Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 113.84 189 71.2 1.64 38 35.9 0.60 35 908.9141.89 2 114.79 183 70.8 1.68 38 34.6 0.59 42 964.3140.37 3 114.91 175 69.9 1.74 40 35.3 0.61 40 953.8140.06 4 115.07 184 72.8 1.71 36 35.5 0.65 38 903.6141.20 5 115.36 182 71.7 1.64 47 38.1 0.56 36 934.3140.63 6 115.39 182 70.7 1.66 36 34.3 0.60 38 956.3137.79 7 115.58 175 70.4 1.70 44 36.9 0.63 41 934.2141.93 8 115.70 184 73.8 1.69 35 35.2 0.59 43 945.2136.22 9 116.20 189 71.9 1.69 42 36.7 0.59 44 959.5140.94 10 116.39 191 75.3 1.70 32 33.3 0.55 47 1019.4136.75 11 116.79 179 71.8 1.69 39 35.2 0.66 45 939.6138.33 12 117.07 209 78.7 1.66 39 37.0 0.59 42 986.5140.20 13 117.08 195 74.4 1.72 43 36.7 0.54 40 959.2140.73 14 117.19 189 74.0 1.69 42 36.9 0.63 44 1006.9140.33 15 117.32 206 76.1 1.69 45 37.1 0.54 39 981.7142.19 16 117.32 176 71.5 1.67 47 40.1 0.65 42 967.3140.55 17 117.40 182 72.8 1.66 43 37.5 0.70 39 966.0136.62 18 117.74 188 74.4 1.69 47 37.6 0.66 36 944.4141.59 19 117.88 185 73.6 1.72 40 36.2 0.56 45 954.1140.30 20 118.02 185 75.1 1.68 36 34.5 0.68 41 970.1135.17 Ave 116.35 186 73.0 1.69 40 36.2 0.61 41 957.8139.69 +/- 1.17 9 2.2 0.02 4 1.5 0.05 3 27.5 2.05 Min 113.84 175 69.9 1.64 32 33.3 0.54 35 903.6135.17 Max 118.02 209 78.7 1.74 47 40.1 0.70 47 1019.4142.19 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 3.76 7 0.08 0.28 ++ +++ +* # peak 687 # SUP 3.69 Upper HN VAL 7 - QG2 ILE 85 5.00 12 0.28 0.77 + + ++ ++++*+ + + # peak 699 # SUP 2.32 Upper HN GLN 8 - QG2 ILE 85 5.50 10 0.27 0.71 + ++ *+ +++ ++ # peak 719 # SUP 7.14 Upper HN PHE 9 - QE LYS+ 11 5.21 17 0.44 0.81 *++++ + ++ +++++++++ # peak 745 # SUP 0.63 Upper HN LYS+ 11 - QD1 LEU 22 5.50 13 0.18 0.54 ++++ + ++ + ++ *++ # peak 781 # SUP 0.97 Upper HN PHE 13 - HB2 TYR 81 5.29 13 0.19 0.47 + + + +++ +++*++ + # peak 794 # SUP 2.48 Upper HN LYS+ 17 - HB2 GLU- 23 4.79 20 0.48 0.82 +++*++++++++++++++++ # peak 867 # SUP 1.19 Upper HN SER 19 - HB3 LYS+ 20 5.01 12 0.13 0.26 ++ + +* ++++ +++ # peak 900 # SUP 3.53 Upper HG3 LYS+ 17 - HN SER 19 5.32 12 0.11 0.27 + ++ + * +++++ ++ # peak 901 # SUP 3.75 Upper HN LYS+ 20 - HD1 TRP 67 5.50 7 0.10 0.43 + * + + + + + # peak 907 # SUP 1.74 Upper HN SER 21 - HA GLU- 68 4.90 9 0.09 0.24 + ++* + + + ++ # peak 924 # SUP 0.99 Upper HN LEU 22 - QG2 THR 64 3.80 20 0.80 1.53 +++++++++++++++++++* # peak 947 # SUP 3.80 Upper HD3 PRO 25 - HN LEU 26 3.77 20 1.69 1.74 ++*+++++++++++++++++ # peak 983 # SUP 4.54 Upper HN ALA 34 - HA PRO 37 4.03 20 0.76 0.91 +++++++++*++++++++++ # peak 1056 # SUP 0.75 Upper HN ALA 34 - QG PRO 35 3.99 20 0.81 0.90 +++++*++++++++++++++ # peak 1058 # SUP 2.65 Upper QG2 VAL 40 - HN LEU 42 5.25 10 0.15 0.47 + +++ + + +*+ + # peak 1116 # SUP 3.79 Upper HN LEU 42 - QD PHE 92 5.50 13 0.13 0.43 ++ + ++ +++++ *++ # peak 1118 # SUP 6.94 Upper HN LEU 43 - QG2 VAL 52 4.92 16 0.21 0.63 ++*+++++ ++++++++ # peak 1129 # SUP 1.29 Upper HN ASP- 44 - HN VAL 94 5.17 9 0.11 0.36 ++ + * +++ + + # peak 1132 # SUP 4.62 Upper HN ASP- 44 - HH2 TRP 50 5.50 6 0.07 0.16 ++ * +++ # peak 1135 # SUP 0.99 Upper QD2 LEU 43 - HN ASP- 44 4.67 14 0.11 0.19 + *++ +++++ ++ +++ # peak 1145 # SUP 6.00 Upper HE1 TRP 50 - HA PHE 70 5.01 8 0.07 0.25 ++*+ + + + + # peak 1183 # SUP 1.27 Upper HN LYS+ 55 - HA THR 64 5.21 20 0.34 0.47 ++++++++++++++++++*+ # peak 1216 # SUP 2.51 Upper HN ARG+ 57 - HA LYS+ 60 4.66 14 0.16 0.43 + *++++++ ++ ++ + + # peak 1242 # SUP 1.81 Upper HN ARG+ 57 - QD LYS+ 60 4.45 17 0.34 0.73 ++ ++ +++++++++ +++* # peak 1243 # SUP 1.85 Upper HG2 MET 54 - HN LEU 63 5.18 7 0.14 0.69 + +* + + + + # peak 1306 # SUP 0.75 Upper HG3 MET 54 - HN THR 64 5.03 19 0.32 0.70 +++++++ *+++++++++++ # peak 1315 # SUP 4.79 Upper HN ASN 69 - QB LYS+ 72 5.27 9 0.10 0.42 + ++ + + + * ++ # peak 1374 # SUP 3.25 Upper HA ASN 69 - HN ASP- 73 4.80 11 0.15 0.36 ++ +++ +++++ * # peak 1448 # SUP 2.13 Upper HN ASN 74 - QD1 ILE 96 5.17 11 0.15 0.43 ++++* +++ +++ # peak 1464 # SUP 2.25 Upper HB3 PHE 13 - HN LEU 76 4.84 20 0.58 0.88 ++++++++++++++++++*+ # peak 1481 # SUP 0.75 Upper HN ILE 14 - HN ASP- 78 5.13 20 0.33 0.54 +++*++++++++++++++++ # peak 1497 # SUP 2.07 Upper HN TYR 81 - HG LEU 82 4.66 20 0.81 1.06 +++++++++++++++++++* # peak 1540 # SUP 3.12 Upper HH2 TRP 67 - HN GLN 83 5.12 15 0.22 0.63 + ++++++*+++++++ # peak 1555 # SUP 1.08 Upper HB3 ASP- 89 - HN THR 91 5.02 10 0.13 0.41 + ++++ + + +*+ # peak 1646 # SUP 3.62 Upper HB ILE 85 - HN TYR 93 4.67 8 0.16 1.10 +++* ++ + + # peak 1656 # SUP 2.25 Upper QE TYR 93 - HN VAL 94 3.97 20 0.67 0.92 +*++++++++++++++++++ # peak 1663 # SUP 4.27 Upper HB3 PHE 92 - HN VAL 94 4.78 20 0.66 0.92 ++++++++++++++*+++++ # peak 1665 # SUP 3.82 Upper QG2 VAL 94 - HN ILE 96 5.32 16 0.17 0.35 ++++ +*++ ++++ ++++ # peak 1697 # SUP 3.21 Upper HA LYS+ 11 - QD LYS+ 11 3.87 13 0.22 0.60 +*++ + ++++++ + + # peak 106 # SUP 4.66 Upper HB2 LEU 22 - QD2 LEU 22 2.40 15 0.14 0.32 +++++++ +* ++++ ++ # peak 657 # SUP 5.68 Upper QB ALA 34 - HB3 PRO 37 3.94 20 1.09 1.16 ++*+++++++++++++++++ # peak 1480 # SUP 2.25 Upper HA THR 64 - QG1 VAL 65 3.46 20 0.77 0.95 +*++++++++++++++++++ # peak 1500 # SUP 3.49 Upper QG2 VAL 7 - HG3 ARG+ 88 4.50 7 0.10 0.51 + + + + +* + # peak 1515 # SUP 3.24 Upper HA GLN 8 - QG2 ILE 85 4.54 6 0.10 0.58 + + +*+ + # peak 1516 # SUP 3.71 Upper HB2 GLN 8 - QG2 ILE 85 4.54 7 0.16 0.65 ++ *+ +++ # peak 1517 # SUP 6.74 Upper QG2 VAL 7 - QG GLN 8 4.61 8 0.14 0.67 ++ +++ * + + # peak 1519 # SUP 4.12 Upper QB LYS+ 80 - QD TYR 97 4.54 18 0.21 0.39 ++++++ + ++++++++++* # peak 1532 # SUP 1.72 Upper QG GLN 8 - HN PHE 9 4.12 11 0.11 0.35 ++ ++* ++ + + ++ # peak 1558 # SUP 2.76 Upper HG3 MET 10 - QE TYR 97 4.28 13 0.17 0.50 + ++++ +*++ ++++ # peak 1569 # SUP 0.75 Upper HN MET 10 - HG3 MET 10 4.26 15 0.20 0.35 +++ ++ ++ ++++ *+++ # peak 1570 # SUP 5.45 Upper HB2 LYS+ 11 - HB3 LEU 82 4.51 13 0.21 0.58 ++ + + ++ *+++ +++ # peak 1595 # SUP 1.71 Upper QE LYS+ 11 - QD PRO 12 4.00 20 0.42 0.85 +++++*++++++++++++++ # peak 1596 # SUP 4.91 Upper QE LYS+ 11 - HN GLU- 23 4.48 17 0.33 0.56 +++*+++ ++ ++++ ++++ # peak 1605 # SUP 2.25 Upper QG PRO 12 - HN PHE 13 4.71 16 0.15 0.24 ++ +++ +++++ ++++ +* # peak 1611 # SUP 4.45 Upper QD1 ILE 14 - HN LYS+ 17 4.33 20 0.43 0.63 +++*++++++++++++++++ # peak 1653 # SUP 5.30 