUP 9.09 Upper QG1 VAL 61 - QD PHE 62 3.52 20 0.53 0.91 ++++++++++++++++*+++ # peak 2636 # SUP 4.06 Upper HN LYS+ 55 - QG1 VAL 61 4.09 10 0.18 0.78 + ++ + +++* ++ # peak 2640 # SUP 6.21 Upper HB2 GLU- 23 - QB PHE 62 4.69 13 0.15 0.41 +++ +++++ ++ *+ + # peak 2648 # SUP 0.02 Upper HA VAL 52 - QD1 LEU 63 4.85 17 0.30 0.58 ++++*++++++++++ ++ # peak 2662 # SUP 3.40 Upper QG1 VAL 52 - HG LEU 63 3.26 9 0.19 0.62 + + ++ ++ +*+ # peak 2669 # SUP 3.24 Upper QB PHE 62 - QD2 LEU 63 4.71 20 0.52 0.72 +++++++++++++++++*++ # peak 2680 # SUP 4.72 Upper HN LEU 63 - QD2 LEU 63 3.79 6 0.08 0.23 + + +++ * # peak 2690 # SUP 7.53 Upper QB PHE 62 - QG2 THR 64 3.66 20 0.38 0.69 +++++++++++++++++*++ # peak 2692 # SUP 2.55 Upper QD PHE 62 - QG2 THR 64 4.89 19 0.41 0.64 +++++++++++++*+++ ++ # peak 2698 # SUP 1.27 Upper HN ARG+ 53 - QG2 THR 64 4.10 12 0.11 0.22 + ++ + + +* ++ ++ + # peak 2700 # SUP 0.54 Upper HN LEU 63 - QG2 THR 64 4.15 20 0.65 0.87 +++++++++++*++++++++ # peak 2701 # SUP 5.16 Upper QG1 VAL 65 - HN GLU- 68 4.62 20 0.68 1.11 ++++++++++++*+++++++ # peak 2719 # SUP 1.97 Upper QG2 VAL 65 - HN GLU- 68 3.79 20 0.30 0.50 ++++++++++*+++++++++ # peak 2722 # SUP 2.49 Upper HG3 GLU- 68 - HG3 LYS+ 72 4.84 7 0.06 0.19 ++ + + + + * # peak 2734 # SUP 1.50 Upper QB GLU- 68 - HG3 LYS+ 72 4.30 9 0.11 0.28 ++ + ++ + *++ # peak 2745 # SUP 4.61 Upper HA VAL 71 - QD2 LEU 82 4.26 18 0.31 0.54 +++++++++ + ++*+++++ # peak 2771 # SUP 0.75 Upper QB GLU- 68 - QG2 VAL 71 4.32 10 0.09 0.30 ++ + + + + +*++ # peak 2779 # SUP 3.86 Upper QG2 VAL 71 - HN LEU 76 3.49 20 0.50 0.77 ++++++++++++*+++++++ # peak 2799 # SUP 4.32 Upper HB2 ASN 74 - HG LEU 76 4.68 8 0.14 0.54 + ++ + ++ *+ # peak 2833 # SUP 2.09 Upper QD2 LEU 76 - QG2 ILE 96 2.96 13 0.21 0.71 ++++++*+ + + + ++ # peak 2863 # SUP 2.24 Upper QD2 LEU 76 - HG LEU 82 3.83 8 0.08 0.31 + + + + *+++ # peak 2868 # SUP 1.50 Upper QD2 LEU 76 - HB3 ASN 100 4.26 13 0.14 0.25 *++++ ++++ + + ++ # peak 2870 # SUP 0.75 Upper QG2 VAL 71 - QD1 LEU 76 3.15 6 0.06 0.24 + ++ ++ * # peak 2874 # SUP 6.30 Upper HG LEU 42 - QD1 LEU 76 4.48 19 0.43 0.74 +++++++++ +*++++++++ # peak 2879 # SUP 1.49 Upper HG LEU 76 - HN GLU- 77 5.29 8 0.06 0.16 + ++ * ++ ++ # peak 2892 # SUP 6.44 Upper HN LEU 76 - HG LEU 76 4.08 8 0.10 0.41 + ++ + *+ ++ # peak 2893 # SUP 7.99 Upper HN LEU 76 - QD1 LEU 76 3.77 12 0.28 0.57 +*+ ++ ++++ ++ + # peak 2899 # SUP 7.29 Upper HA GLU- 77 - QB ASP- 78 4.21 8 0.11 0.23 + ++ *+ ++ + # peak 2914 # SUP 3.36 Upper HB2 GLU- 77 - QB ASP- 78 4.49 6 0.05 0.22 * + + ++ + # peak 2925 # SUP 3.24 Upper HB2 GLU- 77 - QG LYS+ 80 4.31 13 0.16 0.41 + +++++ + +* ++ ++ # peak 2929 # SUP 2.29 Upper QG1 VAL 71 - QD1 LEU 82 3.32 20 0.50 1.04 +++++++++*++++++++++ # peak 2948 # SUP 0.75 Upper QE PHE 9 - HB2 LEU 82 5.28 13 0.21 0.50 + +++ ++++++*+ + # peak 2968 # SUP 0.75 Upper HE3 TRP 67 - QD1 LEU 82 3.68 18 0.34 0.88 +++++++++++ ++*++++ # peak 2979 # SUP 2.44 Upper HE3 TRP 67 - QD2 LEU 82 4.23 15 0.25 0.58 ++++++ +++++++ + * # peak 2985 # SUP 3.25 Upper HN PHE 13 - QD2 LEU 82 4.22 19 0.38 0.60 ++++++++++ ++*++++++ # peak 2987 # SUP 1.46 Upper HN LYS+ 11 - QD2 LEU 82 4.83 20 0.47 0.71 +++++++++++++++++++* # peak 2989 # SUP 2.22 Upper HB2 PHE 84 - QD PHE 92 4.83 6 0.07 0.41 *+ ++ ++ # peak 2996 # SUP 0.75 Upper HN ILE 85 - HG13 ILE 85 4.39 8 0.08 0.26 + ++ + * + + + # peak 3032 # SUP 5.13 Upper HD2 ARG+ 88 - HN ASP- 89 4.70 10 0.13 0.35 ++ +++ *+ + + + # peak 3065 # SUP 5.08 Upper QD1 ILE 38 - HA ARG+ 90 3.89 10 0.11 0.33 ++ + + ++ * + ++ # peak 3072 # SUP 1.77 Upper HG LEU 43 - HA TYR 93 4.65 9 0.41 1.21 ++ ++++ + * + # peak 3120 # SUP 3.27 Upper QE TYR 45 - HB VAL 94 4.47 14 0.21 0.82 +++ + + ++ ++++*++ # peak 3132 # SUP 1.46 Upper HB3 LEU 42 - QG2 VAL 94 3.64 20 0.51 0.89 ++++++++++*+++++++++ # peak 3141 # SUP 4.62 Upper HB2 PHE 92 - QG2 VAL 94 5.05 8 0.12 0.51 + + + + ++* + # peak 3144 # SUP 2.24 Upper HN LEU 43 - QG2 VAL 94 4.14 8 0.10 0.34 +* + + + ++ + # peak 3152 # SUP 6.27 Upper QG2 VAL 94 - HN ILE 95 3.77 10 0.11 0.28 + + * + +++ + ++ # peak 3153 # SUP 6.61 Upper QG2 VAL 94 - HA ILE 95 4.79 20 0.64 0.73 ++++++*+++++++++++++ # peak 3159 # SUP 4.87 Upper QG1 VAL 7 - HG3 ARG+ 88 4.71 10 0.20 0.55 + * +++++ + + + # peak 3183 # SUP 2.96 Upper QG2 ILE 95 - QD1 ILE 95 3.00 11 0.11 0.20 *+ ++ ++++ + ++ # peak 3184 # SUP 7.05 Upper QG2 VAL 94 - QD1 ILE 95 4.02 15 0.18 0.38 *++ ++++ + + ++++++ # peak 3185 # SUP 6.78 Upper HN ILE 95 - HG12 ILE 95 4.44 13 0.14 0.33 + + ++++*++++++ # peak 3211 # SUP 6.48 Upper QD1 ILE 95 - HN ILE 96 4.89 8 0.10 0.20 * + + +++++ # peak 3220 # SUP 5.62 Upper QD2 LEU 76 - HB ILE 96 4.43 14 0.22 0.46 +++ ++ + +++*++++ # peak 3226 # SUP 2.25 Upper QD1 LEU 82 - QD1 ILE 96 4.58 20 0.33 0.69 ++++++++*+++++++++++ # peak 3233 # SUP 0.75 Upper HB ILE 96 - QD1 ILE 96 2.93 16 0.21 0.29 +*++++++ + +++++++ # peak 3235 # SUP 4.30 Upper QD2 LEU 82 - QG1 ILE 96 4.24 13 0.18 0.46 +++ ++ + *++++++ # peak 3242 # SUP 0.75 Upper QG2 ILE 96 - HB2 TYR 97 4.23 20 0.28 0.56 *+++++++++++++++++++ # peak 3246 # SUP 3.99 Upper HG3 PRO 33 - HA LYS+ 55 4.72 18 0.22 0.40 *++++++ +++++++++++ # peak 3291 # SUP 2.31 Upper HD3 PRO 33 - QG PRO 35 4.25 9 0.47 1.09 * ++ ++++ + + # peak 3295 # SUP 3.15 Upper HD2 PRO 33 - QG PRO 35 4.45 11 0.41 0.80 ++* + +++ +++ + # peak 3296 # SUP 4.84 Upper HA PHE 32 - QG PRO 