Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 102.33 254 173.7 1.30 73 51.8 0.56 30 383.7 20.00 2 102.44 248 174.4 1.23 85 54.0 0.57 29 405.7 23.15 3 105.14 261 176.2 1.07 86 55.5 0.58 25 398.5 18.04 4 105.97 250 175.0 1.29 84 54.3 0.53 24 395.6 21.52 5 106.14 251 178.7 1.38 73 52.2 0.48 29 380.8 19.24 6 106.53 243 176.1 1.33 82 53.5 0.54 31 393.4 22.66 7 106.95 257 179.9 1.27 81 52.8 0.47 33 401.3 18.96 8 107.96 249 177.4 1.75 81 54.7 0.55 31 408.8 22.81 9 108.37 265 180.2 1.19 81 53.2 0.59 31 400.2 21.38 10 108.64 248 179.4 1.31 90 56.0 0.60 27 393.6 22.35 11 108.86 247 178.4 1.18 91 56.6 0.51 30 409.6 20.83 12 108.87 237 174.6 1.16 87 58.1 0.51 34 416.2 21.14 13 109.16 233 175.1 1.12 92 57.0 0.53 31 389.5 25.04 14 109.36 260 180.0 1.18 95 58.1 0.52 31 411.3 21.58 15 109.36 250 178.1 1.32 86 55.9 0.54 30 416.7 20.44 16 109.41 265 180.7 1.35 85 57.3 0.55 23 381.8 20.52 17 109.43 251 178.7 1.20 87 56.7 0.58 35 462.7 20.77 18 110.30 255 179.2 1.24 84 55.8 0.59 30 413.6 20.68 19 110.39 246 180.3 1.33 74 53.9 0.55 30 400.1 19.96 20 110.47 249 180.6 1.42 75 52.8 0.50 33 408.3 20.39 Ave 107.80 251 177.8 1.28 84 55.0 0.54 30 403.6 21.07 +/- 2.34 8 2.3 0.14 6 1.9 0.04 3 17.3 1.56 Min 102.33 233 173.7 1.07 73 51.8 0.47 23 380.8 18.04 Max 110.47 265 180.7 1.75 95 58.1 0.60 35 462.7 25.04 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 4.34 20 0.31 0.33 ++++++*+++++++++++++ # peak 140 # SUP 5.26 Upper HN ALA 61 - HN ALA 63 3.47 20 0.64 0.72 ++++++++++++*+++++++ # peak 178 # SUP 5.11 Upper HE1 TRP 72 - HB3 LEU 73 4.70 19 0.43 0.59 ++++++++++++ ++*++++ # peak 259 # SUP 7.03 HE1 TRP 72 - QD2 LEU 86 # SUP 4.36 Upper HG3 ARG+ 44 - HE1 TRP 72 5.50 6 0.17 0.45 * ++ ++ + # peak 263 # SUP 2.94 Upper HG2 ARG+ 70 - HN GLN 71 4.22 7 0.28 0.37 + ++* ++ + # peak 285 # SUP 7.26 HN GLN 71 - HB3 LEU 73 # SUP 5.59 HN GLN 71 - QB LEU 84 # SUP 0.70 HN GLN 71 - QE MET 83 # SUP 0.75 Upper HN LEU 87 - HA VAL 88 4.12 20 0.71 0.81 +++++++++*++++++++++ # peak 376 # SUP 6.08 Upper HA GLN 82 - HN LEU 86 4.90 6 0.29 0.50 + + + +* + # peak 381 # SUP 1.27 HN LEU 86 - HA LEU 89 # SUP 0.46 Upper HA GLN 82 - HN GLU- 85 3.91 20 0.64 0.72 ++++++++*+++++++++++ # peak 385 # SUP 3.34 HN GLU- 85 - HA LEU 89 # SUP 0.78 Upper HN GLY 57 - HN GLU- 60 5.27 17 0.37 0.47 ++++ ++++++* ++++++ # peak 398 # SUP 4.31 Upper QE PHE 47 - HN GLU- 90 4.83 11 0.29 0.39 + ++ + ++ *+++ + # peak 402 # SUP 1.39 HZ2 TRP 72 - HN GLU- 90 # SUP 1.34 HH2 TRP 72 - HN GLU- 90 # SUP 1.34 Upper HN LEU 96 - HN GLN 101 5.07 7 0.26 0.39 + + + *+++ # peak 468 # SUP 10.08 HN LEU 89 - QD PHE 92 # SUP 3.85 Upper HA GLN 101 - HE22 GLN 101 5.20 16 0.35 0.63 +++ ++*++ ++++ ++++ # peak 477 # SUP 6.94 Upper HA PRO 98 - HE22 GLN 101 5.03 6 0.27 0.48 + +* + + + # peak 478 # SUP 3.24 HA GLU- 99 - HE22 GLN 101 # SUP 1.64 Upper HA GLN 107 - HE21 GLN 107 4.72 6 0.17 0.69 ++* ++ + # peak 508 # SUP 3.34 HE21 GLN 107 - HA ARG+ 108 # SUP 3.96 Upper HA PRO 109 - HN ALA 115 4.63 20 0.56 0.66 +++++++++++++++++++* # peak 573 # SUP 7.54 Upper HA GLU- 113 - HN ALA 117 4.45 11 0.26 0.42 +++ +++++ * ++ # peak 575 # SUP 4.08 HD3 PRO 58 - HN ALA 117 # SUP 1.33 Upper HN VAL 119 - HA ASP- 120 4.91 20 0.40 0.45 +++++*++++++++++++++ # peak 626 # SUP 4.23 Upper HN GLY 39 - HD3 PRO 40 4.05 8 0.32 0.71 +++*++ + + # peak 641 # SUP 4.34 Upper HE ARG+ 44 - HD1 TRP 72 5.21 10 0.22 0.57 + ++++ + *+ + + # peak 648 # SUP 1.30 HE ARG+ 44 - HZ PHE 47 # SUP 0.43 Upper HA ILE 100 - HN VAL 104 4.06 7 0.25 0.38 + + + * ++ + # peak 737 # SUP 4.96 Upper QB GLN 71 - HN LEU 73 4.80 20 0.52 0.81 ++++++++++++++++++*+ # peak 751 # SUP 2.56 HN LEU 73 - HG3 MET 83 # SUP 2.87 Upper HN HIS 51 - HB2 GLN 64 5.36 12 0.34 0.71 ++* +++ +++ + ++ # peak 786 # SUP 1.98 HN HIS 51 - QG GLU- 54 # SUP 0.74 HN HIS 51 - HG2 PRO 97 # SUP 0.48 Upper HN TYR 52 - HD2 PRO 97 5.30 6 0.13 0.39 + *+ ++ + # peak 789 # SUP 3.58 Upper HN TYR 52 - HG LEU 96 5.46 8 0.28 0.48 ++ ++ *+ ++ # peak 793 # SUP 0.80 Upper HN ALA 55 - QG2 THR 56 4.69 6 0.28 0.62 + + ++ +* # peak 812 # SUP 3.65 Upper HG2 GLN 59 - HE22 GLN 59 3.70 19 0.43 0.46 *++++++++++++++++++ # peak 828 # SUP 6.63 Upper HN GLN 59 - HB2 LEU 62 5.11 19 0.48 0.77 ++++++++++++*++++++ # peak 838 # SUP 3.41 Upper HE21 GLN 59 - QD2 LEU 62 5.39 20 0.60 0.82 ++++++++++++++*+++++ # peak 853 # SUP 1.99 Upper HE22 GLN 59 - QD1 LEU 62 5.01 17 0.50 1.05 +++++++ +*++ ++++++ # peak 857 # SUP 5.54 Upper HN LEU 62 - HA ALA 63 4.43 20 0.44 0.53 +++++++++++*++++++++ # peak 876 # SUP 4.20 HD2 PRO 58 - HN LEU 62 # SUP 2.46 HN LEU 62 - HA GLN 64 # SUP 2.69 Upper HG3 GLN 59 - HN LEU 62 4.65 18 0.43 0.71 +++++++++++* ++++ ++ # peak 880 # SUP 6.38 HN LEU 62 - HG2 GLU- 113 # SUP 2.25 HN LEU 62 - HG3 GLN 64 # SUP 3.50 Upper HN LEU 62 - HG LEU 62 3.30 15 0.54 0.82 +++ +++++ +++ *+++ # peak 884 # SUP 8.07 Upper HG3 GLU- 60 - HE22 GLN 64 4.02 15 0.35 0.74 +++++++ +++ +++ * + # peak 923 # SUP 3.06 HE22 GLN 64 - HG2 GLU- 67 # SUP 2.34 Upper HN LEU 65 - HG LEU 65 3.67 7 0.21 0.66 + + +*+ ++ # peak 935 # SUP 7.82 Upper HN GLU- 67 - QD2 LEU 68 4.76 20 0.55 0.93 ++++++++++++++++*+++ # peak 956 # SUP 7.11 HG LEU 65 - HN GLU- 67 # SUP 4.63 Upper HB3 TRP 72 - HN ARG+ 74 5.12 20 0.58 0.74 ++++++++++++++*+++++ # peak 993 # SUP 5.44 HN ARG+ 74 - HD3 ARG+ 78 # SUP 1.97 Upper HN GLU- 81 - QD1 LEU 84 4.76 13 0.48 0.87 +++++++* + ++ + + # peak 1046 # SUP 6.00 Upper HG3 LYS+ 80 - HN GLU- 81 4.58 6 0.20 0.48 + + + ++ * # peak 1047 # SUP 9.81 Upper HB2 LYS+ 80 - HN GLU- 81 3.26 15 0.43 0.74 +++++++ ++*+ +++ + # peak 1049 # SUP 9.67 Upper HN GLU- 81 - HG3 GLU- 81 3.80 16 0.41 0.59 +++ + +++ ++*+++ +++ # peak 1051 # SUP 7.36 HN GLU- 81 - HB2 MET 83 # SUP 5.29 Upper HB3 LYS+ 80 - HN GLN 82 4.41 6 0.12 0.47 + *+ + + + # peak 1060 # SUP 5.51 HB3 ARG+ 78 - HN GLN 82 # SUP 4.03 HB3 LEU 73 - HN GLN 82 # SUP 3.76 Upper HG3 GLU- 81 - HN GLU- 85 3.37 14 0.43 0.71 ++++++*+ + + ++ + + # peak 1083 # SUP 2.65 HB2 MET 83 - HN GLU- 85 # SUP 6.81 Upper HN GLU- 85 - HB VAL 88 3.31 20 0.44 0.53 +++++++++*++++++++++ # peak 1084 # SUP 5.62 HN GLU- 85 - HB2 LEU 87 # SUP 5.97 Upper HN LEU 86 - HB VAL 88 3.95 19 0.43 0.52 ++*+++++++++ +++++++ # peak 1092 # SUP 4.33 HN LEU 86 - HB2 LEU 87 # SUP 8.34 Upper HG LEU 89 - HN GLU- 90 4.12 11 0.30 0.76 + ++ +*++ +++ + # peak 1145 # SUP 6.33 Upper QG1 VAL 88 - HN GLN 91 4.16 20 0.58 0.65 ++++++++*+++++++++++ # peak 1159 # SUP 4.00 HN GLN 91 - QD1 LEU 93 # SUP 1.72 Upper HN GLY 94 - QD1 LEU 96 5.09 10 0.27 0.36 +++ + +++ +* + # peak 1181 # SUP 8.05 Upper QD1 LEU 65 - HN GLU- 113 5.38 19 0.45 0.53 +++ +++++++*++++++++ # peak 1273 # SUP 2.90 Upper HN GLU- 114 - HG2 GLU- 114 3.58 13 0.54 0.94 ++ +++++ + + +++* # peak 1276 # SUP 6.19 Upper QB ALA 115 - HN ALA 117 3.89 20 0.50 0.67 +++++++++++++++++*++ # peak 1295 # SUP 4.60 HG LEU 62 - HN ALA 117 # SUP 1.16 Upper HB2 LEU 118 - HN VAL 119 3.55 20 0.49 0.56 +++++++++++++++*++++ # peak 1310 # SUP 6.50 Upper HN GLY 121 - HB2 LEU 122 4.53 15 0.37 0.56 ++++* ++ ++++ + ++ + # peak 1319 # SUP 4.86 Upper HN TRP 72 - QD2 LEU 73 5.17 19 0.42 0.52 ++++++*++ ++++++++++ # peak 1341 # SUP 9.63 Upper HB2 GLU- 41 - HG2 GLU- 41 2.42 7 0.30 0.61 + + + *+ ++ # peak 26 # SUP 3.24 Upper HA THR 56 - HB THR 56 2.40 20 0.47 0.58 +++++++++++++++++*++ # peak 110 # SUP 3.32 Upper HA LEU 65 - QD1 LEU 65 3.49 11 0.31 0.49 ++++++ ++ *+ + # peak 167 # SUP 6.79 Upper HA ARG+ 66 - HD2 ARG+ 66 4.43 10 0.22 0.46 ++ * + + + ++ ++ # peak 184 # SUP 5.62 HA ARG+ 66 - HA CYS 69 # SUP 2.00 Upper HA LEU 68 - QD1 LEU 68 3.41 7 0.13 0.44 * + ++ + ++ # peak 195 # SUP 6.64 Upper HA ARG+ 70 - HD2 ARG+ 70 3.46 20 0.59 0.65 ++++++++++++++++*+++ # peak 214 # SUP 5.94 HA ARG+ 70 - HA LEU 73 # SUP 2.49 Upper HA LEU 84 - HG LEU 84 3.07 6 0.19 0.34 * +++ + + # peak 317 # SUP 4.47 HA LEU 84 - HG LEU 87 # SUP 4.48 Upper HA GLU- 85 - HG3 GLU- 85 3.05 6 0.22 0.41 ++ * + + + # peak 325 # SUP 3.79 HA GLU- 85 - HB2 LEU 89 # SUP 1.34 Upper HA GLU- 85 - HG2 GLU- 85 3.06 18 0.64 0.79 +++*+++++++++ ++++ + # peak 326 # SUP 3.53 HG2 GLU- 81 - HA GLU- 85 # SUP 0.63 Upper HB2 LEU 86 - HG LEU 86 2.57 11 0.23 0.45 +++ +* +++ + + + # peak 342 # SUP 6.33 HB2 LEU 86 - HG LEU 87 # SUP 5.99 Upper HA LEU 87 - HG LEU 87 3.27 20 0.70 0.93 ++++++++++++*+++++++ # peak 347 # SUP 6.67 HG LEU 86 - HA LEU 87 # SUP 6.10 Upper HA LEU 89 - QD1 LEU 89 3.21 8 0.27 0.57 + + +++ +*+ # peak 364 # SUP 5.38 HA LEU 89 - QD2 LEU 93 # SUP 1.32 Upper HA GLU- 114 - HG3 GLU- 114 3.01 6 0.19 0.55 ++ ++ * + # peak 502 # SUP 4.17 Upper HA LEU 118 - QD2 LEU 118 2.79 20 0.46 0.60 +++++++++++++++++*++ # peak 530 # SUP 5.71 HA LEU 118 - QD1 LEU 118 # SUP 5.89 Upper HA LEU 122 - HG LEU 122 2.97 15 0.48 0.66 +++*+ ++ ++++ + ++ + # peak 563 # SUP 6.42 Upper HA THR 56 - QG2 THR 56 2.65 8 0.28 0.32 ++ +++ ++ * # peak 704 # SUP 3.64 HA GLU- 53 - QG2 THR 56 # SUP 5.12 Upper HA LYS+ 80 - HG3 LYS+ 80 3.49 7 0.19 0.74 + ++ + * + + # peak 730 # SUP 8.00 Upper HA LYS+ 80 - QD LYS+ 80 4.05 13 0.27 0.46 ++++++*+ + ++ + + # peak 741 # SUP 7.98 Upper HA LEU 45 - QD1 LEU 45 3.46 14 0.35 0.66 + + ++ ++++ + * ++++ # peak 761 # SUP 5.98 Upper HA LEU 89 - QD1 LEU 89 3.38 9 0.36 0.69 + + ++* + +++ # peak 859 # SUP 5.38 Upper HA LEU 118 - QD1 LEU 118 3.37 20 0.61 0.65 +++++*++++++++++++++ # peak 886 # SUP 5.89 HA ARG+ 103 - QD1 LEU 118 # SUP 1.58 Upper HA LEU 122 - QD1 LEU 122 3.22 20 0.58 0.63 +++++++++++++++++*++ # peak 933 # SUP 5.44 QD1 LEU 122 - HA ARG+ 123 # SUP 5.14 Upper HA ARG+ 66 - HD3 ARG+ 66 4.69 6 0.20 0.78 + ++ + * + # peak 1292 # SUP 5.51 Upper HA GLU- 60 - HG3 GLU- 60 3.09 19 0.35 0.48 ++++++++++++ +*+++++ # peak 1324 # SUP 5.17 HA GLU- 67 - HG2 GLU- 67 # SUP 4.92 Upper HA GLN 64 - HG3 GLN 64 3.16 19 0.71 0.92 ++*++++++++ ++++++++ # peak 1336 # SUP 0.02 HA TYR 52 - HG3 GLN 64 # SUP 0.02 Upper HA GLN 71 - HG2 GLN 71 3.33 16 0.32 0.40 ++++ ++++*+++ +++ + # peak 1355 # SUP 5.20 Upper QB ALA 117 - HB3 ASP- 120 4.02 14 0.33 0.48 ++ * ++ ++++ ++++ + # peak 1487 # SUP 2.96 Upper QB ALA 117 - HB2 ASP- 120 4.10 20 0.48 0.74 +++++++++++++++++*++ # peak 1490 # SUP 4.00 Upper HA ASP- 37 - QG PRO 38 3.52 20 0.47 0.48 ++++++*+++++++++++++ # peak 1522 # SUP 4.38 Upper HN GLY 39 - HD2 PRO 40 4.36 20 0.50 0.58 +++++++++++++++*++++ # peak 1561 # SUP 4.36 Upper HA ALA 43 - QD2 LEU 68 4.00 8 0.28 0.41 + + + ++ * ++ # peak 1582 # SUP 0.75 HA ALA 42 - QD2 LEU 68 # SUP 0.57 Upper HA ALA 102 - QQG VAL 104 3.97 11 0.37 0.77 + ++*+ + + ++++ # peak 1586 # SUP 8.39 HA ALA 102 - QD1 LEU 122 # SUP 1.43 HA ALA 102 - QD2 LEU 122 # SUP 1.44 Upper QB ALA 61 - QG2 VAL 119 3.93 7 0.24 0.85 + + +++ +* # peak 1599 # SUP 0.02 QB ALA 61 - HG LEU 65 # SUP 0.02 QB ALA 61 - QD2 LEU 87 # SUP 0.02 Upper HG3 GLU- 60 - QB ALA 61 3.81 19 0.73 1.05 ++++*+++++++ +++++++ # peak 1606 # SUP 4.35 QB ALA 61 - HB VAL 88 # SUP 0.37 Upper HB2 GLU- 60 - QB ALA 61 3.34 13 0.32 0.51 +++ +++++ + ++*+ # peak 1607 # SUP 5.44 QG GLU- 53 - QB ALA 61 # SUP 1.74 QB ALA 61 - HB3 GLN 64 # SUP 1.62 Upper HA PRO 40 - QB ALA 43 3.19 10 0.29 0.43 + ++ ++ +*+ ++ # peak 1631 # SUP 0.75 Upper HA MET 83 - QE MET 83 3.32 20 0.58 0.77 +++++++++++++++++*++ # peak 1640 # SUP 6.10 Upper HD2 ARG+ 78 - QE MET 83 3.64 9 0.32 0.64 *+ + + + ++ ++ # peak 1642 # SUP 4.81 Upper HN GLU- 81 - QE MET 83 4.38 9 0.34 0.92 ++++ * + + + + # peak 1649 # SUP 6.25 Upper HN GLU- 60 - QB ALA 61 3.77 20 0.46 0.54 +++*++++++++++++++++ # peak 1671 # SUP 7.35 Upper HN ALA 116 - QB ALA 117 3.55 20 0.46 0.51 ++++*+++++++++++++++ # peak 1693 # SUP 2.46 Upper QB ALA 63 - HA ARG+ 66 3.96 20 0.81 0.95 ++++++++*+++++++++++ # peak 1696 # SUP 0.02 HA GLU- 113 - QB ALA 117 # SUP 0.02 QB ALA 63 - HD2 PRO 97 # SUP 0.02 QB ALA 63 - HA GLU- 113 # SUP 0.02 HD3 PRO 58 - QB ALA 63 # SUP 0.02 QB ALA 63 - HD3 PRO 112 # SUP 0.02 QB ALA 63 - HA GLU- 81 # SUP 0.02 HD3 PRO 58 - QB ALA 117 # SUP 0.02 HA GLU- 54 - QB ALA 63 # SUP 0.02 HA VAL 104 - QB ALA 117 # SUP 0.02 HA2 GLY 110 - QB ALA 117 # SUP 0.02 HD3 PRO 112 - QB ALA 117 # SUP 0.02 Upper QB ALA 63 - HN LEU 65 3.73 18 0.42 0.55 ++++++*+ ++++++++ ++ # peak 1698 # SUP 6.99 QB ALA 63 - HN ARG+ 66 # SUP 2.94 Upper QB TYR 52 - QB ALA 95 3.45 6 0.25 0.34 +* + + + + # peak 1713 # SUP 5.04 Upper HA1 GLY 94 - QB ALA 95 4.07 20 0.58 0.73 +++++++++*++++++++++ # peak 1715 # SUP 4.55 QB ALA 95 - HD2 PRO 97 # SUP 2.83 Upper HN GLY 94 - QB ALA 95 3.80 20 0.47 0.61 ++*+++++++++++++++++ # peak 1725 # SUP 5.75 Upper QG2 VAL 77 - HB3 ARG+ 78 3.15 20 0.63 0.71 ++++++++++++++++*+++ # peak 1729 # SUP 9.19 Upper QB GLU- 76 - QG2 VAL 77 3.36 20 0.40 0.79 ++++++++++++++++*+++ # peak 1731 # SUP 5.69 QG PRO 75 - QG2 VAL 77 # SUP 5.19 Upper HD2 PRO 75 - QG2 VAL 77 4.59 20 0.43 0.55 ++++++++++*+++++++++ # peak 1735 # SUP 5.84 QG2 VAL 77 - HB3 SER 79 # SUP 3.37 Upper HA GLU- 76 - QG2 VAL 77 4.01 20 0.54 0.60 +++++++++++++++++*++ # peak 1736 # SUP 6.75 Upper HN ARG+ 74 - QG2 VAL 77 4.41 20 0.56 0.79 ++++++++++*+++++++++ # peak 1739 # SUP 2.30 Upper HD2 PRO 58 - QG2 VAL 119 3.80 20 0.39 0.49 ++++++++++*+++++++++ # peak 1760 # SUP 3.63 Upper QG2 THR 56 - HE21 GLN 64 3.43 11 0.28 0.72 +++ + +++ + + +* # peak 1772 # SUP 1.27 Upper HA LEU 73 - QD2 LEU 73 3.13 20 0.60 0.74 +++++++++*++++++++++ # peak 1783 # SUP 9.24 Upper HN GLN 101 - QB ALA 102 3.74 20 0.76 0.82 ++++++++++++*+++++++ # peak 1793 # SUP 5.06 Upper QB ALA 43 - HG3 ARG+ 44 4.86 9 0.25 0.67 + ++++ +* ++ # peak 1824 # SUP 5.79 HG3 ARG+ 44 - HG LEU 45 # SUP 6.44 Upper HD3 ARG+ 44 - HD1 TRP 72 5.27 8 0.16 0.41 + ++ ++* + + # peak 1832 # SUP 4.19 HD3 ARG+ 44 - HZ PHE 47 # SUP 1.16 Upper HA ARG+ 44 - HZ PHE 47 4.84 20 0.66 0.91 +++++++++++*++++++++ # peak 1842 # SUP 0.02 HA ARG+ 44 - HD1 TRP 72 # SUP 0.02 HA ARG+ 44 - HN LEU 86 # SUP 0.02 Upper HA LEU 62 - QD PHE 92 4.44 9 0.21 0.43 +*+ + + + + ++ # peak 1852 # SUP 5.35 HA LEU 62 - HZ PHE 92 # SUP 3.96 Upper HA GLN 59 - HB3 LEU 62 3.74 20 0.66 0.80 +++++++++++++*++++++ # peak 1873 # SUP 4.30 HB3 LEU 62 - HA LEU 89 # SUP 0.75 HB3 LEU 62 - HA PRO 112 # SUP 2.25 Upper HA ALA 43 - HB2 LEU 45 3.69 20 0.54 0.76 +++++++*++++++++++++ # peak 1875 # SUP 3.72 Upper HB3 LEU 73 - HG3 MET 83 4.70 10 0.21 0.47 + ++++ + * ++ + # peak 1898 # SUP 11.51 HB2 LEU 68 - HB3 LEU 73 # SUP 0.98 QB GLN 71 - HB3 LEU 73 # SUP 5.76 Upper HG LEU 73 - QE MET 83 3.80 17 0.47 0.74 +++++++++ +++++ *+ + # peak 1912 # SUP 2.94 HG LEU 73 - HB2 LEU 86 # SUP 1.88 HG LEU 73 - QB LEU 84 # SUP 2.70 HG LEU 73 - HG LEU 86 # SUP 1.95 HG LEU 73 - HB3 ARG+ 74 # SUP 3.75 Upper HE3 TRP 72 - HG LEU 73 4.47 11 0.25 0.43 ++ ++ + + ++ ++ * # peak 1934 # SUP 6.92 HZ3 TRP 72 - HG LEU 73 # SUP 6.81 Upper HN LEU 45 - HG LEU 45 3.46 6 0.17 0.56 + + + * + + # peak 1949 # SUP 8.41 Upper QD2 LEU 45 - HN ARG+ 46 4.25 12 0.22 0.41 + + ++ *++ + ++++ # peak 1955 # SUP 7.82 Upper QE PHE 47 - QB ARG+ 48 5.00 6 0.21 0.49 ++ *+ + + # peak 1994 # SUP 5.14 Upper HA GLU- 99 - QG2 ILE 100 4.23 20 0.65 0.81 +++++++*++++++++++++ # peak 2034 # SUP 4.91 HA GLU- 99 - QD1 ILE 100 # SUP 5.63 Upper HA PHE 50 - HB3 HIS 51 4.33 9 0.25 0.61 + * ++ + ++ ++ # peak 2038 # SUP 4.93 Upper HB2 HIS 51 - QG GLU- 53 4.25 18 0.57 0.83 ++++++++++*++ ++++ + # peak 2048 # SUP 3.46 Upper HB2 HIS 51 - HN TYR 52 4.00 9 0.17 0.39 + + ++ + ++ *+ # peak 2058 # SUP 5.65 Upper HA TYR 52 - QE TYR 52 4.44 12 0.31 0.39 + +* +++ ++ +++ + # peak 2068 # SUP 4.73 Upper QG GLU- 53 - QB ALA 55 3.37 20 0.67 0.79 +++++++++++++++++*++ # peak 2077 # SUP 4.50 Upper QG GLU- 53 - HA GLU- 54 4.83 20 0.47 0.63 *+++++++++++++++++++ # peak 2085 # SUP 6.60 QG GLU- 53 - HD2 PRO 97 # SUP 1.97 QG GLU- 53 - HD3 PRO 58 # SUP 2.53 Upper QE TYR 52 - QG GLU- 53 4.85 13 0.32 0.42 + +++ ++ +++*++ + # peak 2087 # SUP 7.79 Upper HB THR 56 - HG2 GLU- 60 3.93 19 0.54 1.07 ++++++++++++ ++++*++ # peak 2104 # SUP 2.00 Upper HA GLU- 54 - QB ALA 55 4.31 20 0.62 0.62 *+++++++++++++++++++ # peak 2113 # SUP 6.31 Upper HA GLU- 54 - HA ALA 55 4.42 14 0.30 0.31 ++++++++ +++*++ # peak 2117 # SUP 5.27 Upper QD TYR 52 - HD3 PRO 58 4.42 20 0.51 0.65 +++++++++++++++*++++ # peak 2161 # SUP 2.74 Upper QD TYR 52 - QG GLU- 54 4.09 9 0.27 0.41 +++ + + + + + * # peak 2191 # SUP 2.73 Upper HA GLN 59 - HG2 GLN 59 3.32 20 0.55 0.83 ++++++++++++*+++++++ # peak 2204 # SUP 5.98 Upper HG2 GLN 59 - QD1 LEU 62 4.49 19 0.44 0.54 ++++++++++++++++++* # peak 2208 # SUP 4.13 Upper HA GLN 59 - HN ALA 63 4.19 20 0.58 0.68 ++++++++++++++++++*+ # peak 2216 # SUP 6.47 HA GLN 59 - HN ALA 117 # SUP 1.38 Upper HG2 GLN 59 - HN GLU- 60 4.01 19 0.47 0.85 ++++++++++++ ++++++* # peak 2224 # SUP 6.75 Upper HB3 GLU- 60 - QB ALA 63 3.40 20 0.51 0.65 +++++++++*++++++++++ # peak 2234 # SUP 4.00 Upper HN GLU- 60 - HG3 GLU- 60 3.79 18 0.44 0.64 ++++*+++++++ ++++ ++ # peak 2239 # SUP 6.82 Upper HN GLU- 60 - HA ALA 61 4.23 12 0.35 0.60 +++ ++++ *+ + + + # peak 2256 # SUP 4.94 HN GLN 105 - HA ARG+ 108 # SUP 2.11 HN GLN 105 - HA GLN 107 # SUP 1.74 Upper QD1 LEU 62 - QG1 VAL 88 3.57 13 0.33 0.56 +++ +++++ + ++*+ # peak 2270 # SUP 2.25 QD1 LEU 62 - QD2 LEU 118 # SUP 0.75 Upper HN GLN 59 - HB2 LEU 62 4.86 18 0.38 0.46 ++ ++++++++++++++*+ # peak 2295 # SUP 3.41 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 4.57 15 0.51 0.72 +*+ +++++ +++ ++++ # peak 2299 # SUP 7.15 HG LEU 62 - HN ALA 117 # SUP 1.16 Upper HN LEU 62 - HG LEU 62 3.52 15 0.36 0.57 +++ +++++ +++ *+++ # peak 2300 # SUP 8.07 HG LEU 62 - HN GLN 64 # SUP 3.06 Upper QD1 LEU 62 - HN LEU 65 5.03 11 0.31 0.46 ++++ + +++ * + + # peak 2306 # SUP 3.53 QD1 LEU 62 - HN ARG+ 66 # SUP 2.87 Upper HA ALA 61 - HB2 GLN 64 3.90 10 0.27 0.60 +++ + +++ + + * # peak 2330 # SUP 3.97 Upper HA ALA 61 - HB3 GLN 64 3.57 19 0.59 0.83 ++++++++++++++++* ++ # peak 2332 # SUP 4.38 HB THR 56 - HB2 GLU- 60 # SUP 4.36 HB2 GLU- 60 - HA ALA 61 # SUP 4.45 Upper HB3 GLN 64 - HN LEU 65 3.35 20 0.63 0.77 ++++++++++++++++++*+ # peak 2348 # SUP 8.30 HN LEU 65 - QB GLU- 67 # SUP 2.43 Upper QD2 LEU 62 - QD2 LEU 65 3.55 12 0.28 0.55 +++ ++*++ ++ + + # peak 2374 # SUP 9.28 Upper HN GLN 64 - HB3 LEU 65 4.95 14 0.36 0.56 +++ ++++++ + * +++ # peak 2390 # SUP 8.87 HN LEU 62 - HB3 LEU 65 # SUP 5.09 Upper HN GLN 64 - HG LEU 65 5.04 7 0.19 0.58 + + +*+ ++ # peak 2392 # SUP 8.26 HN LEU 62 - HG LEU 65 # SUP 5.08 HG LEU 65 - HN LEU 93 # SUP 0.63 Upper QD2 LEU 65 - QD PHE 92 3.86 6 0.18 0.43 ++ + + + * # peak 2402 # SUP 5.88 QD2 LEU 65 - HN LEU 96 # SUP 0.73 Upper QG ARG+ 66 - QG2 VAL 88 3.91 6 0.24 0.41 + + + ++* # peak 2411 # SUP 4.57 Upper QG ARG+ 66 - QG1 VAL 88 4.29 9 0.34 0.76 * + +++ + + ++ # peak 2412 # SUP 4.93 Upper HE22 GLN 64 - HD3 ARG+ 66 5.11 18 0.48 0.75 ++++++* ++++ +++++++ # peak 2433 # SUP 1.37 Upper HE22 GLN 64 - HD2 ARG+ 66 5.27 19 0.50 0.77 ++++ +++++++++*+++++ # peak 2435 # SUP 1.49 Upper HG2 GLU- 67 - HG2 GLN 71 3.96 17 0.41 0.68 +++ ++++++ +++++ +*+ # peak 2455 # SUP 4.68 HG2 GLN 64 - HG2 GLU- 67 # SUP 3.32 Upper QG ARG+ 66 - HG3 GLU- 67 4.66 20 0.51 0.65 ++++++*+++++++++++++ # peak 2459 # SUP 5.61 QB ALA 63 - HG3 GLU- 67 # SUP 0.66 Upper QB GLU- 67 - QD2 LEU 68 3.78 19 0.47 0.80 ++++++ +*+++++++++++ # peak 2463 # SUP 6.41 HB3 GLN 64 - QD2 LEU 68 # SUP 0.61 HB3 GLN 64 - HG LEU 65 # SUP 6.28 HG LEU 65 - QB GLU- 67 # SUP 1.58 Upper HN GLU- 67 - HG3 GLU- 67 3.82 12 