Upper HN PHE 13 - QD1 ILE 14 4.63 14 0.15 0.36 *+++ ++ +++++++ + # peak 1655 # SUP 5.08 Upper HA GLU- 68 - HB VAL 71 3.81 8 0.07 0.19 + *+ + ++ + + # peak 1658 # SUP 3.24 Upper QB SER 15 - HN LYS+ 17 4.24 20 0.41 0.67 +*++++++++++++++++++ # peak 1684 # SUP 6.83 Upper HN LYS+ 17 - HB3 SER 18 4.64 6 0.20 0.77 + +++ +* # peak 1706 # SUP 5.72 Upper HN LYS+ 17 - HB2 SER 18 4.27 12 0.16 0.42 + ++++ + + ++ +*+ # peak 1709 # SUP 5.91 Upper QD2 LEU 22 - HG LEU 82 3.50 20 0.44 0.67 +++++*++++++++++++++ # peak 1750 # SUP 1.94 Upper QD2 LEU 22 - HA ILE 24 4.70 16 0.33 0.60 +++++ ++++ *++++++ # peak 1754 # SUP 1.70 Upper QD2 LEU 63 - HA THR 64 4.22 15 0.43 0.96 + ++++ + ++++++*++ # peak 1767 # SUP 3.90 Upper HN ILE 14 - HG3 GLU- 23 5.11 8 0.07 0.26 + + + + *+++ # peak 1792 # SUP 0.75 Upper QD1 ILE 24 - HD2 PRO 25 4.30 19 0.66 0.80 +++++++++++*+++++++ # peak 1819 # SUP 5.99 Upper QD1 ILE 24 - HG LEU 63 3.52 12 0.36 0.78 *++ + +++++ + + + # peak 1820 # SUP 0.97 Upper HN ILE 24 - HG12 ILE 24 4.29 16 0.18 0.29 +++*+++ + ++++++ ++ # peak 1828 # SUP 6.85 Upper HB2 SER 18 - HA SER 19 3.87 20 0.33 0.56 ++++++++*+++++++++++ # peak 1841 # SUP 3.13 Upper HN ILE 24 - HA PRO 25 4.28 20 0.76 0.88 +*++++++++++++++++++ # peak 1844 # SUP 4.75 Upper HA LEU 26 - HG LEU 26 3.33 11 0.12 0.31 ++ *+ +++ + +++ # peak 1864 # SUP 3.93 Upper HG LEU 26 - HE3 LYS+ 60 4.82 8 0.10 0.27 ++ +++ + * + # peak 1868 # SUP 0.75 Upper HN LEU 26 - QD1 LEU 26 3.94 6 0.07 0.26 ++ ++ * + # peak 1885 # SUP 6.06 Upper QB ASN 29 - QD PHE 32 4.00 9 0.10 0.29 +++ +* + + ++ # peak 1910 # SUP 0.75 Upper QG2 VAL 7 - HB2 TYR 31 4.67 6 0.07 0.35 ++ + * ++ # peak 1922 # SUP 2.44 Upper QB ALA 34 - QG PRO 37 4.33 19 0.28 0.38 ++*++++++ ++++++++++ # peak 1938 # SUP 2.25 Upper HN PHE 36 - HB2 PRO 37 4.30 20 1.10 1.40 +++++++++*++++++++++ # peak 1953 # SUP 3.87 Upper HN PHE 36 - HB3 PRO 37 4.06 20 0.42 0.89 +++++++++*++++++++++ # peak 1955 # SUP 3.87 Upper HB3 PRO 33 - HD3 PRO 35 3.77 16 0.20 0.33 +++++*+ + ++++++ ++ # peak 1959 # SUP 4.76 Upper HD2 PRO 33 - HD3 PRO 35 4.86 16 0.54 0.79 +++++*+ + ++++++ ++ # peak 1975 # SUP 4.59 Upper HN TYR 31 - HA PHE 32 4.39 16 0.18 0.51 + + ++*+++++ ++++++ # peak 1991 # SUP 3.60 Upper HA PRO 33 - HN ILE 38 3.83 20 0.30 0.37 ++++*+++++++++++++++ # peak 2001 # SUP 0.75 Upper HB2 PRO 33 - HN ILE 38 4.36 20 1.37 1.63 +++++++*++++++++++++ # peak 2002 # SUP 0.75 Upper HB2 PRO 33 - HA LYS+ 55 4.67 16 0.19 0.44 ++ +++ ++++++ +*+ ++ # peak 2005 # SUP 2.76 Upper HB3 PRO 33 - HG3 LYS+ 56 4.09 10 0.21 0.77 + + ++ + + + ++ * # peak 2011 # SUP 4.88 Upper HG2 PRO 33 - QE MET 54 4.10 15 0.17 0.39 +++++*+++ ++ ++ ++ # peak 2015 # SUP 3.72 Upper QE PHE 32 - HD2 PRO 33 4.95 16 0.31 0.48 +++++++ + +*++++ ++ # peak 2030 # SUP 3.55 Upper QG2 ILE 38 - QD1 ILE 38 2.40 20 0.27 0.35 ++++*+++++++++++++++ # peak 2038 # SUP 6.88 Upper HA ILE 38 - QD1 ILE 38 3.66 20 0.41 0.44 ++++++++*+++++++++++ # peak 2056 # SUP 6.28 Upper QG2 ILE 38 - HA THR 39 4.69 20 0.66 0.77 ++++*+++++++++++++++ # peak 2067 # SUP 4.96 Upper HN ILE 38 - QD1 ILE 38 4.02 19 0.14 0.18 ++++++++*++++ ++++++ # peak 2081 # SUP 6.28 Upper HN ILE 