Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 99.20 227 162.2 1.20 68 51.3 0.64 31 422.4 23.32 2 103.20 243 172.6 1.24 60 50.5 0.58 33 414.1 19.81 3 103.59 231 166.9 1.26 74 54.1 0.69 32 372.4 19.75 4 103.97 228 165.5 1.30 73 51.4 0.73 37 437.2 20.61 5 104.92 232 171.7 1.31 65 52.6 0.65 39 457.2 20.93 6 105.02 246 174.3 1.41 67 50.7 0.66 32 372.8 19.72 7 105.30 233 169.4 1.31 75 55.9 0.51 35 429.4 24.24 8 105.91 234 172.4 1.22 78 55.1 0.66 38 441.2 20.67 9 106.36 230 169.1 1.66 75 53.0 0.64 32 397.7 23.95 10 107.22 244 171.6 1.18 70 56.1 0.69 25 400.5 25.37 11 108.18 243 173.2 1.26 84 55.1 0.66 33 424.0 27.48 12 108.31 253 177.4 1.72 64 51.0 0.63 31 392.3 20.53 13 108.38 229 167.9 1.44 72 53.7 0.67 32 407.9 25.06 14 108.61 241 171.3 1.19 86 57.2 0.73 32 415.9 25.71 15 108.85 231 170.5 1.70 83 54.7 0.57 28 397.1 25.37 16 108.90 249 176.2 1.15 71 54.8 0.59 34 410.2 25.26 17 108.97 237 175.0 1.15 80 55.1 0.62 32 428.6 24.81 18 109.12 232 173.5 1.75 60 49.0 0.73 33 426.5 23.22 19 109.15 237 171.3 1.32 77 55.2 0.62 31 397.1 20.66 20 109.23 239 175.8 1.26 60 54.0 0.65 33 431.1 21.40 Ave 106.62 237 171.4 1.35 72 53.5 0.65 33 413.8 22.89 +/- 2.63 7 3.7 0.19 8 2.2 0.06 3 21.4 2.39 Min 99.20 227 162.2 1.15 60 49.0 0.51 25 372.4 19.72 Max 109.23 253 177.4 1.75 86 57.2 0.73 39 457.2 27.48 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.30 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN PHE 50 - HN HIS 51 4.35 16 0.28 0.32 ++ ++ +++ +++++++ +* # peak 140 # SUP 5.35 Upper HN ALA 61 - HN ALA 63 3.47 20 0.65 0.74 ++++++*+++++++++++++ # peak 178 # SUP 4.98 Upper HD3 ARG+ 70 - HN GLN 71 4.70 13 0.34 0.57 + ++++ ++ +++ * ++ # peak 273 # SUP 7.03 HN GLN 71 - HD3 PRO 75 # SUP 2.94 Upper HD2 ARG+ 70 - HN GLN 71 4.71 16 0.39 0.79 + +++++ ++++*+++++ # peak 274 # SUP 7.24 HN GLN 71 - HA LEU 73 # SUP 3.20 Upper QE PHE 47 - HN GLU- 90 4.84 20 0.58 0.78 +++++++++++++++++++* # peak 402 # SUP 1.81 HH2 TRP 72 - HN GLU- 90 # SUP 0.44 Upper HA GLN 101 - HE22 GLN 101 5.21 17 0.39 0.67 + +++++++++*++++++ # peak 477 # SUP 6.95 Upper HN GLN 107 - HD3 PRO 109 4.51 8 0.29 0.48 ++++* + ++ # peak 529 # SUP 1.93 Upper HN VAL 119 - HA ASP- 120 4.92 20 0.37 0.40 +++++++++++++*++++++ # peak 626 # SUP 4.22 Upper HN GLY 39 - HD3 PRO 40 4.06 11 0.34 0.70 + + + + +++ ++ +* # peak 641 # SUP 4.34 Upper HN ARG+ 44 - HD2 ARG+ 44 5.50 8 0.17 0.43 ++ +* ++++ # peak 705 # SUP 8.50 Upper HA ILE 100 - HN VAL 104 4.07 6 0.17 0.53 + ++ * + + # peak 737 # SUP 5.26 Upper HN PHE 50 - QD1 LEU 68 4.94 7 0.26 0.52 + + + + ++ * # peak 778 # SUP 2.08 Upper HN TYR 52 - HB3 PRO 97 5.50 12 0.35 0.67 + + ++ *++ +++ + + # peak 794 # SUP 2.30 HN TYR 52 - QB GLU- 54 # SUP 0.58 Upper QG GLU- 54 - HN ALA 55 3.82 12 0.35 0.44 + + +*++++ + +++ # peak 809 # SUP 3.87 Upper HG2 GLN 59 - HE22 GLN 59 3.71 17 0.35 0.45 ++ ++ +++++ +++++*++ # peak 828 # SUP 5.98 Upper HN GLN 59 - HG2 GLN 59 3.60 17 0.42 0.64 ++ ++ +++++ +++++*++ # peak 835 # SUP 7.47 Upper HN GLN 59 - HB2 LEU 62 5.12 15 0.40 0.56 +++ +++++* + +++ ++ # peak 838 # SUP 0.02 HN GLN 59 - HG3 ARG+ 123 # SUP 0.02 HN GLN 59 - HG3 PRO 109 # SUP 0.02 HN GLN 59 - QB LEU 84 # SUP 0.02 Upper HN GLN 59 - HG LEU 62 5.15 9 0.51 1.24 ++ *+ + + + ++ # peak 839 # SUP 4.59 Upper HE21 GLN 59 - QD2 LEU 62 5.40 15 0.38 0.69 ++++++*++ ++ +++ + # peak 853 # SUP 1.89 Upper HN LEU 62 - HA ALA 63 4.43 20 0.48 0.57 +++++++++++++*++++++ # peak 876 # SUP 4.11 HD2 PRO 58 - HN LEU 62 # SUP 2.29 HN LEU 62 - HA GLN 64 # SUP 2.55 Upper HN LEU 62 - HG LEU 62 3.31 8 0.19 0.57 ++ + + + * ++ # peak 884 # SUP 8.07 Upper HN ALA 63 - HG2 GLU- 113 4.71 15 0.42 0.63 ++ ++ +++ +*+ ++ +++ # peak 896 # SUP 2.79 HG3 GLN 59 - HN ALA 63 # SUP 4.28 Upper HE21 GLN 64 - QD1 LEU 68 5.33 16 0.44 0.80 + +++++ +++ ++++*+ + # peak 920 # SUP 2.95 Upper HG3 GLU- 60 - HE22 GLN 64 4.03 9 0.29 0.58 * + ++ +++ ++ # peak 923 # SUP 3.43 HE22 GLN 64 - HG2 GLU- 67 # SUP 2.34 Upper QB ALA 63 - HN LEU 65 4.30 8 0.30 0.51 ++ + +* + + + # peak 934 # SUP 6.56 Upper HN GLU- 67 - QD2 LEU 68 4.77 10 0.28 0.70 +++ * ++ + + + + # peak 956 # SUP 7.26 HG LEU 65 - HN GLU- 67 # SUP 3.70 Upper HB3 TRP 72 - HN ARG+ 74 5.13 16 0.36 0.50 *+++++++ +++ +++ + + # peak 993 # SUP 4.61 HN ARG+ 74 - HD3 ARG+ 78 # SUP 0.73 Upper HN VAL 77 - HB3 ARG+ 78 4.22 17 0.42 0.71 ++++++++ ++++++++* # peak 1019 # SUP 0.02 HG3 ARG+ 70 - HN VAL 77 # SUP 0.02 HB3 LEU 73 - HN VAL 77 # SUP 0.02 Upper HG2 GLU- 76 - HN ARG+ 78 4.84 9 0.21 0.36 + ++* + ++ ++ # peak 1023 # SUP 5.79 Upper HG3 LYS+ 80 - HN GLU- 81 4.59 11 0.28 0.63 + + ++ *+++ + ++ # peak 1047 # SUP 9.70 Upper HG3 GLU- 81 - HN GLN 82 4.04 7 0.21 0.67 + +*+ ++ + # peak 1058 # SUP 5.96 HN GLN 82 - HB2 MET 83 # SUP 5.48 Upper HN GLN 82 - HB3 MET 83 4.52 12 0.40 0.93 + + ++ +*++ + +++ # peak 1061 # SUP 4.63 HG2 LYS+ 80 - HN GLN 82 # SUP 4.28 HB3 LEU 73 - HN GLN 82 # SUP 2.87 Upper HA LEU 73 - HN MET 83 5.50 20 0.61 0.79 ++++++++++++++++*+++ # peak 1066 # SUP 4.63 HD2 ARG+ 70 - HN MET 83 # SUP 1.22 QD ARG+ 74 - HN MET 83 # SUP 1.18 Upper HB3 LEU 73 - HN MET 83 5.17 18 0.71 0.90 +++++*++++++++++ ++ # peak 1075 # SUP 11.78 Upper HG3 GLU- 81 - HN GLU- 85 3.38 15 0.46 0.78 + ++++++++*++ +++ # peak 1083 # SUP 5.00 HB2 MET 83 - HN GLU- 85 # SUP 6.41 Upper HN GLU- 85 - HB VAL 88 3.31 20 0.38 0.53 ++++++*+++++++++++++ # peak 1084 # SUP 5.34 HN GLU- 85 - HB2 LEU 87 # SUP 5.91 Upper HG2 GLU- 81 - HN GLU- 85 3.32 6 0.17 0.67 ++ + + * + # peak 1085 # SUP 5.24 HN GLU- 85 - HG2 GLU- 85 # SUP 6.10 Upper HN LEU 86 - HB VAL 88 3.95 16 0.39 0.62 ++++++ +++ ++++*++ # peak 1092 # SUP 4.43 HN LEU 86 - HB2 LEU 87 # SUP 7.82 Upper HN ALA 95 - QD1 LEU 96 4.78 9 0.36 0.72 ++*+ ++ + ++ # peak 1113 # SUP 5.97 Upper QD1 LEU 87 - HN LEU 89 3.89 6 0.24 0.49 *+ + ++ + # peak 1132 # SUP 3.63 QD1 LEU 65 - HN LEU 89 # SUP 0.46 Upper HN GLU- 90 - QD2 LEU 93 4.09 20 0.60 0.93 +++*++++++++++++++++ # peak 1147 # SUP 3.29 QD1 LEU 65 - HN GLU- 90 # SUP 2.42 Upper HN GLU- 90 - QD1 LEU 93 4.55 15 0.39 0.60 +++++++* + + + ++++ # peak 1148 # SUP 2.21 Upper QD2 LEU 65 - HN GLN 91 4.94 15 0.49 0.85 +++ ++++ +++ +*+ ++ # peak 1153 # SUP 0.02 HG2 ARG+ 44 - HN GLN 91 # SUP 0.02 HB3 LEU 73 - HN GLN 91 # SUP 0.02 Upper QG1 VAL 88 - HN GLN 91 4.17 20 0.45 0.54 +++++++++*++++++++++ # peak 1159 # SUP 4.00 HN GLN 91 - QD1 LEU 93 # SUP 2.72 Upper HB2 LEU 89 - HN LEU 93 5.07 13 0.37 0.60 ++ + + + *++++ ++ + # peak 1175 # SUP 0.42 HN LEU 93 - HG2 PRO 97 # SUP 1.18 HN LEU 93 - HB VAL 119 # SUP 0.51 Upper HN GLY 110 - HG3 GLU- 114 4.80 7 0.30 0.57 ++ + *+ + + # peak 1253 # SUP 3.59 HB2 LEU 89 - HN GLY 110 # SUP 0.75 HG3 GLU- 85 - HN GLY 110 # SUP 0.70 Upper QD1 LEU 65 - HN GLU- 113 5.39 20 0.60 0.81 +++++*++++++++++++++ # peak 1273 # SUP 2.53 Upper QB ALA 115 - HN ALA 117 3.90 20 0.52 0.70 ++++++++++++++++++*+ # peak 1295 # SUP 4.75 HG LEU 62 - HN ALA 117 # SUP 1.14 Upper QG GLN 107 - HN VAL 119 4.50 6 0.26 0.49 ++ + * + + # peak 1308 # SUP 2.18 HG3 GLN 59 - HN VAL 119 # SUP 0.50 Upper HB2 LEU 118 - HN VAL 119 3.56 19 0.49 0.55 +++++*+++++ ++++++++ # peak 1310 # SUP 6.61 Upper HN GLY 121 - HB2 LEU 122 4.54 15 0.36 0.59 + ++++ +++ *+++ +++ # peak 1319 # SUP 4.80 Upper HB2 GLU- 41 - HG2 GLU- 41 2.42 10 0.26 0.60 + ++ + +++ + * + # peak 26 # SUP 3.26 Upper HA THR 56 - HB THR 56 2.40 13 0.38 0.46 + + +++ +* ++++++ # peak 110 # SUP 3.32 Upper HA THR 56 - QG2 THR 56 2.84 7 0.22 0.34 + + ++ + * + # peak 111 # SUP 3.64 Upper HB2 GLU- 60 - HG2 GLU- 60 2.56 6 0.13 0.46 + + + + + * # peak 138 # SUP 5.28 Upper HA GLN 64 - HG2 GLN 64 3.32 13 0.27 0.44 ++ ++ +++ +* ++ ++ # peak 159 # SUP 8.31 Upper HA LEU 65 - QD1 LEU 65 3.49 14 0.32 0.44 +++ +++++++ +++ * # peak 167 # SUP 6.48 Upper HA ARG+ 70 - HD2 ARG+ 70 3.47 16 0.44 0.56 ++++++ ++*+++ + +++ # peak 214 # SUP 6.04 HA ARG+ 70 - HA LEU 73 # SUP 3.30 Upper HA GLU- 85 - HG3 GLU- 85 3.05 13 0.33 0.41 ++ ++ + *+ ++++ ++ # peak 325 # SUP 3.85 HA GLU- 85 - HB2 LEU 89 # SUP 1.33 Upper HA GLU- 85 - HG2 GLU- 85 3.07 18 0.58 1.11 +++*+++ +++++ ++++++ # peak 326 # SUP 3.59 HG2 GLU- 81 - HA GLU- 85 # SUP 1.31 Upper HB2 LEU 86 - HG LEU 86 2.58 7 0.16 0.44 ++ + + *+ + # peak 342 # SUP 6.11 HB2 LEU 86 - HG LEU 87 # SUP 6.60 Upper HA LEU 87 - HG LEU 87 3.28 20 0.57 0.79 +++++++++++++*++++++ # peak 347 # SUP 6.74 HG LEU 86 - HA LEU 87 # SUP 5.90 Upper HA GLU- 114 - HG3 GLU- 114 3.01 20 0.46 0.52 *+++++++++++++++++++ # peak 502 # SUP 4.22 Upper HA LEU 118 - QD2 LEU 118 2.79 20 0.55 0.67 ++++++++++++++++++*+ # peak 530 # SUP 5.76 HA LEU 118 - QD1 LEU 118 # SUP 5.86 Upper HA LEU 122 - HG LEU 122 2.97 15 0.47 0.67 + ++++ +*+ ++++ +++ # peak 563 # SUP 6.58 Upper HA THR 56 - QG2 THR 56 2.65 19 0.38 0.48 +++++++++++ *+++++++ # peak 704 # SUP 3.64 HA GLU- 53 - QG2 THR 56 # SUP 5.90 Upper HA LYS+ 80 - HG3 LYS+ 80 3.50 8 0.26 0.69 ++ + ++ + * + # peak 730 # SUP 8.00 Upper HA LEU 84 - HG LEU 84 3.27 6 0.13 0.51 + *+ ++ + # peak 812 # SUP 3.94 Upper HA LEU 89 - QD1 LEU 89 3.39 18 0.33 0.47 +++++++++++++++ ++* # peak 859 # SUP 5.27 Upper HA LEU 118 - QD1 LEU 118 3.38 20 0.48 0.55 +++++++++*++++++++++ # peak 886 # SUP 5.86 HA ARG+ 103 - QD1 LEU 118 # SUP 1.49 Upper HA LEU 122 - QD1 LEU 122 3.23 20 0.50 0.60 +++++++++*++++++++++ # peak 933 # SUP 5.60 QD1 LEU 122 - HA ARG+ 123 # SUP 5.07 HA GLN 107 - QD1 LEU 122 # SUP 0.59 Upper HA GLU- 60 - HG3 GLU- 60 3.10 9 0.24 0.37 + + +++ ++ + * # peak 1324 # SUP 4.47 HA GLU- 67 - HG2 