Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 113.38 163 62.9 1.41 44 36.2 0.62 39 976.6128.02 2 115.11 185 70.0 1.17 46 40.4 0.60 38 958.7127.98 3 115.36 168 63.8 1.54 49 39.4 0.63 41 940.9129.82 4 116.15 188 69.7 1.60 41 37.2 0.56 42 1004.5127.64 5 116.35 188 72.2 1.20 50 39.8 0.56 41 956.6129.16 6 116.42 188 72.2 1.11 49 38.6 0.62 39 972.0130.11 7 116.93 184 69.1 1.23 51 38.9 0.67 37 943.3128.63 8 117.40 186 71.3 1.37 39 38.7 0.64 43 985.8129.10 9 117.51 180 69.3 1.76 46 39.3 0.63 42 965.7127.22 10 117.62 183 69.5 1.22 46 38.2 1.00 36 943.6126.80 11 117.67 180 70.4 1.69 51 39.3 0.64 39 973.2131.31 12 117.75 195 71.4 1.56 47 38.3 0.59 40 981.0127.45 13 118.27 177 69.8 1.67 40 39.5 0.65 36 963.9133.45 14 118.50 184 70.0 1.78 47 39.4 0.59 41 995.2129.21 15 118.54 177 69.5 1.13 53 40.8 0.72 42 964.7129.04 16 118.61 174 70.7 1.47 51 39.7 0.68 41 940.9133.01 17 118.68 189 67.9 1.60 52 40.1 0.69 39 985.0128.13 18 118.85 190 71.5 1.40 54 43.1 0.58 41 987.3134.04 19 119.10 190 71.8 1.33 54 42.5 0.61 42 973.5128.44 20 119.15 176 70.6 1.52 44 41.9 0.63 44 968.8128.71 Ave 117.37 182 69.7 1.44 48 39.6 0.64 40 969.1129.36 +/- 1.48 8 2.4 0.21 4 1.6 0.09 2 17.7 2.02 Min 113.38 163 62.9 1.11 39 36.2 0.56 36 940.9126.80 Max 119.15 195 72.2 1.78 54 43.1 1.00 44 1004.5134.04 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 4.97 13 0.24 0.68 + ++ *+++++++ + + # peak 699 # SUP 3.32 Upper QG PRO 12 - HN PHE 13 4.79 8 0.09 0.12 + + + + *+ + + # peak 796 # SUP 4.30 Upper HN SER 19 - HB3 LYS+ 20 4.98 12 0.21 0.48 +*+ +++ ++ ++++ # peak 900 # SUP 3.54 Upper HN SER 19 - QG2 VAL 71 5.50 11 0.25 0.64 ++ ++++ + ++* + # peak 902 # SUP 0.75 Upper HG3 LYS+ 17 - HN LYS+ 20 4.48 13 0.29 0.67 ++ +++++ + + +*+ + # peak 912 # SUP 1.55 Upper HN SER 21 - HA GLU- 68 4.88 18 0.23 0.61 ++++++++++++* ++ +++ # peak 924 # SUP 0.99 Upper HN LEU 22 - QD PHE 62 5.50 10 0.10 0.38 +++ ++ +++ +* # peak 933 # SUP 3.49 Upper QE LYS+ 11 - HN LEU 22 5.50 16 0.18 0.37 ++ +++ +*++++ +++++ # peak 942 # SUP 4.29 Upper HN GLU- 23 - QD1 LEU 82 5.00 13 0.21 0.47 +++ + +++ +*+ +++ # peak 962 # SUP 2.44 Upper HD3 PRO 25 - HN LEU 26 4.73 20 0.77 0.79 +++*++++++++++++++++ # peak 983 # SUP 4.42 Upper HG LEU 26 - HN GLY 27 4.86 10 0.13 0.46 +*++ + + +++ + # peak 994 # SUP 4.96 Upper HB3 PRO 25 - HN ASN 29 5.30 7 0.11 0.50 + + + ++ +* # peak 1017 # SUP 2.23 Upper HN ALA 34 - HA PRO 37 4.01 20 0.28 0.60 +++++++++++++++++*++ # peak 1056 # SUP 0.75 Upper HN ALA 34 - QG PRO 35 3.97 20 1.10 1.22 +++++++++*++++++++++ # peak 1058 # SUP 1.76 Upper QB PHE 32 - HN PHE 36 4.00 20 0.78 0.92 +++++++++*++++++++++ # peak 1065 # SUP 1.46 Upper HN LEU 42 - QG2 THR 91 5.15 12 0.12 0.32 + * + + ++ ++++ ++ # peak 1115 # SUP 4.21 Upper HN SER 49 - HZ3 TRP 50 5.39 6 0.06 0.37 * ++ + + + # peak 1151 # SUP 1.20 Upper HN VAL 40 - HN VAL 52 5.21 17 0.28 0.61 ++++++++ ++ + +*++++ # peak 1184 # SUP 2.28 Upper HG2 ARG+ 53 - HN MET 54 4.29 11 0.12 0.31 +* ++ +++ ++ + + # peak 1205 # SUP 4.99 Upper HN LYS+ 55 - HA THR 64 5.19 20 0.45 0.76 ++++++++*+++++++++++ # peak 1216 # SUP 2.17 Upper HN LYS+ 56 - HD2 LYS+ 56 4.35 12 0.14 0.33 +* + + ++++ + +++ # peak 1231 # SUP 7.13 Upper HN ARG+ 57 - HA LYS+ 60 4.64 20 0.50 0.67 +++*++++++++++++++++ # peak 1242 # SUP 1.66 Upper HB3 LYS+ 55 - HN ARG+ 57 4.43 20 0.30 0.40 +++++++++++++++++*++ # peak 1243 # SUP 2.63 Upper HG2 MET 54 - HN LEU 63 5.16 13 0.30 0.69 + +++++ ++ + +*+ + # peak 1306 # SUP 2.65 Upper HG3 MET 54 - HN THR 64 5.00 10 0.18 0.56 ++ * ++++ ++ + # peak 1315 # SUP 5.80 Upper HD2 LYS+ 55 - HN THR 64 5.17 10 0.13 0.56 + *+ ++ + +++ + # peak 1316 # SUP 1.31 Upper HZ2 TRP 50 - HN ASP- 73 4.98 20 0.41 0.72 ++++++++++++++*+++++ # peak 1408 # SUP 0.75 Upper HA ASN 69 - HN ASP- 73 4.77 12 0.13 0.29 + + ++ ++* ++ ++ + # peak 1448 # SUP 2.13 Upper HN ASN 74 - QD1 ILE 96 5.15 13 0.15 0.40 ++++++++ +++ *+ # peak 1464 # SUP 2.25 Upper HN ASN 75 - HG LEU 76 5.50 7 0.11 0.57 + +++* + + # peak 1472 # SUP 5.14 Upper HB3 PHE 13 - HN LEU 76 4.82 20 0.74 0.97 +++++++++*++++++++++ # peak 1481 # SUP 0.75 Upper QE PHE 9 - HN PHE 84 4.62 11 0.15 0.55 + + +++ + +*+ + + # peak 1504 # SUP 2.86 Upper QG2 ILE 14 - HN ASP- 78 5.50 8 0.08 0.30 +* +++ + ++ # peak 1520 # SUP 2.73 Upper HN TYR 81 - HG LEU 82 4.64 20 0.58 0.81 +++++++++++++++++++* # peak 1540 # SUP 3.12 Upper HN PHE 13 - HN TYR 81 5.38 6 0.06 0.23 + + ++ * + # peak 1549 # SUP 2.93 Upper QG2 VAL 7 - HN TYR 86 5.44 8 0.08 0.39 + +++ ++ + * # peak 1593 # SUP 5.14 Upper HN ASP- 89 - HB THR 91 5.38 7 0.09 0.34 +* +++ + + # peak 1612 # SUP 2.21 Upper HN ASP- 89 - HN THR 91 4.83 7 0.10 0.39 + ++ *+ ++ # peak 1620 # SUP 5.57 Upper HB3 ASP- 89 - HN THR 91 5.00 6 0.10 0.56 ++ * ++ + # peak 1646 # SUP 3.62 Upper HG LEU 42 - HN TYR 93 5.50 14 0.29 0.75 ++ + +++++ *+++ ++ # peak 1657 # SUP 2.31 Upper QE TYR 93 - HN VAL 94 5.18 15 0.18 0.40 + + *+++++ ++++ +++ # peak 1663 # SUP 4.27 Upper HB3 PHE 92 - HN VAL 94 4.76 20 0.45 0.72 +++++++++++*++++++++ # peak 1665 # SUP 3.82 Upper QG2 VAL 94 - HN ILE 96 5.29 20 0.42 0.70 +++++++++++++++*++++ # peak 1697 # SUP 3.88 Upper HE1 TRP 50 - HN ASP- 73 5.26 19 0.27 0.51 ++++ ++++++++++++++* # peak 1707 # SUP 0.75 Upper HA LYS+ 17 - QD LYS+ 17 3.92 8 0.09 0.38 ++ +* ++ + + # peak 209 # SUP 5.57 Upper HB3 LYS+ 17 - QD LYS+ 17 3.13 6 0.06 0.27 +++ * ++ # peak 223 # SUP 5.57 Upper HA LYS+ 17 - HG2 LYS+ 17 3.83 8 0.08 0.21 *+++ + ++ + # peak 225 # SUP 7.00 Upper HA SER 19 - QB SER 19 2.44 6 0.05 0.13 ++ ++ + * # peak 249 # SUP 2.23 Upper QG2 ILE 24 - QD1 ILE 24 2.89 20 0.33 0.38 *+++++++++++++++++++ # peak 1086 # SUP 7.54 Upper QB ALA 34 - HB3 PRO 37 4.02 20 1.01 1.09 +++++++++*++++++++++ # peak 1480 # SUP 2.25 Upper HA THR 64 - QG1 VAL 65 3.53 20 0.52 0.77 ++++*+++++++++++++++ # peak 1500 # SUP 3.49 Upper QG2 VAL 7 - HG2 ARG+ 88 4.46 9 0.16 0.64 + + + * + ++ ++ # peak 1514 # SUP 5.02 Upper QG2 VAL 7 - HG3 ARG+ 88 4.59 9 0.15 0.47 +++ * + + + ++ # peak 1515 # SUP 5.03 Upper HA GLN 8 - QG2 ILE 85 4.63 11 0.30 0.75 +++ +++ *+++ + # peak 1516 # SUP 4.71 Upper HB2 GLN 8 - QG2 ILE 85 4.64 12 0.16 0.54 ++ + +++ ++* + ++ # peak 1517 # SUP 5.89 Upper QG1 VAL 7 - QG GLN 8 4.72 9 0.09 0.30 + * +++ +++ + # peak 1518 # SUP 4.12 Upper QG2 VAL 7 - QG GLN 8 4.70 9 0.16 0.50 + + +++ +* + + # peak 1519 # SUP 4.12 Upper QG1 VAL 7 - HB3 TYR 86 4.26 15 0.22 0.63 ++++ +++++++ *+++ # peak 1523 # SUP 1.50 Upper HB VAL 7 - HE ARG+ 90 4.64 7 0.08 0.43 + ++ + * + + # peak 1532 # SUP 1.50 Upper QG1 VAL 7 - HE ARG+ 90 4.01 16 0.28 0.82 +*++ ++++ +++ ++ +++ # peak 1545 # SUP 2.13 Upper QG GLN 8 - QG2 ILE 85 4.49 11 0.15 0.41 + + +++ ++++ +* # peak 1579 # SUP 5.89 Upper HB2 LYS+ 11 - HB3 LEU 82 4.60 11 0.17 0.36 + +*+ + ++++++ # peak 1595 # SUP 0.74 Upper HB3 GLN 8 - QG2 ILE 85 3.67 7 0.08 0.30 + + + + + * + # peak 1634 # SUP 3.98 Upper QD1 ILE 14 - QE LYS+ 17 4.21 13 0.13 0.33 + ++++*+ + + + +++ # peak 1651 # SUP 2.31 Upper QD1 ILE 14 - HN LYS+ 17 4.42 20 0.35 0.50 ++++++++++++++++++*+ # peak 1653 # SUP 6.49 Upper QB SER 15 - HN LYS+ 17 4.33 19 0.45 0.62 +++++++++ +++++*++++ # peak 1684 # SUP 6.84 Upper HN LYS+ 17 - HG2 LYS+ 17 4.32 8 0.09 0.33 + ++ ++ * + + # peak 1698 # SUP 9.26 Upper HB2 SER 21 - HA THR 64 4.25 17 0.21 0.36 *++ ++++ +++ +++++++ # peak 1716 # SUP 0.75 Upper QD2 LEU 22 - HG LEU 82 3.57 11 0.16 0.48 ++ +++* ++ +++ # peak 1750 # SUP 1.94 Upper HA GLU- 23 - QG2 ILE 24 5.12 20 0.20 0.25 ++++++++++++++++++*+ # peak 1755 # SUP 5.63 Upper QD2 LEU 63 - HA THR 64 4.24 20 0.81 1.60 ++++++++++++++++*+++ # peak 1767 # SUP 3.94 Upper HN LEU 22 - QD2 LEU 63 4.33 15 0.14 0.34 + +*+ ++++++++ +++ # peak 1775 # SUP 5.30 Upper HA GLU- 23 - QD PHE 62 4.84 20 0.35 0.49 +++++++++++++*++++++ # peak 1781 # SUP 3.07 Upper HA GLU- 23 - HN LEU 63 4.83 14 0.21 0.56 +++++ ++ + +++ *++ # peak 1783 # SUP 2.79 Upper HG2 GLU- 23 - QG2 ILE 24 4.47 20 0.35 0.45 +++++++++++++++++++* # peak 1804 # SUP 3.84 Upper HG12 ILE 24 - HD3 PRO 25 3.92 7 0.13 0.40 ++ + * + ++ # peak 1816 # SUP 5.46 Upper HN ILE 24 - HG12 ILE 24 4.38 17 0.19 0.28 +++++ ++ +++++++*++ # peak 1828 # SUP 6.87 Upper QD1 ILE 24 - HN LEU 63 4.49 7 0.06 0.25 + + + + + * + # peak 1835 # SUP 2.55 Upper HB2 SER 18 - HA SER 19 3.95 20 0.38 0.68 ++++*+++++++++++++++ # peak 1841 # SUP 2.55 Upper HN ILE 24 - HA PRO 25 4.37 20 0.60 0.68 ++++++++*+++++++++++ # peak 1844 # SUP 4.70 Upper HA LEU 26 - HG LEU 26 3.40 11 0.18 0.40 + *++ + ++++ ++ # peak 1864 # SUP 3.96 Upper HB2 PRO 25 - QD1 LEU 26 3.73 20 0.50 0.71 ++++++++++++*+++++++ # peak 1872 # SUP 4.34 Upper QD1 LEU 26 - HN LYS+ 60 4.43 18 0.28 0.48 +++++++++*+++ +++ ++ # peak 1884 # SUP 3.66 Upper QG2 ILE 24 - HB3 PHE 28 4.58 7 0.10 0.38 ++ +* + + + # peak 1904 # SUP 2.25 Upper QB ALA 34 - QG PRO 37 4.42 20 0.25 0.38 +++++++++*++++++++++ # peak 1938 # SUP 2.25 Upper HN PHE 36 - HB2 PRO 37 4.39 20 0.98 1.04 +++++++++*++++++++++ # peak 1953 # SUP 3.90 Upper HN PHE 36 - HB3 PRO 37 4.15 20 0.23 0.28 +++++++++*++++++++++ # peak 1955 # SUP 3.90 Upper HB3 PRO 33 - HD3 PRO 35 3.85 16 0.14 0.30 ++++ + ++*++++++++ # peak 1959 # SUP 4.15 Upper HA ALA 34 - HD3 PRO 35 3.94 16 0.10 0.11 +++++++++* + ++ + ++ # peak 1962 # SUP 3.36 Upper HB3 PRO 33 - HD2 PRO 35 4.05 20 0.74 0.90 ++++++++++*+++++++++ # peak 1968 # SUP 3.20 Upper HN TYR 31 - HA PHE 32 4.48 7 0.09 0.36 ++ ++ ++ * # peak 1991 # SUP 3.69 Upper HA PRO 33 - HN THR 39 4.66 20 0.37 0.49 +*++++++++++++++++++ # peak 