0.31 0.40 +++ ++++ * + + ++ # peak 2468 # SUP 8.35 Upper HA GLU- 67 - HN GLN 71 4.05 17 0.42 0.68 +++++++++ +*+++++ + # peak 2481 # SUP 3.84 Upper HG3 GLN 64 - QD1 LEU 68 4.46 9 0.23 0.50 +*+ +++ + + + # peak 2499 # SUP 2.81 QD1 LEU 68 - HB3 CYS 69 # SUP 4.06 Upper HN GLN 64 - QD1 LEU 68 4.98 9 0.23 0.58 +++ ++++ + * # peak 2513 # SUP 2.83 Upper QD1 LEU 68 - HN CYS 69 3.78 19 0.61 0.74 ++*+ +++++++++++++++ # peak 2515 # SUP 6.14 Upper HN GLU- 67 - HG LEU 68 4.96 13 0.27 0.47 ++++ +++ +++ +* + # peak 2527 # SUP 5.62 QE PHE 47 - HG LEU 68 # SUP 3.30 Upper HN LEU 68 - HG LEU 68 3.75 13 0.43 0.74 ++++ +++ ++* ++ + # peak 2528 # SUP 7.94 Upper QE PHE 47 - QD2 LEU 68 4.16 15 0.41 0.75 + + * +++ ++++ +++++ # peak 2531 # SUP 8.14 HN GLU- 67 - QD2 LEU 68 # SUP 7.11 QD2 LEU 68 - HN TRP 72 # SUP 2.96 Upper HN LEU 68 - QD2 LEU 68 3.59 7 0.17 0.65 + + +* + ++ # peak 2534 # SUP 9.78 Upper QD PHE 47 - HB3 CYS 69 4.72 12 0.30 0.67 ++ +*++ + ++ +++ # peak 2542 # SUP 4.57 Upper HA CYS 69 - HB3 LEU 73 3.76 20 0.62 0.95 ++++++++*+++++++++++ # peak 2555 # SUP 8.47 Upper HB2 CYS 69 - HB3 LEU 73 4.06 7 0.32 1.19 ++ * + + + + # peak 2564 # SUP 2.72 Upper HD2 ARG+ 70 - HD2 PRO 75 4.28 20 0.61 0.75 ++++++++++++++++++*+ # peak 2592 # SUP 2.25 HD2 ARG+ 70 - HA GLN 71 # SUP 4.36 Upper HN ARG+ 66 - HD3 ARG+ 70 5.04 6 0.28 0.51 + ++++ * # peak 2598 # SUP 2.27 HN LEU 65 - HD3 ARG+ 70 # SUP 0.23 Upper HB3 ARG+ 74 - HD3 PRO 75 3.47 20 0.47 0.65 ++++++++++++++++*+++ # peak 2677 # SUP 7.50 HD3 PRO 75 - HG LEU 84 # SUP 0.94 Upper QB PRO 75 - HB2 LYS+ 80 2.85 7 0.29 0.68 ++ * ++++ # peak 2696 # SUP 2.25 Upper HN LEU 73 - HD3 PRO 75 4.70 19 0.37 0.49 ++ +++++++++*+++++++ # peak 2703 # SUP 3.11 Upper HD2 PRO 97 - QD1 ILE 100 3.39 20 0.70 0.89 +++++*++++++++++++++ # peak 2731 # SUP 0.02 HD3 PRO 58 - QD1 ILE 100 # SUP 0.02 HA GLU- 54 - QD1 ILE 100 # SUP 0.02 QD1 ILE 100 - HA VAL 104 # SUP 0.02 HD3 PRO 98 - QD1 ILE 100 # SUP 0.02 Upper HA GLU- 76 - HG2 GLU- 76 3.26 6 0.30 0.40 + +++ + * # peak 2744 # SUP 4.82 Upper QG1 VAL 77 - HN ARG+ 78 3.68 20 0.51 0.53 +++++++++++++++*++++ # peak 2764 # SUP 9.21 HN LEU 84 - QG1 VAL 88 # SUP 2.61 Upper HB2 ARG+ 78 - HG2 ARG+ 78 2.64 7 0.23 0.37 * + + + ++ + # peak 2816 # SUP 8.04 Upper HN VAL 77 - HG3 ARG+ 78 5.14 9 0.27 0.53 + ++ + ++ + * + # peak 2832 # SUP 7.30 Upper HN GLU- 81 - HG2 GLU- 81 3.87 6 0.25 0.53 + + + +* + # peak 2912 # SUP 7.65 HN GLU- 81 - HG2 GLU- 85 # SUP 2.16 Upper HN GLU- 81 - HG3 GLU- 81 4.02 13 0.27 0.43 +++ + +++ +* ++ + + # peak 2913 # SUP 7.36 Upper HA GLU- 81 - HN LEU 84 3.89 13 0.30 0.48 ++++++++ + *+ + + # peak 2917 # SUP 3.45 Upper QD2 LEU 73 - QB LEU 84 3.80 14 0.37 0.91 ++++ ++ ++*++ ++ + # peak 2938 # SUP 9.00 Upper QD1 LEU 73 - QB LEU 84 4.08 9 0.21 0.59 + + +++ ++ + * # peak 2939 # SUP 7.52 HB3 LEU 73 - QB LEU 84 # SUP 10.07 Upper HB3 LEU 73 - HG2 MET 83 4.44 20 0.63 1.00 *+++++++++++++++++++ # peak 2961 # SUP 8.55 Upper QD1 LEU 73 - HA MET 83 4.31 13 0.28 0.44 +++++ *+ ++ ++ + + # peak 2972 # SUP 7.85 HB3 LEU 73 - HA MET 83 # SUP 9.24 Upper HB3 MET 83 - HA LEU 84 4.23 8 0.27 0.45 ++ + *+ ++ + # peak 2990 # SUP 5.07 HA LYS+ 80 - HB3 MET 83 # SUP 3.49 Upper QD1 LEU 73 - HG LEU 84 3.62 15 0.55 1.20 ++++++++++ ++*+ + # peak 2993 # SUP 3.59 HB3 LEU 73 - HG LEU 84 # SUP 7.03 Upper HB2 MET 83 - QB LEU 84 3.82 17 0.42 0.77 +++ + *++ ++++++++++ # peak 3000 # SUP 7.13 HG3 GLU- 81 - QB LEU 84 # SUP 1.07 Upper HD2 PRO 75 - QD1 LEU 84 3.35 20 0.76 0.90 +*++++++++++++++++++ # peak 3006 # SUP 3.67 Upper HA PRO 75 - QD1 LEU 84 3.68 13 0.29 0.45 ++++++* ++ + ++ + # peak 3007 # SUP 4.99 Upper QB LEU 84 - HN LEU 86 3.61 20 0.74 0.82 ++++++*+++++++++++++ # peak 3009 # SUP 6.58 Upper QB LEU 84 - HN LEU 87 4.04 20 0.46 0.56 ++++++++++++*+++++++ # peak 3011 # SUP 7.12 Upper HG LEU 84 - HN GLU- 85 3.86 6 0.35 1.20 + ++++ * # peak 3021 # SUP 6.30 Upper QD1 LEU 84 - HN LEU 86 4.26 15 0.38 0.71 + ++++ + + +++++*+ + # peak 3023 # SUP 4.19 HD1 TRP 72 - QD1 LEU 84 # SUP 2.16 Upper QD1 LEU 84 - HN GLU- 85 3.80 14 0.34 0.56 +++++++* + ++++ + # peak 3024 # SUP 9.27 Upper HB3 LEU 73 - HG2 GLU- 85 4.01 20 0.63 1.00 +++++++++*++++++++++ # peak 3029 # SUP 1.91 HG2 GLU- 81 - QD1 LEU 84 # SUP 0.02 QD1 LEU 84 - HG2 GLU- 85 # SUP 0.02 HG2 GLU- 81 - QD2 LEU 89 # SUP 0.02 QD1 LEU 65 - HG2 GLU- 81 # SUP 0.02 HG2 GLU- 85 - QD1 LEU 87 # SUP 0.02 HG2 GLU- 81 - QD1 LEU 87 # SUP 0.02 Upper HB2 SER 79 - HG2 GLU- 81 4.49 8 0.41 1.04 + + +++ *+ + # peak 3034 # SUP 1.57 HB2 SER 79 - HG2 GLU- 85 # SUP 0.25 HA SER 79 - HG2 GLU- 81 # SUP 2.20 Upper HG3 GLU- 85 - QD1 LEU 86 3.76 17 0.40 0.73 +++++++++ ++ ++*+++ # peak 3057 # SUP 3.79 QD1 LEU 86 - HB2 LEU 89 # SUP 0.83 Upper QD2 LEU 73 - HG LEU 86 4.11 6 0.22 0.83 + + + * + + # peak 3066 # SUP 7.76 Upper HN LEU 86 - HG LEU 86 3.28 