35 4.99 20 0.20 0.29 ++++++++++*+++++++++ # peak 3299 # SUP 2.93 Upper HN TRP 50 - HD1 TRP 50 5.38 7 0.08 0.17 + ++ ++* + # peak 71 # SUP 5.07 Upper QD1 LEU 42 - HH2 TRP 67 4.69 20 0.46 0.64 +++++++++++++++++++* # peak 85 # SUP 1.50 Upper QG2 ILE 85 - QE TYR 93 4.37 10 0.10 0.23 ++++ ++ +*++ # peak 125 # SUP 0.75 Upper HG2 MET 10 - QD TYR 97 3.85 18 0.20 0.41 +++++*++++++ + +++++ # peak 138 # SUP 0.75 Upper QG2 VAL 7 - QE TYR 31 4.30 6 0.06 0.19 + + + * + + # peak 150 # SUP 2.31 Upper QD1 ILE 95 - QE TYR 97 4.52 16 0.24 0.54 ++++ +++++++++ + +* # peak 151 # SUP 2.97 Upper QD1 LEU 42 - QD PHE 92 4.09 16 0.32 0.55 + ++++ +++*+ ++++ ++ # peak 166 # SUP 6.28 Upper QD PHE 92 - QG2 VAL 94 4.82 13 0.24 0.64 * ++ + ++ +++ + +++ # peak 167 # SUP 2.30 Upper QE TYR 45 - HN VAL 94 5.21 7 0.08 0.27 *+ ++ ++ + # peak 183 # SUP 3.88 Upper QD TYR 45 - HN VAL 94 4.31 13 0.13 0.38 ++*+ + ++++++ + + # peak 184 # SUP 2.93 Upper HA TYR 31 - QE TYR 31 4.29 20 0.57 0.65 ++++++++++++++++++*+ # peak 198 # SUP 3.41 Upper QE TYR 97 - HN GLY 98 4.71 20 0.41 0.52 +++++++++++++++++++* # peak 201 # SUP 2.07 Upper HG12 ILE 95 - QE TYR 97 5.40 15 0.13 0.25 ++++ ++++++++*++ # peak 203 # SUP 2.25 Upper QD TYR 31 - HN PHE 32 4.25 20 0.27 0.45 +++++++++*++++++++++ # peak 219 # SUP 5.10 Upper HN PHE 28 - QD TYR 31 5.13 18 0.21 0.40 ++++ +++++ +++++*+++ # peak 221 # SUP 1.50 Upper QE PHE 9 - QD PHE 32 4.82 20 0.53 0.97 +++++++++++++++++*++ # peak 224 # SUP 0.75 Upper HA ASN 29 - QE PHE 32 4.16 18 0.28 0.57 ++ ++++ ++++++++++*+ # peak 239 # SUP 0.75 Upper QB PHE 32 - QD PHE 36 3.87 20 0.41 0.59 +++++++*++++++++++++ # peak 250 # SUP 1.92 Upper QE PHE 9 - HB3 LEU 82 4.60 8 0.08 0.45 ++ +*++ ++ # peak 268 # SUP 0.75 Upper HN LEU 26 - QD PHE 28 4.67 19 0.37 0.80 ++ ++++++++++++++++* # peak 281 # SUP 3.18 Upper QG2 ILE 24 - QD PHE 28 3.94 10 0.12 0.40 + +++ + ++++ * # peak 282 # SUP 4.23 Angle PSI VAL 7 141.00 161.00 19 13.84 25.26 +++++ +*++++++++++++ Angle PHI GLN 8 224.00 260.00 19 16.52 27.91 +++++ ++++++++++++*+ Angle PHI PHE 9 190.00 234.00 6 3.80 8.48 +* + + + + Angle PSI LYS+ 11 131.00 159.00 6 2.74 10.42 + + + + * + Angle PSI PHE 13 119.00 139.00 6 3.20 5.67 + + +* ++ Angle PHI SER 15 286.00 306.00 7 3.25 6.77 ++* ++ ++ Angle PSI LYS+ 17 320.00 0.00 8 4.19 8.79 + + +++ ++* Angle PHI SER 19 286.00 306.00 6 3.41 7.76 + +* + + + Angle PHI SER 21 200.00 268.00 19 7.74 12.92 +++++++ ++*+++++++++ Angle PHI ILE 24 247.00 301.00 20 9.86 16.50 +++++*++++++++++++++ Angle PSI ILE 24 110.00 132.00 20 11.16 13.57 *+++++++++++++++++++ Angle PHI LEU 26 286.00 310.00 15 6.53 10.33 +++ +++++ + ++*+ ++ Angle PHI PHE 28 272.00 306.00 13 6.73 12.97 ++++ ++*++++++ Angle PSI PHE 28 309.00 339.00 10 5.64 13.43 * ++ +++++ + + Angle PHI ASN 29 284.00 304.00 10 5.72 9.76 +++ ++ *+ + ++ Angle PSI TYR 31 333.00 9.00 18 6.93 10.86 +++ ++++++++ +++++*+ Angle PSI PRO 33 137.00 161.00 20 67.18 71.30 ++++++*+++++++++++++ Angle PHI ALA 34 211.00 263.00 20 108.87 111.82 ++++++++++*+++++++++ Angle PSI ALA 34 132.00 160.00 20 127.18 128.59 +*++++++++++++++++++ Angle PSI PRO 35 131.00 155.00 20 108.34 111.31 ++++++++++*+++++++++ Angle PHI PHE 36 224.00 290.00 20 67.73 71.59 +*++++++++++++++++++ Angle PSI PHE 36 109.00 147.00 20 40.88 43.26 +++++++++*++++++++++ Angle PSI PRO 37 137.00 159.00 6 2.58 9.07 ++ ++ * + Angle PHI THR 39 206.00 248.00 20 15.35 22.06 ++++++++++++*+++++++ Angle PSI VAL 40 140.00 162.00 20 15.34 23.08 +++++++++++++++*++++ Angle PHI ASP- 41 218.00 250.00 20 13.96 20.10 +++++++++++++++++++* Angle PHI LEU 43 234.00 258.00 6 3.68 7.81 + *+ +++ Angle PSI LEU 43 139.00 169.00 8 5.20 9.52 + + + +++ + * Angle PSI SER 49 137.00 161.00 13 5.34 8.01 ++ ++ +++ ++++* + Angle PSI THR 51 115.00 135.00 6 2.85 8.11 + + * + + + Angle PHI VAL 52 235.00 257.00 6 4.28 10.30 + + ++ + * Angle PHI MET 54 223.00 249.00 8 4.52 14.93 + ++ * + + + + Angle PHI LYS+ 56 241.00 267.00 9 4.01 8.24 ++ + + *++ + + Angle PHI PHE 62 219.00 251.00 12 5.16 7.49 *++++ ++ ++ +++ Angle PHI VAL 65 277.00 303.00 8 4.62 9.58 +* + + + + ++ Angle PSI VAL 65 123.00 143.00 20 10.93 15.20 +++++++++++++++*++++ Angle PHI TRP 67 288.00 308.00 10 5.31 10.52 + + ++ ++ + ++* Angle PSI GLU- 68 313.00 333.00 6 3.02 6.73 + + + +* + Angle PSI ASP- 73 321.00 341.00 8 4.44 6.74 * ++ + + + ++ Angle PHI ASN 74 255.00 275.00 10 4.10 8.03 +++* ++++ ++ Angle PHI LEU 76 50.00 70.00 20 9.34 11.57 +++++++++++++++++*++ Angle PSI LEU 76 7.00 49.00 12 5.78 11.71 + +++* + ++++ ++ Angle PHI ASP- 78 273.00 307.00 19 7.10 9.99 ++ +++++++*+++++++++ Angle PSI LYS+ 80 135.00 163.00 7 4.70 9.67 + + ++ + * + Angle PSI TYR 81 130.00 158.00 10 4.42 10.50 +++++ ++* ++ Angle PHI LEU 82 225.00 249.00 6 3.51 7.94 * + +++ + Angle PSI GLN 83 125.00 145.00 17 9.63 17.01 +++++++ ++ +*+++ +++ Angle PHI TYR 86 233.00 253.00 10 5.15 11.41 + ++ * + + + + + + Angle PSI ARG+ 90 109.00 147.00 20 16.84 22.08 ++++++*+++++++++++++ Angle PHI THR 91 224.00 256.00 19 11.78 16.98 +++++++*++ +++++++++ Angle PHI VAL 94 223.00 261.00 17 9.14 16.80 *++++++ +++++++ +++ Angle PHI ILE 96 242.00 266.00 8 4.47 8.96 + *+++ + + + 238 violated distance constraints. 52 violated angle constraints. RMSDs for residues 5..95: Average backbone RMSD to mean : 0.59 +/- 0.12 A (0.45..0.91 A) Average heavy atom RMSD to mean : 1.21 +/- 0.18 A (1.05..1.86 A)