Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 100.92 143 53.4 1.37 31 31.4 0.69 33 909.5137.82 2 101.03 166 58.9 1.34 25 29.1 0.72 30 852.0137.19 3 101.32 173 60.6 1.24 31 32.8 0.69 24 825.4139.32 4 101.53 157 55.3 1.35 25 28.0 0.73 37 922.5137.38 5 101.53 154 58.0 1.48 23 29.5 0.61 35 934.7140.75 6 101.73 175 58.9 1.33 35 33.5 0.62 39 946.0139.01 7 101.85 175 59.0 1.27 30 30.0 0.65 36 931.5140.62 8 102.23 160 55.8 1.32 36 32.7 0.71 33 922.2139.25 9 102.38 167 61.2 1.29 25 31.6 0.63 33 873.6139.16 10 102.62 166 59.9 1.26 27 30.7 0.74 34 903.3139.70 11 103.01 164 59.3 1.39 30 30.6 0.61 28 887.8139.84 12 103.51 174 60.3 1.54 36 33.1 0.83 33 889.7137.43 13 103.91 166 59.2 1.39 36 32.6 0.79 33 888.0137.54 14 104.06 178 61.4 1.23 32 33.5 0.60 34 877.0138.48 15 104.19 156 56.5 1.37 32 32.6 0.77 41 967.9139.53 16 104.25 166 59.2 1.40 32 32.6 0.68 34 936.6139.47 17 104.57 163 57.4 1.56 47 34.5 0.76 40 948.8137.02 18 104.63 166 60.0 1.29 35 32.8 0.66 38 935.9138.59 19 104.75 174 60.2 1.28 36 35.3 0.66 34 902.0137.73 20 104.83 186 62.6 1.84 28 32.4 0.74 32 928.4139.75 Ave 102.94 166 58.8 1.38 32 32.0 0.70 34 909.1138.78 +/- 1.34 9 2.2 0.14 5 1.8 0.06 4 34.4 1.12 Min 100.92 143 53.4 1.23 23 28.0 0.60 24 825.4137.02 Max 104.83 186 62.6 1.84 47 35.3 0.83 41 967.9140.75 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 5.02 12 0.26 0.70 ++ *+ + + ++++ + + # peak 699 # SUP 2.32 Upper HN PHE 9 - QE LYS+ 11 5.23 11 0.21 0.73 ++ + + + + * ++++ # peak 745 # SUP 1.49 Upper HN PHE 9 - QE MET 10 5.43 11 0.15 0.34 +++ +* + + ++ ++ # peak 748 # SUP 2.67 HN PHE 9 - HB3 LYS+ 11 # SUP 1.26 HN PHE 9 - HD3 PRO 25 # SUP 0.99 Upper HA LYS+ 11 - HN PHE 13 3.63 20 1.27 1.84 +++++++++++++++++++* # peak 788 # SUP 3.91 HN PHE 13 - HA LEU 82 # SUP 0.98 Upper HN PHE 13 - HB2 TYR 81 5.31 7 0.08 0.50 + + + + + *+ # peak 794 # SUP 2.08 Upper HB2 LYS+ 11 - HN ILE 14 5.50 11 0.15 0.41 + +++ + + + + ++* # peak 808 # SUP 0.02 HN ILE 14 - HB2 GLU- 16 # SUP 0.02 Upper HN LYS+ 17 - HB2 GLU- 23 4.81 17 0.39 0.78 ++++ ++++*+ +++ ++++ # peak 867 # SUP 1.18 Upper HN LYS+ 20 - HG3 LYS+ 72 4.52 13 0.30 0.63 + +++ ++++ *+ ++ + # peak 912 # SUP 0.84 HG3 LYS+ 17 - HN LYS+ 20 # SUP 1.52 Upper HN SER 21 - HG3 LYS+ 72 5.08 9 0.12 0.46 + + + +* ++++ # peak 928 # SUP 1.26 HN SER 21 - HB2 LEU 63 # SUP 0.81 Upper HN LEU 22 - HB3 TRP 67 5.50 6 0.07 0.25 + + + + +* # peak 941 # SUP 0.75 Upper HN LEU 22 - QG2 THR 64 5.11 20 0.56 0.81 +++++*++++++++++++++ # peak 947 # SUP 3.90 Upper HN GLU- 23 - QD PHE 62 5.50 8 0.08 0.24 ++ + ++ * + + # peak 954 # SUP 1.74 Upper HD3 PRO 25 - HN LEU 26 4.77 20 0.60 0.80 +++++++++++++*++++++ # peak 983 # SUP 4.53 HB ILE 24 - HN LEU 26 # SUP 0.87 Upper HN ALA 34 - HA PRO 37 4.04 20 0.65 0.90 +++++++++++*++++++++ # peak 1056 # SUP 0.75 Upper HN ALA 34 - QG PRO 35 4.01 13 0.22 0.43 ++++++++++ *++ # peak 1058 # SUP 2.65 HN ALA 34 - HE3 LYS+ 56 # SUP 0.24 Upper HN LEU 42 - QG2 THR 91 5.20 16 0.29 0.48 ++* ++++++++ +++ ++ # peak 1115 # SUP 4.42 QG1 VAL 40 - HN LEU 42 # SUP 3.35 Upper HN LEU 