2000 # SUP 2.00 Upper HB2 PRO 33 - HN THR 39 5.10 20 0.23 0.35 ++++*+++++++++++++++ # peak 2004 # SUP 2.67 Upper HB2 PRO 33 - HA ALA 34 4.76 20 0.51 0.53 +++++++++++++++++*++ # peak 2005 # SUP 3.06 Upper HB3 PRO 33 - HG3 LYS+ 56 4.17 18 0.45 0.98 +++++++++ +++++*++ + # peak 2011 # SUP 1.24 Upper HB3 PRO 33 - HE2 LYS+ 56 4.36 8 0.14 0.44 + +++ ++ * + # peak 2013 # SUP 5.81 Upper HG2 PRO 33 - HD2 PRO 35 3.81 20 0.64 0.79 ++++++++*+++++++++++ # peak 2020 # SUP 3.48 Upper HB3 PRO 33 - HN ILE 38 4.68 20 0.70 0.94 +++++++*++++++++++++ # peak 2027 # SUP 1.50 Upper HA ILE 38 - QD1 ILE 38 3.73 6 0.08 0.30 + * + + + + # peak 2056 # SUP 6.24 Upper QD1 ILE 38 - HE ARG+ 90 5.24 11 0.13 0.53 + ++ ++ * ++ +++ # peak 2079 # SUP 0.75 Upper HN ILE 38 - QD1 ILE 38 4.10 16 0.37 0.51 ++++ +++ +++*+ ++++ # peak 2081 # SUP 6.24 Upper HN ILE 38 - QG2 ILE 38 3.69 19 0.24 0.35 +++++++++++++++*+ ++ # peak 2088 # SUP 6.30 Upper HG2 PRO 33 - QG1 VAL 40 3.56 20 0.97 1.20 ++++*+++++++++++++++ # peak 2103 # SUP 2.27 Upper QG2 VAL 40 - HB VAL 52 3.62 14 0.45 0.85 + ++ ++++++ + *+++ # peak 2106 # SUP 1.66 Upper HA THR 39 - QG2 VAL 40 4.16 10 0.57 1.17 +++ + +++* + + # peak 2109 # SUP 4.30 Upper HA THR 39 - QG1 VAL 40 3.47 10 0.16 0.46 +++ + ++*+ + + # peak 2114 # SUP 4.59 Upper HB2 ASP- 41 - QG2 THR 91 4.60 11 0.12 0.28 + + ++*++ ++++ # peak 2122 # SUP 3.88 Upper QE PHE 32 - QG1 VAL 40 3.66 6 0.09 0.57 + +*++ + # peak 2133 # SUP 2.89 Upper QG1 VAL 40 - HN ASP- 41 3.96 10 0.18 0.43 +++ + ++++ * + # peak 2134 # SUP 4.49 Upper QE PHE 32 - QG2 VAL 40 3.90 14 0.25 0.54 +++ +++*+++ ++++ # peak 2136 # SUP 0.74 Upper QG2 VAL 40 - QD PHE 92 3.91 8 0.12 0.43 +*+ + +++ + # peak 2137 # SUP 0.75 Upper HN VAL 40 - QG2 VAL 40 3.62 7 0.06 0.17 ++ ++ * + + # peak 2139 # SUP 5.75 Upper QD1 LEU 42 - QD1 LEU 76 3.58 18 0.38 0.72 +++++++++*+++++ +++ # peak 2163 # SUP 0.71 Upper QD1 LEU 42 - QD2 LEU 43 3.68 20 0.75 1.37 +++++++*++++++++++++ # peak 2165 # SUP 5.91 Upper QD2 LEU 42 - QD1 LEU 76 3.41 18 0.40 0.87 +++ ++*++++ ++++++++ # peak 2175 # SUP 0.69 Upper QD2 LEU 42 - QG2 VAL 52 3.48 18 0.50 0.79 ++++++++++++++* +++ # peak 2176 # SUP 1.47 Upper HN LEU 42 - HG LEU 42 4.56 9 0.08 0.24 ++ + * +++ ++ # peak 2192 # SUP 6.09 Upper HB2 LEU 42 - HA SER 49 5.05 14 0.27 0.68 ++++*+ ++ ++ ++ + + # peak 2195 # SUP 1.27 Upper QD2 LEU 42 - QD TYR 93 4.41 7 0.11 0.47 + + + + + + * # peak 2202 # SUP 6.68 Upper HA LEU 42 - HG LEU 43 4.95 17 0.25 0.48 ++++ ++*++ ++++++++ # peak 2233 # SUP 6.10 Upper HB3 ASP- 41 - QD1 LEU 43 3.61 6 0.08 0.27 + * +++ + # peak 2236 # SUP 3.22 Upper HA LEU 42 - QD1 LEU 43 3.99 17 0.42 0.77 ++++ * ++++++++++++ # peak 2239 # SUP 8.28 Upper QD2 LEU 43 - QB SER 49 3.04 13 0.17 0.40 ++++++ + + * ++++ # peak 2246 # SUP 4.96 Upper QD1 LEU 43 - QD TYR 93 4.23 17 0.24 0.39 ++++++ *++++++++++ # peak 2250 # SUP 6.02 Upper HG LEU 43 - HN ASP- 44 4.92 10 0.11 0.34 + ++ ++*+ + + + # peak 2261 # SUP 5.98 Upper HG LEU 43 - QB SER 49 4.22 9 0.07 0.23 +++ * + + +++ # peak 2325 # SUP 2.25 Upper QB SER 49 - HB3 TRP 50 4.04 20 0.69 0.85 ++++++++++++*+++++++ # peak 2330 # SUP 3.52 Upper QG2 THR 51 - HA VAL 52 