Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 114.56 264 106.1 1.40 49 40.6 0.75 50 933.2125.72 2 114.74 265 105.8 1.35 49 42.5 0.58 44 897.1139.35 3 114.80 255 105.6 1.84 44 45.0 0.90 60 952.9 84.41 4 116.91 268 106.4 1.35 50 40.3 0.67 53 973.2143.27 5 118.59 266 109.0 1.45 51 38.4 0.67 54 955.2138.04 6 119.04 268 106.0 1.34 64 43.7 0.58 52 1007.2140.83 7 119.87 268 106.9 1.48 54 38.6 0.71 48 933.7143.27 8 120.67 260 107.1 1.59 54 38.4 0.62 50 1047.1146.44 9 121.16 270 111.4 1.38 49 43.3 0.84 52 959.0121.15 10 121.77 267 106.5 1.50 52 42.3 1.00 61 1057.0112.43 11 122.74 265 110.7 1.52 62 42.6 0.51 52 1002.5141.99 12 122.79 268 110.9 1.55 59 43.0 0.63 48 962.2144.46 13 123.11 250 108.5 1.51 53 40.8 0.61 49 967.5141.05 14 123.36 279 112.2 1.30 62 40.8 0.68 55 1015.3144.81 15 123.89 273 111.7 1.37 56 46.4 0.50 53 1020.1148.38 16 126.18 272 118.9 1.51 61 44.4 0.57 42 857.7144.18 17 126.91 280 115.4 1.41 68 47.9 0.76 59 1013.6139.49 18 127.20 278 112.2 1.46 74 52.8 0.99 53 942.5 93.83 19 127.25 267 111.9 1.22 61 46.2 0.72 52 1009.6143.75 20 127.61 268 112.7 1.40 66 48.7 0.81 56 1000.6123.35 Ave 121.66 268 109.8 1.45 57 43.3 0.71 52 975.4133.01 +/- 4.16 7 3.5 0.13 8 3.6 0.14 5 48.2 17.41 Min 114.56 250 105.6 1.22 44 38.4 0.50 42 857.7 84.41 Max 127.61 280 118.9 1.84 74 52.8 1.00 61 1057.0148.38 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 HA2 GLY 5 - HN GLU- 6 3.31 6 0.08 0.33 * + + + + + # peak 686 # SUP 2.49 Upper HN GLU- 6 - QG2 VAL 7 5.07 15 0.24 0.56 +++ +++ + *+ +++++ + # peak 691 # SUP 3.55 Upper HN GLU- 6 - QG1 VAL 7 5.24 13 0.13 0.32 +++++ + + +++ ++* # peak 692 # SUP 3.55 Upper HN VAL 7 - HD2 ARG+ 88 5.02 11 0.26 0.60 + + ++ + +*+ + ++ # peak 703 # SUP 0.02 Upper HN VAL 7 - HN TYR 86 4.68 13 0.32 0.79 + + +++* +++ ++++ # peak 707 # SUP 3.47 Upper QG GLU- 6 - HN GLN 8 4.11 18 0.31 0.48 ++++ +++++++*++ ++++ # peak 715 # SUP 4.10 HN GLN 8 - HB2 PHE 84 # SUP 0.44 Upper QG GLU- 6 - HE22 GLN 8 4.51 7 0.11 0.42 + ++ * + + + # peak 733 # SUP 1.32 Upper HN PHE 9 - HN PHE 84 4.77 13 0.16 0.43 +++ + ++ * ++++++ # peak 736 # SUP 3.56 Upper HN LYS+ 11 - QD LYS+ 11 4.59 13 0.14 0.28 +++ + ++ ++ ++ ++ * # peak 778 # SUP 5.61 HN LYS+ 11 - QB PRO 12 # SUP 3.22 Upper HN LYS+ 11 - QD2 LEU 76 5.46 16 0.44 0.96 + +++++++ +++++* + + # peak 780 # SUP 2.04 HN LYS+ 11 - QD1 LEU 76 # SUP 0.27 Upper HA LYS+ 11 - HN PHE 13 5.35 19 0.20 0.30 +++*+++++++++++++++ # peak 788 # SUP 4.10 HN PHE 13 - HA LEU 82 # SUP 1.56 Upper QG PRO 12 - HN PHE 13 4.50 20 0.46 0.49 +++*++++++++++++++++ # peak 796 # SUP 6.05 Upper HN PHE 13 - QG2 ILE 14 5.31 19 0.27 0.47 ++++*++++++++++++++ # peak 800 # SUP 5.12 HN PHE 13 - QD2 LEU 82 # SUP 1.80 Upper QG PRO 12 - HN ILE 14 5.18 11 0.11 0.26 + + ++ + +++ +*+ # peak 808 # SUP 1.60 HB2 LYS+ 11 - HN ILE 14 # SUP 1.20 Upper HN GLU- 16 - HB2 LYS+ 17 4.15 12 0.42 1.17 + ++ +++ ++ ++ *+ # peak 851 # SUP 6.91 Upper HN ASP- 41 - HB3 LEU 42 5.13 19 0.39 0.67 ++++++*++++++++++++ # peak 852 # SUP 4.36 Upper QE LYS+ 17 - HN SER 18 4.98 14 0.19 0.44 +++++ +* ++ + +++ + # peak 881 # SUP 7.78 Upper HB2 GLU- 16 - HN SER 18 5.29 8 0.09 0.27 * + + ++ + ++ # peak 883 # SUP 5.23 Upper HG12 ILE 14 - HN SER 18 5.27 16 0.34 0.78 +++++ +++++ + *++++ # peak 887 # SUP 1.90 Upper HN ILE 14 - HN SER 19 5.41 7 0.10 0.46 + * ++ ++ + # peak 890 # SUP 2.33 Upper HN SER 19 - HA LYS+ 20 5.10 16 0.14 0.23 ++++++++ ++* +++ ++ # peak 893 # SUP 2.37 Upper HB2 SER 18 - HN SER 19 4.18 17 0.17 0.33 +++++ ++ +++*+ +++++ # peak 894 # SUP 4.05 HN SER 19 - HA LEU 22 # SUP 1.24 Upper HB2 SER 15 - HN SER 19 5.28 20 0.48 0.68 ++*+++++++++++++++++ # peak 896 # SUP 1.54 Upper HN SER 19 - HA GLU- 23 4.76 18 0.32 0.63 ++ +++*+ +++++++++++ # peak 897 # SUP 2.89 HB3 SER 15 - HN SER 19 # SUP 3.34 Upper HN LYS+ 20 - HA LEU 22 4.80 20 0.65 1.05 +++++++++*++++++++++ # peak 909 # SUP 1.86 HA LYS+ 17 - HN LYS+ 20 # SUP 0.33 Upper HN LYS+ 20 - HB3 GLU- 23 4.20 19 0.55 1.06 +++++*++++ +++++++++ # peak 912 # SUP 3.06 HN LYS+ 20 - HG3 LYS+ 72 # SUP 1.22 Upper HN LYS+ 20 - HB2 GLU- 23 4.11 19 0.45 1.19 ++++++++++ +++++++*+ # peak 913 # SUP 2.71 Upper HN SER 21 - HA THR 64 4.73 8 0.17 0.69 + ++* + +++ # peak 921 # SUP 3.36 Upper HN SER 21 - HA LEU 22 4.96 17 0.24 0.45 ++++++++ ++++*+++ + # peak 922 # SUP 4.18 HB2 SER 18 - HN SER 21 # SUP 1.08 Upper HN SER 21 - HB3 GLU- 77 4.47 20 0.50 0.90 ++++++*+++++++++++++ # peak 926 # SUP 1.02 Upper HN SER 21 - HB3 GLU- 23 4.73 6 0.09 0.57 ++ + + + * # peak 928 # SUP 2.40 HN SER 21 - HG3 LYS+ 72 # SUP 0.61 HN SER 21 - HB2 LEU 63 # SUP 1.69 Upper HN LEU 22 - HB3 TRP 67 5.48 10 0.16 0.78 ++ ++ + + ++* + # peak 941 # SUP 0.02 Upper QD LYS+ 11 - HN LEU 22 5.40 17 0.26 0.64 +++++++ *+++++++++ # peak 944 # SUP 3.86 Upper HN LEU 22 - QG2 THR 64 4.75 15 0.32 1.06 +*++ +++ +++ +++++ # peak 947 # SUP 4.05 Upper HN ILE 24 - QG2 VAL 61 4.46 19 0.48 0.98 ++++++++*+ +++++++++ # peak 976 # SUP 2.76 HG LEU 22 - HN ILE 24 # SUP 2.32 Upper HD3 PRO 25 - HN LEU 26 4.44 9 0.22 0.77 + ++ ++ +* + + # peak 983 # SUP 4.58 HB ILE 24 - HN LEU 26 # SUP 0.78 HB3 LYS+ 17 - HN LEU 26 # SUP 0.50 Upper QD2 LEU 26 - HN PHE 28 5.50 6 0.13 0.74 + + + * + + # peak 1009 # SUP 5.52 Upper QD2 LEU 26 - HD21 ASN 29 4.86 7 0.08 0.46 + +* + + ++ # peak 1023 # SUP 2.95 Upper HG2 PRO 33 - HN ALA 34 3.74 17 0.36 0.66 +++++++++ ++++++* + # peak 1059 # SUP 2.71 HN ALA 34 - HB ILE 38 # SUP 0.24 Upper HN PHE 36 - HA PRO 37 3.95 20 0.71 0.92 ++*+++++++++++++++++ # peak 1063 # SUP 2.28 Upper HB ILE 38 - HN THR 39 4.16 6 0.09 0.35 + + * ++ + # peak 1086 # SUP 6.75 HG2 PRO 33 - HN THR 39 # SUP 3.64 Upper HG12 ILE 38 - HN VAL 40 4.94 20 0.53 0.81 +++++++++++++++*++++ # peak 1101 # SUP 1.61 Upper QG1 VAL 40 - HN LEU 42 4.84 20 0.38 1.41 ++++++++++++++++*+++ # peak 1115 # SUP 2.49 Upper HN LEU 43 - QG2 VAL 52 4.60 11 0.14 0.55 ++ + ++ +* + + ++ # peak 1129 # SUP 1.31 HN LEU 43 - HB3 ARG+ 48 # SUP 1.41 HN LEU 43 - QD2 LEU 82 # SUP 0.50 Upper HN LEU 43 - HG LEU 43 4.36 7 0.06 0.14 + * + + + ++ # peak 1131 # SUP 5.52 HN LEU 43 - HB VAL 94 # SUP 1.64 Upper HN ASP- 44 - HN VAL 94 5.00 8 0.06 0.19 + + + * ++ ++ # peak 1132 # SUP 1.50 Upper HN THR 51 - QG2 VAL 52 5.21 7 0.08 0.35 + + + *+ + + # peak 1175 # SUP 3.37 Upper HN ARG+ 53 - QB MET 54 4.31 20 1.29 1.51 +++++++++++*++++++++ # peak 1195 # SUP 3.14 Upper HA ILE 38 - HN MET 54 5.12 12 0.28 0.79 *+ + +++ ++++ + + # peak 1202 # SUP 1.18 HA PRO 33 - HN MET 54 # SUP 0.68 Upper HN MET 54 - HG3 LYS+ 56 4.93 20 0.53 1.01 ++++*+++++++++++++++ # peak 1203 # SUP 2.09 QG2 VAL 52 - HN MET 54 # SUP 1.49 Upper HN LYS+ 55 - HA LYS+ 56 4.71 12 0.11 0.29 + ++* ++++ + + ++ # peak 1215 # SUP 4.71 Upper HN LYS+ 55 - HB3 LEU 63 4.63 11 0.16 0.47 + + *+++ +++++ # peak 1225 # SUP 2.86 HN LYS+ 55 - HD2 LYS+ 56 # SUP 5.01 Upper HN LYS+ 56 - QG2 THR 64 4.53 12 0.16 0.54 ++ + + ++ * +++ ++ # peak 1232 # SUP 1.91 QD1 ILE 38 - HN LYS+ 56 # SUP 0.23 Upper HN ARG+ 57 - HA LYS+ 60 4.36 19 0.30 0.54 +++++++++++++++++ *+ # peak 1242 # SUP 1.69 HN GLY 58 - HA LYS+ 60 # SUP 0.66 Upper HN ARG+ 57 - QG1 VAL 61 4.98 7 0.10 0.42 * + + + ++ + # peak 1247 # SUP 2.03 Upper HN PHE 62 - QD1 LEU 63 5.43 18 0.32 0.82 *+++++++++++++++ ++ # peak 1265 # SUP 3.41 Upper HN TRP 67 - HN PHE 70 5.14 6 0.09 0.45 + *+ +++ # peak 1288 # SUP 2.91 Upper HN SER 21 - HE1 TRP 67 4.94 14 0.49 0.98 +* + +++++++ +++ + # peak 1289 # SUP 2.68 Upper HG2 MET 54 - HN LEU 63 4.84 14 0.19 0.43 ++++++ ++*+ ++++ # peak 1306 # SUP 1.99 Upper HA PHE 62 - HN THR 64 5.15 15 0.22 0.66 +++++ + + *++ +++++ # peak 1311 # SUP 2.24 Upper HN THR 64 - HB VAL 65 4.70 10 0.20 0.73 ++ + + + + + ++* # peak 1315 # SUP 1.62 Upper QD1 LEU 63 - HN THR 64 5.15 6 0.12 0.50 + + *+ ++ # peak 1318 # SUP 4.82 Upper QG2 VAL 65 - HN GLU- 68 4.78 18 0.42 0.76 ++ ++++++ +++*++++++ # peak 1363 # SUP 2.49 Upper HG3 GLU- 68 - HN PHE 70 4.04 20 0.52 0.81 ++++++++++++++++*+++ # peak 1426 # SUP 5.10 Upper HN PHE 70 - HA VAL 71 5.01 9 0.07 0.15 *+ +++++ + + # peak 1427 # SUP 3.96 Upper HN LEU 76 - HG LEU 82 5.23 15 0.27 0.84 +++* ++++++ ++ +++ # peak 1482 # SUP 1.57 Upper HB3 SER 15 - HN ASP- 78 5.12 9 0.13 0.39 +++*+ + + ++ # peak 1515 # SUP 1.97 HA LEU 76 - HN ASP- 78 # SUP 1.73 Upper QG2 ILE 14 - HN ASP- 78 5.23 16 0.35 0.95 + *+++ + ++++++++++ # peak 1520 # SUP 3.62 Upper HN LYS+ 80 - QG2 ILE 96 5.08 8 0.10 0.37 + ++++++* # peak 1529 # SUP 1.50 QD1 ILE 14 - HN LYS+ 80 # SUP 0.66 HB2 LEU 76 - HN LYS+ 80 # SUP 1.03 Upper HN TYR 81 - HG LEU 82 4.36 12 0.17 0.63 + +++++ ++*+++ # peak 1540 # SUP 1.70 Upper HN LYS+ 11 - HN LEU 82 4.97 7 0.09 0.40 ++ + * +++ # peak 1548 # SUP 4.04 Upper HN ILE 85 - HN VAL 94 5.15 7 0.12 0.70 ++ + * + ++ # peak 1569 # SUP 4.69 Upper HN ILE 85 - QG2 VAL 94 5.01 19 0.47 0.89 ++++++++++++++++*+ + # peak 1572 # SUP 2.46 Upper HN ASP- 89 - HN ARG+ 90 4.38 7 0.07 0.22 * + + + + ++ # peak 1578 # SUP 4.76 Upper HB2 PHE 9 - HN TYR 86 4.87 15 0.21 0.49 ++++ * +++ +++++ ++ # peak 1590 # SUP 0.93 Upper HN ASP- 89 - HA ARG+ 90 5.00 7 0.10 0.50 *+ + + + ++ # peak 1609 # SUP 3.67 Upper HG2 ARG+ 88 - HN ASP- 89 4.80 9 0.18 0.98 + + ++ + +*+ + # peak 1616 # SUP 5.16 Upper HN ASP- 89 - HN THR 91 4.53 12 0.18 0.50 ++ + +* + ++ + +++ # peak 1620 # SUP 4.43 Upper HN ARG+ 90 - QG2 THR 91 5.29 19 0.38 0.51 ++++++++++*++ ++++++ # peak 1637 # SUP 3.40 Upper HB3 ASP- 41 - HN THR 91 5.08 7 0.14 0.45 ++ + + + +* # peak 1645 # SUP 1.93 Upper HB3 ASP- 89 - HN THR 91 4.69 11 0.21 0.63 ++ + + + + + ++*+ # peak 1646 # SUP 3.62 Upper HB3 PHE 92 - HN VAL 94 4.47 15 0.21 0.92 ++++++ +++ ++ + *++ # peak 1665 # SUP 3.08 Upper HN ILE 85 - HN ILE 95 5.37 15 0.29 0.81 +++++++*+ + +++++ # peak 1676 # SUP 4.00 Upper HA GLU- 6 - QG GLU- 6 3.18 18 0.14 0.18 +++++++++ ++ +++++*+ # peak 50 # SUP 3.00 Upper HA LYS+ 11 - QD LYS+ 11 3.50 9 0.15 0.63 ++ + +* + +++ # peak 106 # SUP 5.39 HA LYS+ 11 - QB PRO 12 # SUP 6.16 Upper QG2 ILE 14 - HG12 ILE 14 2.86 20 0.35 0.36 ++*+++++++++++++++++ # peak 163 # SUP 5.54 Upper HB ILE 14 - QD1 ILE 14 2.96 20 0.24 0.24 ++++++++++++*+++++++ # peak 179 # SUP 7.26 Upper HA LYS+ 17 - QD LYS+ 17 3.47 17 0.51 0.76 +++++ ++ ++ ++*+++++ # peak 209 # SUP 6.24 Upper HB3 LYS+ 17 - HG2 LYS+ 17 2.90 14 0.11 0.16 +++++ ++ ++ + *++ + # peak 221 # SUP 6.93 Upper HA LYS+ 17 - HG2 LYS+ 17 3.58 8 0.08 0.23 ++ + + + * ++ # peak 225 # SUP 7.28 Upper HB2 LYS+ 17 - HG3 LYS+ 17 2.89 16 0.14 0.17 ++++++++ +++ + *++ + # peak 233 # SUP 7.31 Upper HG3 LYS+ 17 - QE LYS+ 17 3.15 18 0.16 0.19 ++++++++ +++++++++ * # peak 238 # SUP 6.40 Upper HA LYS+ 20 - QE LYS+ 20 3.44 7 0.09 0.28 + + + + + +* # peak 255 # SUP 2.31 HA LYS+ 20 - QE LYS+ 72 # SUP 0.58 Upper HA LEU 22 - QD1 LEU 22 3.45 15 0.23 0.40 ++ + ++ +++++++*+ + # peak 673 # SUP 6.30 Upper QG2 ILE 24 - QD1 ILE 24 2.57 8 0.11 0.58 + + *+ + ++ + # peak 1086 # SUP 7.56 Upper QG2 THR 39 - HN VAL 40 3.75 7 0.06 0.24 + + +*+ + + # peak 1504 # SUP 3.82 Upper HA1 GLY 5 - HN GLU- 6 3.46 9 0.07 0.18 +++ + + + ++* # peak 1505 # SUP 2.31 Upper HA GLU- 6 - HN VAL 7 2.94 16 0.21 0.44 ++++ + +++*++ + ++++ # peak 1509 # SUP 3.92 HN GLY 5 - HA GLU- 6 # SUP 2.53 Upper HA2 GLY 5 - QG GLN 8 4.38 17 0.21 0.42 ++++++ +* +++++++++ # peak 1510 # SUP 0.75 Upper QG2 VAL 7 - HG2 ARG+ 88 3.95 14 0.23 0.69 + ++++ ++ + + +++*+ # peak 1514 # SUP 1.74 Upper HB2 GLN 8 - QG2 ILE 85 4.11 18 0.50 0.79 ++++ + +++++++++*+++ # peak 1517 # SUP 5.62 Upper QG2 VAL 7 - HA ARG+ 88 3.78 10 0.15 0.45 + +* + +++ + ++ # peak 1521 # SUP 1.74 Upper QG1 VAL 7 - HB3 TYR 86 4.13 8 0.10 0.55 ++ +* + +++ # peak 1523 # SUP 1.50 Upper QG2 VAL 7 - HN GLN 8 3.87 14 0.24 0.55 ++ ++ ++++ + + + +*+ # peak 1542 # SUP 6.10 Upper QG1 VAL 7 - HN GLN 8 3.58 16 0.25 0.86 ++++++++ +++*++ ++ # peak 1548 # SUP 6.10 Upper HN GLN 8 - HB3 GLN 8 3.69 19 0.21 0.28 ++++++ +++++++++++*+ # peak 1556 # SUP 5.95 Upper QG GLN 8 - HN PHE 9 3.94 18 0.38 0.62 +++++++*+ ++ +++++++ # peak 1558 # SUP 3.22 Upper HB2 PHE 9 - HN MET 10 4.19 14 0.14 0.27 ++++ * + ++ + +++ ++ # peak 1565 # SUP 3.27 Upper HA MET 10 - HA GLN 83 3.63 15 0.76 1.22 ++++ + + +* + ++++++ # peak 1566 # SUP 2.67 Upper QG GLN 8 - QG2 ILE 85 3.94 10 0.12 0.47 ++ + *+ + ++ + + # peak 1579 # SUP 5.55 Upper QE LYS+ 11 - QD PRO 12 3.62 10 0.16 0.53 + ++ ++ ++ * ++ # peak 1596 # SUP 5.47 Upper QG PRO 12 - HN PHE 13 4.26 20 0.51 0.57 +++++++*++++++++++++ # peak 1611 # SUP 6.05 HN MET 10 - QG PRO 12 # SUP 1.01 QG PRO 12 - HN LEU 82 # SUP 1.15 Upper HN MET 10 - HA LYS+ 11 3.91 20 0.67 0.77 +++++++++++++++*++++ # peak 1614 # SUP 3.52 HA LYS+ 11 - HN PHE 13 # SUP 4.10 HN PHE 13 - HA LEU 82 # SUP 1.56 Upper HB2 LYS+ 11 - HA PHE 13 4.42 20 0.68 0.80 +++++++++++++++*++++ # peak 1616 # SUP 0.65 Upper HA PHE 13 - HB ILE 14 4.29 9 0.08 0.16 + ++ + *+ + + + # peak 1617 # SUP 5.13 HA PHE 13 - HB2 GLU- 23 # SUP 0.75 Upper HA PHE 13 - QD1 ILE 14 4.31 20 0.34 0.44 ++++++++++++++++++*+ # peak 1619 # SUP 5.67 Upper HB3 PHE 13 - HG LEU 82 4.36 11 0.26 0.86 + + + * +++ + +++ # peak 1628 # SUP 0.75 Upper QG2 ILE 14 - HA LYS+ 17 3.80 19 0.37 0.63 ++++++++++ +++++++*+ # peak 1638 # SUP 4.20 Upper HN ILE 14 - QG2 ILE 14 3.57 16 0.17 0.24 ++*++ ++ ++ ++++++ + # peak 1641 # SUP 7.63 Upper HN ILE 14 - HG13 ILE 14 4.30 20 0.24 0.44 +++++++++++*++++++++ # peak 1649 # SUP 6.52 Upper QD1 ILE 14 - QE LYS+ 17 3.94 6 0.10 0.56 + + *+ + + # peak 1651 # SUP 1.71 Upper QD1 ILE 14 - HN LYS+ 17 4.13 20 0.48 0.88 ++++++++++++++++++*+ # peak 1653 # SUP 5.13 Upper HN ILE 14 - QD1 ILE 14 3.69 19 0.16 0.24 ++++*+++++++ +++++++ # peak 1654 # SUP 8.31 Upper HN PHE 13 - QD1 ILE 14 4.42 6 0.06 0.24 ++ ++ * + # peak 1655 # SUP 5.67 Upper HA GLU- 68 - HB VAL 71 3.45 9 0.23 0.65 *+ +++++ + + # peak 1658 # SUP 3.24 HA GLU- 68 - QB PHE 70 # SUP 2.66 Upper HA GLU- 16 - QD1 LEU 26 4.22 17 0.43 1.14 ++++++ +*+ ++++++ ++ # peak 1665 # SUP 2.09 HA GLU- 16 - QD2 LEU 26 # SUP 3.55 Upper HB2 GLU- 16 - QD2 LEU 26 3.55 14 0.39 0.97 +*+++ ++ ++ + +++ + # peak 1668 # SUP 2.22 HB2 GLU- 16 - QD1 LEU 26 # SUP 3.68 Upper HB3 GLU- 16 - QD1 LEU 26 3.51 14 0.43 1.06 +++* +++ ++++ +++ # peak 1669 # SUP 3.50 HB3 GLU- 16 - QD2 LEU 26 # SUP 2.22 Upper HB3 GLU- 16 - HN LYS+ 17 4.00 8 0.15 0.42 * + +++ + + + # peak 1671 # SUP 7.10 Upper HB2 GLU- 16 - HN LYS+ 17 4.06 6 0.06 0.22 * + ++ ++ # peak 1673 # SUP 7.64 Upper HB2 SER 15 - HN ASP- 78 4.09 19 0.33 0.74 +++*+++++++ ++++++++ # peak 1691 # SUP 1.89 Upper HB2 SER 15 - HN GLU- 16 4.04 19 0.22 0.41 ++++++++++++ +++++*+ # peak 1692 # SUP 5.54 Upper HN SER 15 - HB2 SER 15 3.34 6 0.05 0.21 + + *+ + + # peak 1693 # SUP 5.23 Upper HN LYS+ 17 - HG3 LYS+ 17 3.76 12 0.25 0.63 ++ + + + + *++ +++ # peak 1700 # SUP 9.22 Upper HN LYS+ 17 - HB3 SER 18 4.20 16 0.22 0.55 +++++ ++ ++ ++ *++++ # peak 1706 # SUP 5.71 Upper HN LYS+ 17 - HB2 SER 18 3.87 18 0.52 0.81 +++++++++*++ +++++ + # peak 1709 # SUP 6.30 Upper HB2 LYS+ 20 - HG3 LYS+ 72 3.56 18 0.58 1.35 +++*+++++++ +++++++ # peak 1710 # SUP 0.69 HB2 LYS+ 20 - HB3 GLU- 23 # SUP 1.14 Upper HB3 SER 21 - QB PHE 62 4.26 7 0.14 0.77 ++ * + + + + # peak 1720 # SUP 1.75 HB3 SER 21 - HG2 GLU- 68 # SUP 0.91 Upper HG LEU 22 - HN GLU- 23 4.35 7 0.31 1.12 + + *+ ++ + # peak 1739 # SUP 6.68 Upper QD1 LEU 22 - QD1 LEU 82 3.35 16 0.30 0.75 ++*++++++ +++++ ++ # peak 1742 # SUP 2.22 QD1 LEU 22 - HB3 LEU 63 # SUP 2.88 Upper QE LYS+ 11 - QD1 LEU 22 3.78 6 0.08 0.34 * + + + + + # peak 1744 # SUP 5.12 Upper QD1 LEU 22 - HA ILE 24 5.10 6 0.09 0.30 + + + * ++ # peak 1745 # SUP 1.14 Upper QD2 LEU 22 - HG LEU 42 3.17 15 0.38 0.99 ++++++++++ +++* + # peak 1750 # SUP 1.61 QD2 LEU 22 - HG LEU 82 # SUP 0.75 HD2 LYS+ 55 - QD2 LEU 63 # SUP 4.12 Upper HA ILE 24 - QD2 LEU 63 4.33 10 0.10 0.27 + * + + ++ ++ ++ # peak 1754 # SUP 1.52 QD2 LEU 22 - HA ILE 24 # SUP 1.60 QD ARG+ 53 - QD2 LEU 63 # SUP 1.69 Upper HA GLU- 23 - QG2 ILE 24 4.54 11 0.17 0.42 ++ + ++ +* +++ + # peak 1755 # SUP 5.72 QD2 LEU 22 - HA GLU- 23 # SUP 5.88 Upper HG LEU 22 - HA GLU- 23 4.58 11 0.15 0.34 +++ + + + + ++*+ # peak 1756 # SUP 5.82 HA GLU- 23 - HG13 ILE 24 # SUP 4.65 HA GLU- 23 - QG2 VAL 61 # SUP 1.69 Upper QD1 LEU 22 - HA LEU 42 4.39 15 0.24 0.60 ++ +++++ ++ +++* ++ # peak 1760 # SUP 2.84 Upper QD1 LEU 22 - HN GLU- 23 4.41 14 0.31 0.82 ++ + ++ +++ * +++++ # peak 1766 # SUP 6.83 Upper QD2 LEU 63 - HA THR 64 3.81 20 0.70 1.30 +++++++++++++*++++++ # peak 1767 # SUP 3.95 HA LYS+ 55 - QD2 LEU 63 # SUP 3.18 QD2 LEU 22 - HA THR 64 # SUP 1.46 Upper HN ILE 14 - HB2 GLU- 23 4.64 12 0.19 0.43 ++ ++ ++ + + *++ + # peak 1785 # SUP 0.75 Upper QD2 LEU 22 - HN GLU- 23 3.53 9 0.18 0.73 *+ + ++ ++ + + # peak 1789 # SUP 7.15 HN GLU- 23 - QD2 LEU 63 # SUP 2.51 Upper HN ILE 14 - HG3 GLU- 23 4.62 14 0.54 1.02 +++++ ++ ++ * +++ + # peak 1792 # SUP 0.75 Upper HG2 GLU- 23 - QG2 ILE 24 3.96 18 0.42 1.13 + ++++++*+++++++ +++ # peak 1804 # SUP 2.95 Upper QD1 ILE 24 - HD2 PRO 25 3.89 17 0.27 0.58 ++ ++ *+++++++++++ + # peak 1819 # SUP 5.85 Upper QD1 ILE 24 - HG LEU 63 3.18 17 0.37 0.88 * +++++++++++++ +++ # peak 1820 # SUP 1.44 QD1 ILE 24 - HB3 LEU 63 # SUP 2.06 Upper HN ILE 24 - HG12 ILE 24 3.88 12 0.30 0.76 + *++ ++ + + +++ + # peak 1828 # SUP 5.50 Upper HN LYS+ 17 - HA SER 19 4.43 20 0.49 0.65 ++++++++++++++++++*+ # peak 1842 # SUP 2.76 HN LYS+ 17 - HA PRO 25 # SUP 0.52 Upper QD1 LEU 26 - HB2 GLU- 59 3.43 20 0.29 0.85 ++++*+++++++++++++++ # peak 1871 # SUP 2.77 Upper QG GLU- 16 - QD1 LEU 26 3.31 8 0.14 0.64 + + ++ +* + + # peak 1872 # SUP 3.57 HB2 PRO 25 - QD1 LEU 26 # SUP 4.32 Upper HN LEU 26 - HG LEU 26 3.74 9 0.14 0.51 +++* + ++ ++ # peak 1881 # SUP 5.73 HG LEU 26 - HN PHE 28 # SUP 4.82 Upper QD1 LEU 26 - HN GLY 27 4.26 19 0.36 0.65 ++++++++ +++++++*+++ # peak 1886 # SUP 6.35 Upper QB GLU- 30 - HA TYR 31 3.78 20 0.32 0.34 +++++++++++++*++++++ # peak 1916 # SUP 2.85 Upper HA GLU- 30 - HN TYR 31 3.26 18 0.16 0.34 +++++++++ *++++++++ # peak 1921 # SUP 3.31 Upper QB ALA 34 - HB2 PRO 37 4.16 14 0.32 1.84 ++* +++ +++++ +++ # peak 1930 # SUP 2.59 Upper QB ALA 34 - HB3 PRO 37 4.16 20 0.75 1.36 +++++++++++++++++*++ # peak 1934 # SUP 0.02 HB3 PRO 37 - QG2 THR 51 # SUP 0.02 Upper HN PHE 36 - QG PRO 37 4.29 6 0.23 1.16 + * ++ + + # peak 1954 # SUP 2.40 Upper HN TYR 31 - HA PHE 32 3.97 20 0.28 0.50 +++++++++++++++++++* # peak 1991 # SUP 2.24 Upper HB2 PRO 33 - HN ILE 38 3.94 20 0.64 0.89 +++++++++++++++++++* # peak 2002 # SUP 4.75 Upper HB2 PRO 33 - HN THR 39 4.52 19 0.77 1.24 +++++++++ +++++*++++ # peak 2004 # SUP 3.00 Upper HB2 PRO 33 - HA ALA 34 4.22 20 0.68 1.40 *+++++++++++++++++++ # peak 2005 # SUP 3.67 HB2 PRO 33 - HA LYS+ 55 # SUP 1.47 Upper HB2 PRO 33 - HG13 ILE 38 4.22 11 0.22 0.59 + +*+ + ++ ++++ # peak 2006 # SUP 4.75 Upper HB2 PRO 33 - QE MET 54 3.94 9 0.12 0.30 * + + +++ +++ # peak 2007 # SUP 3.21 HB2 PRO 33 - QG2 THR 39 # SUP 1.80 Upper HB2 PRO 33 - QD1 ILE 38 3.85 7 0.12 0.47 + ++ ++ + * # peak 2008 # SUP 6.75 HB2 PRO 33 - HG3 LYS+ 56 # SUP 1.11 Upper HB3 PRO 33 - QE MET 54 3.57 10 0.17 0.47 ++ ++ + ++ * + + # peak 2010 # SUP 3.18 HB3 PRO 33 - HD3 LYS+ 56 # SUP 1.02 Upper HB3 PRO 33 - QD1 ILE 38 3.70 7 0.14 0.79 + * ++ + + + # peak 2011 # SUP 4.09 HB3 PRO 33 - HG3 LYS+ 56 # SUP 2.15 Upper HB3 PRO 33 - HE2 LYS+ 56 3.87 20 0.36 0.72 +++++++++++++++*++++ # peak 2013 # SUP 4.72 Upper HG2 PRO 33 - HA ALA 34 4.50 20 0.87 1.12 ++++++++*+++++++++++ # peak 2024 # SUP 4.18 HG2 PRO 33 - HA LYS+ 55 # SUP 0.99 Upper HB3 PRO 33 - HA ALA 34 4.61 13 0.62 1.03 + ++ *++++ + + +++ # peak 2025 # SUP 2.54 HB3 PRO 33 - HA LYS+ 55 # SUP 2.16 Upper HB3 PRO 33 - HN ILE 38 4.15 20 0.63 1.16 +++++++++++++++++*++ # peak 2027 # SUP 2.55 Upper QG2 ILE 38 - QD1 ILE 38 2.65 9 0.21 0.58 + +++ + +* + + # peak 2038 # SUP 7.00 Upper HA ILE 38 - QD1 ILE 38 3.31 11 0.31 0.75 + +++ *+ + ++ + + # peak 2056 # SUP 6.31 Upper HA ILE 38 - HG13 ILE 38 3.55 11 0.27 0.54 + +*++ + ++ +++ # peak 2057 # SUP 6.00 Upper QG2 ILE 38 - HG13 ILE 38 2.91 6 0.09 0.33 + * + + ++ # peak 2060 # SUP 6.31 Upper HA ILE 38 - QG2 ILE 38 2.83 20 0.21 0.33 ++*+++++++++++++++++ # peak 2065 # SUP 6.31 Upper QG2 ILE 38 - HA THR 39 4.25 20 0.50 0.95 +++++++++++++++++*++ # peak 2067 # SUP 5.07 Upper QD1 ILE 38 - HA THR 39 4.21 8 0.20 0.64 ++ + + + +* + # peak 2069 # SUP 5.16 Upper QD1 ILE 38 - HN THR 39 4.12 11 0.18 0.47 ++* + + ++ + +++ # peak 2080 # SUP 7.31 Upper HN ILE 38 - QD1 ILE 38 3.64 16 0.70 1.13 ++ + ++++ +*+++++++ # peak 2081 # SUP 6.31 Upper HB ILE 38 - HN THR 39 3.57 20 0.71 0.99 ++++++++*+++++++++++ # peak 2085 # SUP 6.75 Upper HN ILE 38 - HB ILE 38 3.29 17 0.45 0.66 ++ ++++++ +++++++ *+ # peak 2086 # SUP 6.00 Upper HN ILE 38 - HG12 ILE 38 3.54 17 0.33 0.72 +*+++++ +++++++ +++ # peak 2091 # SUP 6.00 Upper HG13 ILE 38 - HN THR 39 4.31 7 0.15 0.55 + + + ++ * + # peak 2092 # SUP 6.75 Upper HN ILE 38 - HG13 ILE 38 3.59 20 0.99 1.44 ++++*+++++++++++++++ # peak 2093 # SUP 6.00 Upper QG1 VAL 40 - HB3 ARG+ 90 2.93 8 0.10 0.37 + ++ ++ + * + # peak 2102 # SUP 4.25 QG1 VAL 40 - HG LEU 42 # SUP 2.38 Upper QG1 VAL 40 - HB2 ARG+ 90 3.30 11 0.18 0.47 * +++ ++ +++ + + # peak 2104 # SUP 2.55 