42 - QD PHE 92 5.50 7 0.08 0.31 + +* ++ + + # peak 1118 # SUP 8.00 Upper HN LEU 43 - QG2 VAL 52 4.94 17 0.29 0.56 ++++++++++*+ +++ ++ # peak 1129 # SUP 1.32 Upper HE1 TRP 50 - HA PHE 70 5.03 8 0.07 0.24 ++ + + + * + + # peak 1183 # SUP 1.27 Upper QD PHE 32 - HN MET 54 5.50 14 0.15 0.37 ++ *++ ++ + ++++++ # peak 1209 # SUP 2.95 Upper HN LYS+ 55 - HA THR 64 5.23 15 0.21 0.89 + + + +++*++++++++ # peak 1216 # SUP 2.48 Upper HN LYS+ 56 - HD2 LYS+ 56 4.39 6 0.08 0.34 + * ++ + + # peak 1231 # SUP 7.40 Upper HN ARG+ 57 - HA LYS+ 60 4.68 12 0.18 0.48 + +*+++ + +++++ # peak 1242 # SUP 1.82 Upper HN ARG+ 57 - HB3 LYS+ 60 4.85 13 0.18 0.53 ++++ + ++ ++++ *+ # peak 1244 # SUP 2.23 Upper QD LYS+ 60 - HN PHE 62 4.98 7 0.05 0.20 + +* + ++ + # peak 1261 # SUP 2.97 HD3 LYS+ 55 - HN PHE 62 # SUP 2.47 Upper HG2 MET 54 - HN LEU 63 5.20 7 0.08 0.47 + *+ + ++ + # peak 1306 # SUP 1.30 Upper HN THR 64 - HB VAL 65 5.05 7 0.13 0.73 + * +++ + + # peak 1315 # SUP 1.62 HG3 MET 54 - HN THR 64 # SUP 5.45 Upper HB3 PHE 13 - HN LEU 76 4.87 6 0.18 0.86 + * + ++ + # peak 1481 # SUP 0.75 HN LEU 76 - HB3 ASN 100 # SUP 0.57 Upper HN ILE 14 - HN ASP- 78 5.15 20 0.40 0.50 ++++++++++*+++++++++ # peak 1497 # SUP 2.56 Upper HN TYR 81 - HG LEU 82 4.68 20 0.48 1.15 ++++++*+++++++++++++ # peak 1540 # SUP 3.14 Upper HH2 TRP 67 - HN GLN 83 5.15 15 0.28 0.62 ++++ + *+ +++ ++++ + # peak 1555 # SUP 1.38 Upper HN ARG+ 90 - QG2 THR 91 5.50 17 0.21 0.34 ++++*++ + +++++++++ # peak 1637 # SUP 3.51 Upper QE TYR 93 - HN VAL 94 5.23 17 0.21 0.40 +++++ ++++ * +++++++ # peak 1663 # SUP 4.16 HE22 GLN 8 - HN VAL 94 # SUP 0.32 Upper HB3 PHE 92 - HN VAL 94 4.80 19 0.34 0.65 ++*++++++++++++ ++++ # peak 1665 # SUP 3.97 Upper QG2 ILE 85 - HN VAL 94 5.50 12 0.11 0.25 ++ + +++++*+ ++ # peak 1673 # SUP 1.67 QG2 THR 91 - HN VAL 94 # SUP 2.88 Upper HA LYS+ 17 - HG2 LYS+ 17 3.71 7 0.08 0.52 *+ ++ +++ # peak 225 # SUP 7.00 Upper HB2 LEU 22 - QD2 LEU 22 2.40 10 0.10 0.20 + + +*+++++ + # peak 657 # SUP 5.71 Upper HA ILE 24 - QD1 ILE 24 3.65 8 0.10 0.17 *+++ + + ++ # peak 1102 # SUP 7.31 Upper QB ALA 34 - HD3 PRO 37 4.54 11 0.10 0.17 ++ * + + +++ +++ # peak 1478 # SUP 3.37 Upper QB ALA 34 - HB3 PRO 37 3.90 20 1.12 1.16 +++++++++++++++++++* # peak 1480 # SUP 2.25 Upper HA THR 64 - QG1 VAL 65 3.42 20 0.62 1.00 ++++++++++++*+++++++ # peak 1500 # SUP 3.49 Upper QG2 VAL 7 - HG3 ARG+ 88 4.45 11 0.13 0.40 *+++ + +++++ + # peak 1515 # SUP 3.24 Upper HA GLN 8 - QG2 ILE 85 4.49 7 0.13 0.66 + + +++ *+ # peak 1516 # SUP 3.71 Upper QG2 VAL 7 - QG GLN 8 4.56 13 0.19 0.55 ++++ + + ++ ++*++ # peak 1519 # SUP 4.10 Upper HN GLU- 6 - QG GLU- 6 3.74 10 0.09 0.23 + + ++ +* +++ + # peak 1528 # SUP 3.69 Upper QB LYS+ 80 - QD TYR 97 4.50 14 0.17 0.40 + *+ ++++++ ++ + ++ # peak 1532 # SUP 1.64 Upper QG2 VAL 7 - HN GLN 8 4.23 8 0.09 0.26 *+ + + + + + + # peak 1542 # SUP 6.10 Upper QG GLN 8 - HN PHE 9 4.08 12 0.15 0.39 + +*+ + +++ + +++ # peak 1558 # SUP 2.94 Upper HG3 MET 10 - QE TYR 97 4.23 13 0.16 0.36 ++ + +*++ + ++++ + # peak 1569 # SUP 0.75 Upper HN MET 10 - HG3 