4.02 14 0.11 0.21 ++++++* ++ + +++ + # peak 2351 # SUP 3.68 Upper HN VAL 40 - QG2 THR 51 4.20 18 0.31 0.61 ++++++*+++++++++ + + # peak 2360 # SUP 1.27 Upper QG1 VAL 52 - HN TRP 67 3.82 16 0.36 0.74 + +++ +++++++* ++++ # peak 2372 # SUP 5.91 Upper QG1 VAL 52 - HE3 TRP 67 3.92 6 0.09 0.28 + * ++ + + # peak 2378 # SUP 4.75 Upper QG1 VAL 52 - HA LEU 63 3.97 14 0.29 0.61 + ++ +++*++++ +++ # peak 2380 # SUP 3.00 Upper HA THR 51 - QG1 VAL 52 4.45 7 0.26 0.89 + + ++ + * + # peak 2381 # SUP 4.10 Upper QG2 VAL 52 - HB3 LEU 63 3.55 20 0.92 1.52 +++++++++++++++++++* # peak 2389 # SUP 2.00 Upper HG LEU 42 - QG2 VAL 52 3.68 6 0.07 0.38 + + + + * + # peak 2390 # SUP 2.60 Upper HA TRP 50 - QG2 VAL 52 4.47 14 0.28 0.72 +++ *+ +++ +++++ + # peak 2396 # SUP 1.31 Upper QG1 VAL 52 - HA TRP 67 3.77 14 0.24 0.55 + +++ +++ ++* ++++ # peak 2398 # SUP 4.75 Upper QG1 VAL 52 - HG2 ARG+ 53 3.93 20 0.35 0.62 +++*++++++++++++++++ # peak 2403 # SUP 3.44 Upper HG3 MET 54 - QD PHE 62 4.70 8 0.12 0.54 +* + ++++ + # peak 2419 # SUP 2.26 Upper QD ARG+ 53 - HN MET 54 4.96 7 0.10 0.34 +++* ++ + # peak 2429 # SUP 5.04 Upper QE MET 54 - QD2 LEU 63 3.32 8 0.15 0.60 +* +++ + ++ # peak 2431 # SUP 5.81 Upper QE MET 54 - QG1 VAL 61 3.02 18 0.36 0.61 *+++++++ +++ +++++++ # peak 2432 # SUP 4.97 Upper QG1 VAL 40 - QE MET 54 2.87 6 0.07 0.29 *++ + + + # peak 2434 # SUP 2.00 Upper HB VAL 40 - QE MET 54 3.88 17 0.28 0.56 ++++++++++ *+++ +++ # peak 2437 # SUP 0.75 Upper HA PRO 33 - QE MET 54 4.44 19 0.28 0.40 +++++++++* +++++++++ # peak 2442 # SUP 4.65 Upper QE MET 54 - HN LYS+ 56 4.75 14 0.17 0.41 +++ + ++* ++++ + ++ # peak 2480 # SUP 4.07 Upper QG LYS+ 55 - HG3 LYS+ 56 3.83 19 0.42 0.87 ++*++++++++++++++++ # peak 2492 # SUP 6.39 Upper HA LYS+ 55 - HD3 LYS+ 55 3.48 17 0.19 0.29 ++++++* +++++++++ + # peak 2499 # SUP 5.29 Upper HG2 LYS+ 56 - HN ARG+ 57 4.76 12 0.23 0.67 + ++ + + ++ ++++* # peak 2528 # SUP 4.67 Upper HD3 LYS+ 56 - QG2 VAL 61 4.02 13 0.22 0.59 ++ ++* + +++ ++++ # peak 2537 # SUP 4.05 Upper HD2 LYS+ 56 - QG2 VAL 61 3.89 8 0.11 0.49 + * +++ + + + # peak 2543 # SUP 4.56 Upper HG12 ILE 24 - QG2 VAL 61 3.47 20 0.83 1.34 ++++++++*+++++++++++ # peak 2612 # SUP 3.68 Upper QB ASN 29 - QG2 VAL 61 4.38 8 0.11 0.36 + +* + + +++ # peak 2618 # SUP 1.50 Upper HD22 ASN 29 - QG2 VAL 61 4.54 7 0.13 0.56 * ++ ++ + + # peak 2627 # SUP 1.50 Upper QG2 VAL 61 - QD PHE 62 3.62 18 0.21 0.60 ++++++++*+ + +++++++ # peak 2628 # SUP 3.39 Upper HN LYS+ 55 - QG2 VAL 61 4.01 16 0.24 0.77 +++++++*+ + +++++ + # peak 2634 # SUP 8.97 Upper QG1 VAL 61 - QD PHE 62 3.56 17 0.22 0.47 ++++ ++*++++++ ++++ # peak 2636 # SUP 4.06 Upper HN LYS+ 55 - QG1 VAL 61 4.14 10 0.09 0.25 *+++ + +++ + + # peak 2640 # SUP 6.25 Upper HA VAL 52 - QD1 LEU 63 4.91 6 0.08 0.45 + ++ ++ * # peak 2662 # SUP 2.25 Upper QG1 VAL 52 - HG LEU 63 3.30 11 0.21 0.59 + *+ +++ ++ + + + # peak 2669 # SUP 3.00 Upper HG3 MET 54 - QD2 LEU 63 3.33 15 0.37 0.67 + +++ ++++++++ +*+ # peak 2679 # SUP 7.94 Upper QB PHE 62 - QD2 LEU 63 4.77 19 0.55 0.79 +++++++++++*++++ +++ # peak 2680 # SUP 4.71 Upper HN LEU 63 - QD2 LEU 63 3.84 13 0.12 0.24 + +++ + +++ ++ *++ # peak 2690 # SUP 7.52 Upper HD3 LYS+ 55 - QG2 THR 64 3.61 10 0.12 0.31 ++ +++ * + +++ # peak 2691 # SUP 2.44 Upper HB3 SER 21 - QG2 THR 64 4.21 20 0.42 0.59 +++++++++++++++*++++ # peak 2693 # SUP 0.75 Upper QD PHE 62 - QG2 THR 64 4.95 16 0.19 0.42 ++++ +++++++++* + + # peak 2698 # SUP 1.27 Upper HN ARG+ 53 - QG2 THR 64 4.15 20 0.33 0.55 +++++*++++++++++++++ # peak 2700 # SUP 0.51 Upper HN LEU 63 - QG2 THR 64 4.21 20 0.58 0.80 ++++++++++++*+++++++ # peak 2701 # SUP 5.21 Upper QG1 VAL 65 - HN GLU- 68 4.68 20 0.81 1.13 ++++++++++++*+++++++ # peak 2719 # SUP 1.97 Upper QG2 VAL 65 - HN GLU- 68 3.84 20 0.38 0.52 +++++++++++++*++++++ # peak 2722 # SUP 2.49 Upper HG3 GLU- 68 - HG3 LYS+ 72 4.91 8 0.09 0.18 +*+ +++ + + # peak 2734 # SUP 1.65 Upper QB GLU- 68 - HG3 LYS+ 72 4.36 10 0.10 0.23 +* ++++ ++ + + # peak 2745 # SUP 4.77 Upper HD1 TRP 50 - HB3 ASN 69 4.01 8 0.09 0.37 +*+ + ++++ # peak 2759 # SUP 4.26 Upper HA VAL 71 - QD2 LEU 82 4.31 20 0.50 0.90 +++++++++++++++++++* # peak 2771 # SUP 0.75 Upper HA SER 19 - QG2 VAL 71 4.42 8 0.14 0.70 * ++ + ++++ # peak 2790 # SUP 0.75 Upper QG2 VAL 71 - HN LEU 76 3.53 20 0.46 0.64 ++++++++++++++*+++++ # peak 2799 # SUP 4.27 Upper QG2 VAL 71 - QD2 LEU 76 3.00 20 0.60 1.07 +++++++*++++++++++++ # peak 2863 # SUP 4.18 Upper QD2 LEU 76 - QD1 LEU 82 4.21 6 0.05 0.23 + + + *+ + # peak 2866 # SUP 3.24 Upper HB3 PHE 13 - QD2 LEU 76 4.32 16 0.26 0.72 +++++++ + * +++ ++++ # peak 2870 # SUP 0.75 Upper HG LEU 76 - HN GLU- 77 5.36 9 0.09 0.36 + + +++ +++* # peak 2892 # SUP 6.39 Upper HN LEU 76 - QD1 LEU 76 3.82 18 0.28 0.46 ++++++ +*++++++++++ # peak 2899 # SUP 7.29 Upper HN LYS+ 72 - QD1 LEU 76 4.93 7 0.08 0.30 + + *+ +++ # peak 2900 # SUP 1.50 Upper HA GLU- 77 - QB ASP- 78 4.27 18 0.14 0.21 ++++*+++ ++++++++ ++ # peak 2914 # SUP 3.36 Upper QD1 LEU 22 - HG LEU 82 4.44 6 0.08 0.31 + + + ++ * # peak 2944 # SUP 3.61 Upper QG1 VAL 71 - QD1 LEU 82 3.36 18 0.40 0.74 + ++++ +++++*+++++++ # peak 2948 # SUP 0.75 Upper HA TYR 81 - QD1 LEU 82 4.76 16 0.35 0.67 +++++++* + + ++++++ # peak 2956 # SUP 2.98 Upper QD2 LEU 82 - HA GLN 83 3.52 20 1.28 1.78 +++++++++++++*++++++ # peak 2967 # SUP 4.43 Upper QE PHE 9 - HB2 LEU 82 5.35 7 0.09 0.30 ++ + + + * + # peak 2968 # SUP 1.50 Upper HE3 TRP 67 - QD1 LEU 82 3.72 20 0.59 0.79 ++++++*+++++++++++++ # peak 2979 # SUP 2.43 Upper HE3 TRP 67 - QD2 LEU 82 4.29 12 0.14 0.45 ++ ++++ + + ++ +* # peak 2985 # SUP 3.25 Upper HZ2 TRP 67 - QD2 LEU 82 4.31 14 0.35 0.96 + ++ + + ++++* ++++ # peak 2986 # SUP 3.24 Upper HN PHE 13 - QD2 LEU 82 4.27 20 0.55 0.89 +++++++++*++++++++++ # peak 2987 # SUP 1.63 Upper HN LYS+ 11 - QD2 LEU 82 4.89 9 0.10 0.27 + ++ * ++ + ++ # peak 2989 # SUP 2.24 Upper HD3 ARG+ 48 - HA TRP 50 4.39 6 0.06 0.16 +++ * + + # peak 3059 # SUP 1.22 Upper QG1 VAL 40 - HA ARG+ 90 3.94 20 0.48 0.69 ++++++++++*+++++++++ # peak 3072 # SUP 1.50 Upper QD1 LEU 43 - QG2 THR 91 3.05 12 0.12 0.45 + + +++*+ ++ +++ # peak 3096 # SUP 2.18 Upper HB ILE 85 - HB3 TYR 93 4.44 10 0.12 0.41 +++ + + ++ ++* # peak 3114 # SUP 2.71 Upper HG LEU 43 - HA TYR 93 4.71 12 0.20 0.41 + + +++++++ + * + # peak 3120 # SUP 3.28 Upper HB3 LEU 42 - QG2 VAL 94 3.68 12 0.26 0.58 + ++* ++ ++++ ++ # peak 3141 # SUP 3.75 Upper QG2 VAL 94 - HA ILE 95 4.85 17 0.32 0.61 ++++ + +++++++*++++ # peak 3159 # SUP 6.74 Upper QG2 VAL 94 - HG12 ILE 95 4.96 14 0.26 0.54 +++* ++ ++++++++ # peak 3180 # SUP 6.08 Upper QG1 VAL 7 - HG3 ARG+ 88 4.77 13 0.22 0.73 ++ ++ + + + ++ + *++ # peak 3183 # SUP 3.25 Upper QG2 ILE 95 - QD1 ILE 95 3.04 7 0.08 0.13 +++ + *+ + # peak 3184 # SUP 7.04 Upper QG2 VAL 94 - QD1 ILE 95 4.08 12 0.12 0.39 + + + +++* +++++ # peak 3185 # SUP 8.58 Upper QD1 ILE 95 - HN ILE 96 4.95 9 0.09 0.19 ++++ +* + + + # peak 3220 # SUP 6.63 Upper QD2 LEU 76 - QG2 ILE 96 3.13 12 0.13 0.37 +++ +++ ++* +++ # peak 3229 # SUP 2.24 Upper QD1 LEU 82 - QD1 ILE 96 4.64 12 0.14 0.36 +++ * ++ ++++ ++ # peak 3233 # SUP 0.75 Upper HB ILE 96 - QD1 ILE 96 2.97 20 0.23 0.24 +++++++*++++++++++++ # peak 3235 # SUP 4.30 Upper QD2 LEU 82 - QG1 ILE 96 4.30 15 0.16 0.33 ++ + ++ + ++++*++++ # peak 3242 # SUP 0.75 Upper QG2 ILE 96 - HB2 TYR 97 4.28 18 0.15 0.23 +*++ +++++++++++++ + # peak 3246 # SUP 3.99 Upper QD2 LEU 76 - HN TYR 81 4.86 7 0.06 0.25 + + + *+ ++ # peak 3269 # SUP 1.97 Upper HG3 PRO 33 - HA LYS+ 55 4.78 11 0.11 0.26 * +++ + + +++++ # peak 3291 # SUP 2.94 Upper HD2 PRO 33 - QG PRO 35 4.50 20 0.62 0.78 ++++++++*+++++++++++ # peak 3296 # SUP 4.06 Upper HD1 TRP 50 - HB2 ASN 69 4.18 8 0.10 0.33 +*+ + ++++ # peak 53 # SUP 2.58 Upper QD1 LEU 42 - HH2 TRP 67 4.82 10 0.13 0.44 + ++ + * +++ + + # peak 85 # SUP 1.50 Upper QG2 VAL 7 - QE TYR 31 4.42 8 0.11 0.44 +* + ++++ + # peak 150 # SUP 2.31 Upper QD1 ILE 95 - QE TYR 97 4.64 15 0.14 0.24 +*++++++++ ++ +++ # peak 151 # SUP 2.97 Upper HB2 LEU 42 - QD PHE 92 4.22 12 0.20 0.56 ++++ *+ ++ ++++ # peak 161 # SUP 4.07 Upper QD PHE 92 - QG2 VAL 94 4.95 17 0.28 0.70 ++++++*++++ +++ +++ # peak 167 # SUP 2.33 Upper QD TYR 45 - HN VAL 94 4.42 18 0.27 0.48 +*+++ ++++++ +++++++ # peak 184 # SUP 2.90 Upper HA TYR 31 - QE TYR 31 4.41 20 0.36 1.33 ++++++++++++++++*+++ # peak 198 # SUP 4.04 Upper QE TYR 97 - HN GLY 98 4.83 20 0.28 0.39 +++++++++++++++++*++ # peak 201 # SUP 2.07 Upper QD TYR 31 - HN PHE 32 4.37 13 0.14 0.31 ++ +++ ++++* ++ + # peak 219 # SUP 5.10 Upper QE PHE 9 - QD PHE 32 4.95 20 0.41 0.58 +*++++++++++++++++++ # peak 224 # SUP 0.75 Upper HA ASN 29 - QE PHE 32 4.28 12 0.15 0.46 +++ *+ ++ + ++ ++ # peak 239 # SUP 0.75 Upper QB PHE 32 - QD PHE 36 3.97 20 0.60 1.47 +++++++++++++++*++++ # peak 250 # SUP 1.91 Upper QE PHE 9 - HD3 PRO 25 5.06 9 0.10 0.30 +*+ +++ + + + # peak 271 # SUP 0.75 Upper HN LEU 26 - QD PHE 28 4.80 12 0.29 0.77 *+ +++ ++ +++ ++ # peak 281 # SUP 3.17 Upper QG2 ILE 24 - QD PHE 28 4.05 11 0.20 0.52 +++ ++++ + + * + # peak 282 # SUP 4.23 Upper QE PHE 9 - HN PHE 92 5.16 19 0.39 0.79 +++++++++++ ++*+++++ # peak 289 # SUP 0.75 Upper QE PHE 32 - HN MET 54 5.27 14 0.19 0.59 +++ +++ + +++ +*++ # peak 301 # SUP 0.75 Angle PSI VAL 7 141.00 161.00 18 14.68 23.98 ++++++++++++*+ ++ ++ Angle PHI GLN 8 224.00 260.00 16 9.37 18.65 * ++++ + ++ ++++++++ Angle PSI PHE 9 150.00 170.00 7 3.45 8.33 + * + + ++ + Angle PHI SER 15 286.00 306.00 14 5.17 9.22 ++ +++*++++ + +++ Angle PHI