6 0.21 0.72 + + + + * + # peak 3075 # SUP 7.82 Upper HG LEU 86 - HN LEU 87 4.16 7 0.41 1.07 +* + + + + + # peak 3076 # SUP 8.49 Upper HZ2 TRP 72 - QD1 LEU 86 4.33 20 0.56 0.77 +++++++++++++++++++* # peak 3081 # SUP 6.42 Upper HA LEU 86 - HN LEU 89 4.10 13 0.34 0.52 +* ++++ + + + ++++ # peak 3088 # SUP 3.13 Upper QB LEU 84 - HA VAL 88 4.12 17 0.38 0.57 ++++++ +*++++++ +++ # peak 3138 # SUP 3.34 HA VAL 88 - HG LEU 89 # SUP 4.98 HB2 LEU 62 - HA VAL 88 # SUP 0.83 Upper QG2 VAL 88 - HG2 PRO 112 3.30 13 0.33 0.51 + ++++ ++++*+ ++ # peak 3149 # SUP 3.75 Upper HA CYS 69 - QG2 VAL 88 3.75 17 0.47 0.74 +++++++ + *++++++++ # peak 3150 # SUP 2.23 HD2 ARG+ 66 - QG2 VAL 88 # SUP 3.00 QG2 VAL 88 - HB2 PHE 92 # SUP 1.34 Upper QD PHE 47 - QG2 VAL 88 3.88 20 0.58 0.79 ++++++*+++++++++++++ # peak 3165 # SUP 1.90 Upper HN LEU 89 - QD2 LEU 89 3.68 8 0.33 0.53 + +++ + +*+ # peak 3198 # SUP 7.32 QD2 LEU 89 - HN ALA 116 # SUP 1.50 Upper QD1 LEU 65 - HA GLN 91 4.26 17 0.43 0.59 ++++ +++++++ *++ +++ # peak 3219 # SUP 5.03 Upper QD1 LEU 93 - HG2 GLN 101 3.55 6 0.24 0.41 + + + * + + # peak 3273 # SUP 1.48 QD1 LEU 93 - QG GLN 105 # SUP 2.98 QD1 LEU 93 - HG2 GLU- 114 # SUP 0.75 Upper QD1 LEU 93 - HA PRO 112 3.53 16 0.36 0.58 ++++++++++++ + +*+ # peak 3279 # SUP 1.98 QD1 LEU 93 - HA GLN 105 # SUP 2.86 HA PHE 92 - QD1 LEU 93 # SUP 5.58 HA GLN 91 - QD1 LEU 93 # SUP 2.67 Upper HN LEU 93 - HG LEU 93 3.47 6 0.22 0.76 * ++ ++ + # peak 3285 # SUP 0.02 Upper QD2 LEU 93 - HN GLN 105 4.48 17 0.39 0.52 +++++++ + + *+++++++ # peak 3295 # SUP 2.37 Upper QD1 LEU 93 - HN GLY 94 4.30 19 0.42 0.57 ++++++++++*++ ++++++ # peak 3298 # SUP 7.19 Upper HA2 GLY 94 - HE22 GLN 101 4.20 19 0.50 0.63 +++++++ ++++++++*+++ # peak 3302 # SUP 3.49 Upper HN LEU 93 - HA2 GLY 94 4.61 13 0.32 0.40 + ++++ *++++++ + # peak 3305 # SUP 6.09 Upper HN LEU 93 - HA1 GLY 94 4.57 20 0.71 0.77 +++++++++++++*++++++ # peak 3309 # SUP 5.58 Upper HA LEU 93 - HG LEU 96 3.97 8 0.17 0.56 ++ ++ *+ ++ # peak 3330 # SUP 4.01 Upper QD2 LEU 96 - HN VAL 119 4.90 20 0.43 0.58 +++++++++++++++++*++ # peak 3351 # SUP 3.87 HN GLN 91 - QD2 LEU 96 # SUP 1.32 Upper HN LEU 96 - HG LEU 96 3.57 8 0.25 0.71 ++ +* ++ ++ # peak 3360 # SUP 7.05 QD PHE 92 - HG LEU 96 # SUP 3.17 Upper HN LEU 93 - HA LEU 96 5.32 20 0.56 0.70 +++++++*++++++++++++ # peak 3369 # SUP 1.73 HA LEU 96 - HN ALA 102 # SUP 3.46 Upper HB2 PRO 97 - HB ILE 100 3.82 6 0.23 0.34 ++ + + * + # peak 3393 # SUP 7.21 Upper HB2 PRO 97 - QD1 ILE 100 3.88 20 0.52 0.60 +++++++*++++++++++++ # peak 3396 # SUP 3.87 HB2 PRO 97 - QG2 ILE 100 # SUP 7.55 Upper HA PRO 98 - HE21 GLN 101 4.60 14 0.32 0.37 +++ +*+ ++ +++++ + # peak 3436 # SUP 4.20 Upper HA PRO 98 - HN GLN 101 3.76 19 0.35 0.41 +++++++ +++*++++++++ # peak 3438 # SUP 6.74 Upper HA ILE 100 - QD ARG+ 103 4.27 6 0.13 0.47 + + + + *+ # peak 3461 # SUP 3.95 HD3 PRO 97 - HA ILE 100 # SUP 3.75 Upper QD1 LEU 96 - HG13 ILE 100 4.83 17 0.44 0.63 + +++++++ +*+++++ ++ # peak 3470 # SUP 9.08 Upper QB GLU- 99 - HG12 ILE 100 3.38 16 0.54 0.73 +++ + +*+++++++ ++ + # peak 3476 # SUP 6.10 HG12 ILE 100 - HG3 GLN 101 # SUP 6.21 HB3 PRO 97 - HG12 ILE 100 # SUP 4.59 HG12 ILE 100 - HB2 GLN 101 # SUP 6.62 HB3 PRO 58 - HG12 ILE 100 # SUP 0.43 Upper QD TYR 52 - QD1 ILE 100 3.98 17 0.36 0.45 +++++++ +*+++ +++++ # peak 3486 # SUP 1.26 Upper QD1 ILE 100 - HN GLN 101 4.16 20 0.54 0.58 +++++++*++++++++++++ # peak 3489 # SUP 9.89 Upper HB3 GLN 101 - HG2 GLN 101 2.75 19 0.29 0.31 +++++++ +++*++++++++ # peak 3511 # SUP 7.66 Upper QD2 LEU 96 - HB3 GLN 101 5.20 9 0.31 0.76 ++ *++ ++ ++ # peak 3515 # SUP 8.83 Upper HN LEU 96 - HA GLN 101 5.03 6 0.22 0.65 ++ *++ + # peak 3521 # SUP 8.81 Upper HN ILE 100 - HB2 GLN 101 3.79 19 0.48 0.56 +++++++ +++*++++++++ # peak 3532 # SUP 7.51 HB2 GLN 101 - HN ARG+ 103 # SUP 5.14 Upper QD ARG+ 103 - HN VAL 104 4.14 12 0.40 0.75 ++ *+++ ++ + + + + # peak 3561 # SUP 6.49 Upper HN ARG+ 103 - HG2 ARG+ 103 3.69 9 0.27 0.56 ++ ++ + + ++ * # peak 3564 # SUP 7.08 HZ2 TRP 72 - HG LEU 86 # SUP 6.39 HN ILE 100 - HG2 ARG+ 103 # SUP 1.37 Upper HN ARG+ 103 - HA VAL 104 4.80 12 0.31 0.38 + + *+++ + ++ +++ # peak 3572 # SUP 6.03 Upper QB ALA 102 - QQG VAL 104 3.13 18 0.60 0.85 +++++ +*+++ ++++++++ # peak 3593 # SUP 9.12 QQG VAL 104 - HB3 LEU 118 # SUP 1.39 Upper HN VAL 104 - QB GLN 105 3.95 18 0.42 0.62 ++++++++++++ ++++*+ # peak 3604 # SUP 3.96 Upper QG GLN 105 - QA GLY 106 4.62 18 0.47 0.77 ++++++++++++ ++*+++ # peak 3606 # SUP 2.87 HG2 GLN 101 - QA GLY 106 # SUP 0.38 Upper QA GLY 121 - HB3 LEU 122 4.97 20 0.64 0.72 +++++*++++++++++++++ # peak 3608 # SUP 4.85 Upper HG3 GLN 64 - HE21 GLN 64 3.54 15 0.36 0.54 +++ + +++ * +++++++ # peak 3627 # SUP 5.68 Upper QQG VAL 104 - QG ARG+ 108 3.60 20 0.55 0.90 +++++*++++++++++++++ # peak 3629 # SUP 4.90 Upper QQG VAL 104 - HD2 ARG+ 108 2.99 10 0.27 0.54 ++ + + + + +++ * # peak 3639 # SUP 4.90 Upper HA PRO 109 - HN GLY 110 3.07 20 0.45 0.47 +++++++++++++++++*++ # peak 3693 # SUP 7.17 Upper HA PRO 109 - HA2 GLY 110 3.89 20 0.61 0.63 ++++++++++++++++*+++ # peak 3711 # SUP 5.89 Upper HA2 GLY 110 - HB3 SER 111 3.62 20 0.60 0.71 ++++*+++++++++++++++ # peak 3722 # SUP 4.00 Upper QD1 LEU 62 - HG3 PRO 112 4.25 15 0.45 0.71 +++ *++++ +++ ++++ # peak 3748 # SUP 5.79 Upper QD1 LEU 89 - HD2 PRO 112 4.37 11 0.51 1.00 + +* ++++ +++ + # peak 3775 # SUP 3.33 QD2 LEU 93 - HD2 PRO 112 # SUP 0.82 Upper QD1 LEU 62 - HB3 PRO 112 3.91 15 0.43 0.62 +++ *++++ ++ +++++ # peak 3791 # SUP 6.81 Upper HB2 PRO 112 - HN GLU- 114 4.93 6 0.26 0.58 ++ ++ + * # peak 3807 # SUP 4.51 Upper HG2 GLU- 113 - HN GLU- 114 4.05 6 0.28 0.50 +++ * + + # peak 3817 # SUP 6.53 Upper HA PRO 109 - QB GLU- 114 3.96 6 0.20 0.47 ++ + + *+ # peak 3856 # SUP 5.37 Upper HN SER 111 - QB GLU- 114 3.31 6 0.11 0.41 ++ ++ * + # peak 3857 # SUP 7.26 Upper HN GLU- 113 - QB GLU- 114 3.81 6 0.30 0.75 ++ *+ + + # peak 3861 # SUP 5.73 HN GLY 110 - QB GLU- 114 # SUP 8.26 Upper HA PRO 109 - HG3 GLU- 114 4.49 6 0.14 0.57 ++ ++ + * # peak 3862 # SUP 3.87 Upper HN GLY 110 - HG3 GLU- 114 4.37 12 0.33 0.64 ++ +++++ + +++* # peak 3866 # SUP 6.01 HN GLU- 113 - HG3 GLU- 114 # SUP 6.89 Upper HA GLU- 114 - HN ALA 116 3.36 20 0.57 0.65 +++++++++++++++++*++ # peak 3874 # SUP 5.67 Upper HG3 GLU- 114 - QD2 LEU 118 3.36 6 0.20 0.78 +* ++ + + # peak 3876 # SUP 5.84 Upper HG2 GLU- 114 - QD2 LEU 118 3.58 6 0.13 0.52 +* ++ + + # peak 3879 # SUP 5.73 HG2 GLU- 114 - QD1 LEU 118 # SUP 2.08 Upper HB2 LEU 118 - HN GLY 121 4.42 20 0.52 0.75 ++++++++*+++++++++++ # peak 3907 # SUP 2.82 HN ALA 115 - HB2 LEU 118 # SUP 1.68 HN VAL 104 - HB2 LEU 118 # SUP 1.33 Upper HA PRO 109 - QD1 LEU 118 3.84 12 0.32 0.62 ++++ ++++ + * ++ # peak 3924 # SUP 3.01 Upper HA VAL 104 - QD2 LEU 118 3.69 16 0.49 0.75 +++++++++*+ + ++++ # peak 3938 # SUP 1.49 HA GLU- 113 - QD2 LEU 118 # SUP 3.16 HA2 GLY 110 - QD2 LEU 118 # SUP 3.08 Upper HD2 PRO 109 - QD2 LEU 118 4.05 10 0.30 0.47 + + + ++ *+ + + + # peak 3939 # SUP 5.94 Upper HG LEU 118 - HA VAL 119 4.12 18 0.58 0.80 +++ +++++++*+++ ++++ # peak 3943 # SUP 4.68 Upper HG LEU 96 - HA VAL 119 3.68 10 0.35 0.61 + + ++ ++ * + ++ # peak 3944 # SUP 2.83 HB3 ARG+ 103 - HA VAL 119 # SUP 0.02 HB3 PRO 109 - HA VAL 119 # SUP 0.23 Upper QD2 LEU 96 - HA VAL 119 5.05 6 0.18 0.48 +* + ++ + # peak 3948 # SUP 4.97 Upper HG LEU 96 - QG1 VAL 119 3.19 9 0.27 0.64 + ++ +* +++ + # peak 3952 # SUP 2.96 QG1 VAL 119 - HB2 LEU 122 # SUP 3.79 Upper QG1 VAL 119 - HB3 LEU 122 3.63 20 0.64 0.93 +++*++++++++++++++++ # peak 3953 # SUP 3.25 HG12 ILE 100 - QG1 VAL 119 # SUP 0.75 Upper HN VAL 119 - HB VAL 119 3.18 16 0.28 0.35 +++ +*++ ++++++ + ++ # peak 3967 # SUP 5.91 Upper QG1 VAL 119 - HN ASP- 120 3.67 11 0.32 0.55 +++ + ++++ ++* # peak 3970 # SUP 6.06 Upper HA LEU 122 - HN ARG+ 123 3.30 19 0.33 0.34 +++++ +*++++++++++++ # peak 3985 # SUP 7.07 Upper HB2 LEU 96 - HG3 GLN 101 4.12 8 0.14 0.38 ++ +* ++ ++ # peak 4090 # SUP 9.04 HG12 ILE 100 - HG3 GLN 101 # SUP 6.21 Upper HG3 GLN 101 - QB ALA 102 4.18 20 0.67 1.75 +++++++*++++++++++++ # peak 4091 # SUP 5.81 Upper HA ALA 102 - QG GLN 105 3.51 17 0.42 0.62 + +++++++ ++ *++++++ # peak 4095 # SUP 5.88 HA PRO 98 - HG2 GLN 101 # SUP 4.42 HG2 GLN 101 - HA ALA 102 # SUP 4.66 Upper HN LEU 96 - HG3 GLN 101 4.89 19 0.52 0.69 +++++++ +++++++*++++ # peak 4101 # SUP 8.66 Upper HG3 GLN 101 - HN ARG+ 103 4.70 19 0.44 0.56 +++++++ +++*++++++++ # peak 4102 # SUP 5.86 HN ILE 100 - HG3 GLN 101 # SUP 7.52 Upper HN GLN 101 - HG3 GLN 101 3.79 19 0.67 0.72 ++++*++ ++++++++++++ # peak 4105 # SUP 11.54 Upper HN GLN 101 - HG2 GLN 101 3.55 19 0.62 0.71 +++++*+ ++++++++++++ # peak 4109 # SUP 10.39 Upper QD TYR 52 - HB THR 56 3.94 20 0.79 0.98 +++++++++++*++++++++ # peak 44 # SUP 4.61 QD TYR 52 - HA THR 56 # SUP 3.82 QD TYR 52 - HA ALA 55 # SUP 2.28 Upper HA2 GLY 39 - HD1 TRP 72 5.06 20 0.79 0.87 +++++++++++++++++*++ # peak 53 # SUP 2.32 HA ALA 43 - HD1 TRP 72 # SUP 1.92 HA ALA 42 - HD1 TRP 72 # SUP 0.56 HA LEU 68 - HD1 TRP 72 # SUP 0.47 Upper QE TYR 52 - HN ILE 100 4.45 20 0.60 0.83 ++++++++++++*+++++++ # peak 56 # SUP 2.14 Upper QE PHE 50 - HN LEU 68 4.79 20 0.72 1.33 ++++++++++++++++++*+ # peak 77 # SUP 0.02 QE PHE 50 - HN LEU 89 # SUP 0.02 QE PHE 50 - HN ALA 116 # SUP 0.02 QE PHE 50 - HN GLN 59 # SUP 0.02 QE PHE 50 - HN GLN 101 # SUP 0.02 Upper QD PHE 47 - HN ARG+ 70 5.04 13 0.31 0.45 ++ +* ++ ++ ++ + ++ # peak 97 # SUP 2.72 Upper HA LEU 45 - QD PHE 47 4.56 16 0.44 0.57 ++++ +++ *++ +++ +++ # peak 103 # SUP 2.51 QD PHE 47 - HA ARG+ 66 # SUP 1.38 Upper HZ2 TRP 72 - HA LEU 87 4.77 20 0.51 0.65 +++++++*++++++++++++ # peak 121 # SUP 4.97 Upper QE PHE 92 - HD3 