38 - HB ILE 38 3.64 20 0.34 0.37 ++++*+++++++++++++++ # peak 2086 # SUP 6.00 Upper HN ILE 38 - QG2 ILE 38 3.61 13 0.11 0.14 ++ +++ ++ ++ +++ * # peak 2088 # SUP 6.31 Upper QG1 VAL 40 - HG3 MET 54 3.49 15 0.24 0.50 + +++++*++++ ++ ++ # peak 2103 # SUP 0.66 Upper QG2 VAL 40 - HB VAL 52 3.55 11 0.16 0.39 +++++ + *+ +++ # peak 2106 # SUP 1.47 Upper HA THR 39 - QG2 VAL 40 4.08 8 0.51 1.30 * + ++ ++ + + # peak 2109 # SUP 4.11 Upper HA THR 39 - QG1 VAL 40 3.40 18 0.34 0.57 ++ ++ ++++*+++++++++ # peak 2114 # SUP 4.02 Upper QG1 VAL 40 - HB2 ASP- 41 4.50 20 0.78 1.02 ++++++++++++++++++*+ # peak 2122 # SUP 3.68 Upper QE PHE 32 - QG2 VAL 40 3.82 15 0.27 0.55 +++++ ++++ +++ *+ + # peak 2136 # SUP 0.74 Upper QG2 VAL 40 - QD PHE 92 3.83 6 0.07 0.35 + *++ + + # peak 2137 # SUP 0.75 Upper QD1 LEU 42 - QD1 LEU 76 3.51 11 0.37 0.92 ++ ++ + ++++* + # peak 2163 # SUP 0.68 Upper QD1 LEU 42 - QD2 LEU 43 3.60 20 1.10 1.53 ++++++++*+++++++++++ # peak 2165 # SUP 5.91 Upper QD2 LEU 42 - QD1 LEU 76 3.34 20 0.64 0.98 ++++*+++++++++++++++ # peak 2175 # SUP 0.68 Upper QD2 LEU 42 - QG2 VAL 52 3.41 16 0.22 0.54 ++* ++++ + +++++++ + # peak 2176 # SUP 2.22 Upper HN LEU 42 - HG LEU 42 4.47 6 0.06 0.27 + + +* + + # peak 2192 # SUP 6.60 Upper HB2 LEU 42 - HA SER 49 4.95 19 0.32 0.61 ++++++++++++++*+++ + # peak 2195 # SUP 1.27 Upper QD1 LEU 42 - HH2 TRP 67 4.53 12 0.16 0.50 ++ + +++ +++++ * # peak 2198 # SUP 1.50 Upper QD2 LEU 42 - QD TYR 93 4.32 7 0.08 0.28 *++ ++ ++ # peak 2202 # SUP 6.07 Upper HN LEU 42 - QD2 LEU 42 3.87 20 0.44 0.68 ++*+++++++++++++++++ # peak 2206 # SUP 7.17 Upper HA LEU 42 - HG LEU 43 4.85 20 0.50 0.72 ++++++++++++++*+++++ # peak 2233 # SUP 6.52 Upper HA LEU 42 - QD1 LEU 43 3.90 19 0.26 0.49 ++++++ +++++++*+++++ # peak 2239 # SUP 7.81 Upper QD2 LEU 43 - QB SER 49 2.98 18 0.22 0.32 ++++++ ++++*++ +++++ # peak 2246 # SUP 4.96 Upper QD1 LEU 43 - QE TYR 93 3.91 16 0.24 0.45 ++ *++ ++ ++++ +++++ # peak 2249 # SUP 3.86 Upper QD1 LEU 43 - QD TYR 93 4.15 18 0.34 0.51 + +++* +++++++++++++ # peak 2250 # SUP 5.85 Upper QD2 LEU 43 - QE TYR 93 4.00 19 0.34 0.77 ++++++* ++++++++++++ # peak 2255 # SUP 4.07 Upper QD2 LEU 43 - HN TRP 50 3.97 14 0.15 0.29 + ++ ++++++++ ++ * # peak 2260 # SUP 3.30 Upper HG LEU 43 - HN ASP- 44 4.82 15 0.27 0.62 + ++++ ++++++ ++ +* # peak 2261 # SUP 5.98 Upper HB3 LEU 43 - HN PHE 92 4.84 15 0.17 0.44 +++ ++*++ ++ +++++ # peak 2268 # SUP 2.18 Upper HN ARG+ 48 - HD2 ARG+ 48 4.65 9 0.10 0.22 ++ + + *+ + ++ # peak 2298 # SUP 7.58 Upper HG LEU 43 - QB SER 49 4.13 12 0.11 0.22 ++ * ++++++++ + # peak 2325 # SUP 2.25 Upper QB SER 49 - HB3 TRP 50 3.96 20 0.70 0.85 +++++++++++++++++++* # peak 2330 # SUP 3.52 Upper HN VAL 40 - QG2 THR 51 4.12 10 0.09 0.30 + +*+ ++ + + + + # peak 2360 # SUP 3.29 Upper HN VAL 40 - HA VAL 52 4.88 16 0.20 0.47 +++++++ +++++*+++ # peak 2367 # SUP 3.17 Upper QG2 VAL 52 - HN ARG+ 53 3.98 17 0.23 0.40 ++++++ ++*+ ++++++ + # peak 2374 # SUP 4.77 Upper QG2 VAL 52 - HN TRP 67 4.18 7 0.07 0.40 + + *+ + + + # peak 2376 # SUP 7.35 Upper QG1 VAL 52 - HA LEU 63 3.88 15 0.25 0.67 ++++++ +++*++ ++ + # peak 2380 # SUP 3.00 Upper HA THR 51 - QG1 VAL 52 4.36 14 0.46 1.06 + ++++ ++++ + ++*+ # peak 2381 # SUP 4.10 Upper HA TRP 50 - QG2 VAL 52 4.38 18 0.24 0.52 +++++++++++ + ++++*+ # peak 2396 # SUP 2.17 Upper HG LEU 42 - QG1 VAL 52 3.85 8 0.11 0.50 + + + +++ * + # peak 2403 # SUP 2.26 Upper QE MET 54 - QD2 LEU 63 3.25 20 0.71 0.99 +++++++++++++++++++* # peak 2431 # SUP 5.91 Upper QE MET 54 - QG1 VAL 61 2.96 6 0.05 0.24 + * + + + + # peak 2432 # SUP 4.97 Upper QE MET 54 - HG3 LYS+ 56 2.82 14 0.16 0.55 +++ + + + ++++ ++*+ # peak 2434 # SUP 3.77 Upper QE MET 54 - HE2 LYS+ 56 3.55 11 0.15 0.47 + + ++*+ + ++ ++ # peak 2438 # SUP 2.18 Upper HG2 MET 54 - HN LYS+ 55 4.73 6 0.07 0.50 + + + + + * # peak 2472 # SUP 5.85 Upper QE PHE 32 - QE MET 54 3.13 19 0.31 0.51 +* +++++++++++++++++ # peak 2476 # SUP 2.62 Upper HB3 LYS+ 55 - QB PHE 62 4.96 20 0.37 0.98 ++++++++++++++++*+++ # peak 2486 # SUP 1.98 Upper QG LYS+ 55 - HG3 LYS+ 56 3.75 18 0.30 0.69 +++++*++ +++++ +++++ # peak 2492 # SUP 6.32 Upper HG2 LYS+ 56 - HN ARG+ 57 4.67 19 0.37 0.96 ++++++++++++++++++ * # peak 2528 # SUP 4.36 Upper HD3 LYS+ 56 - QG2 VAL 61 3.94 19 0.29 0.50 +++++++++++*++++++ + # peak 2537 # SUP 4.05 Upper HD2 LYS+ 56 - QG2 VAL 61 3.81 7 0.07 0.22 + + + ++ * + # peak 2543 # SUP 4.56 Upper HD2 PRO 33 - HE3 LYS+ 56 4.67 11 0.17 0.52 +++* ++ + ++ + + # peak 2562 # SUP 1.50 Upper QD2 LEU 26 - HB3 GLU- 59 3.80 14 0.21 0.60 ++++*++ + + +++ + + # peak 2587 # SUP 1.87 Upper QD1 ILE 24 - QG2 VAL 61 3.85 20 0.30 0.42 +++++++++++++++*++++ # peak 2606 # SUP 1.45 Upper HG12 ILE 24 - QG1 VAL 61 3.49 8 0.12 0.41 ++ + + + +* + # peak 2610 # SUP 0.75 Upper QG2 VAL 61 - QD PHE 62 3.55 17 0.35 0.90 ++++++++ ++* ++ ++++ # peak 2628 # SUP 3.39 Upper QE PHE 32 - QG2 VAL 61 3.50 18 0.46 1.00 +++++++ + *+++++++++ # peak 2629 # SUP 2.00 Upper HN VAL 61 - QG2 VAL 61 3.65 11 0.11 0.23 + + ++ ++++++* # peak 2633 # SUP 4.89 Upper QG1 VAL 61 - QD PHE 62 3.49 20 0.45 0.60 +*++++++++++++++++++ # peak 2636 # SUP 4.06 Upper HN LYS+ 55 - QG1 VAL 61 4.06 11 0.17 0.47 + +++ *+ + + + + + # peak 2640 # SUP 6.25 Upper HA VAL 52 - QD1 LEU 63 4.81 11 0.20 0.71 ++* + ++ ++ + + + # peak 2662 # SUP 2.25 Upper HN LEU 22 - QD1 LEU 63 4.78 7 0.10 0.36 + ++ +*++ # peak 2674 # SUP 4.98 Upper QB PHE 62 - QD2 LEU 63 4.68 20 0.49 0.61 ++++++++++++++*+++++ # peak 2680 # SUP 4.70 Upper HN LEU 63 - QD2 LEU 63 3.77 14 0.12 0.25 ++ + ++ ++++++* + + # peak 2690 # SUP 7.50 Upper HN MET 54 - QG2 THR 64 5.18 7 0.07 0.24 + +++ +* + # peak 2699 # SUP 2.82 Upper HN LEU 63 - QG2 THR 64 4.12 20 0.31 0.53 +++++++++++++++++++* # peak 2701 # SUP 5.15 Upper QG1 VAL 65 - HN GLU- 68 4.58 20 0.77 0.97 +++++++++*++++++++++ # peak 2719 # SUP 1.97 Upper QG2 VAL 65 - HN GLU- 68 3.76 20 0.53 0.69 ++*+++++++++++++++++ # peak 2722 # SUP 2.49 Upper HG3 GLU- 68 - HG3 LYS+ 72 4.81 6 0.06 0.17 ++ ++ +* # peak 2734 # SUP 1.50 Upper HA LYS+ 20 - HG3 GLU- 68 5.05 7 0.08 0.30 ++ * + + + + # peak 2737 # SUP 1.74 Upper QB GLU- 68 - HG3 LYS+ 72 4.27 7 0.07 0.41 + + ++ *++ # peak 2745 # SUP 4.52 Upper HD1 TRP 50 - HB3 ASN 69 3.93 7 0.12 0.39 + + ++ +*+ # peak 2759 # SUP 4.26 Upper QB GLU- 68 - QG2 VAL 71 4.29 13 0.30 