QG1 VAL 40 - HB3 ASP- 41 # SUP 4.35 Upper QG2 VAL 40 - HB3 ARG+ 90 3.33 16 0.63 1.25 +++++ +* ++ +++++++ # peak 2105 # SUP 0.74 QG2 VAL 40 - HG LEU 42 # SUP 1.04 QG2 VAL 40 - HG2 ARG+ 53 # SUP 1.00 Upper QG2 VAL 40 - HB VAL 52 3.21 12 0.45 1.14 +++ + ++ +*+ +++ # peak 2106 # SUP 2.56 Upper HA THR 39 - QG2 VAL 40 3.69 8 0.08 0.26 +*+ + ++ + + # peak 2109 # SUP 3.65 QG2 VAL 40 - HA VAL 52 # SUP 2.96 Upper QG1 VAL 40 - HA ARG+ 90 3.08 12 0.22 0.57 + +++ *+ + +++++ # peak 2114 # SUP 2.42 HA THR 39 - QG1 VAL 40 # SUP 4.19 Upper HB2 ASP- 41 - QD1 LEU 43 4.31 13 0.15 0.36 +++++ * +++ ++++ # peak 2123 # SUP 2.29 Upper HB2 ASP- 41 - HN LEU 42 4.46 9 0.08 0.21 ++ +++ +++* # peak 2144 # SUP 6.94 Upper QD1 LEU 22 - HB3 LEU 42 4.06 7 0.08 0.37 ++ + + + * + # peak 2157 # SUP 2.89 HB3 LEU 42 - QG2 VAL 94 # SUP 3.23 Upper QD1 LEU 42 - QD1 LEU 76 3.17 14 0.30 0.95 + +++ ++ ++++ + +*+ # peak 2163 # SUP 1.49 QD1 LEU 42 - QD2 LEU 76 # SUP 0.75 Upper QG2 VAL 40 - QD1 LEU 42 3.26 15 0.34 0.77 ++ +*+++ ++++++ ++ # peak 2165 # SUP 0.98 QD1 LEU 42 - QD2 LEU 43 # SUP 5.61 Upper QD2 LEU 42 - QD1 LEU 76 3.37 14 0.42 1.13 +++++ ++ ++ *++ ++ # peak 2175 # SUP 1.41 QD2 LEU 42 - QD2 LEU 76 # SUP 0.74 Upper QD2 LEU 42 - QG2 VAL 52 3.08 16 0.59 1.07 + + +*+++++++ + ++++ # peak 2176 # SUP 2.23 Upper HG LEU 42 - HN VAL 94 5.50 16 0.32 0.79 + ++ ++++++++ + +*++ # peak 2189 # SUP 3.21 Upper HG2 ARG+ 53 - HN MET 54 3.97 12 0.20 0.73 +++ ++ + ++*++ + # peak 2190 # SUP 4.73 HN LEU 22 - HG LEU 42 # SUP 1.50 Upper HN ARG+ 53 - HG2 ARG+ 53 3.75 7 0.11 0.55 + ++ *+ + + # peak 2191 # SUP 5.93 Upper HN LEU 42 - HG LEU 42 4.04 13 0.35 0.74 ++*+ + + ++++ +++ # peak 2192 # SUP 6.81 Upper HN LEU 42 - QD2 LEU 42 3.50 16 0.33 0.96 + ++++++++++ + +*++ # peak 2206 # SUP 7.32 QD2 LEU 42 - HN TYR 93 # SUP 3.71 Upper HN LEU 42 - QD1 LEU 42 3.98 13 0.18 0.47 ++ +*+ + ++++++ + # peak 2208 # SUP 6.85 QD1 LEU 42 - HN TYR 93 # SUP 2.99 Upper HA LEU 43 - HN ARG+ 48 3.84 19 0.41 1.28 ++++++++*++++++++++ # peak 2209 # SUP 4.09 Upper HB3 ASP- 41 - QD1 LEU 43 3.20 6 0.10 0.53 * + + ++ + # peak 2236 # SUP 3.30 Upper HA LEU 42 - QD2 LEU 43 3.71 17 0.34 0.79 ++++++++ +++++*+++ # peak 2247 # SUP 6.41 Upper HA LEU 43 - QD2 LEU 43 2.88 19 0.74 0.86 +++++++++ +++++*++++ # peak 2248 # SUP 5.34 Upper QD2 LEU 43 - HN ARG+ 48 3.57 20 0.42 0.63 +++++++++*++++++++++ # peak 2257 # SUP 6.96 Upper HN LEU 42 - QD2 LEU 43 3.98 6 0.07 0.33 + + *+++ # peak 2259 # SUP 6.60 QD2 LEU 43 - HN TYR 93 # SUP 1.15 Upper QD2 LEU 43 - HN TRP 50 3.75 18 0.31 0.59 +++++++++ + ++++*+++ # peak 2260 # SUP 2.96 Upper HB3 LEU 43 - HN ARG+ 48 4.35 8 0.13 0.75 + *+ ++++ + # peak 2265 # SUP 4.09 Upper HB3 LEU 43 - HN PHE 92 4.38 18 0.28 0.63 +++ ++++++++++++*+ + # peak 2268 # SUP 2.24 Upper HG2 ARG+ 48 - HN SER 49 4.38 15 0.14 0.31 + ++ ++++ +++* ++++ # peak 2283 # SUP 7.08 Upper HN ARG+ 48 - HG3 ARG+ 48 4.24 9 0.10 0.39 ++ *+ + +++ + # peak 2288 # SUP 8.24 Upper HN ARG+ 48 - HD2 ARG+ 48 4.21 13 0.15 0.30 +* +++ + ++++++ + # peak 2298 # SUP 8.17 Upper HN ARG+ 48 - HA SER 49 4.05 20 0.97 1.04 +++++++++++++++*++++ # peak 2302 # SUP 4.04 Upper HG LEU 43 - QB SER 49 3.74 19 0.36 0.61 +++++++*+ ++++++++++ # peak 2325 # SUP 2.96 Upper QD2 LEU 43 - QB SER 49 3.02 19 0.66 0.88 +++++++++ +++++*++++ # peak 2326 # SUP 4.97 Upper QB SER 49 - HA TRP 50 3.84 20 0.47 0.72 +++++++++++++++*++++ # peak 2329 # SUP 2.79 Upper HN ARG+ 48 - QB SER 49 4.25 19 0.80 0.93 +++*+++++ ++++++++++ # peak 2332 # SUP 4.04 Upper HN VAL 40 - HA VAL 52 4.41 16 0.22 0.50 ++ +++++++*+++++ + # peak 2367 # SUP 2.81 Upper QG2 VAL 52 - HN ARG+ 53 3.60 16 0.23 0.48 +++++++ *+ +++++ + + # peak 2374 # SUP 5.01 Upper QG2 VAL 52 - HN TRP 67 3.78 7 0.16 0.63 +* ++ + + + # peak 2376 # SUP 3.87 Upper QG1 VAL 52 - HA LEU 63 3.65 13 0.23 0.69 ++ +++ +++ ++*++ # peak 2380 # SUP 2.80 Upper HA THR 51 - QG2 VAL 52 3.62 8 0.13 0.61 + ++ +++ * + # peak 2382 # SUP 4.66 Upper QG2 VAL 52 - QD1 LEU 63 3.06 9 0.34 1.09 + * ++ +++ + + # peak 2386 # SUP 4.03 Upper QD1 LEU 42 - QG2 VAL 52 2.57 6 0.18 0.80 ++ * + + + # peak 2387 # SUP 4.09 Upper QG2 VAL 52 - HB3 LEU 63 3.15 20 0.84 1.55 +++++++++++*++++++++ # peak 2389 # SUP 2.00 Upper HG LEU 42 - QG2 VAL 52 3.25 12 0.39 1.25 +*++ + ++++ +++ # peak 2390 # SUP 3.04 QG2 VAL 52 - HG2 ARG+ 53 # SUP 4.88 Upper QG2 VAL 52 - HA TRP 67 3.68 15 0.51 1.26 +++++++ ++ ++*+ + + # peak 2395 # SUP 3.86 Upper QG1 VAL 52 - HA TRP 67 3.52 15 0.51 1.49 ++ ++++ +++* +++ ++ # peak 2398 # SUP 3.87 Upper HG LEU 42 - QG1 VAL 52 3.59 18 0.43 0.75 ++++ +++++++++ +++*+ # peak 2403 # SUP 2.21 QG1 VAL 52 - HG2 ARG+ 53 # SUP 3.65 Upper QD1 LEU 42 - QG1 VAL 52 2.85 6 0.11 0.49 ++ + *+ + # peak 2405 # SUP 3.18 QG1 VAL 52 - QD2 LEU 63 # SUP 4.04 Upper HB VAL 52 - QD1 LEU 63 4.25 10 0.11 0.34 +++ * + +++ + + # peak 2408 # SUP 2.39 Upper HB3 ARG+ 53 - HN VAL 65 3.84 8 0.20 0.80 + + *+++ ++ # peak 2417 # SUP 1.77 Upper HB2 ARG+ 53 - HN VAL 65 3.94 7 0.09 0.38 + + + *++ + # peak 2421 # SUP 1.88 HG3 MET 54 - HN LEU 63 # SUP 3.66 Upper HA ARG+ 53 - QD ARG+ 53 3.74 6 0.06 0.24 ++ + ++ * # peak 2428 # SUP 5.31 Upper QE MET 54 - QD1 LEU 63 3.12 20 0.94 1.52 ++++++++++*+++++++++ # peak 2430 # SUP 3.42 Upper QE MET 54 - QD2 LEU 63 2.94 18 0.33 0.65 ++++++++++++*+++++ # peak 2431 # SUP 5.71 Upper QE MET 54 - QG1 VAL 61 2.67 6 0.08 0.41 + ++ + +* # peak 2432 # SUP 3.87 Upper QB PHE 32 - QE MET 54 3.70 9 0.17 0.74 + +++ *+++ + # peak 2440 # SUP 1.81 Upper HA PRO 33 - QE MET 54 3.94 11 0.13 0.42 ++++ + + + +++* # peak 2442 # SUP 3.71 HA ILE 38 - QE MET 54 # SUP 1.58 Upper QE MET 54 - HA LYS+ 55 3.62 11 0.32 0.99 * + ++++++++ + # peak 2443 # SUP 7.57 HA ARG+ 53 - QE MET 54 # SUP 5.06 Upper QB MET 54 - QG2 VAL 61 3.66 17 0.39 0.69 + ++++ *++++ +++++++ # peak 2458 # SUP 1.50 HB3 LYS+ 11 - HG LEU 22 # SUP 2.00 Upper HB3 LYS+ 11 - QD2 LEU 22 3.48 6 0.08 0.29 + + + + * + # peak 2459 # SUP 2.89 Upper QE MET 54 - HN LYS+ 56 4.21 6 0.11 0.59 * ++ + + + # peak 2480 # SUP 3.42 Upper QE MET 54 - HN LEU 63 4.47 20 1.14 1.51 +++++++++++++++*++++ # peak 2481 # SUP 0.02 QE MET 54 - HN VAL 65 # SUP 0.02 Upper HB2 LYS+ 55 - QB PHE 62 4.33 13 0.20 0.50 +++ +++ ++++ + * + # peak 2490 # SUP 2.38 Upper QG2 ILE 14 - HG2 LYS+ 17 3.39 10 0.13 0.49 ++ + * + ++++ + # peak 2492 # SUP 3.77 QG LYS+ 55 - HG3 LYS+ 56 # SUP 6.49 Upper HA LYS+ 55 - HD3 LYS+ 55 3.09 18 0.34 0.80 ++++++++++++++ *++ + # peak 2499 # SUP 5.29 Upper HA LYS+ 55 - HD2 LYS+ 55 3.85 8 0.09 0.24 + +++ * + + + # peak 2500 # SUP 5.47 Upper HA LYS+ 55 - QE LYS+ 55 3.12 6 0.08 0.36 + + + + +* # peak 2502 # SUP 4.44 Upper HB3 LYS+ 55 - HN THR 64 4.21 9 0.13 0.49 ++ + ++ ++ * + # peak 2513 # SUP 4.62 Upper HA LYS+ 56 - HG3 LYS+ 56 3.56 10 0.09 0.25 + + +*+ +++ ++ # peak 2518 # SUP 7.18 Upper HN LYS+ 56 - HB2 LYS+ 56 3.56 13 0.13 0.24 +*+ ++ ++++ + ++ + # peak 2521 # SUP 5.62 Upper HN LYS+ 55 - HG2 LYS+ 56 4.22 15 0.21 0.55 ++++ +++ + ++*++++ # peak 2528 # SUP 4.53 Upper HE2 LYS+ 56 - QG2 VAL 61 3.45 13 0.28 0.68 ++ ++ * ++ ++ + + ++ # peak 2550 # SUP 3.06 Upper HB2 LYS+ 56 - HE2 LYS+ 56 3.84 17 0.32 0.73 +++++* +++++ ++ ++++ # peak 2553 # SUP 6.33 Upper HE3 LYS+ 56 - QG2 VAL 61 3.46 14 0.25 0.78 ++ ++ ++ *+ ++++++ # peak 2556 # SUP 2.98 Upper HG3 LYS+ 56 - HE3 LYS+ 56 3.17 9 0.16 0.43 + + ++ *++ ++ # peak 2557 # SUP 5.64 QD1 ILE 38 - HE3 LYS+ 56 # SUP 0.54 Upper QD1 LEU 26 - HB3 GLU- 59 3.47 18 0.22 0.38 ++++ +++++*++++++++ # peak 2587 # SUP 1.91 QD2 LEU 26 - HB3 GLU- 59 # SUP 1.98 Upper QD1 ILE 24 - QG2 VAL 61 3.49 19 0.30 0.55 ++++++*+++ +++++++++ # peak 2606 # SUP 1.85 QG2 VAL 61 - QD1 LEU 63 # SUP 0.98 Upper HG12 ILE 24 - QG1 VAL 61 3.16 15 0.28 0.59 + ++ + +++*+++++++ # peak 2610 # SUP 0.75 Upper HG3 MET 54 - QG2 VAL 61 4.06 8 0.16 0.66 +++ +* + ++ # peak 2615 # SUP 2.69 Upper HA LYS+ 56 - QG1 VAL 61 3.98 10 0.10 0.30 + + +++ ++ * ++ # peak 2626 # SUP 4.11 Upper HD22 ASN 29 - QG2 VAL 61 4.03 13 0.23 0.55 +++ +++ + ++*++ + # peak 2627 # SUP 1.50 Upper QG2 VAL 61 - HN PHE 62 3.55 13 0.26 0.52 +++ + +++ ++*+ ++ # peak 2632 # SUP 3.96 Upper HN VAL 61 - QG2 VAL 61 3.30 6 0.09 0.38 + + + + + * # peak 2633 # SUP 4.01 Upper HN ASN 29 - QG1 VAL 61 4.53 12 0.20 0.53 ++++ ++ +++++ * # peak 2638 # SUP 0.02 Upper QG1 VAL 61 - HN PHE 62 3.19 9 0.17 0.60 ++ + + +* + ++ # peak 2639 # SUP 3.87 QG1 VAL 61 - HN LEU 63 # SUP 1.87 Upper HN ILE 24 - HB VAL 61 4.44 15 0.24 0.93 + ++ ++++ ++++++ *+ # peak 2642 # SUP 1.12 Upper HB ILE 24 - HA PHE 62 3.87 10 0.15 0.58 * ++ ++ + +++ + # peak 2651 # SUP 2.44 Upper HB3 LEU 22 - QD1 LEU 63 4.07 8 0.18 0.87 + + + + +*+ + # peak 2656 # SUP 2.18 Upper HD2 LYS+ 55 - QD1 LEU 63 4.22 17 0.44 1.08 *++++++++++ +++ +++ # peak 2659 # SUP 2.57 HG3 ARG+ 53 - QD1 LEU 63 # SUP 1.86 HB2 LYS+ 55 - QD1 LEU 63 # SUP 3.22 HB VAL 61 - QD1 LEU 63 # SUP 0.88 Upper HA VAL 52 - QD1 LEU 63 4.66 8 0.13 0.74 + ++ *+ ++ + # peak 2662 # SUP 2.39 Upper QG1 VAL 52 - HG LEU 63 2.92 18 0.42 0.79 ++++++++++ ++++++* + # peak 2669 # SUP 2.80 Upper QD2 LEU 63 - HN THR 64 3.33 20 0.68 1.25 +++++++++++++*++++++ # peak 2689 # SUP 5.57 HN ARG+ 53 - QD2 LEU 63 # SUP 1.77 Upper HD3 LYS+ 55 - QG2 THR 64 3.20 19 0.38 0.83 ++++++++++++++ +*+++ # peak 2691 # SUP 2.80 Upper HN LEU 22 - QG2 THR 64 4.69 12 0.26 0.88 +* + ++ +++ +++ + # peak 2699 # SUP 4.05 HN MET 54 - QG2 THR 64 # SUP 3.12 Upper HN LYS+ 55 - QG2 THR 64 4.11 10 0.15 0.55 + ++* ++++ + + # peak 2702 # SUP 6.59 Upper HA THR 64 - HA VAL 65 4.00 20 0.57 0.71 ++++++++*+++++++++++ # peak 2703 # SUP 3.61 Upper HA VAL 65 - QG2 VAL 65 3.03 8 0.07 0.17 +++ + * ++ + # peak 2707 # SUP 5.29 Upper HA THR 64 - QG2 VAL 65 3.87 15 0.28 0.87 ++ ++ +++ ++*++++ + # peak 2711 # SUP 3.49 HA LYS+ 55 - QG2 VAL 65 # SUP 0.10 Upper QG2 VAL 65 - HA1 GLY 66 4.28 17 0.50 1.12 +++++++ ++++++ *+++ # peak 2712 # SUP 2.76 Upper HA VAL 65 - HN GLU- 68 3.48 18 0.34 0.62 ++++++++ ++++*+++++ # peak 2716 # SUP 1.97 Upper HN VAL 65 - QG1 VAL 65 3.13 19 0.34 0.58 ++++++ ++++++++*++++ # peak 2718 # SUP 3.69 Upper QG1 VAL 65 - HN GLU- 68 4.05 19 0.65 1.21 +++* +++++++++++++++ # peak 2719 # SUP 1.97 Upper HA1 GLY 66 - HN GLU- 68 3.81 12 0.12 0.40 +++ + +*+++ +++ # peak 2724 # SUP 3.45 Upper HA TRP 67 - HN ASN 69 3.80 11 0.21 0.63 ++ ++++++ ++* # peak 2728 # SUP 3.92 Upper QB GLU- 68 - QG2 VAL 71 4.56 11 0.13 0.42 ++ + +++++ ++* # peak 2733 # SUP 3.88 Upper HG3 GLU- 68 - HG3 LYS+ 72 4.35 8 0.11 0.36 + +++* + + + # peak 2734 # SUP 1.50 Upper QB GLU- 68 - HG3 LYS+ 72 3.86 11 0.17 0.51 +++ ++ ++ *++ + # peak 