Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 110.40 254 176.7 1.08 84 56.5 0.59 34 442.1 21.93 2 113.75 271 185.7 1.07 75 57.0 0.66 32 413.3 23.88 3 113.91 256 179.7 1.11 82 57.5 0.63 33 459.5 23.02 4 113.97 267 182.8 1.12 90 59.7 0.58 33 417.1 23.78 5 114.29 260 182.3 1.23 82 58.7 0.62 33 428.7 25.49 6 115.20 257 178.6 1.18 95 60.9 0.55 31 431.0 25.36 7 115.45 262 185.4 1.19 89 58.0 0.62 33 419.0 23.11 8 115.97 265 184.5 1.10 84 60.2 0.62 37 410.7 21.59 9 116.38 266 185.9 1.13 85 57.9 0.66 38 446.1 24.17 10 116.87 257 184.2 1.11 84 59.5 0.59 35 457.2 21.91 11 117.21 267 187.6 1.06 90 57.3 0.65 36 449.0 22.85 12 117.24 270 187.5 1.12 78 56.3 0.63 37 462.8 22.23 13 117.54 264 187.1 1.09 85 61.5 0.65 39 465.1 21.02 14 117.55 270 188.0 1.20 88 58.9 0.57 33 408.6 20.83 15 117.96 254 185.3 1.10 90 62.3 0.56 31 445.7 24.95 16 117.99 258 188.6 1.17 78 57.2 0.55 31 429.4 26.65 17 118.00 263 185.1 1.17 90 59.3 0.54 31 417.4 25.09 18 118.52 268 188.2 1.12 85 59.6 0.61 40 442.8 22.19 19 118.64 264 185.0 1.04 88 59.5 0.68 37 444.0 22.44 20 118.82 272 186.7 1.13 84 58.3 0.66 31 430.1 23.72 Ave 116.28 263 184.7 1.13 85 58.8 0.61 34 436.0 23.31 +/- 2.11 6 3.2 0.05 5 1.6 0.04 3 17.5 1.57 Min 110.40 254 176.7 1.04 75 56.3 0.54 31 408.6 20.83 Max 118.82 272 188.6 1.23 95 62.3 0.68 40 465.1 26.65 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 ALA 61 - HN ALA 63 3.47 20 0.63 0.79 ++++*+++++++++++++++ # peak 178 # SUP 5.15 Upper HB THR 56 - HE22 GLN 64 4.55 20 0.81 0.95 ++++++*+++++++++++++ # peak 184 # SUP 0.02 HA THR 56 - HE22 GLN 64 # SUP 0.02 HA ALA 55 - HE22 GLN 64 # SUP 0.02 Upper HE1 TRP 72 - HB3 LEU 73 4.70 17 0.34 0.42 +++++++++ +*++ ++++ # peak 259 # SUP 7.32 HE1 TRP 72 - QD2 LEU 86 # SUP 2.88 Upper HG2 ARG+ 70 - HN GLN 71 4.22 19 0.33 0.39 +++++++*++++++ +++++ # peak 285 # SUP 7.25 HN GLN 71 - HB3 LEU 73 # SUP 6.49 HN GLN 71 - QE MET 83 # SUP 0.75 Upper HA GLN 82 - HN LEU 86 4.90 13 0.34 0.47 +++++* + + ++ + ++ # peak 381 # SUP 0.55 HN LEU 86 - HA LEU 89 # SUP 0.50 Upper HN GLY 57 - HE22 GLN 59 4.87 12 0.26 0.43 + +*+++ +++++ + # peak 399 # SUP 2.98 HN GLY 57 - HZ PHE 92 # SUP 1.15 Upper QE PHE 47 - HN GLU- 90 4.83 12 0.35 0.54 + ++ + +*++ + +++ # peak 402 # SUP 1.66 HH2 TRP 72 - HN GLU- 90 # SUP 0.75 HZ2 TRP 72 - HN GLU- 90 # SUP 0.75 Upper HA GLN 101 - HE22 GLN 101 5.20 13 0.35 0.67 + +* ++++++ + ++ + # peak 477 # SUP 6.93 Upper HA PRO 98 - HE22 GLN 101 5.03 12 0.33 0.49 +++ +++++ * + + + # peak 478 # SUP 3.23 HA GLU- 99 - HE22 GLN 101 # SUP 2.10 Upper QA GLY 106 - HE21 GLN 107 4.88 10 0.30 0.45 ++ +++ + +* + + # peak 506 # SUP 2.68 HA GLN 105 - HE21 GLN 107 # SUP 3.75 Upper HN GLN 107 - HD3 PRO 109 4.50 17 0.39 0.58 ++ +++++ +*++++++++ # peak 529 # SUP 2.04 Upper HN SER 111 - HN GLU- 114 4.11 20 0.46 0.50 *+++++++++++++++++++ # peak 563 # SUP 6.26 Upper HA GLU- 113 - HN ALA 117 4.45 20 0.45 0.64 ++++++++++++++*+++++ # peak 575 # SUP 3.45 HD3 PRO 58 - HN ALA 117 # SUP 1.44 Upper HN GLU- 41 - HG3 GLU- 41 3.71 9 0.22 0.48 + + +*+++ + + # peak 735 # SUP 5.51 Upper HA ILE 100 - HN VAL 104 4.06 14 0.43 0.67 +++++ +*++++ +++ # peak 737 # SUP 4.96 Upper QB GLN 71 - HN LEU 73 4.80 12 0.29 0.41 +++* + + ++ + +++ # peak 751 # SUP 2.56 HN LEU 73 - HG3 MET 83 # SUP 2.91 HG3 PRO 40 - HN LEU 73 # SUP 0.75 Upper HN PHE 50 - QD1 LEU 68 4.93 12 0.29 0.43 ++ ++ +*++++ + + # peak 778 # SUP 2.10 Upper HN TYR 52 - HG LEU 96 5.47 10 0.30 0.55 + ++ +* ++ + + + # peak 793 # SUP 1.16 Upper HN TYR 52 - HB3 PRO 97 5.50 10 0.36 0.66 ++ +*++ +++ + # peak 794 # SUP 0.98 HN TYR 52 - QB GLU- 54 # SUP 0.24 Upper HN GLY 57 - HG3 GLU- 60 4.98 6 0.20 0.42 + + * + ++ # peak 824 # SUP 5.40 Upper HG2 GLN 59 - HE22 GLN 59 3.70 20 0.41 0.45 *+++++++++++++++++++ # peak 828 # SUP 6.54 Upper HN GLN 59 - HB2 LEU 62 5.11 16 0.39 0.55 +++++++ ++ +++++*+ # 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 HE21 GLN 59 - QB ALA 63 4.62 19 0.55 0.82 ++++ +++++++++++++*+ # peak 849 # SUP 2.21 HE21 GLN 59 - QB ALA 117 # SUP 0.33 Upper HE21 GLN 59 - QD2 LEU 62 5.39 19 0.54 0.80 ++++++++ +++*+++++++ # peak 853 # SUP 2.30 Upper HE22 GLN 59 - QD1 LEU 62 5.01 6 0.33 0.72 + * ++ + + # peak 857 # SUP 5.44 Upper HN LEU 62 - HA ALA 63 4.43 19 0.38 0.47 ++*+++++++ +++++++++ # peak 876 # SUP 4.11 HD2 PRO 58 - HN LEU 62 # SUP 2.37 HN LEU 62 - HA GLN 64 # SUP 2.45 Upper HN LEU 62 - HG LEU 62 3.30 15 0.36 0.59 +++ ++++ + +++++*+ # peak 884 # SUP 8.06 Upper QB ALA 63 - HN LEU 65 4.29 14 0.33 0.52 ++* ++ ++++++++ + # peak 934 # SUP 7.43 Upper HN LEU 65 - HG LEU 65 3.67 7 0.13 0.43 + ++ + + *+ # peak 935 # SUP 8.02 Upper HB3 TRP 72 - HN ARG+ 74 5.12 20 0.54 0.63 ++++++++++++++++*+++ # peak 993 # SUP 0.02 HN ARG+ 74 - HD3 ARG+ 78 # SUP 0.02 Upper HN VAL 77 - HB3 ARG+ 78 4.21 20 0.40 0.81 ++++++++++++*+++++++ # peak 1019 # SUP 7.08 Upper HG2 GLU- 76 - HN ARG+ 78 4.83 6 0.28 0.36 + + + +* + # peak 1023 # SUP 5.67 Upper HB2 LYS+ 80 - HN GLU- 81 3.26 6 0.16 0.66 + + ++ *+ # peak 1049 # SUP 9.58 Upper HN GLU- 81 - HG3 GLU- 81 3.80 15 0.36 0.57 + ++++++++ +++ +* + # peak 1051 # SUP 7.39 HN GLU- 81 - HB2 MET 83 # SUP 4.92 Upper HN GLN 82 - QG GLN 82 3.37 7 0.15 0.52 + ++ + * + + # peak 1056 # SUP 5.34 Upper HB3 LYS+ 80 - HN GLN 82 4.41 8 0.18 0.47 ++ +* + ++ + # peak 1060 # SUP 5.51 HB3 ARG+ 78 - HN GLN 82 # SUP 4.17 HB3 LEU 73 - HN GLN 82 # SUP 4.23 