MET 10 4.22 12 0.15 0.44 ++ ++++ + + * +++ # peak 1570 # SUP 5.45 Upper QE LYS+ 11 - QD PRO 12 3.96 20 0.46 0.87 +++++++++*++++++++++ # peak 1596 # SUP 4.94 Upper QE LYS+ 11 - HN GLU- 23 4.43 17 0.28 0.64 ++ ++++ ++++ ++*++++ # peak 1605 # SUP 2.25 Upper HA PHE 13 - QD1 ILE 14 4.72 15 0.18 0.61 +*+++++++++ ++ ++ # peak 1619 # SUP 5.64 Upper HB3 PHE 13 - HG LEU 82 4.77 9 0.16 0.62 + +++ + + +*+ # peak 1628 # SUP 0.02 HB3 PHE 13 - HB3 LYS+ 17 # SUP 0.02 Upper QD1 ILE 14 - HN LYS+ 17 4.28 19 0.40 0.63 + ++++++++*+++++++++ # peak 1653 # SUP 5.30 Upper QB SER 15 - HN LYS+ 17 4.20 20 0.40 0.60 ++++++*+++++++++++++ # peak 1684 # SUP 6.83 Upper HN LYS+ 17 - HG2 LYS+ 17 4.19 6 0.06 0.29 + + * +++ # peak 1698 # SUP 9.25 Upper HN LYS+ 17 - HG3 LYS+ 17 4.11 7 0.06 0.19 + + + * +++ # peak 1700 # SUP 9.25 Upper HN LYS+ 17 - HB2 SER 18 4.23 18 0.22 0.46 ++++ + ++*++++++++++ # peak 1709 # SUP 5.90 Upper HG2 ARG+ 53 - QD2 LEU 63 3.46 15 0.19 0.36 + ++*+ ++++ ++++++ # peak 1750 # SUP 4.74 QD2 LEU 22 - HG LEU 82 # SUP 1.60 HB3 LYS+ 17 - QD2 LEU 22 # SUP 0.89 HG3 ARG+ 53 - QD2 LEU 63 # SUP 3.49 Upper QE LYS+ 11 - QD2 LEU 22 3.60 6 0.07 0.33 + ++ *+ + # peak 1753 # SUP 3.76 Upper QD2 LEU 22 - HA ILE 24 4.65 9 0.10 0.29 +* + +++ + + + # peak 1754 # SUP 2.23 QD ARG+ 53 - QD2 LEU 63 # SUP 3.08 Upper QD2 LEU 63 - HA THR 64 4.17 20 0.45 0.82 ++++++++*+++++++++++ # peak 1767 # SUP 3.94 HA LYS+ 55 - QD2 LEU 63 # SUP 4.20 Upper HA GLU- 23 - HN LEU 63 4.68 6 0.06 0.25 + + * + + + # peak 1783 # SUP 3.93 Upper HN ILE 14 - HB2 GLU- 23 4.78 6 0.07 0.33 * ++++ + # peak 1785 # SUP 0.75 Upper HN ILE 14 - HG3 GLU- 23 5.05 7 0.15 0.64 + + +* + ++ # peak 1792 # SUP 0.75 Upper HG13 ILE 24 - HD3 PRO 25 3.89 14 0.18 0.56 +++ +++ ++* +++ ++ # peak 1815 # SUP 5.89 Upper HG12 ILE 24 - HD3 PRO 25 3.80 7 0.10 0.55 ++ + + * ++ # peak 1816 # SUP 5.46 Upper QD1 ILE 24 - HD2 PRO 25 4.25 15 0.29 0.95 ++++++++*+ +++++ # peak 1819 # SUP 5.99 Upper HN ILE 24 - HG12 ILE 24 4.25 14 0.13 0.33 +++ +++*+ +++++ + # peak 1828 # SUP 6.96 Upper HB2 SER 18 - HA SER 19 3.83 20 0.35 0.54 +++++++++*++++++++++ # peak 1841 # SUP 3.12 Upper HA PRO 25 - QE PHE 32 4.84 20 0.50 0.69 +*++++++++++++++++++ # peak 1842 # SUP 0.71 HN LYS+ 17 - HA SER 19 # SUP 3.53 Upper QB ALA 2 - HA GLU- 30 4.17 7 0.06 0.21 + ++* ++ + # peak 1914 # SUP 0.08 HA LEU 26 - HB3 LYS+ 60 # SUP 0.02 Upper QB GLU- 30 - HA TYR 31 4.13 20 0.13 0.18 +++++*++++++++++++++ # peak 1916 # SUP 3.09 Upper QB ALA 34 - QG PRO 37 4.28 20 0.31 0.38 +++++++++++++++++++* # peak 1938 # SUP 2.25 Upper HN PHE 36 - HB2 PRO 37 4.25 20 1.09 1.42 +++++++++++*++++++++ # peak 1953 # SUP 3.86 Upper HN PHE 36 - HB3 PRO 37 4.02 20 0.40 0.88 +++++++++++*++++++++ # peak 1955 # SUP 3.86 Upper HB3 PRO 33 - HD3 PRO 35 3.73 18 0.24 0.33 +*+++++++++ +++++++ # peak 1959 # SUP 3.94 HG3 PRO 33 - HD3 PRO 35 # SUP 3.90 Upper QB PHE 32 - HD3 PRO 35 4.38 19 1.13 1.42 ++++*++++++++++++++ # peak 1960 # SUP 5.04 Upper HN TYR 31 - HA PHE 32 4.34 13 0.12 0.22 +++ + +++++ +*+ + # peak 1991 # SUP 3.62 Upper HA ALA 