2745 # SUP 4.67 Upper QB GLU- 68 - QG2 VAL 71 3.88 12 0.20 0.51 + + +++++*+ +++ # peak 2779 # SUP 3.88 QG2 VAL 71 - QG GLU- 77 # SUP 1.35 QG2 VAL 71 - HB2 GLU- 77 # SUP 1.76 Upper QG2 VAL 71 - HN LEU 76 3.13 20 0.47 0.64 *+++++++++++++++++++ # peak 2799 # SUP 5.42 Upper HB VAL 71 - HN LYS+ 72 3.65 9 0.14 0.44 ++ +++++ * + # peak 2809 # SUP 5.70 Upper QB LYS+ 72 - HA ASP- 73 3.83 20 0.17 0.21 ++++++++++++++*+++++ # peak 2817 # SUP 4.33 Upper HG3 LYS+ 72 - HN ASP- 73 4.45 20 0.32 0.66 ++++++++++++++++++*+ # peak 2825 # SUP 4.67 Upper HA ASP- 73 - HN ASN 75 4.13 8 0.09 0.27 * + ++ + + ++ # peak 2826 # SUP 1.89 Upper HB2 ASN 74 - HG LEU 76 4.20 11 0.15 0.44 + ++++ + +++* + # peak 2833 # SUP 1.50 Upper HN ASN 75 - HB3 ASN 75 3.73 18 0.22 0.40 *+++++++ ++++++++++ # peak 2839 # SUP 5.43 Upper HA ASN 75 - HN LEU 76 3.36 20 0.27 0.30 +++++++++++++++*++++ # peak 2843 # SUP 6.62 Upper HA VAL 71 - HG LEU 76 3.76 11 0.32 0.87 + +*++ + ++++ + # peak 2853 # SUP 2.01 Upper QD2 LEU 76 - QG2 ILE 96 2.66 7 0.09 0.42 + ++ +++* # peak 2863 # SUP 4.31 QG2 VAL 71 - QD2 LEU 76 # SUP 3.59 Upper QE LYS+ 11 - QD2 LEU 76 4.08 16 0.45 1.34 ++ ++ ++++++ + ++++* # peak 2871 # SUP 0.36 QD2 LEU 76 - HB2 TYR 97 # SUP 1.53 Upper QD1 LEU 76 - QD2 LEU 82 2.67 6 0.07 0.31 + *+ + + + # peak 2875 # SUP 2.41 Upper QD1 LEU 76 - QD1 LEU 82 3.44 9 0.13 0.67 ++ + ++ * ++ + # peak 2876 # SUP 2.00 Upper QD1 LEU 76 - HB ILE 96 4.12 20 0.42 0.77 ++++++++++*+++++++++ # peak 2878 # SUP 1.98 QD1 LEU 76 - QG LYS+ 80 # SUP 1.51 Upper HG LEU 42 - QD1 LEU 76 4.02 10 0.39 1.27 +++ *+ ++ + ++ # peak 2879 # SUP 1.49 QE MET 10 - QD1 LEU 76 # SUP 0.61 HB3 LYS+ 11 - QD1 LEU 76 # SUP 0.69 Upper HN LEU 76 - HG LEU 76 3.66 11 0.41 0.92 + +++* + ++++ + # peak 2893 # SUP 6.89 Upper HN LEU 76 - QD1 LEU 76 3.39 19 0.60 0.92 *++++++ ++++++++++++ # peak 2899 # SUP 7.63 Upper HN LYS+ 72 - QD1 LEU 76 4.37 18 0.37 0.65 +++++++ +++*+ ++++++ # peak 2900 # SUP 1.50 Upper HN ASN 74 - QD2 LEU 76 4.23 13 0.17 0.54 +++++ +* ++++++ # peak 2902 # SUP 4.58 Upper HB3 GLU- 77 - HN ASP- 78 3.64 7 0.08 0.38 + + + *++ + # peak 2910 # SUP 4.22 Upper QG GLU- 77 - HN ASP- 78 3.77 6 0.10 0.46 + * ++ ++ # peak 2912 # SUP 4.09 Upper HA GLU- 77 - QB ASP- 78 3.78 6 0.10 0.37 + + + * ++ # peak 2914 # SUP 3.32 HA ILE 96 - HB3 TYR 97 # SUP 3.24 Upper HB2 GLU- 77 - QB ASP- 78 4.18 7 0.13 0.68 + + +*+ + + # peak 2925 # SUP 3.27 Upper HB2 LEU 82 - QG2 VAL 94 4.59 7 0.12 0.44 + + *+ + + + # peak 2938 # SUP 2.65 QD1 LEU 22 - HB2 LEU 82 # SUP 0.75 Upper QD1 LEU 82 - QG2 VAL 94 3.01 14 0.29 0.72 ++ ++++*+ ++++ ++ # peak 2947 # SUP 2.80 QD1 LEU 22 - QD1 LEU 82 # SUP 2.22 Upper HA TYR 81 - QD1 LEU 82 4.22 19 0.36 0.74 +++++++++++++++* +++ # peak 2956 # SUP 2.75 Upper QD1 LEU 82 - HA GLN 83 4.11 7 0.12 0.54 + + + * + + + # peak 2957 # SUP 3.11 HA LYS+ 11 - QD1 LEU 82 # SUP 0.75 Upper HA LYS+ 55 - HG3 LYS+ 56 4.07 6 0.13 0.56 + * ++ + + # peak 2966 # SUP 7.32 Upper HN PHE 13 - HB2 LEU 82 4.08 19 0.32 0.51 +++++*+++++++ ++++++ # peak 2970 # SUP 1.92 Upper HB ILE 85 - QD1 ILE 85 2.79 16 0.26 0.36 ++++++ ++ + +++*+++ # peak 3023 # SUP 5.20 QG GLN 8 - QD1 ILE 85 # SUP 3.22 Upper HD2 ARG+ 88 - HN ASP- 89 4.22 13 0.19 0.66 * ++ ++ ++++ ++++ # peak 3065 # SUP 5.29 Upper HG LEU 43 - QG2 THR 91 3.32 20 0.49 0.79 +++++++++*++++++++++ # peak 3090 # SUP 1.76 Upper QD1 LEU 43 - QG2 THR 91 2.76 12 0.13 0.33 + + ++++* + + ++ + # peak 3096 # SUP 2.38 Upper HN LEU 42 - QG2 THR 91 3.15 20 0.45 0.60 ++++++++++++*+++++++ # peak 3103 # SUP 4.26 QG2 THR 91 - HN TYR 93 # SUP 1.27 Upper QD1 ILE 85 - HB3 TYR 93 3.94 11 0.23 0.87 + + + +++++ +* + # peak 3115 # SUP 2.89 HB3 TYR 93 - QD1 ILE 95 # SUP 1.64 Upper QD1 ILE 85 - HB2 TYR 93 4.36 7 0.11 0.39 ++*+ + + + # peak 3118 # SUP 3.22 Upper HA TYR 93 - HB VAL 94 4.17 14 0.23 0.61 + ++ + ++++ ++ *+++ # peak 3120 # SUP 3.64 HG LEU 43 - HA TYR 93 # SUP 0.75 Upper HB3 TYR 93 - HN VAL 94 4.45 8 0.10 0.27 + + + +*+ + + # peak 3123 # SUP 4.86 Upper HN ILE 85 - HA TYR 93 4.11 17 0.80 1.59 ++++ + *+++ ++++++++ # peak 3129 # SUP 2.74 HN TYR 86 - HA TYR 93 # SUP 1.56 Upper HB3 LEU 82 - QG2 VAL 94 3.37 9 0.14 0.46 + ++ ++ + * ++ # peak 3141 # SUP 2.84 HB3 LEU 42 - QG2 VAL 94 # SUP 3.23 Upper HB2 LEU 42 - QG2 VAL 94 3.59 17 0.42 0.92 +++++ +++ ++++*+++ + # peak 3142 # SUP 3.44 HB2 LEU 82 - QG2 VAL 94 # SUP 2.65 Upper HB3 PHE 92 - QG2 VAL 94 3.89 9 0.12 0.34 + ++ + ++ * + + # peak 3143 # SUP 2.76 Upper HB2 PHE 92 - QG2 VAL 94 4.54 17 0.26 0.49 ++++ *+++++++++++ + # peak 3144 # SUP 1.48 Upper HN LEU 43 - QG2 VAL 94 3.72 14 0.31 1.09 +++++ + ++++ + +*+ # peak 3152 # SUP 3.78 Upper QG2 VAL 94 - HB ILE 95 4.65 20 0.69 1.19 ++++*+++++++++++++++ # peak 3164 # SUP 6.75 Upper QG2 VAL 94 - HG12 ILE 95 4.40 15 0.30 0.61 + +++++++++ ++ *++ # peak 3180 # SUP 6.75 Upper QG1 VAL 7 - HG3 ARG+ 88 4.23 15 0.47 1.05 + ++++*++++++ + ++ # peak 3183 # SUP 2.00 Upper QG2 ILE 95 - QD1 ILE 95 2.69 13 0.30 0.53 + + + +++++++*++ # peak 3184 # SUP 6.48 Upper QG2 VAL 94 - QD1 ILE 95 3.61 18 0.29 0.60 ++++*+ ++ ++++++++++ # peak 3185 # SUP 7.99 Upper HN ILE 95 - HG13 ILE 95 4.36 8 0.13 0.52 + +++ ++*+ # peak 3213 # SUP 5.93 Upper HE22 GLN 8 - QD1 ILE 85 3.57 12 0.17 0.62 + +++*+ +++++ + # peak 3216 # SUP 2.00 Upper