Upper HG2 LYS+ 80 - HN GLN 82 4.51 7 0.35 0.86 + ++* + + + # peak 1061 # SUP 4.40 HN GLN 82 - HB3 MET 83 # SUP 4.58 HB3 LEU 73 - HN GLN 82 # SUP 4.23 Upper HN GLU- 85 - HB VAL 88 3.31 20 0.52 0.62 ++++++*+++++++++++++ # peak 1084 # SUP 5.52 HN GLU- 85 - HB2 LEU 87 # SUP 4.57 Upper HG2 GLU- 81 - HN GLU- 85 3.32 13 0.42 0.79 + *+++++++++ ++ # peak 1085 # SUP 3.87 HN GLU- 85 - HG2 GLU- 85 # SUP 5.05 Upper HB2 GLU- 81 - HN GLU- 85 3.53 11 0.32 0.57 ++ +++ ++ + ++ * # peak 1086 # SUP 2.15 QB GLN 82 - HN GLU- 85 # SUP 1.49 Upper HN LEU 86 - HB VAL 88 3.95 19 0.46 0.59 +++++++++++*++ +++++ # peak 1092 # SUP 4.71 HN LEU 86 - HB2 LEU 87 # SUP 7.77 Upper HB2 MET 83 - HN LEU 86 3.88 20 0.67 0.99 +++++++++++++++*++++ # peak 1093 # SUP 3.92 HG3 GLU- 81 - HN LEU 86 # SUP 1.25 Upper HN ALA 95 - QD1 LEU 96 4.77 20 0.56 0.81 ++++++*+++++++++++++ # peak 1113 # SUP 6.28 Upper HG LEU 89 - HN GLU- 90 4.12 6 0.22 0.80 + + * + + + # peak 1145 # SUP 6.30 Upper HN GLU- 90 - QD1 LEU 93 4.54 19 0.46 0.66 +++++++++ ++++*+++++ # peak 1148 # SUP 1.41 Upper HN GLN 91 - QD PHE 92 5.01 20 0.67 0.70 +++++*++++++++++++++ # peak 1149 # SUP 3.87 HN GLN 91 - HN LEU 96 # SUP 0.27 Upper QD2 LEU 65 - HN GLN 91 4.93 7 0.26 0.83 + ++ + * ++ # peak 1153 # SUP 5.83 Upper QG1 VAL 88 - HN GLN 91 4.16 20 0.48 0.60 ++++++++*+++++++++++ # peak 1159 # SUP 4.00 HN GLN 91 - QD1 LEU 93 # SUP 2.76 Upper HB2 LEU 89 - HN LEU 93 5.07 14 0.37 0.65 + ++ ++ +++++++* + # peak 1175 # SUP 0.63 HN LEU 93 - HB VAL 119 # SUP 0.56 HN LEU 93 - HG2 PRO 97 # SUP 1.14 Upper HN GLY 94 - QD1 LEU 96 5.10 11 0.30 0.47 + +* + ++ ++ +++ # peak 1181 # SUP 8.95 Upper HB3 LEU 93 - HE21 GLN 101 5.19 14 0.38 0.76 ++++++++*++ +++ # peak 1199 # SUP 1.56 Upper HN ARG+ 108 - HG LEU 118 4.23 20 0.61 1.05 ++*+++++++++++++++++ # peak 1248 # SUP 0.02 HB3 ARG+ 103 - HN ARG+ 108 # SUP 0.02 HB2 LEU 93 - HN ARG+ 108 # SUP 0.02 HN ARG+ 108 - HG LEU 122 # SUP 0.02 Upper QD1 LEU 65 - HN GLU- 113 5.38 20 0.48 0.68 +++++++++++*++++++++ # peak 1273 # SUP 2.07 Upper HB3 PRO 109 - HN ALA 115 3.65 20 0.37 0.44 +++++++++++++++*++++ # peak 1283 # SUP 3.75 HB3 PRO 112 - HN ALA 115 # SUP 3.47 HB3 GLU- 113 - HN ALA 115 # SUP 4.61 Upper QB ALA 115 - HN ALA 117 3.89 20 0.65 0.71 +++++++++*++++++++++ # peak 1295 # SUP 5.21 Upper HB2 LEU 118 - HN VAL 119 3.55 13 0.28 0.51 *+++++ + ++++ + + # peak 1310 # SUP 6.85 Upper QD2 LEU 118 - HN VAL 119 3.43 8 0.27 0.37 +*+ ++ + + + # peak 1313 # SUP 6.74 QD1 LEU 118 - HN VAL 119 # SUP 6.07 Upper HN GLY 121 - HB2 LEU 122 4.53 15 0.46 0.72 + ++++++*++ ++++ + # peak 1319 # SUP 4.83 Upper HN TRP 72 - QD2 LEU 73 5.17 20 0.62 0.72 +++++++*++++++++++++ # peak 1341 # SUP 