34 - HD2 PRO 35 3.88 19 0.12 0.14 ++++++++++++++++*++ # peak 1999 # SUP 3.36 Upper HA PRO 33 - HN ILE 38 3.79 20 0.30 0.44 ++++++++++++++*+++++ # peak 2001 # SUP 0.75 Upper HB2 PRO 33 - HN ILE 38 4.31 20 1.24 1.54 +++++++++++*++++++++ # peak 2002 # SUP 0.75 Upper HB3 PRO 33 - HG3 LYS+ 56 4.04 12 0.19 0.51 + +* + +++++ ++ + # peak 2011 # SUP 4.70 Upper HG2 PRO 33 - QE MET 54 4.06 18 0.25 0.47 ++++ ++++++++++*+++ # peak 2015 # SUP 4.59 Upper QE PHE 32 - HD2 PRO 33 4.90 20 0.40 0.54 ++++*+++++++++++++++ # peak 2030 # SUP 3.56 Upper QG2 ILE 38 - QD1 ILE 38 2.40 18 0.26 0.42 +++ ++++++++++++ +*+ # peak 2038 # SUP 6.90 Upper HA ILE 38 - QD1 ILE 38 3.62 18 0.40 0.49 +++ ++++ +++++*+++++ # peak 2056 # SUP 6.29 Upper QG2 ILE 38 - HA THR 39 4.64 18 0.58 0.83 +++ ++++ +++++++*+++ # peak 2067 # SUP 4.98 Upper HN ILE 38 - QD1 ILE 38 3.98 18 0.22 0.95 +++ +++*+++++++++++ # peak 2081 # SUP 6.29 Upper HN ILE 38 - HB ILE 38 3.60 19 0.34 0.42 +++ ++++++*+++++++++ # peak 2086 # SUP 6.00 Upper HN ILE 38 - QG2 ILE 38 3.58 17 0.14 0.21 +*++++++ + +++++ +++ # peak 2088 # SUP 6.31 Upper QG1 VAL 40 - HB3 ARG+ 90 3.14 6 0.07 0.22 + + *+ + + # peak 2102 # SUP 1.50 QG1 VAL 40 - HG2 ARG+ 53 # SUP 2.56 Upper QG1 VAL 40 - HG3 MET 54 3.45 11 0.16 0.50 ++ +* ++++ + + + # peak 2103 # SUP 2.61 QG1 VAL 40 - HB VAL 52 # SUP 1.71 Upper QG1 VAL 40 - HB2 ARG+ 90 3.61 10 0.13 0.30 + + * + ++++ + + # peak 2104 # SUP 1.50 QG1 VAL 40 - HB3 ASP- 41 # SUP 3.95 Upper QG2 VAL 40 - HG2 ARG+ 53 3.69 7 0.10 0.43 + + + * ++ + # peak 2105 # SUP 2.02 QG2 VAL 40 - HG LEU 42 # SUP 1.69 QG2 VAL 40 - HB3 ARG+ 90 # SUP 0.75 Upper QE PHE 32 - QG2 VAL 40 3.78 9 0.10 0.34 + + *+ + + + ++ # peak 2136 # SUP 0.75 Upper QD1 LEU 42 - QD2 LEU 43 3.56 10 0.15 0.52 +++++++ + * + # peak 2165 # SUP 6.01 QG2 VAL 40 - QD1 LEU 42 # SUP 1.57 Upper QD2 LEU 42 - QG2 VAL 52 3.37 14 0.20 0.41 + + ++ * +++ +++++ + # peak 2176 # SUP 2.24 Upper HG2 ARG+ 53 - HN MET 54 4.34 7 0.06 0.31 + * ++++ + # peak 2190 # SUP 5.00 Upper HN LEU 42 - HG LEU 42 4.42 8 0.10 0.31 + + + ++ +* + # peak 2192 # SUP 6.72 Upper HB2 LEU 42 - HA SER 49 4.90 18 0.28 0.53 +++++++++++* ++++ ++ # peak 2195 # SUP 1.27 Upper QD1 LEU 42 - HH2 TRP 67 4.48 17 0.25 0.49 ++ + +++*++++ ++++++ # peak 2198 # SUP 2.57 QD1 LEU 42 - QD TYR 93 # SUP 3.99 Upper HA LEU 42 - QD1 LEU 43 3.86 20 0.28 0.45 +++++++++++++++++++* # peak 2239 # SUP 7.87 QD1 LEU 43 - HA THR 91 # SUP 2.47 Upper QD1 LEU 43 - QD TYR 93 4.10 9 0.12 0.46 ++++* +++ + # peak 2250 # SUP 5.95 Upper QD2 LEU 43 - HN TRP 50 3.93 12 0.11 0.23 + *+ ++++++ + ++ # peak 2260 # SUP 3.30 Upper HG LEU 43 - HN ASP- 44 4.77 15 0.21 0.63 ++ +++++ +++++++ * # peak 2261 # SUP 5.98 Upper HG LEU 43 - HN TYR 93 5.04 20 0.33 0.61 +++++++++++++++++++* # peak 2263 # SUP 3.12 HN LEU 42 - HG LEU 43 # SUP 5.51 Upper HG LEU 43 - QB SER 49 4.09 14 0.14 0.26 + ++++ ++ ++++*+ + # peak 2325 # SUP 2.25 Upper QB SER 49 - HB3 TRP 50 3.91 20 0.74 0.86 +++*++++++++++++++++ # peak 2330 # SUP 3.52 Upper HN VAL 40 - QG2 THR 51 4.07 17 0.17 0.35 ++++ +++ +++++*++ ++ # peak 2360 # SUP 3.49 Upper HN VAL 40 - HA VAL 52 4.83 20 0.39 0.66 ++++++++++++++*+++++ # peak 2367 # SUP 4.01 Upper QG2 VAL 52 - HN ARG+ 53 3.94 18 0.23 0.38 +++ *+++++++++ +++++ # peak 2374 # SUP 4.75 Upper QG1 VAL 52 - HA LEU 63 3.84 9 0.11 0.38 ++++++* + + # peak 2380 # SUP 3.00 Upper HA TRP 50 - QG2 VAL 52 4.33 18 0.26 0.42 +++++++++ +++++++ +* # peak 2396 # SUP 2.21 Upper HG LEU 42 - QG1 VAL 52 3.81 7 0.10 0.35 * + ++ ++ + # peak 2403 # SUP 2.21 QG1 VAL 52 - HG2 ARG+ 53 # SUP 3.59 Upper QD1 ILE 24 - QE MET 54 3.41 16 0.26 0.56 +++++++ ++ * ++++ ++ # peak 2430 # SUP 0.02 QE MET 54 - QD1 LEU 63 # SUP 0.02 QG1 VAL 7 - QE MET 54 # SUP 0.02 Upper QE MET 54 - QD2 LEU 63 3.21 20 0.65 0.81 +++++++++++++++++*++ # peak 2431 # SUP 5.53 Upper QE MET 54 - HG3 LYS+ 56 2.79 14 0.18 0.51 +++ ++ + +++* + +++ # peak 2434 # SUP 4.38 QG1 VAL 40 - QE MET 54 # SUP 2.01 QE MET 54 - QG2 THR 64 # SUP 4.06 Upper HG3 MET 54 - QE MET 54 3.13 7 0.05 0.15 + *+ ++ + + # peak 2436 # SUP 5.62 HG2 PRO 33 - QE MET 54 # SUP 4.59 Upper QE MET 54 - HE2 LYS+ 56 3.51 7 0.10 0.45 + +++*+ + # peak 2438 # SUP 2.53 Upper QE MET 54 - QE LYS+ 55 4.01 8 0.13 0.61 + * ++ + + + + # peak 2439 # SUP 6.39 Upper HB2 ARG+ 53 - HB THR 64 4.45 11 0.10 0.24 ++ +++*++ + + + # peak 2448 # SUP 0.70 HG3 MET 54 - HB THR 64 # SUP 1.70 Upper QE PHE 32 - QE MET 54 3.10 17 0.22 0.43 +++*+++ +++++++ + ++ # peak 2476 # SUP 4.70 Upper HB3 LYS+ 55 - QB PHE 62 4.91 10 0.10 0.33 + ++++ ++* ++ # peak 2486 # SUP 2.06 Upper HD3 LYS+ 56 - QG2 VAL 61 3.90 15 0.31 0.85 +++++++ + + +++++* # peak 2537 # SUP 4.05 Upper HD2 LYS+ 56 - QG2 VAL 61 3.77 15 0.20 0.60 + ++++++ +++ ++*++ # peak 2543 # SUP 4.56 Upper HE3 LYS+ 56 - QG2 VAL 61 3.78 6 0.08 0.40 + +* + ++ # peak 2556 # SUP 3.55 Upper QD2 LEU 26 - HB3 GLU- 59 3.76 12 0.13 0.40 * +++ + + ++++++ # peak 2587 # SUP 1.97 QD1 LEU 26 - HB3 GLU- 59 # SUP 4.18 Upper QD1 ILE 24 - QG2 VAL 61 3.81 9 0.12 0.44 + + +++* ++ + # peak 2606 # SUP 1.50 Upper HG12 ILE 24 - QG1 VAL 61 3.46 15 0.22 0.41 ++++++++* + +++++ # peak 2610 # SUP 0.88 Upper QE PHE 32 - QG2 VAL 61 3.46 19 0.52 0.90 +++++++++++ +*++++++ # peak 2629 # SUP 2.20 Upper HN LYS+ 55 - QG2 VAL 61 3.88 12 0.22 0.86 ++ ++ +++ +* +++ # peak 2634 # SUP 9.19 Upper QG1 VAL 61 - QD PHE 62 3.46 20 0.40 0.64 ++++++++++*+++++++++ # peak 2636 # SUP 3.45 Upper HN LYS+ 55 - QG1 VAL 61 4.01 9 0.13 0.36 ++ + * + + + ++ # peak 2640 # SUP 6.25 Upper QD LYS+ 60 - QB PHE 62 4.61 8 0.11 0.44 + + + * ++ + + # peak 2648 # SUP 0.98 HD3 LYS+ 55 - QB PHE 62 # SUP 2.81 Upper HA VAL 52 - QD1 LEU 63 4.76 8 0.13 0.62 + +++ + +* + # peak 2662 # SUP 3.21 Upper QG1 VAL 52 - HG LEU 63 3.20 10 0.17 0.49 *+++ + ++ + ++ # peak 2669 # SUP 3.00 Upper QD1 LEU 63 - HZ3 TRP 67 4.37 9 0.13 0.47 *+ + + + ++ ++ # peak 2670 # SUP 1.90 Upper QB PHE 62 - QD2 LEU 63 4.63 19 0.49 0.77 ++++ ++*++++++++++++ # peak 2680 # SUP 4.92 Upper HD3 LYS+ 55 - QG2 THR 64 3.50 8 0.11 0.50 +++ *+ + + + # peak 2691 # SUP 3.26 Upper HB3 SER 21 - QG2 THR 64 4.08 18 0.26 0.46 +++++*+++++ +++++++ # peak 