0.79 + +++ ++ ++ ++ + +* # peak 2779 # SUP 3.83 Upper HA SER 19 - QG2 VAL 71 4.33 13 0.23 0.82 *+ + + ++++++ ++ + # peak 2790 # SUP 0.75 Upper QG2 VAL 71 - HN LEU 76 3.46 15 0.27 0.63 +*++++++++ ++ +++ # peak 2799 # SUP 4.33 Upper QG2 VAL 71 - QD2 LEU 76 2.94 20 0.78 1.12 ++*+++++++++++++++++ # peak 2863 # SUP 3.91 Upper QD2 LEU 76 - QD2 LEU 82 3.02 15 0.21 0.50 + +++++ + ++*+++++ # peak 2864 # SUP 3.25 Upper QD2 LEU 76 - QD1 LEU 82 4.12 6 0.05 0.24 * ++++ + # peak 2866 # SUP 3.24 Upper HB3 PHE 13 - QD2 LEU 76 4.23 13 0.17 0.64 ++ + + ++*++++++ # peak 2870 # SUP 0.75 Upper QD1 LEU 76 - QG LYS+ 80 4.56 20 0.45 0.81 +++++++++++++++*++++ # peak 2878 # SUP 1.43 Upper HG LEU 76 - HN GLU- 77 5.25 8 0.10 0.33 + + * ++ + ++ # peak 2892 # SUP 6.38 Upper HN LEU 76 - QD1 LEU 76 3.74 17 0.44 0.64 ++++++++++ ++ + ++*+ # peak 2899 # SUP 7.25 Upper HN LYS+ 72 - QD1 LEU 76 4.83 8 0.10 0.33 +++ + + ++* # peak 2900 # SUP 1.50 Upper QG GLU- 77 - HN ASP- 78 4.17 9 0.08 0.22 + +++ +++* + # peak 2912 # SUP 4.11 Upper HA GLU- 77 - QB ASP- 78 4.18 18 0.19 0.29 + +++++++ +++++++++* # peak 2914 # SUP 3.30 Upper HB2 GLU- 77 - QG LYS+ 80 4.79 12 0.14 0.43 ++++++ ++ *++ + # peak 2921 # SUP 3.23 Upper QG GLU- 77 - QG LYS+ 80 4.28 6 0.05 0.16 ++ * + + + # peak 2929 # SUP 3.39 Upper QD1 LEU 22 - HB3 LEU 82 4.61 7 0.07 0.34 +++ +* ++ # peak 2945 # SUP 2.20 Upper HB3 PHE 13 - QD1 LEU 82 4.02 7 0.09 0.34 +*++ + + + # peak 2953 # SUP 3.87 Upper HA TYR 81 - QD1 LEU 82 4.66 20 0.47 0.69 *+++++++++++++++++++ # peak 2956 # SUP 3.10 Upper QD2 LEU 82 - HA GLN 83 3.45 20 1.01 1.46 ++++++++++*+++++++++ # peak 2967 # SUP 4.43 Upper HE3 TRP 67 - QD2 LEU 82 4.20 20 0.45 0.87 ++++++++++++++++++*+ # peak 2985 # SUP 1.74 Upper HN PHE 13 - QD2 LEU 82 4.19 20 0.88 1.19 ++++++++++++++++*+++ # peak 2987 # SUP 1.64 Upper HN LYS+ 11 - QD2 LEU 82 4.79 8 0.14 0.44 + + +* ++ + + # peak 2989 # SUP 2.22 Upper QE PHE 9 - HB2 PHE 84 4.30 8 0.16 0.59 + +++++* + # peak 2995 # SUP 1.39 Upper QE PHE 9 - HB3 PHE 84 4.20 9 0.15 0.62 + +++++* + + # peak 2999 # SUP 1.27 Upper HB ILE 85 - QD1 ILE 85 3.09 11 0.07 0.12 * +++++ + + ++ + # peak 3023 # SUP 5.46 Upper HN ILE 85 - QG2 ILE 85 3.44 12 0.20 0.56 +++++ + *+ ++++ # peak 3029 # SUP 5.30 Upper HN ILE 85 - HG13 ILE 85 4.35 10 0.18 0.50 + + ++ ++*++ + # peak 3032 # SUP 5.04 Upper HN ILE 85 - QD1 ILE 85 3.66 8 0.20 0.56 + +++++ +* # peak 3034 # SUP 5.18 Upper QD1 LEU 43 - QG2 THR 91 2.99 11 0.11 0.24 + ++ + + ++ + *++ # peak 3096 # SUP 1.64 Upper HN ASP- 41 - QG2 THR 91 4.62 17 0.22 0.58 +*+ ++++++++++++++ # peak 3101 # SUP 3.94 Upper QG2 THR 91 - HN TYR 93 3.48 19 0.22 0.31 + +++++++*++++++++++ # peak 3103 # SUP 2.99 Upper QD1 LEU 42 - QG2 VAL 94 3.21 7 0.08 0.33 + * +++ + + # peak 3139 # SUP 3.33 Upper HB3 LEU 42 - QG2 VAL 94 3.61 8 0.14 0.57 + * + + + + ++ # peak 3141 # SUP 3.75 Upper HB2 LEU 42 - QG2 VAL 94 4.04 12 0.29 0.72 ++ ++ ++++*+ + + # peak 3142 # SUP 3.75 Upper HB3 PHE 92 - QG2 VAL 94 4.30 12 0.16 0.47 + + ++ ++ + *+ +++ # peak 3143 # SUP 2.74 Upper QG2 VAL 94 - HN ILE 95 3.74 9 0.24 0.62 + + + +*+ ++ + # peak 3153 # SUP 7.84 Upper QG2 VAL 94 - HA ILE 