GLU- 67 # SUP 4.92 Upper HA GLN 64 - HG3 GLN 64 3.13 16 0.56 0.97 *++ ++ +++ ++++++ ++ # peak 1339 # SUP 6.63 Upper HA GLN 71 - HG2 GLN 71 3.34 13 0.28 0.42 ++++++ +*++ +++ # peak 1355 # SUP 5.32 Upper HA GLU- 85 - HG3 GLU- 85 3.41 6 0.23 0.38 ++ + * + + # peak 1389 # SUP 3.85 Upper QB ALA 117 - HB3 ASP- 120 4.03 12 0.31 0.57 + + ++++++++ +* # peak 1487 # SUP 2.96 Upper QB ALA 117 - HB2 ASP- 120 4.11 8 0.32 0.67 + ++ + + + +* # peak 1490 # SUP 4.00 Upper HA ASP- 37 - QG PRO 38 3.53 20 0.46 0.47 ++++++++++++++*+++++ # peak 1522 # SUP 4.38 Upper HD2 PRO 40 - HB3 TRP 72 3.95 6 0.12 0.45 + + + + + * # peak 1552 # SUP 0.75 QB TYR 52 - HD3 PRO 98 # SUP 0.47 HB2 ASP- 37 - HD2 PRO 40 # SUP 0.73 Upper HN GLY 39 - HD2 PRO 40 4.37 12 0.35 0.58 ++++ ++ ++ +++ * # peak 1561 # SUP 4.36 Upper HA ALA 43 - HB2 LEU 45 3.42 11 0.44 0.93 * +++ + ++ + +++ # peak 1583 # SUP 4.53 HA ALA 42 - HB2 LEU 45 # SUP 2.17 Upper QB ALA 61 - QD1 LEU 62 4.18 8 0.19 0.48 + + + + + + *+ # peak 1596 # SUP 5.65 Upper QB ALA 61 - HG LEU 65 3.94 8 0.20 0.71 + ++ ++ ++ * # peak 1599 # SUP 4.63 Upper HB2 GLU- 60 - QB ALA 61 3.34 16 0.44 0.74 +++ +++++*+ ++ ++ ++ # peak 1607 # SUP 4.63 QG GLU- 53 - QB ALA 61 # SUP 1.62 QB ALA 61 - HB3 GLN 64 # SUP 1.95 Upper QG2 ILE 100 - HG3 GLN 101 3.27 16 0.56 0.94 +*++++ + + +++ +++++ # peak 1612 # SUP 7.22 QG2 ILE 100 - HB2 GLN 101 # SUP 7.53 HB3 PRO 97 - QG2 ILE 100 # SUP 6.16 QB GLU- 99 - QG2 ILE 100 # SUP 6.51 Upper QG GLU- 99 - QG2 ILE 100 3.76 20 0.50 0.71 +++++++++++++*++++++ # peak 1613 # SUP 6.51 Upper QB ALA 43 - QB ARG+ 46 3.51 15 0.35 0.69 ++*+++++ ++++++ + # peak 1627 # SUP 3.35 Upper QB ALA 43 - HB2 TRP 72 3.85 6 0.24 0.54 + +++ * + # peak 1630 # SUP 2.30 QB ALA 43 - HB2 PHE 47 # SUP 3.37 Upper QD1 LEU 73 - QE MET 83 2.91 9 0.30 0.91 ++ +* ++ + + + # peak 1635 # SUP 10.95 HB3 LEU 73 - QE MET 83 # SUP 11.80 Upper HA MET 83 - QE MET 83 3.32 19 0.35 0.40 ++++++++++++++++*++ # peak 1640 # SUP 6.10 Upper HD2 ARG+ 78 - QE MET 83 3.65 10 0.34 0.54 + + + *+++ + ++ # peak 1642 # SUP 5.74 Upper HN GLU- 81 - QE MET 83 4.39 8 0.25 0.40 + + * + ++ ++ # peak 1649 # SUP 6.29 Upper HN GLU- 60 - QB ALA 61 3.77 20 0.61 0.69 ++++*+++++++++++++++ # peak 1671 # SUP 6.87 Upper HN ALA 116 - QB ALA 117 3.56 19 0.35 0.41 +++++++++++++ +*++++ # peak 1693 # SUP 2.48 HN GLN 59 - QB ALA 117 # SUP 2.15 Upper QB ALA 63 - HA GLU- 113 3.97 20 0.75 0.87 +++++++++++++++*++++ # peak 1696 # SUP 0.02 QB ALA 63 - HD2 PRO 97 # SUP 0.02 HA GLU- 113 - QB ALA 117 # SUP 0.02 QB ALA 63 - HA ARG+ 66 # SUP 0.02 HD3 PRO 58 - QB ALA 63 # SUP 0.02 HD3 PRO 58 - QB ALA 117 # SUP 0.02 QB ALA 63 - HD3 PRO 112 # SUP 0.02 QB ALA 63 - HA GLU- 81 # SUP 0.02 HA GLU- 54 - QB ALA 63 # SUP 0.02 HA VAL 104 - QB ALA 117 # SUP 0.02 Upper QB ALA 63 - HN LEU 65 3.73 20 0.51 0.69 *+++++++++++++++++++ # peak 1698 # SUP 6.56 QB ALA 63 - HN ARG+ 66 # SUP 3.11 Upper QG GLU- 53 - QB ALA 55 3.28 20 0.61 0.81 +++++++++++++++++*++ # peak 1710 # SUP 6.62 Upper HB2 PHE 50 - QB ALA 95 4.39 13 0.28 0.57 + + + + +*++ + ++++ # peak 1714 # SUP 5.47 Upper HA1 GLY 94 - QB ALA 95 4.07 20 0.57 0.72 +*++++++++++++++++++ # peak 1715 # SUP 4.55 QB ALA 95 - HD2 PRO 97 # SUP 3.07 Upper HN GLY 94 - QB ALA 95 3.80 20 0.43 0.54 ++++++++++*+++++++++ # peak 1725 # SUP 5.81 Upper QG2 VAL 77 - HB3 ARG+ 78 3.16 20 0.61 0.73 ++++++*+++++++++++++ # peak 1729 # SUP 0.02 HB3 LEU 73 - QG2 VAL 77 # SUP 0.02 HG3 ARG+ 70 - QG2 VAL 77 # SUP 0.02 Upper QB GLU- 76 - QG2 VAL 77 3.36 20 0.48 0.69 +++++++++++*++++++++ # peak 1731 # SUP 5.96 QG PRO 75 - QG2 VAL 77 # SUP 5.09 Upper HD2 PRO 75 - QG2 VAL 77 4.60 20 0.56 0.82 ++++++++++++++*+++++ # peak 1735 # SUP 5.64 QG2 VAL 77 - HB3 SER 79 # SUP 3.07 Upper HA GLU- 76 - QG2 VAL 77 4.02 20 0.46 0.51 +++++*++++++++++++++ # peak 1736 # SUP 7.13 Upper HN ARG+ 74 - QG2 VAL 77 4.41 20 0.65 0.84 ++++++++++++++*+++++ # peak 1739 # SUP 2.05 Upper HD2 PRO 58 - QG2 VAL 119 3.80 14 0.35 0.61 + ++++++ *+ +++ ++ # peak 1760 # SUP 3.75 Upper QG2 THR 56 - HE22 GLN 64 4.09 13 0.44 0.66 ++ +* +++ ++ ++ ++ # peak 1770 # SUP 0.02 QG2 THR 56 - HZ PHE 92 # SUP 0.02 Upper HA LEU 73 - QD2 LEU 73 3.13 19 0.52 0.63 ++++*+++++++++++++ + # peak 1783 # SUP 9.12 Upper QD2 LEU 73 - HA LEU 86 4.88 6 0.21 0.91 + + + + *+ # peak 1785 # SUP 5.05 Upper QD2 LEU 73 - HN ARG+ 74 4.79 9 0.37 0.64 + +++ + +++* # peak 1790 # SUP 6.89 Upper HN GLN 101 - QB ALA 102 3.75 20 0.71 0.82 +++++++++*++++++++++ # peak 1793 # SUP 4.38 Upper HA ALA 43 - HB3 LEU 45 3.93 20 0.53 0.78 +++++++++++*++++++++ # peak 1868 # SUP 3.54 Upper HA GLN 59 - HB3 LEU 62 3.75 20 0.60 0.78 ++++++++++++++++*+++ # peak 1873 # SUP 4.43 HB3 LEU 62 - HA PRO 112 # SUP 2.11 Upper HB3 LEU 73 - HG3 