2693 # SUP 2.00 Upper QD PHE 62 - QG2 THR 64 4.80 7 0.09 0.30 ++ * + ++ + # peak 2698 # SUP 1.33 Upper QG1 VAL 65 - HN GLU- 68 4.53 20 0.75 1.10 +++*++++++++++++++++ # peak 2719 # SUP 1.97 Upper QG2 VAL 65 - HN GLU- 68 3.72 20 0.43 0.65 ++++++++++++*+++++++ # peak 2722 # SUP 2.49 Upper QB GLU- 68 - QG2 VAL 71 4.99 6 0.07 0.32 + + + + +* # peak 2733 # SUP 3.83 Upper HA LYS+ 20 - HG3 GLU- 68 5.00 7 0.07 0.29 ++ * ++ + + # peak 2737 # SUP 1.74 Upper HN GLU- 68 - HG2 GLU- 68 4.12 7 0.09 0.30 + + + + ++ * # peak 2750 # SUP 4.82 Upper HG3 GLU- 68 - HB3 ASN 69 4.93 6 0.07 0.28 ++ ++ * + # peak 2757 # SUP 3.27 Upper HD1 TRP 50 - HB3 ASN 69 3.89 6 0.08 0.27 + *+ + + + # peak 2759 # SUP 4.26 Upper HA SER 19 - QG2 VAL 71 4.28 13 0.14 0.50 +*++ ++ ++ ++ + ++ # peak 2790 # SUP 0.75 Upper QG2 VAL 71 - HN GLU- 77 4.69 13 0.17 0.41 + +*+ ++ +++ + +++ # peak 2792 # SUP 3.19 Upper QD2 LEU 76 - QD2 LEU 82 2.99 15 0.19 0.41 + ++++ *++ ++ ++ +++ # peak 2864 # SUP 3.25 Upper QD1 LEU 76 - HB ILE 96 4.51 11 0.17 0.43 ++++* + + + +++ # peak 2878 # SUP 1.96 QD1 LEU 76 - QG LYS+ 80 # SUP 1.81 Upper HN LYS+ 72 - QD1 LEU 76 4.78 9 0.11 0.41 ++ + + + * + + + # peak 2900 # SUP 2.02 Upper HN ASN 74 - QD2 LEU 76 4.63 11 0.16 0.42 ++ + ++ ++ ++ * + # peak 2902 # SUP 5.49 QD2 LEU 76 - QE TYR 97 # SUP 1.09 Upper HA GLU- 77 - QB ASP- 78 4.13 20 0.25 0.29 ++++++++++*+++++++++ # peak 2914 # SUP 3.34 Upper HB2 GLU- 77 - QG LYS+ 80 4.24 6 0.06 0.24 * + + + ++ # peak 2929 # SUP 3.12 QG GLU- 77 - QG LYS+ 80 # SUP 3.55 Upper HB3 PHE 13 - QD1 LEU 82 3.97 6 0.10 0.34 + ++ + + * # peak 2953 # SUP 2.25 HB3 TYR 81 - QD1 LEU 82 # SUP 3.90 Upper QD1 LEU 82 - HA GLN 83 4.49 15 0.37 0.83 *++ +++++++ + ++++ # peak 2957 # SUP 2.98 HA LYS+ 11 - QD1 LEU 82 # SUP 1.50 Upper QD2 LEU 82 - QG2 VAL 94 3.08 11 0.19 0.69 +++ ++ + + ++ * + # peak 2958 # SUP 3.04 Upper HE3 TRP 67 - QD2 LEU 82 4.16 20 0.64 1.01 +++++++++++++*++++++ # peak 2985 # SUP 1.74 Upper HN LYS+ 11 - QD2 LEU 82 4.74 11 0.23 0.65 ++ + ++ + + +++* # peak 2989 # SUP 2.14 Upper QE PHE 9 - HB2 PHE 84 4.25 6 0.09 0.51 + ++* + + # peak 2995 # SUP 1.62 Upper QE PHE 9 - HB3 PHE 84 4.15 12 0.22 0.89 + +++*+ + + ++ + + # peak 2999 # SUP 1.24 Upper HN ASP- 41 - QG2 THR 91 4.57 15 0.25 0.64 ++ ++ + + ++++*++ ++ # peak 3101 # SUP 5.18 Upper QG2 THR 91 - HN TYR 93 3.44 20 0.38 0.89 ++++++++++++++*+++++ # peak 3103 # SUP 3.77 HN LEU 42 - QG2 THR 91 # SUP 4.42 Upper HA TYR 93 - QG2 VAL 94 4.44 14 0.25 0.46 +++ * ++++ + ++ + ++ # peak 3119 # SUP 4.60 Upper HB3 LEU 82 - QG2 VAL 94 3.57 7 0.17 0.77 + + + + +* + # peak 3141 # SUP 2.83 HB3 LEU 42 - QG2 VAL 94 # SUP 3.75 Upper HB2 LEU 42 - QG2 VAL 94 4.00 14 0.22 0.46 +++++++ *+++ + + + # peak 3142 # SUP 3.75 HB2 LEU 82 - QG2 VAL 94 # SUP 2.65 Upper HB3 PHE 92 - QG2 VAL 94 4.26 8 0.10 0.28 ++ + + *+++ # peak 3143 # SUP 3.71 Upper HB2 PHE 92 - QG2 VAL 94 4.96 10 0.14 0.50 *+++ + ++ + ++ # peak 3144 # SUP 2.20 HB3 TRP 67 - QG2 VAL 94 # SUP 1.22 Upper HN LEU 43 - QG2 VAL 94 4.07 7 0.08 0.39 +++ + ++ * # peak 3152 # SUP 6.19 HN GLN 