QG2 ILE 96 - QD1 ILE 96 2.56 16 0.30 0.59 ++++ +++*++ + ++ +++ # peak 3228 # SUP 3.95 Upper QD2 LEU 76 - QG2 ILE 96 2.77 6 0.10 0.53 +* ++++ # peak 3229 # SUP 4.31 Upper QD1 LEU 82 - QD1 ILE 96 4.11 7 0.12 0.51 *+ + ++ ++ # peak 3233 # SUP 0.75 Upper HA ASN 74 - QD1 ILE 96 4.42 6 0.05 0.34 + + + + +* # peak 3238 # SUP 1.50 Upper HA LYS+ 80 - QG2 ILE 96 3.90 13 0.23 0.83 +++++ + ++++ +*+ # peak 3248 # SUP 1.31 Upper QD2 LEU 76 - HN TYR 81 4.31 13 0.18 0.48 + + ++ + +* ++++++ # peak 3269 # SUP 1.98 Angle PSI VAL 7 141.00 161.00 10 5.58 19.90 + ++ * + +++ + + Angle PHI GLN 8 224.00 260.00 15 9.84 21.97 + + ++ *+++ +++++ ++ Angle PSI PHE 9 150.00 170.00 18 12.76 20.10 +++++++* ++++ ++++++ Angle PSI MET 10 134.00 158.00 7 3.50 8.21 + + * + + + + Angle PHI LYS+ 11 206.00 236.00 17 9.16 18.04 + +++++++++*+++ +++ Angle PSI LYS+ 11 131.00 159.00 17 9.92 14.97 +++++*+ ++ ++++++++ Angle PSI PRO 12 134.00 146.00 20 14.16 18.51 +++*++++++++++++++++ Angle PSI PHE 13 119.00 139.00 17 11.19 24.08 ++++++++ *++ ++ ++++ Angle PHI ILE 14 232.00 270.00 11 5.51 15.88 ++ * + +++ + +++ Angle PHI GLU- 16 277.00 299.00 10 5.08 14.27 + * + ++ ++ + + + Angle PHI LYS+ 17 250.00 290.00 13 8.27 17.92 ++ + * ++ ++++ +++ Angle PHI SER 19 286.00 306.00 7 3.35 7.26 + + * + + ++ Angle PHI SER 21 200.00 268.00 12 7.40 20.33 +++++ +*+ ++ + + Angle PSI SER 21 142.00 168.00 20 14.48 26.69 +*++++++++++++++++++ Angle PHI LEU 22 221.00 273.00 20 21.04 28.69 ++++++++*+++++++++++ Angle PSI LEU 22 114.00 144.00 13 10.60 26.90 + ++ +++++ + +*++ Angle PSI GLU- 23 109.00 131.00 6 4.57 18.73 + *++ ++ Angle PSI ILE 24 110.00 132.00 20 18.82 27.82 ++++++++++++++++++*+ Angle PHI LEU 26 286.00 310.00 6 4.13 7.04 ++ + + * + Angle PHI ASN 29 284.00 304.00 7 4.55 10.35 + ++ ++ * + Angle PSI TYR 31 333.00 9.00 7 4.42 17.43 + + ++++ * Angle PSI PRO 33 137.00 161.00 8 6.07 17.50 + + + +* + + + Angle PHI ALA 34 211.00 263.00 6 5.30 21.54 + + +* + + Angle PSI ALA 34 132.00 160.00 19 21.29 30.29 ++++++*++++++++++ ++ Angle PSI PRO 35 131.00 155.00 20 76.54 81.74 +++++++++*++++++++++ Angle PHI PHE 36 224.00 290.00 20 48.51 54.01 +++++++++++++++*++++ Angle PSI PHE 36 109.00 147.00 20 133.01 148.38 ++++++++++++++*+++++ Angle PSI PRO 37 137.00 159.00 17 11.97 32.02 ++*+++ +++++ ++ ++++ Angle PHI THR 39 206.00 248.00 20 16.38 26.44 +++*++++++++++++++++ Angle PSI VAL 40 140.00 162.00 20 13.81 20.86 ++++++++++++++++*+++ Angle PHI ASP- 41 218.00 250.00 6 3.13 12.28 + + *++ + Angle PSI ASP- 41 126.00 160.00 11 5.93 17.56 + +++ + ++ +++* Angle PHI LEU 42 218.00 250.00 7 4.49 16.06 + + + + * ++ Angle PHI ARG+ 48 271.00 299.00 20 17.52 40.19 +++++++++*++++++++++ Angle PSI ARG+ 48 137.00 157.00 19 14.87 20.49 ++++*++++ ++++++++++ Angle PHI SER 49 204.00 246.00 9 4.90 8.96 +* ++ + ++++ Angle PSI SER 49 137.00 161.00 20 18.76 31.72 +++++++++*++++++++++ Angle PHI TRP 50 209.00 259.00 20 14.01 20.32 +++++++++*++++++++++ Angle PSI TRP 50 116.00 142.00 6 3.40 10.15 + ++ ++* Angle PSI VAL 52 119.00 155.00 7 3.83 11.48 ++ + + * + + Angle PHI MET 54 223.00 249.00 15 9.52 23.90 ++++ + ++++ + +++*+ Angle PHI LYS+ 55 208.00 238.00 6 6.00 20.98 + ++* ++ Angle PSI ARG+ 57 99.00 131.00 7 4.73 11.77 ++ + + * ++ Angle PHI GLU- 59 249.00 269.00 16 6.79 10.29 +++ + ++++ *++++ +++ Angle PHI PHE 62 219.00 251.00 17 9.30 14.75 + ++++*++++++++ +++ Angle PSI PHE 62 133.00 161.00 7 2.92 11.81 + *+ ++ ++ Angle PSI LEU 63 104.00 142.00 10 7.76 15.72 ++ * ++++ ++ + Angle PHI VAL 65 277.00 303.00 17 14.13 27.11 *++++++ ++++++++++ Angle PHI TRP 67 288.00 308.00 7 4.13 15.36 + + *++ + + Angle PSI TRP 67 312.00 342.00 6 2.69 11.36 + + + ++ * Angle PHI GLU- 68 287.00 307.00 9 4.80 13.41 ++ +++ ++ * + Angle PHI PHE 70 287.10 307.10 14 10.07 29.63 ++++ ++++ +++ *++ Angle PSI PHE 70 307.50 327.50 6 3.15 6.24 *+ + + + + Angle PSI VAL 71 306.00 326.00 12 6.32 15.45 + +* + ++ +++ +++ Angle PHI LYS+ 72 290.00 310.00 16 7.44 10.94 +++++ ++++++++ ++* Angle PHI LEU 76 50.00 70.00 18 8.97 15.42 +++*+++++++++++++ + Angle PSI LEU 76 7.00 49.00 7 4.81 13.94 + * ++ +++ Angle PHI ASP- 78 273.00 307.00 19 9.26 14.67 +++++++*+++++++ ++++ Angle PSI LYS+ 80 135.00 163.00 9 7.05 17.75 +++ + + +* + + Angle PHI GLN 83 212.00 248.00 8 4.01 13.77 ++ + + *++ + Angle PSI GLN 83 125.00 145.00 19 10.97 18.83 ++++ +*+++++++++++++ Angle PHI PHE 84 232.00 258.00 6 3.18 11.53 + + + * + + Angle PSI PHE 84 118.00 138.00 15 12.35 25.40 ++++++ *++ ++ + +++ Angle PHI ILE 85 234.00 262.00 16 10.93 20.31 ++++ +++ *+ + ++++++ Angle PSI ILE 85 116.00 136.00 8 6.97 25.06 + + + + +* + + Angle PHI TYR 86 233.00 253.00 11 6.99 25.90 ++ +++*+ ++ ++ Angle PSI TYR 86 125.00 157.00 8 6.92 18.84 + + * + + + ++ Angle PSI ARG+ 90 109.00 147.00 20 32.71 42.91 +*++++++++++++++++++ Angle PHI THR 91 224.00 256.00 20 17.02 25.22 +++++*++++++++++++++ Angle PSI THR 91 118.00 140.00 6 3.33 11.98 + + + + + * Angle PSI PHE 92 123.00 155.00 19 11.68 19.90 ++++++*+++++++++++ + Angle PSI TYR 93 114.00 136.00 18 10.94 19.64 + +++++++++++++ +*++ 359 violated distance constraints. 72 violated angle constraints. RMSDs for residues 1..102: Average backbone RMSD to mean : 1.94 +/- 0.38 A (1.38..2.92 A) Average heavy atom RMSD to mean : 2.39 +/- 0.37 A (1.83..3.38 A)