MET 83 4.71 17 0.45 0.71 +++++++ +++++++++* # peak 1898 # SUP 10.43 HB2 LEU 68 - HB3 LEU 73 # SUP 1.14 QB GLN 71 - HB3 LEU 73 # SUP 7.37 Upper HG LEU 73 - QE MET 83 3.81 15 0.41 0.61 ++++*+ + +++ + ++++ # peak 1912 # SUP 3.01 HG LEU 73 - QB LEU 84 # SUP 2.64 HG LEU 73 - HB2 LEU 86 # SUP 0.96 HG LEU 73 - HB3 ARG+ 74 # SUP 4.05 Upper QD1 LEU 73 - HA LEU 84 4.22 6 0.19 0.48 + + + * ++ # peak 1923 # SUP 7.76 QD1 LEU 73 - HA VAL 88 # SUP 3.65 Upper HA ALA 42 - QD1 LEU 45 3.11 7 0.19 0.37 + + + + * + + # peak 1948 # SUP 3.33 HA ALA 43 - QD1 LEU 45 # SUP 5.89 Upper HN ALA 42 - QD1 LEU 45 4.32 14 0.35 0.65 ++ +++++++ * ++++ # peak 1951 # SUP 1.40 HN ALA 43 - QD1 LEU 45 # SUP 2.60 HN GLU- 85 - QD1 LEU 89 # SUP 1.05 Upper QD1 LEU 45 - HN ARG+ 46 4.15 15 0.37 0.64 ++++* + + +++ +++ ++ # peak 1952 # SUP 7.90 Upper HA GLU- 99 - QD1 ILE 100 4.24 9 0.24 0.46 + ++ + + + *+ + # peak 2034 # SUP 6.07 HA GLU- 99 - QG2 ILE 100 # SUP 5.95 Upper HA TYR 52 - QE TYR 52 4.44 15 0.34 0.45 ++++ ++ +++ * + ++++ # peak 2068 # SUP 4.71 Upper QG GLU- 53 - HA GLU- 54 4.84 20 0.54 0.62 +++++++++++++++++++* # peak 2085 # SUP 6.59 QG GLU- 53 - HD2 PRO 97 # SUP 1.97 QG GLU- 53 - HD3 PRO 58 # SUP 2.51 Upper HB2 HIS 51 - QG GLU- 53 4.69 18 0.56 0.78 ++++++++ +++ +++*+++ # peak 2086 # SUP 3.08 Upper HB2 GLU- 53 - HB THR 56 3.78 14 0.38 0.60 + + +++ +++++++*+ # peak 2102 # SUP 6.26 HB THR 56 - HB3 GLU- 60 # SUP 5.21 Upper HB THR 56 - HG2 GLU- 60 3.93 20 0.62 1.37 ++++++++++++*+++++++ # peak 2104 # SUP 3.10 Upper HA GLU- 54 - QB ALA 55 4.32 20 0.60 0.61 ++++++++*+++++++++++ # peak 2113 # SUP 6.38 Upper HA GLU- 54 - HA ALA 55 4.43 8 0.31 0.37 + * ++ + + + + # peak 2117 # SUP 5.27 Upper QD TYR 52 - HD3 PRO 58 4.43 18 0.38 0.62 ++ +++++++++*++++ ++ # peak 2161 # SUP 2.96 Upper QD TYR 52 - QG GLU- 54 4.09 12 0.32 0.49 + + *++ +++ + ++ + # peak 2191 # SUP 3.14 Upper HG3 GLN 59 - HN GLU- 60 3.86 17 0.90 1.10 ++ ++ +++++ *+++++++ # peak 2220 # SUP 5.37 Upper HN GLN 59 - HG2 GLN 59 3.55 17 0.40 0.63 ++ ++ +++++ +++++*++ # peak 2223 # SUP 7.47 HG2 GLN 59 - HN ALA 116 # SUP 1.68 Upper QG GLU- 99 - HG12 ILE 100 3.43 12 0.32 0.74 + ++ + *++ +++ + + # peak 2230 # SUP 6.73 Upper HB3 GLU- 60 - QB ALA 63 3.41 20 0.64 0.92 ++++++++++++*+++++++ # peak 2234 # SUP 4.00 Upper HN GLU- 60 - HG3 GLU- 60 3.79 14 0.53 0.80 + + +++ ++++*++++ # peak 2239 # SUP 6.13 Upper HG2 GLU- 60 - HN LEU 62 4.82 6 0.15 1.19 + + *+ + + # peak 2244 # SUP 5.57 HG2 GLU- 60 - HN GLN 64 # SUP 2.74 Upper HN GLU- 60 - HG2 GLU- 60 3.71 18 0.48 0.74 ++++ ++++++++ *+++++ # peak 2245 # SUP 6.59 Upper HB3 GLU- 60 - HN ALA 61 3.34 13 0.41 0.71 + + +++ ++ +++*++ # peak 2252 # SUP 5.56 Upper HN GLU- 60 - HA ALA 61 4.24 20 0.62 0.67 +++++*++++++++++++++ # peak 2256 # SUP 4.80 HN GLN 105 - HA GLN 107 # SUP 1.72 HN GLN 105 - HA ARG+ 108 # SUP 1.62 Upper HN GLN 59 - HB2 LEU 62 4.87 17 0.35 0.46 *+++++++++ ++++ + ++ # peak 2295 # SUP 4.37 HB2 LEU 62 - HN ALA 116 # SUP 1.50 HB2 LEU 62 - HN LEU 89 # SUP 0.75 Upper HG LEU 62 - HN ALA 63 4.58 7 0.18 0.50 * + + + + ++ # peak 2299 # SUP 7.15 HG LEU 62 - HN ALA 117 # SUP 1.14 Upper QD1 LEU 62 - HN LEU 65 5.04 10 0.28 0.47 + + * + ++ + +++ # peak 2306 # SUP 3.58 QD1 LEU 62 - HN ARG+ 66 # SUP 3.40 Upper QD2 LEU 62 - HN ALA 63 4.08 6 0.19 0.36 + + +*+ + # peak 2311 # SUP 7.15 QD2 LEU 62 - HN ALA 117 # SUP 3.85 QD2 LEU 62 - HN GLU- 90 # SUP 1.99 Upper HB THR 56 - HB2 GLU- 60 3.57 16 0.35 0.60 ++++ +++++++ * ++++ # peak 2332 # SUP 4.92 HA ALA 61 - HB3 GLN 64 # SUP 4.20 HB2 GLU- 60 - HA ALA 61 # SUP 4.43 Upper HB3 GLN 64 - HN LEU 65 3.36 20 0.45 0.58 ++++++++++++*+++++++ # peak 2348 # SUP 8.08 HN LEU 65 - QB GLU- 67 # SUP 2.43 Upper HA ALA 61 - HG3 GLN 64 3.59 11 0.49 1.31 +++++* ++ ++ + # peak 2349 # SUP 4.00 Upper HN GLN 64 - HB2 LEU 65 4.98 8 0.21 0.52 ++ + ++ + + * # peak 2389 # SUP 8.04 HN LEU 62 - HB2 LEU 65 # SUP 5.25 HB2 LEU 65 - HN LEU 93 # SUP 1.19 Upper HN GLN 64 - HG LEU 65 5.05 8 0.20 0.57 * ++ ++ ++ + # peak 2392 # SUP 8.13 HN LEU 62 - HG LEU 65 # SUP 6.29 Upper QG ARG+ 66 - QG1 VAL 88 4.29 11 0.31 0.52 ++ ++ ++ +++ *+ # peak 2412 # SUP 4.53 Upper HE22 GLN 64 - HD3 ARG+ 66 5.12 20 0.64 0.82 ++++++++++++*+++++++ # peak 2433 # SUP 1.36 Upper HE22 GLN 64 - HD2 ARG+ 66 5.28 19 0.62 0.85 +++++*++++++++++ +++ # peak 2435 # SUP 1.52 Upper HG2 GLU- 67 - HG2 GLN 71 3.96 19 0.53 0.85 +++++++++++++++++ +* # peak 2455 # SUP 4.28 HG2 GLN 64 - HG2 GLU- 67 # SUP 3.32 Upper QG ARG+ 66 - HG2 GLU- 67 4.32 11 0.26 0.36 ++ ++ ++* +++ + # peak 2456 # SUP 5.94 QB ALA 63 - HG2 GLU- 67 # SUP 1.46 Upper QG ARG+ 66 - HG3 GLU- 67 4.67 20 0.49 0.78 +++++++++++++++++++* # peak 2459 # SUP 5.61 QB ALA 63 - HG3 GLU- 67 # SUP 0.72 Upper HN GLU- 67 - HG3 GLU- 67 3.83 8 0.29 0.42 + ++ + ++* + # peak 2468 # SUP 8.50 Upper HG2 GLU- 67 - HE22 GLN 71 4.16 15 0.35 0.53 +++++++ +++ *++ ++ # peak 2471 # SUP 4.60 Upper HN LEU 65 - HG2 GLU- 67 4.90 8 0.29 0.47 + + + + +++ * # peak 2478 # SUP 1.42 Upper HA PHE 47 - QD2 LEU 68 3.99 9 0.18 0.50 + + * ++ + ++ + # peak 2487 # SUP 6.27 Upper QB ARG+ 46 - QD2 LEU 68 2.74 9 0.22 0.66 + + ++ + *+ ++ # peak 2505 # SUP 3.54 Upper HN GLU- 67 - HG LEU 68 4.96 9 0.25 0.64 + * + ++ + ++ + # peak 2527 # SUP 5.71 QE PHE 47 - HG LEU 68 # SUP 2.99 Upper QD PHE 47 - QD2 LEU 68 4.24 8 0.21 0.56 + + ++ * ++ + # peak 2530 # SUP 9.96 Upper QE PHE 47 - QD2 LEU 68 4.16 20 0.61 0.87 ++++++++++++++*+++++ # peak 2531 # SUP 8.00 HN GLU- 67 - QD2 LEU 68 # SUP 7.26 QD2 LEU 68 - HZ2 TRP 72 # SUP 2.52 QD2 LEU 68 - HN TRP 72 # SUP 2.40 Upper HN LEU 68 - QD2 LEU 68 3.60 10 0.22 0.51 +++ + ++ ++ + * # peak 2534 # SUP 9.75 Upper HA CYS 69 - HB2 TRP 72 4.14 20 0.61 0.82 +++++++++++++++++++* # peak 2536 # SUP 4.43 HB2 PHE 47 - HA CYS 69 # SUP 1.11 Upper QD PHE 47 - HB3 CYS 69 4.73 13 0.45 0.82 +* ++ ++ ++ ++ + ++ # peak 2542 # SUP 4.42 Upper QD PHE 47 - HB2 CYS 69 4.62 12 0.42 0.83 ++ + + +++ *+ + ++ # peak 2547 # SUP 4.43 Upper HA CYS 69 - HB3 TRP 72 4.39 16 0.42 0.88 ++ +++ +*++++ ++ +++ # peak 2553 # SUP 4.68 Upper HB2 GLU- 53 - QG2 THR 56 3.89 16 0.36 0.60 +++++ + ++++++++*+ # peak 2582 # SUP 7.83 QB ARG+ 70 - HB3 LEU 73 # SUP 6.08 Upper HD3 ARG+ 70 - HD2 PRO 75 4.59 8 0.31 0.46 + +*++ ++ + # peak 2590 # SUP 3.25 HD3 ARG+ 70 - HA GLN 71 # SUP 4.57 Upper HD2 ARG+ 70 - HD2 PRO 75 4.28 20 0.75 0.88 ++++++++++*+++++++++ # peak 2592 # SUP 2.24 HD2 ARG+ 70 - HA GLN 71 # SUP 4.34 Upper HG3 GLN 71 - QG ARG+ 74 3.90 20 1.12 1.32 ++++++++++++++++++*+ # peak 2616 # SUP 0.99 HG3 GLN 71 - HB3 LEU 73 # SUP 5.83 HB3 LEU 73 - QG GLN 82 # SUP 1.56 Upper QB ALA 43 - HB3 TRP 72 3.88 19 0.67 0.94 ++++ +++++++*+++++++ # peak 2633 # SUP 3.95 HB3 TRP 72 - HB3 LEU 73 # SUP 11.31 Upper HB3 TRP 72 - HG LEU 73 4.92 16 0.44 0.92 ++++ +++++++++ +*+ # peak 2634 # SUP 7.84 HB3 TRP 72 - HB3 LEU 73 # SUP 11.31 Upper HA CYS 69 - HB2 TRP 72 4.65 20 0.61 0.85 +++++++++++++++++++* # peak 2638 # SUP 4.43 Upper HN TRP 72 - HA ARG+ 74 4.44 19 0.64 0.83 +++++++++++++*++ +++ # peak 2671 # SUP 2.24 HZ2 TRP 72 - HA ARG+ 74 # SUP 1.72 Upper HB3 ARG+ 74 - HD3 PRO 75 3.48 19 0.52 0.74 ++++++++++++++++ ++* # peak 2677 # SUP 7.55 HD3 PRO 75 - HG LEU 84 # SUP 0.90 Upper HD2 PRO 75 - QD1 LEU 84 3.88 13 0.34 0.68 +++++++ * + + + + + # peak 2683 # SUP 3.38 HB3 LEU 73 - HD2 PRO 75 # SUP 2.74 Upper HN LEU 73 - HD3 PRO 75 4.71 18 0.47 0.92 ++++++ ++++++ ++*+++ # peak 2703 # SUP 3.34 Upper QB GLU- 99 - QD1 ILE 100 3.02 9 0.20 0.46 + ++ ++ +*+ + # peak 2725 # SUP 6.20 QD1 ILE 100 - HB2 GLN 101 # SUP 6.16 HB3 PRO 58 - QD1 ILE 100 # SUP 1.41 QD1 ILE 100 - HG3 GLN 101 # SUP 6.65 QD1 ILE 100 - HB2 GLU- 125 # SUP 0.14 Upper HB2 PRO 97 - QD1 ILE 100 4.19 8 0.19 0.55 + ++ + + + + * # peak 2727 # SUP 6.16 Upper HD2 PRO 97 - QD1 ILE 100 3.40 9 0.35 1.14 + ++ + + + + * + # peak 2731 # SUP 6.58 HD3 PRO 98 - QD1 ILE 100 # SUP 4.05 HD3 PRO 58 - QD1 ILE 100 # SUP 0.53 Upper HA GLU- 76 - HG3 GLU- 76 3.17 7 0.30 0.86 + + ++ * + + # peak 2743 # SUP 4.90 Upper HA GLU- 76 - HG2 GLU- 76 3.26 11 0.31 0.40 * + +++ ++ + ++ + # peak 2744 # SUP 4.95 Upper QD PHE 47 - QG1 VAL 88 4.43 19 0.50 0.81 ++++++++* ++++++++++ # peak 2761 # SUP 2.95 Upper QG1 VAL 77 - HN ARG+ 78 3.68 16 0.41 0.54 ++++++++ ++ ++ ++ +* # peak 2764 # SUP 9.19 HN LEU 84 - QG1 VAL 88 # SUP 1.51 Upper HB2 ARG+ 78 - HG2 ARG+ 78 2.64 19 0.39 0.42 ++++++ ++++++*++++++ # peak 2816 # SUP 8.04 Upper HD2 ARG+ 78 - HN GLN 82 5.13 19 0.60 0.92 *++++++++++++++++++ # peak 2836 # SUP 4.08 HD2 ARG+ 78 - HN GLU- 85 # SUP 0.58 Upper HB2 LYS+ 80 - HE2 LYS+ 80 3.94 8 0.20 0.60 ++ + *+ + + + # peak 2868 # SUP 8.42 Upper QB PRO 75 - QD LYS+ 80 3.67 14 0.36 0.61 ++++++++ *+++ + + # peak 2879 # SUP 1.50 Upper HN GLU- 81 - HG2 GLU- 81 3.87 10 0.24 0.51 + *+++++ ++ + # peak 2912 # SUP 7.81 Upper QD1 LEU 73 - QB LEU 84 4.09 18 0.55 0.85 +++++++++*++++++++ # peak 2939 # SUP 8.40 HB3 LEU 73 - QB LEU 84 # SUP 8.84 Upper QD1 LEU 73 - HG LEU 84 3.63 13 0.45 1.10 ++ +++ +++ +++ + * # peak 2993 # SUP 5.71 HB3 LEU 73 - HG LEU 84 # SUP 4.23 Upper HB2 MET 83 - QB LEU 84 3.82 13 0.30 0.53 + +++++ *+ +++ ++ # peak 3000 # SUP 7.32 HG3 GLU- 81 - QB LEU 84 # SUP 1.50 Upper QB LEU 84 - HN LEU 87 4.05 20 0.66 0.79 +++++*++++++++++++++ # peak 3011 # SUP 5.88 Upper HN LEU 84 - HG LEU 84 3.32 10 0.31 0.57 + +++ + ++++ * # peak 3022 # SUP 5.71 Upper QD1 LEU 84 - HN LEU 86 4.26 14 0.39 0.70 ++ ++ + +++++ +++* # peak 3023 # SUP 4.19 HD1 TRP 72 - QD1 LEU 84 # SUP 