LYS+ 17 250.00 290.00 12 6.50 11.91 ++ + *+++ + +++ + Angle PHI SER 19 286.00 306.00 7 3.50 8.45 +++* ++ + Angle PHI SER 21 200.00 268.00 19 11.24 17.22 +++++++++*++ +++++++ Angle PHI ILE 24 247.00 301.00 13 6.94 12.40 ++ ++ ++ ++++*++ Angle PSI ILE 24 110.00 132.00 19 10.24 15.15 *++++ ++++++++++++++ Angle PHI LEU 26 286.00 310.00 10 4.75 9.73 * + + + + ++ + ++ Angle PHI PHE 28 272.00 306.00 10 5.38 11.31 +++ + + + +*++ Angle PSI ASN 29 314.00 336.00 13 7.03 16.11 + ++ *+ ++++ + ++ + Angle PHI TYR 31 253.00 291.00 6 4.37 16.07 * + ++ + + Angle PSI TYR 31 333.00 9.00 14 6.21 15.00 ++++ +++ +++ +*++ Angle PSI PRO 33 137.00 161.00 20 75.65 96.81 +++++++++++++++++*++ Angle PHI ALA 34 211.00 263.00 20 100.56 109.67 +++++++++*++++++++++ Angle PSI ALA 34 132.00 160.00 20 129.36 134.04 +++++++++++++++++*++ Angle PSI PRO 35 131.00 155.00 20 110.73 116.15 ++++++++++++++++*+++ Angle PHI PHE 36 224.00 290.00 20 64.94 71.45 +++++++++++++++++++* Angle PSI PHE 36 109.00 147.00 20 40.31 41.78 ++++++++*+++++++++++ Angle PSI PRO 37 137.00 159.00 11 6.42 11.24 + ++ ++++* + ++ Angle PHI THR 39 206.00 248.00 20 21.65 26.24 ++++++++++++++++++*+ Angle PSI THR 39 152.00 178.00 7 3.63 10.84 + + +++ +* Angle PSI VAL 40 140.00 162.00 20 16.71 23.52 +++++*++++++++++++++ Angle PHI ASP- 41 218.00 250.00 20 12.38 17.25 ++++++++++++++*+++++ Angle PSI ASP- 44 137.00 167.00 9 5.40 20.32 + ++ + ++* ++ Angle PSI SER 49 137.00 161.00 18 6.96 9.15 ++++ *+++++++++ ++++ Angle PSI ARG+ 53 121.00 153.00 18 10.62 15.39 ++ +++ ++++++++++++* Angle PSI ARG+ 57 99.00 131.00 8 4.47 9.98 *++ + + + + + Angle PHI GLU- 59 249.00 269.00 16 7.61 11.59 + ++++++ ++ ++*++++ Angle PSI GLU- 59 320.00 2.00 7 3.99 7.72 *+ ++ + + + Angle PSI VAL 61 122.00 148.00 8 4.85 16.68 +++ + + * + + Angle PHI PHE 62 219.00 251.00 7 3.91 7.15 + ++ + + * + Angle PSI PHE 62 133.00 161.00 8 5.64 15.16 ++ + +* + ++ Angle PSI LEU 63 104.00 142.00 6 3.13 7.00 + + + *++ Angle PHI VAL 65 277.00 303.00 12 5.68 11.44 + + +++ *+++ +++ Angle PSI VAL 65 123.00 143.00 10 4.71 7.85 + + +++ + +* ++ Angle PHI LEU 76 50.00 70.00 8 4.35 10.34 +++ ++*+ + Angle PSI LEU 76 7.00 49.00 9 5.06 10.82 + + + ++ + *+ + Angle PHI ASP- 78 273.00 307.00 9 5.00 8.70 + ++ ++ +*+ + Angle PSI LYS+ 80 135.00 163.00 20 9.44 17.58 ++++++++++++++*+++++ Angle PSI TYR 81 130.00 158.00 8 4.85 10.87 + + + *++ + + Angle PSI GLN 83 125.00 145.00 8 4.69 17.06 + + ++* +++ Angle PHI ILE 85 234.00 262.00 7 2.98 6.57 + +++++ * Angle PSI ILE 85 116.00 136.00 10 10.84 27.07 + + +*+ ++++ + Angle PHI TYR 86 233.00 253.00 12 6.84 13.00 +++ ++* ++++ + + Angle PSI ARG+ 90 109.00 147.00 20 16.15 29.76 +++++++*++++++++++++ Angle PHI THR 91 224.00 256.00 18 11.31 19.61 *+++++++++++++ +++ + Angle PHI PHE 92 232.00 254.00 9 4.98 10.94 +++ + ++* + + Angle PHI TYR 93 236.00 268.00 6 3.00 9.79 + + + + * + Angle PSI ILE 95 117.00 143.00 17 8.46 14.84 +++ + ++++++++*++++ 231 violated distance constraints. 51 violated angle constraints. RMSDs for residues 5..95: Average backbone RMSD to mean : 0.61 +/- 0.10 A (0.43..0.84 A) Average heavy atom RMSD to mean : 1.29 +/- 0.09 A (1.11..1.45 A)