PRO 97 4.81 20 0.50 0.72 +++++*++++++++++++++ # peak 155 # SUP 2.66 Upper HZ2 TRP 72 - QB GLU- 90 4.20 20 1.15 1.38 ++++*+++++++++++++++ # peak 188 # SUP 1.52 HB3 CYS 69 - HZ2 TRP 72 # SUP 0.74 Upper HG2 GLU- 41 - HZ2 TRP 72 4.79 14 0.40 0.62 ++ ++++++++ + *++ # peak 189 # SUP 0.75 HG2 PRO 40 - HZ2 TRP 72 # SUP 0.56 HZ2 TRP 72 - HB2 LEU 89 # SUP 0.63 Upper HZ2 TRP 72 - HB3 LEU 86 4.21 20 0.52 0.67 ++++++++++++++*+++++ # peak 191 # SUP 6.32 HZ2 TRP 72 - HB3 LEU 73 # SUP 7.91 Upper HZ2 TRP 72 - QD1 LEU 86 4.40 16 0.34 0.52 ++++++++ ++ +++ ++* # peak 194 # SUP 6.42 HZ2 TRP 72 - HB3 LEU 73 # SUP 7.91 Upper HE3 TRP 72 - HB3 LEU 73 4.42 18 0.60 0.85 ++++++*+++++ ++++++ # peak 208 # SUP 7.89 QD2 LEU 68 - HE3 TRP 72 # SUP 1.55 Upper HE3 TRP 72 - QD2 LEU 73 4.59 19 0.43 0.58 ++++++*++ ++++++++++ # peak 211 # SUP 8.89 Upper HB2 TRP 72 - HZ3 TRP 72 4.31 20 0.69 0.76 ++++++*+++++++++++++ # peak 212 # SUP 4.91 Upper HB3 TRP 72 - HZ3 TRP 72 4.42 20 0.85 0.99 ++++++++++++*+++++++ # peak 214 # SUP 0.02 QB PRO 40 - HZ3 TRP 72 # SUP 0.02 Upper HZ3 TRP 72 - QD2 LEU 73 4.60 9 0.31 0.56 ++ ++* ++ ++ # peak 218 # SUP 7.54 Upper HG2 PRO 40 - HD1 TRP 72 3.71 20 0.36 0.42 +++++++++++*++++++++ # peak 221 # SUP 3.54 HG2 GLU- 41 - HD1 TRP 72 # SUP 3.59 Upper QB ALA 43 - HD1 TRP 72 3.42 20 0.61 0.72 ++++++++++++*+++++++ # peak 223 # SUP 7.03 HD1 TRP 72 - HB3 LEU 73 # SUP 7.72 Upper HD1 TRP 72 - HB3 LEU 73 4.40 11 0.31 0.39 +++ *+ +++ +++ # peak 224 # SUP 7.72 HD1 TRP 72 - QD2 LEU 86 # SUP 0.72 Upper HD1 TRP 72 - HB3 LEU 73 4.25 20 0.41 0.49 +++++++*++++++++++++ # peak 225 # SUP 7.72 HD1 TRP 72 - QD1 LEU 86 # SUP 1.81 Upper QE TYR 52 - HB3 PRO 58 3.64 14 0.28 0.46 ++ ++++++++ +*+ + # peak 232 # SUP 5.58 QE TYR 52 - QB GLU- 54 # SUP 2.63 Upper QD TYR 52 - QG2 VAL 119 4.06 9 0.26 0.41 +++ +*+ + ++ # peak 250 # SUP 1.12 Upper QD PHE 50 - QB ALA 61 3.94 13 0.29 0.45 ++++ + ++* +++++ # peak 277 # SUP 0.75 Upper HZ PHE 47 - QG1 VAL 88 4.04 20 0.41 0.60 ++++++++++++*+++++++ # peak 293 # SUP 4.95 Upper HZ PHE 47 - HG LEU 87 4.10 18 0.41 0.56 +++++++++ *+ +++++++ # peak 296 # SUP 3.69 Upper QE PHE 47 - HB3 CYS 69 4.23 13 0.26 0.48 ++ ++++ ++ *+ +++ # peak 311 # SUP 4.85 Angle PHI ARG+ 44 289.00 309.00 6 4.23 6.61 ++ + * ++ Angle PSI ARG+ 44 306.00 326.00 17 6.38 9.55 +++++++*+ ++ ++++++ Angle PSI LEU 45 308.00 328.00 12 5.76 8.82 + + ++ ++* + ++++ Angle PHI PHE 47 286.00 306.00 8 4.29 8.89 + + ++ +* + + Angle PHI HIS 51 232.00 270.00 20 12.91 15.99 +++++++++*++++++++++ Angle PSI THR 56 345.00 15.00 20 8.87 20.68 +++++++++++++++++*++ Angle PSI PRO 58 319.00 329.00 19 11.57 14.45 +++*+++++++++++++++ Angle PSI GLN 59 314.00 334.00 7 4.63 8.35 + + ++ ++ * Angle PSI GLN 71 313.00 343.00 7 4.20 6.63 * + + + + + + Angle PSI SER 79 155.00 175.00 19 8.42 14.18 +*++++++++++ +++++++ Angle PSI LYS+ 80 312.00 332.00 14 7.86 20.77 + ++++ ++ ++ ++* ++ Angle PSI GLU- 81 310.00 330.00 18 14.79 22.66 +++++*++++ + +++++++ Angle PHI GLN 82 284.00 304.00 17 8.29 19.79 ++++++++ ++ +++*+++ Angle PSI GLN 82 312.00 332.00 10 7.39 20.08 + + ++ +++* + + Angle PHI MET 83 285.00 305.00 19 11.82 15.34 +++++++++++++ +++++* Angle PSI MET 83 308.00 328.00 7 3.11 10.38 + + * + ++ + Angle PHI LEU 84 287.00 307.00 9 4.70 9.35 ++ + ++ ++ * + Angle PHI GLU- 85 285.00 305.00 20 11.94 14.86 ++++++++++++++++++*+ Angle PSI GLU- 85 306.00 326.00 13 5.98 13.86 + ++ ++++ *++ + ++ Angle PHI LEU 87 283.00 303.00 20 18.11 25.04 ++++++++++++*+++++++ Angle PHI VAL 88 282.00 302.00 20 17.68 21.14 +++++++++++*++++++++ Angle PHI LEU 89 290.00 310.00 17 8.14 12.02 + +++++++ *+++++++ + Angle PSI GLU- 90 308.00 328.00 7 4.09 8.26 ++ + + ++ * Angle PHI GLN 91 286.00 306.00 17 7.00 10.69 +++ ++++++ + +++++*+ Angle PSI GLN 91 314.00 334.00 16 6.94 10.48 ++++ + +*++++++++ + Angle PHI PHE 92 286.00 306.00 6 4.48 9.26 * ++ + ++ Angle PSI PRO 97 132.20 154.90 20 18.52 20.39 +++++++++++++++++++* Angle PSI PRO 98 314.00 332.00 20 7.20 10.21 +++++++++++++++*++++ Angle PHI GLU- 99 284.00 304.00 20 11.31 14.03 +++++*++++++++++++++ Angle PHI ILE 100 287.00 307.00 19 12.21 16.65 +++++++ *+++++++++++ Angle PHI GLN 101 289.00 309.00 10 5.13 9.64 + ++ *+ + + ++ + Angle PHI GLN 105 288.00 308.00 10 5.21 12.07 +++ +++ + + * + Angle PHI GLY 110 58.00 92.00 11 5.72 8.00 ++ +* + ++ ++++ Angle PSI PRO 112 316.00 332.00 10 5.29 9.11 ++ +++ ++ * ++ Angle PSI ALA 116 310.00 330.00 10 4.07 6.71 + ++++ + + + +* Angle PSI LEU 118 312.00 332.00 16 7.21 9.91 +++ ++++ ++++++ + *+ Angle PHI VAL 119 286.00 306.00 8 3.87 7.78 ++ *+ ++ + + Angle PSI LEU 122 305.00 3.00 11 7.15 20.52 ++ +++ + ++ * ++ 309 violated distance constraints. 38 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.27 +/- 0.05 A (0.21..0.42 A) Average heavy atom RMSD to mean : 0.75 +/- 0.07 A (0.60..0.87 A)