83 - QG2 VAL 94 # SUP 5.16 Upper QG2 VAL 94 - HN ILE 95 3.70 6 0.07 0.36 + * + + + + # peak 3153 # SUP 8.52 Upper QG2 VAL 94 - HA ILE 95 4.70 13 0.13 0.30 +++ + *+++ + ++ + + # peak 3159 # SUP 7.21 Upper QG2 VAL 94 - HB ILE 95 5.08 20 0.59 0.89 +++++++++++*++++++++ # peak 3164 # SUP 6.69 Upper QG2 VAL 94 - HG12 ILE 95 4.81 13 0.39 0.72 +++ + ++++ +* + ++ # peak 3180 # SUP 6.69 Upper QG2 ILE 95 - QD1 ILE 95 2.95 18 0.18 0.25 +*++++++++ ++++++++ # peak 3184 # SUP 7.04 Upper QG2 VAL 94 - QD1 ILE 95 3.95 12 0.18 0.92 *+ + + ++ + ++ + ++ # peak 3185 # SUP 8.71 Upper QD1 ILE 95 - HN ILE 96 4.80 15 0.16 0.25 ++++ +++* +++++ ++ # peak 3220 # SUP 6.63 Upper QD2 LEU 76 - HB ILE 96 4.35 6 0.05 0.31 ++ + + + * # peak 3226 # SUP 3.62 QD1 LEU 76 - HB ILE 96 # SUP 1.96 Upper QG2 ILE 96 - QD1 ILE 96 2.79 9 0.10 0.42 +* + ++ + + ++ # peak 3228 # SUP 4.63 Upper QD1 LEU 82 - QD1 ILE 96 4.49 17 0.34 0.61 +++++ ++++++*+++ + + # peak 3233 # SUP 0.75 Upper HA ASN 74 - QD1 ILE 96 4.84 14 0.16 0.30 + ++*+ ++++++ ++ + # peak 3238 # SUP 2.25 Upper QG2 ILE 96 - HB2 TYR 97 4.15 19 0.30 0.45 ++++ *++++++++++++++ # peak 3246 # SUP 4.00 Upper HA LYS+ 80 - QG2 ILE 96 4.26 16 0.16 0.33 +++++ +* ++++++++ + # peak 3248 # SUP 2.39 Upper HZ2 TRP 67 - QD1 ILE 96 5.21 12 0.19 0.48 + ++++ +++ + +* + # peak 3254 # SUP 0.58 Upper QD2 LEU 76 - HN TYR 81 4.71 13 0.24 0.67 + + + ++ +++++++* # peak 3269 # SUP 1.97 Upper HG3 PRO 33 - HA LYS+ 55 4.63 15 0.24 0.45 +++*++++ + ++ + + ++ # peak 3291 # SUP 3.50 HG3 PRO 33 - HA ALA 34 # SUP 3.40 Upper HG2 PRO 33 - QG PRO 35 3.20 20 0.88 1.02 +*++++++++++++++++++ # peak 3294 # SUP 6.31 Upper HD2 PRO 33 - QG PRO 35 4.37 9 0.09 0.19 ++ + *++ +++ # peak 3296 # SUP 3.86 Upper HD1 TRP 50 - HA PHE 70 4.83 8 0.10 0.48 + + *+ +++ + # peak 50 # SUP 3.15 Upper HN TRP 50 - HD1 TRP 50 5.42 15 0.14 0.23 ++ + +++ +++*++++ + # peak 71 # SUP 5.07 Upper HZ2 TRP 67 - QG1 VAL 71 4.26 7 0.07 0.29 + ++ + + *+ # peak 84 # SUP 2.06 QD1 LEU 63 - HZ2 TRP 67 # SUP 1.74 Upper QG2 ILE 85 - QE TYR 93 4.40 9 0.12 0.47 + +++ + ++ +* # peak 125 # SUP 1.58 Upper HN ASP- 44 - QD TYR 93 5.23 13 0.11 0.23 +++ + +++ + *++++ # peak 128 # SUP 6.81 Upper QD TYR 97 - HA1 GLY 98 5.26 15 0.26 0.58 +*+++++++ + + ++++ # peak 136 # SUP 2.49 Upper HB3 GLN 83 - QD TYR 97 4.50 18 0.30 0.53 ++*+++++++++++++ + + # peak 140 # SUP 1.01 Upper QD1 ILE 95 - QE TYR 97 4.56 8 0.09 0.48 + +++++* + # peak 151 # SUP 2.97 Upper HB2 LEU 42 - QD PHE 92 4.14 16 0.30 0.62 +++ ++ +++ + +++*+++ # peak 161 # SUP 4.21 QG GLU- 6 - QD PHE 92 # SUP 0.52 Upper QD TYR 45 - HN VAL 94 4.34 20 0.38 0.60 +++*++++++++++++++++ # peak 184 # SUP 2.90 Upper HA TYR 81 - QE TYR 97 4.32 7 0.12 0.60 + * + + +++ # peak 197 # SUP 0.02 Upper HA TYR 31 - QE TYR 31 4.33 15 0.17 0.37 ++ ++*++++++ ++ ++ # peak 198 # SUP 3.36 HA GLU- 6 - QE TYR 31 # SUP 1.09 Upper HG12 ILE 95 - QE TYR 97 5.44 7 0.11 0.40 * ++++ + + # peak 203 # SUP 2.25 Upper QD PHE 32 - HE2 LYS+ 56 5.05 7 0.10 0.42 ++*+ + ++ # peak 236 # SUP 3.77 QD PHE 32 - HD3 PRO 35 # SUP 3.47 Upper QD PHE 36 - QG PRO 37 4.55 20 0.65 0.82 +++++++++++++++++++* # peak 255 # SUP 2.67 Upper QE PHE 9 - QE LYS+ 11 4.67 8 0.10 0.36 * ++ + + + + + # peak 274 # SUP 0.81 Upper HD3 PRO 25 - QD PHE 28 4.56 7 0.05 0.16 *++ ++ + + # peak 279 # SUP 2.19 Upper HN LEU 26 - QD PHE 28 4.71 19 0.40 0.91 +++++++++*++ +++++++ # peak 281 # SUP 3.16 Upper QG2 ILE 24 - QD PHE 28 3.98 8 0.11 0.69 +++ ++ * + + # peak 282 # SUP 4.72 Angle PSI VAL 7 141.00 161.00 12 8.07 30.21 ++ *+ ++ + ++++ + Angle PHI GLN 8 224.00 260.00 10 7.36 26.92 + + *+ +++ + + + Angle PSI PRO 12 134.00 146.00 8 4.45 15.57 ++ + +* ++ + Angle PHI PHE 13 227.00 293.00 17 10.56 17.02 ++++++ +++ ++ +++*++ Angle PHI LYS+ 17 250.00 290.00 17 6.83 12.81 ++++ +*+++++ ++++++ Angle PHI SER 21 200.00 268.00 9 4.46 8.90 + +++ ++ *+ + Angle PSI ILE 24 110.00 132.00 19 11.41 15.85 +++++++++*++ +++++++ Angle PHI PHE 28 272.00 306.00 13 6.30 11.18 ++ ++ +*+ ++++++ Angle PSI GLU- 30 314.00 348.00 16 8.51 17.04 +++++ ++ *+ +++++ ++ Angle PHI TYR 31 253.00 291.00 20 20.23 22.93 +++++++++++++++++*++ Angle PSI TYR 31 333.00 9.00 20 15.58 20.51 +++++++++++++*++++++ Angle PSI PRO 33 137.00 161.00 20 60.71 65.72 +++++++*++++++++++++ Angle PHI ALA 34 211.00 263.00 20 92.84 96.87 +*++++++++++++++++++ Angle PSI ALA 34 132.00 160.00 20 138.78 140.75 ++++*+++++++++++++++ Angle PSI PRO 35 131.00 155.00 20 94.68 103.01 ++++++++++++++*+++++ Angle PHI PHE 36 224.00 290.00 20 80.45 130.32 +++++++++++*++++++++ Angle PSI PHE 36 109.00 147.00 20 41.99 44.32 ++++++++++++++++*+++ Angle PSI PRO 37 137.00 159.00 17 13.14 21.73 +++ +*++++ ++++++++ Angle PHI THR 39 206.00 248.00 9 4.30 18.09 ++* +++ + + + Angle PHI LEU 42 218.00 250.00 18 8.49 12.35 + +++++*+++++ ++++++ Angle PSI SER 49 137.00 161.00 15 5.89 8.25 +++++ *+ ++++ ++++ Angle PHI THR 51 246.00 274.00 8 3.94 8.55 ++ +* ++++ Angle PHI MET 54 223.00 249.00 7 2.96 7.21 + + + * + ++ Angle PSI ARG+ 57 99.00 131.00 8 4.09 12.59 + ++ + + + +* Angle PHI GLU- 59 249.00 269.00 10 5.97 14.07 + +++++ + + +* Angle PHI VAL 65 277.00 303.00 7 4.71 12.61 *+++ + ++ Angle PSI VAL 65 123.00 143.00 18 6.90 9.78 + +++++ ++++++*+++++ Angle PHI TRP 67 288.00 308.00 11 6.14 11.14 ++ + + + * ++ +++ Angle PSI LEU 76 7.00 49.00 8 4.38 16.31 + + + + +++ * Angle PHI ASP- 78 273.00 307.00 20 8.58 12.07 +*++++++++++++++++++ Angle PSI LYS+ 80 135.00 163.00 16 8.43 17.35 + + +++++ +++++++*+ Angle PSI LEU 82 123.00 155.00 12 6.30 13.52 + *++ + + + ++++ + Angle PHI GLN 83 212.00 248.00 7 2.80 7.67 + ++ + * + + Angle PSI GLN 83 125.00 145.00 11 5.19 12.43 + +++ +++ + + *+ Angle PSI ILE 85 116.00 136.00 7 6.51 21.61 + ++ ++* + Angle PSI ARG+ 90 109.00 147.00 20 19.58 29.81 ++++++++++++*+++++++ Angle PHI THR 91 224.00 256.00 20 14.45 21.03 +++++++*++++++++++++ Angle PSI PHE 92 123.00 155.00 19 10.84 20.33 ++++++++++*+++ +++++ 210 violated distance constraints. 38 violated angle constraints. RMSDs for residues 5..95: Average backbone RMSD to mean : 0.82 +/- 0.18 A (0.59..1.19 A) Average heavy atom RMSD to mean : 1.54 +/- 0.17 A (1.27..1.92 A)