2.04 Upper HB2 SER 79 - HG2 GLU- 85 4.50 9 0.33 0.97 + +++* + + + + # peak 3034 # SUP 0.31 HB2 SER 79 - HG2 GLU- 81 # SUP 1.60 HA SER 79 - HG2 GLU- 81 # SUP 1.72 Upper HG3 GLU- 85 - QD1 LEU 86 3.77 12 0.33 0.74 ++++ *++ +++ ++ # peak 3057 # SUP 3.97 Upper HD3 ARG+ 78 - QD1 LEU 86 3.73 20 0.84 1.02 +++++++++++++*++++++ # peak 3059 # SUP 0.75 Upper HD2 ARG+ 78 - QD1 LEU 86 3.72 17 0.39 0.51 ++ + ++++++++++*+++ # peak 3060 # SUP 1.31 Upper QD2 LEU 73 - HG LEU 86 4.12 8 0.23 0.79 ++ +++ + + * # peak 3066 # SUP 4.66 Upper HH2 TRP 72 - HB3 LEU 86 4.47 7 0.21 0.72 ++ + +* + + # peak 3072 # SUP 4.54 HZ2 TRP 72 - HB3 LEU 86 # SUP 4.52 Upper HH2 TRP 72 - HB2 LEU 86 4.67 8 0.21 0.81 + +++ + *+ + # peak 3074 # SUP 4.01 HZ2 TRP 72 - HB2 LEU 86 # SUP 4.58 Upper HN LEU 86 - HG LEU 86 3.28 7 0.22 0.85 + +++ + + * # peak 3075 # SUP 7.45 Upper QD2 LEU 122 - HN ARG+ 124 3.25 6 0.18 0.79 + ++ * + + # peak 3079 # SUP 3.08 Upper HA LEU 86 - HN GLU- 90 4.08 14 0.34 0.53 +++++ ++ ++++* ++ # peak 3087 # SUP 2.54 Upper HA LEU 86 - HN LEU 89 4.11 15 0.36 0.49 *+++ +++++ ++ +++ + # peak 3088 # SUP 3.16 Upper HZ3 TRP 72 - QD2 LEU 87 3.50 6 0.20 0.53 + + + * + + # peak 3089 # SUP 4.61 HE3 TRP 72 - QD2 LEU 87 # SUP 4.74 Upper QD1 LEU 73 - QD2 LEU 87 2.92 13 0.39 0.80 ++++*+ + ++++ ++ # peak 3110 # SUP 9.88 HB3 LEU 73 - QD2 LEU 87 # SUP 6.66 Upper HA LEU 84 - HG LEU 87 4.23 14 0.69 1.41 +++++* ++++++ ++ # peak 3128 # SUP 3.75 Upper HA LEU 84 - HB2 LEU 87 4.11 6 0.17 0.50 + ++++ * # peak 3131 # SUP 4.91 Upper QB LEU 84 - HA VAL 88 4.13 19 0.55 0.67 ++++++++++++++++*++ # peak 3138 # SUP 2.57 HA VAL 88 - HG LEU 89 # SUP 4.93 HB2 LEU 62 - HA VAL 88 # SUP 0.86 Upper QG ARG+ 66 - QG2 VAL 88 3.29 20 0.60 0.92 ++++++++++++*+++++++ # peak 3144 # SUP 5.25 Upper QB ARG+ 66 - QG1 VAL 88 2.98 9 0.27 0.68 ++ + ++ ++ + * # peak 3147 # SUP 5.52 Upper QD2 LEU 62 - QG2 VAL 88 3.52 11 0.31 0.46 + +++*+ + ++ + + # peak 3148 # SUP 3.05 QD1 LEU 73 - QG2 VAL 88 # SUP 2.55 HB3 LEU 73 - QG2 VAL 88 # SUP 2.30 Upper QG2 VAL 88 - HG2 PRO 112 3.31 19 0.41 0.49 +++++++*++++++++ +++ # peak 3149 # SUP 3.96 Upper HA CYS 69 - QG2 VAL 88 3.76 7 0.28 0.72 ++ + ++ + * # peak 3150 # SUP 1.39 HD2 ARG+ 66 - QG2 VAL 88 # SUP 3.43 QG2 VAL 88 - HB2 PHE 92 # SUP 1.34 Upper QD PHE 47 - QG2 VAL 88 3.89 11 0.35 0.53 ++ + + * + + +++ + # peak 3165 # SUP 2.96 Upper QD1 LEU 65 - HA GLN 91 4.27 10 0.32 0.62 ++ + ++ + + ++ * # peak 3219 # SUP 5.18 Upper QD PHE 50 - HA PHE 92 4.08 7 0.27 0.40 + + ++ +*+ # peak 3240 # SUP 0.83 Upper QD1 LEU 93 - HG2 GLN 101 3.55 18 0.40 0.56 ++++++++++++ +++ ++* # peak 3273 # SUP 1.48 QD1 LEU 93 - QG GLN 105 # SUP 2.98 Upper HN LEU 93 - HG LEU 93 3.48 14 0.43 0.68 +* + + ++++++++++ # peak 3285 # SUP 9.20 Upper HG LEU 93 - HN GLY 94 4.39 6 0.20 0.33 * ++ ++ + # peak 3286 # SUP 7.59 QG PRO 75 - HN VAL 77 # SUP 3.25 Upper QD2 LEU 93 - HN GLN 105 4.49 15 0.37 0.60 ++ + + +++++++*++ + # peak 3295 # SUP 3.13 Upper HA2 GLY 94 - HE22 GLN 101 4.21 19 0.42 0.57 ++++++++++++++++*++ # peak 3302 # SUP 3.45 Upper HN LEU 93 - HA2 GLY 94 4.62 15 0.34 0.43 + + *++++++++++ ++ # peak 3305 # SUP 6.41 Upper HN LEU 93 - HA1 GLY 94 4.58 20 0.73 0.79 ++++++*+++++++++++++ # peak 3309 # SUP 5.97 Upper QB ALA 95 - QD2 LEU 96 4.02 9 0.28 0.47 ++ + ++* + + + # peak 3311 # SUP 5.65 Upper HA1 GLY 94 - HB2 LEU 96 4.39 7 0.33 0.71 ++*+ + + + # peak 3340 # SUP 0.89 HA2 GLY 94 - HB2 LEU 96 # SUP 1.39 HB2 LEU 96 - HA VAL 104 # SUP 0.75 Upper QD2 LEU 96 - HN VAL 119 4.91 18 0.48 0.70 +*++++++++ ++ ++++++ # peak 3351 # SUP 3.87 HN GLN 91 - QD2 LEU 96 # SUP 1.32 Upper HN LEU 93 - HA LEU 96 5.33 20 0.69 0.83 +++++++++++++*++++++ # peak 3369 # SUP 2.05 HA LEU 96 - HN ALA 102 # SUP 3.56 Upper HD2 PRO 97 - HG12 ILE 100 4.06 10 0.27 0.62 + ++ + + +*+ + + # peak 3375 # SUP 7.27 Upper HB2 PRO 97 - HG13 ILE 100 4.42 11 0.65 1.24 + ++ + ++* + + + + # peak 3395 # SUP 5.65 Upper HB2 PRO 97 - QD1 ILE 100 3.89 8 0.18 0.51 + ++ + + + + * # peak 3396 # SUP 6.16 HB2 PRO 97 - QG2 ILE 100 # SUP 8.64 Upper HA PRO 98 - HN GLN 101 3.76 16 0.36 0.50 + +++ ++++ ++*+++++ # peak 3438 # SUP 7.33 Upper HA ILE 100 - HB2 ARG+ 103 3.71 6 0.14 0.46 + ++ + + * # peak 3455 # SUP 3.76 HA ILE 100 - HB3 GLN 101 # SUP 7.25 HA ILE 100 - HB VAL 104 # SUP 2.70 HA ILE 100 - QB ARG+ 123 # SUP 0.75 Upper QD1 LEU 96 - HG13 ILE 100 4.84 15 0.42 0.63 + +++++++++ +++ *+ # peak 3470 # SUP 8.79 Upper QB GLU- 99 - HG13 ILE 100 3.63 19 0.71 0.90 ++++++++++*++ ++++++ # peak 3474 # SUP 6.18 HB3 PRO 97 - HG13 ILE 100 # SUP 3.71 HG13 ILE 100 - HB2 GLN 101 # SUP 6.51 HG13 ILE 100 - HG3 GLN 101 # SUP 6.97 HB3 PRO 58 - HG13 ILE 100 # SUP 0.38 Upper QB GLU- 99 - HG12 ILE 100 3.39 12 0.41 0.92 + ++ + +++ +++ + * # peak 3476 # SUP 6.21 HG12 ILE 100 - HG3 GLN 101 # SUP 6.72 HB3 PRO 97 - HG12 ILE 100 # SUP 4.95 HG12 ILE 100 - HB2 GLN 101 # SUP 7.02 HB3 PRO 58 - HG12 ILE 100 # SUP 0.37 Upper QD TYR 52 - QD1 ILE 100 3.98 8 0.19 0.55 ++ + + + + + * # peak 3486 # SUP 1.27 Upper QD1 ILE 100 - HN GLN 101 4.17 7 0.16 0.45 + *+ + + + + # peak 3489 # SUP 10.49 Upper HG13 ILE 100 - HN GLN 101 4.50 13 0.30 0.40 + ++ ++++*++ + + + # peak 3491 # SUP 9.53 Upper HN ILE 100 - HG12 ILE 100 3.50 12 0.38 0.73 + ++ + +++ +++ * + # peak 3492 # SUP 9.48 Upper HG12 ILE 100 - HN GLN 101 4.12 12 0.53 0.94 + ++ + ++* +++ + + # peak 3493 # SUP 9.49 Upper HN ILE 100 - HB2 GLN 101 3.80 17 0.49 0.62 +++++ ++++ ++++*+++ # peak 3532 # SUP 7.99 HB2 GLN 101 - HN ARG+ 103 # SUP 5.54 Upper QD ARG+ 103 - HN VAL 104 4.14 8 0.29 0.51 + + + ++ + +* # peak 3561 # SUP 6.52 QD ARG+ 103 - HN GLY 121 # SUP 1.16 Upper HN ARG+ 103 - HA VAL 104 4.81 15 0.32 0.38 ++ + +++ +++++ +*++ # peak 3572 # SUP 6.38 Upper HN VAL 104 - QB GLN 105 3.96 19 0.44 0.50 +++++++++++ ++*+++++ # peak 3604 # SUP 3.96 Upper QG GLN 105 - QA GLY 106 4.63 14 0.32 0.43 + ++ + ++*++++ +++ # peak 3606 # SUP 2.86 HG2 GLN 101 - QA GLY 106 # SUP 0.40 Upper QA GLY 121 - HB3 LEU 122 4.97 20 0.57 0.62 ++++++++++++++++*+++ # peak 3608 # SUP 4.85 QA GLY 106 - HB3 LEU 122 # SUP 0.27 Upper QB GLN 107 - HN LEU 118 4.37 19 0.47 0.59 ++++++*++++ ++++++++ # peak 3622 # SUP 1.50 Upper HG3 GLN 64 - HE21 GLN 64 3.55 7 0.17 0.54 + + + * + ++ # peak 3627 # SUP 5.42 Upper QQG VAL 104 - HB3 ARG+ 108 3.55 20 0.58 0.86 +++++++++++++++++++* # peak 3645 # SUP 0.02 HB3 ARG+ 108 - QD1 LEU 122 # SUP 0.02 Upper HG2 ARG+ 70 - HB3 LEU 73 3.42 20 0.55 0.72 ++++++++*+++++++++++ # peak 3646 # SUP 6.07 QQG VAL 104 - HB2 ARG+ 108 # SUP 3.59 Upper HB3 PRO 109 - QB ALA 115 3.74 20 0.53 0.70 +++++++++++++++++*++ # peak 3686 # SUP 6.33 Upper HA PRO 109 - HA2 GLY 110 3.90 20 0.50 0.53 *+++++++++++++++++++ # peak 3711 # SUP 5.99 Upper HB3 SER 111 - HB3 PRO 112 4.49 6 0.12 0.43 + *+ + ++ # peak 3739 # SUP 5.88 HB3 PRO 109 - HB3 SER 111 # SUP 2.51 HB3 SER 111 - HB3 GLU- 113 # SUP 1.78 Upper QD1 LEU 62 - HG3 PRO 112 4.26 8 0.19 0.48 ++ +* + + + + # peak 3748 # SUP 7.66 Upper QD1 LEU 62 - HG2 PRO 112 4.75 9 0.34 0.86 ++ +* + + + ++ # peak 3750 # SUP 6.65 Upper QD1 LEU 65 - HG3 PRO 112 3.12 13 0.38 0.70 +++++ + + ++ *++ + # peak 3776 # SUP 4.33 QD2 LEU 89 - HG3 PRO 112 # SUP 4.31 QD1 LEU 87 - HG3 PRO 112 # SUP 0.98 Upper HB3 LEU 65 - HG3 PRO 112 3.86 11 0.40 0.80 + + + + +++ * +++ # peak 3779 # SUP 1.87 HG LEU 62 - HG3 PRO 112 # SUP 4.65 Upper QD1 LEU 62 - HB3 PRO 112 3.91 9 0.22 0.62 ++ +* + + + ++ # peak 3791 # SUP 7.45 Upper HB2 PRO 112 - HN GLU- 114 4.94 7 0.26 0.45 + * +++ + + # peak 3807 # SUP 4.47 Upper HN SER 111 - QB GLU- 114 3.32 20 0.66 0.70 +++++++++*++++++++++ # peak 3857 # SUP 6.42 Upper HA GLU- 114 - HN ALA 116 3.37 20 0.53 0.58 ++++++*+++++++++++++ # peak 3874 # SUP 5.65 Upper HG2 GLU- 114 - QD2 LEU 118 3.58 20 0.56 0.82 ++++++++++++++++*+++ # peak 3879 # SUP 4.84 HG2 GLU- 114 - QD1 LEU 118 # SUP 2.41 Upper HB2 LEU 118 - HN GLY 121 4.42 19 0.51 0.74 +++++++++++ ++++*+++ # peak 3907 # SUP 2.56 HN ALA 115 - HB2 LEU 118 # SUP 1.95 HN VAL 104 - HB2 LEU 118 # SUP 1.16 Upper QD2 LEU 96 - HA VAL 119 5.05 8 0.32 0.83 ++*+ + + ++ # peak 3948 # SUP 3.70 Upper QG1 VAL 119 - HB2 LEU 122 3.20 15 0.66 1.19 + + +++ +++ +*+++ ++ # peak 3952 # SUP 3.84 HG LEU 96 - QG1 VAL 119 # SUP 2.81 Upper QG1 VAL 119 - HB3 LEU 122 3.64 8 0.34 1.02 + ++ + + + + * # peak 3953 # SUP 3.25 HG12 ILE 100 - QG1 VAL 119 # SUP 0.75 Upper HN VAL 119 - HB VAL 119 3.18 12 0.24 0.34 + + +++++ + + +* + # peak 3967 # SUP 5.92 Upper HB VAL 119 - HN ASP- 120 3.52 7 0.26 0.60 * ++ ++ ++ # peak 3968 # SUP 6.08 Upper QG1 VAL 119 - HN ASP- 120 3.67 8 0.24 0.59 + ++ + + +*+ # peak 3970 # SUP 6.06 Upper HA LEU 122 - HN ARG+ 123 3.31 20 0.33 0.33 +++++++++++++++++++* # peak 3985 # SUP 7.17 Upper HB3 LEU 118 - HG LEU 122 3.91 6 0.23 0.55 +*+++ + # peak 4017 # SUP 2.13 Upper QD1 ILE 100 - QB ARG+ 123 3.12 9 0.27 0.55 +++* ++ + ++ # peak 4039 # SUP 3.45 QD2 LEU 122 - QB ARG+ 123 # SUP 4.86 QD1 LEU 122 - QB ARG+ 123 # SUP 3.84 Upper QD2 LEU 96 - HB3 GLN 101 5.08 13 0.46 0.97 ++++ ++ + +++* ++ # peak 4064 # SUP 8.75 Upper HA ALA 102 - QG GLN 105 3.52 9 0.28 0.42 + + + ++ * ++ + # peak 4095 # SUP 5.88 HA PRO 98 - HG2 GLN 101 # SUP 4.41 HG2 GLN 101 - HA ALA 102 # SUP 4.48 Upper HN ILE 100 - HG3 GLN 101 4.71 15 0.41 0.67 ++*++ ++++ + +++++ # peak 4102 # SUP 8.17 HG3 GLN 101 - HN ARG+ 103 # SUP 5.18 Upper HN GLN 101 - HG3 GLN 101 3.80 16 0.55 0.71 ++*++ ++++ + ++++++ # peak 4105 # SUP 11.63 Upper HN GLN 101 - HG2 GLN 101 3.56 16 0.51 0.68 +++++ ++++ + +++++* # peak 4109 # SUP 10.44 Upper QD TYR 52 - HB THR 56 4.34 14 0.40 0.79 +++++* + + +++ + + + # peak 44 # SUP 6.53 QD TYR 52 - HA THR 56 # SUP 4.84 QD TYR 52 - HA ALA 55 # SUP 4.63 Upper QE TYR 52 - HA THR 56 4.42 13 0.37 0.63 ++++*+ + + + + + + + # peak 47 # SUP 4.85 QE TYR 52 - HA ALA 55 # SUP 4.46 QE TYR 52 - HB THR 56 # SUP 6.57 Upper HA TRP 72 - HD1 TRP 72 3.68 20 0.63 0.92 ++++++++++++++++*+++ # peak 50 # SUP 5.09 Upper QE TYR 52 - HN ILE 100 4.90 17 0.42 0.54 +++++* +++++ +++ +++ # peak 56 # SUP 2.18 Upper HZ PHE 47 - HN CYS 69 5.50 6 0.26 0.52 + + ++ + * # peak 86 # SUP 2.89 Upper HH2 TRP 72 - HA LEU 87 4.67 20 0.54 1.17 +++++++++++++++++++* # peak 120 # SUP 4.44 Upper HA CYS 69 - HE3 TRP 72 4.67 20 0.83 1.26 +++++++++++++++++++* # peak 123 # SUP 5.28 Upper HB VAL 88 - QD PHE 92 5.35 19 0.50 0.59 ++++*+++++++++++ +++ # peak 142 # SUP 0.02 HB2 LEU 87 - QD PHE 92 # SUP 0.02 QD PHE 92 - QG GLU- 99 # SUP 0.02 QD PHE 92 - QB GLN 107 # SUP 0.02 HG3 GLU- 60 - QD PHE 92 # SUP 0.02 Upper QE PHE 92 - QB ALA 95 5.00 6 0.23 0.46 ++* + + + # peak 160 # SUP 4.71 Upper HZ2 TRP 72 - HB3 LEU 86 4.64 7 0.24 0.43 + + +*+ + + # peak 191 # SUP 4.52 HZ2 TRP 72 - HB3 LEU 73 # SUP 8.53 Upper HE3 TRP 72 - HB3 LEU 73 4.87 19 0.46 0.93 ++++ +++++++++++*+++ # peak 208 # SUP 9.48 Upper HB3 TRP 72 - HZ3 TRP 72 4.87 17 0.89 1.10 ++++ ++ ++++++*+ +++ # peak 214 # SUP 6.29 QB PRO 40 - HZ3 TRP 72 # SUP 0.38 Upper HG3 PRO 40 - HD1 TRP 72 4.86 8 0.24 0.55 + ++ * + + + + # peak 222 # SUP 2.58 Upper HD1 TRP 72 - HB3 LEU 73 4.67 14 0.40 1.03 ++++++ + +++ + *++ # peak 225 # SUP 8.89 Upper HD1 TRP 72 - QD2 LEU 73 5.04 19 0.73 0.97 ++++++++++++++++++* # peak 227 # SUP 7.93 Upper QE TYR 52 - QB ALA 55 5.07 19 0.49 0.64 ++++*+++++++ +++++++ # peak 235 # SUP 6.25 Upper QD TYR 52 - QB ALA 55 5.20 20 0.65 0.80 +++++++++++++++*++++ # peak 247 # SUP 6.31 Upper QE PHE 47 - QB ALA 61 4.53 20 1.01 1.44 ++++++++++++*+++++++ # peak 313 # SUP 0.75 QB ARG+ 46 - QE PHE 47 # SUP 3.45 Angle PHI ARG+ 44 289.00 309.00 14 6.27 9.37 +* ++ + + + +++++++ Angle PSI ARG+ 44 306.00 326.00 12 5.68 8.57 *++++++++ + ++ Angle PSI PHE 50 120.00 140.00 17 6.88 12.35 +++*+++++ ++ ++++ ++ Angle PHI GLU- 54 290.00 310.00 16 5.78 7.03 +++++++++ + ++*+ ++ Angle PSI THR 56 345.00 15.00 15 6.76 10.94 + + +++ +++++++*++ Angle PSI PRO 58 319.00 329.00 8 5.92 14.49 * ++ + + ++ + Angle PHI ALA 61 288.00 308.00 13 6.20 10.22 + +++++ ++++* + + Angle PHI ALA 63 284.00 304.00 8 3.86 8.09 + + + ++++ * Angle PHI ARG+ 70 287.00 307.00 20 10.69 16.72 ++++++++++++++++*+++ Angle PSI VAL 77 331.00 355.00 15 6.60 9.46 ++++ +++++ + *++++ Angle PSI LYS+ 80 312.00 332.00 15 8.37 20.67 ++ ++ ++ ++++++++* Angle PHI GLU- 81 287.00 307.00 9 5.26 27.48 ++ + + *+ ++ + Angle PSI GLU- 81 310.00 330.00 15 7.35 13.55 ++++ + ++++ +++++* Angle PHI GLN 82 284.00 304.00 16 12.08 18.85 ++ +++++++++ +++ +* Angle PSI GLN 82 312.00 332.00 19 10.53 16.71 ++++++++ +*+++++++++ Angle PHI MET 83 285.00 305.00 20 19.64 25.37 +++++++++*++++++++++ Angle PHI LEU 84 287.00 307.00 13 5.42 13.31 ++++ + + +++ +*+ + Angle PSI LEU 84 308.00 328.00 10 4.95 9.92 +++ ++++ + + * Angle PHI GLU- 85 285.00 305.00 20 9.73 14.69 ++++++++*+++++++++++ Angle PSI GLU- 85 306.00 326.00 12 5.63 9.86 + ++ +* +++ ++ ++ Angle PHI LEU 87 283.00 303.00 20 16.89 21.12 +++++++++*++++++++++ Angle PHI VAL 88 282.00 302.00 20 13.21 17.10 +++++*++++++++++++++ Angle PSI GLN 91 314.00 334.00 9 4.63 7.99 + + ++++ + * + Angle PSI PRO 97 132.20 154.90 20 22.06 25.71 +++++++++++++*++++++ Angle PHI GLU- 99 284.00 304.00 20 9.25 11.18 +++++++++++++++++*++ Angle PHI ILE 100 287.00 307.00 14 8.28 17.27 *+++++++ ++ + +++ Angle PSI ILE 100 308.00 328.00 18 7.10 10.16 +++++ ++*++ ++++++++ Angle PHI GLN 101 289.00 309.00 12 6.44 9.67 +++ + + *+ + ++ ++ Angle PHI ARG+ 103 287.00 307.00 11 4.97 7.82 ++++ *++ ++ + + Angle PHI VAL 104 283.00 303.00 11 4.53 7.85 +++ + + + + *+++ Angle PHI GLN 105 288.00 308.00 19 9.55 13.69 +++++++++*+++++++++ Angle PHI GLY 106 281.00 301.00 8 5.03 10.67 * ++ +++ + + Angle PHI GLY 110 58.00 92.00 14 6.48 11.48 +++++++* + + + + ++ Angle PSI GLY 110 350.00 46.00 15 5.97 8.27 +++ + ++++++ *+++ + Angle PSI PRO 112 316.00 332.00 18 7.25 11.21 +++++++ + +*++++++++ Angle PHI GLU- 113 285.00 305.00 20 8.61 10.65 +++++++++++++++++++* Angle PSI ALA 115 311.00 331.00 9 4.49 6.94 * ++ + + ++++ Angle PSI LEU 118 312.00 332.00 11 4.85 8.84 ++ + ++*+ + + + + Angle PSI LEU 122 305.00 3.00 8 6.62 19.90 + ++ ++ + * + 298 violated distance constraints. 39 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.34 +/- 0.11 A (0.20..0.63 A) Average heavy atom RMSD to mean : 0.79 +/- 0.10 A (0.68..1.02 A)