95 4.75 11 0.17 0.40 +++ ++ + + +*++ # peak 3159 # SUP 6.52 Upper QG2 VAL 94 - HG12 ILE 95 4.86 10 0.24 0.69 *++ ++ + ++++ # peak 3180 # SUP 5.86 Upper QG2 ILE 95 - QD1 ILE 95 2.98 15 0.16 0.22 ++*++++++ + +++++ # peak 3184 # SUP 7.05 Upper QD1 ILE 95 - HN ILE 96 4.85 13 0.10 0.17 + +++ ++ + +++++ * # peak 3220 # SUP 6.63 Upper QD2 LEU 76 - HB ILE 96 4.39 10 0.13 0.38 + ++ + +* + + + + # peak 3226 # SUP 2.25 Upper QG2 ILE 96 - QD1 ILE 96 2.82 7 0.12 0.42 + + + * +++ # peak 3228 # SUP 4.63 Upper QD2 LEU 76 - QG2 ILE 96 3.06 15 0.20 0.43 + + ++++ +*+++++ ++ # peak 3229 # SUP 2.23 Upper QD1 LEU 82 - QD1 ILE 96 4.54 11 0.15 0.48 + ++ ++ +++ ++* # peak 3233 # SUP 0.75 Upper HB ILE 96 - QD1 ILE 96 2.91 12 0.17 0.30 ++ ++++ ++ + + *+ # peak 3235 # SUP 4.30 Upper HA ASN 74 - QD1 ILE 96 4.89 8 0.07 0.23 + + +++ + + * # peak 3238 # SUP 2.25 Upper QD2 LEU 82 - QG1 ILE 96 4.21 12 0.16 0.41 +* +++ ++ + + +++ # peak 3242 # SUP 0.75 Upper QG2 ILE 96 - HB2 TYR 97 4.20 19 0.29 0.41 ++++++ +++++*+++++++ # peak 3246 # SUP 3.99 Upper HZ2 TRP 67 - QD1 ILE 96 5.27 18 0.22 0.40 +++++++ ++++++++*++ # peak 3254 # SUP 0.69 Upper QD2 LEU 76 - HN TYR 81 4.76 19 0.40 0.68 +++++*+++++++++++++ # peak 3269 # SUP 1.95 Upper HG3 PRO 33 - HA LYS+ 55 4.68 19 0.34 0.51 ++*++++++++++++++++ # peak 3291 # SUP 2.89 Upper HG2 PRO 33 - QG PRO 35 3.23 20 0.64 0.86 +++++*++++++++++++++ # peak 3294 # SUP 6.40 Upper HD1 TRP 50 - HB2 ASN 69 4.22 8 0.12 0.41 + + ++ + +*+ # peak 53 # SUP 2.58 Upper HN TRP 50 - HD1 TRP 50 5.50 10 0.10 0.15 + ++ + * + ++ ++ # peak 71 # SUP 5.07 Upper HZ2 TRP 67 - QG1 VAL 71 4.39 7 0.08 0.26 + + + + + * + # peak 84 # SUP 2.21 Upper HB3 SER 21 - HD1 TRP 67 5.33 7 0.09 0.35 * + + + ++ + # peak 88 # SUP 1.97 Upper QG2 ILE 85 - QE TYR 93 4.53 9 0.12 0.57 ++ +++++ +* # peak 125 # SUP 0.75 Upper QD TYR 97 - HA1 GLY 98 5.41 19 0.30 0.42 ++++*++++++++++ ++++ # peak 136 # SUP 2.49 Upper HB3 GLN 83 - QD TYR 97 4.63 20 0.34 0.48 ++++++++++++*+++++++ # peak 140 # SUP 0.75 Upper HB2 LEU 42 - QD PHE 92 4.27 19 0.34 0.62 +++++++ +++++++*++++ # peak 161 # SUP 4.22 Upper QD TYR 45 - HN VAL 94 4.47 20 0.37 0.67 ++++++++++++++*+++++ # peak 184 # SUP 2.92 Upper HA TYR 81 - QE TYR 97 4.45 12 0.18 0.41 +++++ + + + +*++ # peak 197 # SUP 0.02 Upper HA TYR 31 - QE TYR 31 4.46 16 0.15 0.32 ++++++ + +++++* +++ # peak 198 # SUP 3.35 Upper HG12 ILE 95 - QE TYR 97 5.50 13 0.14 0.32 +++++++ * + ++++ # peak 203 # SUP 2.25 Upper QD PHE 32 - QG PRO 35 5.09 19 0.30 0.54 *+++++++++++++++ +++ # peak 235 # SUP 4.47 Upper HA ASN 29 - QE PHE 32 4.32 6 0.05 0.19 *+ + +++ # peak 239 # SUP 0.75 Upper QD PHE 36 - QG PRO 37 4.69 20 0.56 0.70 ++++++++++*+++++++++ # peak 255 # SUP 2.67 Upper HN LEU 26 - QD PHE 28 4.85 19 0.30 0.84 ++ ++++++++++*++++++ # peak 281 # SUP 3.17 Angle PSI VAL 7 141.00 161.00 12 7.39 14.82 ++++ ++ ++ * + ++ Angle PHI GLN 8 224.00 260.00 10 5.06 14.50 ++++ * ++ + + + Angle PSI PHE 9 150.00 170.00 6 4.90 18.62 + + ++ +* Angle PSI MET 10 134.00 158.00 13 6.03 12.65 ++ ++++++ +* +++ Angle PSI PRO 12 134.00 146.00 8 3.70 11.45 + + ++ +++ * Angle PHI PHE 13 227.00 293.00 11 6.81 15.57 ++ +*++ ++ + ++ Angle PHI SER 15 286.00 306.00 6 3.28 10.22 + + * + ++ Angle PHI LYS+ 17 250.00 290.00 9 4.82 13.36 * ++ + +++ ++ Angle PSI LYS+ 17 320.00 0.00 8 3.91 9.86 +++ * ++ + + Angle PHI SER 21 200.00 268.00 8 4.24 6.80 + *+ + +++ + Angle PSI SER 21 142.00 168.00 9 4.05 12.57 * + ++ + ++ ++ Angle PSI ILE 24 110.00 132.00 20 11.74 17.03 +++++++++++++++++++* Angle PSI PRO 25 134.00 158.00 15 6.46 12.44 ++ *++++ ++ +++++ + Angle PHI PHE 28 272.00 306.00 13 5.95 9.55 ++++ +++ ++ ++ +* Angle PHI GLU- 30 281.00 305.00 7 3.77 13.11 + + * + + ++ Angle PSI GLU- 30 314.00 348.00 19 15.06 35.27 ++ ++++++*++++++++++ Angle PHI TYR 31 253.00 291.00 20 18.08 22.16 ++++*+++++++++++++++ Angle PSI TYR 31 333.00 9.00 20 20.37 23.88 +++++++*++++++++++++ Angle PSI PRO 33 137.00 161.00 20 58.00 62.47 ++++++++++++++++++*+ Angle PHI ALA 34 211.00 263.00 20 89.90 95.64 +++++*++++++++++++++ Angle PSI ALA 34 132.00 160.00 20 139.69 142.19 ++++++++++++++*+++++ Angle PSI PRO 35 131.00 155.00 20 91.51 104.13 ++++++++++++++*+++++ Angle PHI PHE 36 224.00 290.00 20 84.22 133.94 +++++++++*++++++++++ Angle PSI PHE 36 109.00 147.00 20 41.46 44.12 ++++++++++++++++*+++ Angle PSI PRO 37 137.00 159.00 18 13.98 21.33 +++++++++ ++++*+ +++ Angle PHI THR 39 206.00 248.00 6 3.71 8.80 ++ +* + + Angle PHI LEU 42 218.00 250.00 17 7.14 11.13 ++++++ +++*+++++ ++ Angle PSI SER 49 137.00 161.00 18 6.63 8.33 ++ +++++++*+++ +++++ Angle PHI THR 51 246.00 274.00 7 3.42 8.25 + *++ + ++ Angle PSI LYS+ 56 108.00 128.00 7 3.25 11.46 + + + + + +* Angle PSI ARG+ 57 99.00 131.00 17 7.50 12.90 +++ +++++++*++++++ Angle PHI GLU- 59 249.00 269.00 18 10.15 18.35 ++++ ++++++++*+++++ Angle PHI PHE 62 219.00 251.00 13 6.15 12.42 + ++ ++ +++ + *++ + Angle PSI LEU 63 104.00 142.00 17 8.63 14.33 +++++*+++ ++++++++ Angle PHI VAL 65 277.00 303.00 18 12.58 18.86 ++++++++ +++ +++*+++ Angle PSI VAL 65 123.00 143.00 20 8.62 11.53 ++++++++++++++++++*+ Angle PHI TRP 67 288.00 308.00 17 7.89 15.09 * +++++++ +++++++ ++ Angle PSI VAL 71 306.00 326.00 6 3.01 7.30 + * + +++ Angle PSI ASP- 73 321.00 341.00 7 4.31 9.41 + + + + + *+ Angle PHI LEU 76 50.00 70.00 9 4.73 11.23 + + + *++ + + + Angle PSI LEU 76 7.00 49.00 12 5.40 11.07 + +++ ++++ *++ + Angle PHI ASP- 78 273.00 307.00 16 6.98 10.26 ++ + ++++ ++*++++++ Angle PSI LYS+ 80 135.00 163.00 20 13.92 24.79 ++++++++++++++*+++++ Angle PSI TYR 81 130.00 158.00 7 3.68 10.84 +*+ ++ ++ Angle PSI LEU 82 123.00 155.00 6 3.45 11.96 +++* + + Angle PSI PHE 84 118.00 138.00 6 3.55 13.10 * ++ ++ + Angle PSI ILE 85 116.00 136.00 8 6.46 22.48 + + ++*+ ++ Angle PHI TYR 86 233.00 253.00 10 6.16 17.41 *+ + + ++++ ++ Angle PSI ARG+ 90 109.00 147.00 20 16.86 25.88 +++++++++++++++++*++ Angle PHI THR 91 224.00 256.00 19 12.34 18.07 +*+++++++++ ++++++++ Angle PSI PHE 92 123.00 155.00 17 8.40 12.79 +* +++ ++ ++++++++++ Angle PSI ILE 95 117.00 143.00 15 6.59 11.50 *+++++++ + ++ ++ ++ 229 violated distance constraints. 52 violated angle constraints. RMSDs for residues 5..95: Average backbone RMSD to mean : 0.77 +/- 0.22 A (0.52..1.36 A) Average heavy atom RMSD to mean : 1.46 +/- 0.20 A (1.23..1.89 A)