9.67 Upper HB2 GLU- 41 - HG2 GLU- 41 2.42 16 0.33 0.51 ++ + +*++++++ +++++ # peak 26 # SUP 3.26 Upper HA THR 56 - HB THR 56 2.40 20 0.45 0.49 *+++++++++++++++++++ # peak 110 # SUP 3.32 Upper HA GLU- 60 - HG2 GLU- 60 3.26 14 0.51 0.79 +*+++++ + +++++ + # peak 135 # SUP 5.55 Upper HA LEU 65 - QD1 LEU 65 3.50 11 0.32 0.40 * ++ + +++ + + ++ # peak 167 # SUP 6.50 Upper HA ARG+ 66 - HD2 ARG+ 66 4.44 8 0.16 0.44 ++* ++ +++ # peak 184 # SUP 5.29 HA ARG+ 66 - HA CYS 69 # SUP 2.04 Upper HA ARG+ 70 - HD2 ARG+ 70 3.47 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 3.08 7 0.14 0.44 + + +* ++ + # peak 317 # SUP 3.94 HA LEU 84 - HG LEU 87 # SUP 3.66 Upper HA GLU- 85 - HG2 GLU- 85 3.07 13 0.35 0.70 ++++* + +++++ + + # peak 326 # SUP 3.53 Upper HB2 LEU 86 - HG LEU 86 2.58 16 0.35 0.44 +++ + +++ +++*+++++ # peak 342 # SUP 6.46 HB2 LEU 86 - HG LEU 87 # SUP 6.35 Upper HA GLU- 114 - HG2 GLU- 114 3.12 20 0.85 0.92 ++++++++++++*+++++++ # peak 504 # SUP 4.19 Upper HA LEU 118 - HG LEU 118 3.23 9 0.27 0.35 + ++ ++ ++* + # peak 528 # SUP 5.85 HA LEU 118 - HG LEU 122 # SUP 1.50 Upper HA LEU 122 - HG LEU 122 2.98 15 0.47 0.65 + ++++++*++ ++++ + # peak 563 # SUP 6.32 Upper HA THR 56 - QG2 THR 56 2.66 11 0.30 0.35 +++ + ++ + +++ * # peak 704 # SUP 3.64 HA GLU- 53 - QG2 THR 56 # SUP 5.03 Upper HA LYS+ 80 - HG3 LYS+ 80 3.50 14 0.29 0.45 ++++++++ ++++ + * # peak 730 # SUP 8.00 Upper HA LEU 45 - QD1 LEU 45 3.47 6 0.25 0.64 + + *+ ++ # peak 761 # SUP 5.98 Upper HA LEU 84 - HG LEU 84 3.27 7 0.17 0.50 + * ++ ++ + # peak 812 # SUP 3.94 Upper HA LEU 89 - QD1 LEU 89 3.39 14 0.42 0.52 + ++ ++ ++++++*+ + # peak 859 # SUP 5.27 Upper HA LEU 118 - QD1 LEU 118 3.38 20 0.44 0.61 +++++*++++++++++++++ # peak 886 # SUP 5.69 HA ARG+ 103 - QD1 LEU 118 # SUP 1.49 Upper HA LEU 122 - QD1 LEU 122 3.23 20 0.57 0.63 ++++++++++++++++*+++ # peak 933 # SUP 5.35 QD1 LEU 122 - HA ARG+ 123 # SUP 5.25 Upper HA ARG+ 66 - HD3 ARG+ 66 4.70 12 0.43 0.77 + ++++*+ +++++ # peak 1292 # SUP 5.29 Upper HA GLU- 60 - HG3 GLU- 60 3.10 6 0.12 0.42 + ++* + + # peak 1324 # SUP 5.44 HA GLU- 67 - HG2 GLU- 67 # SUP 4.92 Upper HA GLU- 85 - HG3 GLU- 85 3.41 10 0.26 0.82 + + ++++++*+ # peak 1389 # SUP 2.76 Upper QB ALA 117 - HB2 ASP- 120 4.11 13 0.34 0.51 +++ + + ++ *++++ + # peak 1490 # SUP 4.00 Upper HA2 GLY 39 - QB PRO 40 4.81 15 0.29 0.38 ++ ++++++++++*+ + # peak 1511 # SUP 5.98 HA2 GLY 39 - HB3 TRP 72 # SUP 0.72 Upper HA ASP- 37 - QG PRO 38 3.53 20 0.45 0.47 ++*+++++++++++++++++ # peak 1522 # SUP 4.38 Upper QB ALA 43 - HG LEU 68 3.59 12 0.37 0.91 ++* ++ ++ + ++ ++ # peak 1528 # SUP 0.75 QG PRO 38 - QB ALA 43 # SUP 0.24 QG ARG+ 66 - HG LEU 68 # SUP 1.99 QG ARG+ 48 - HG LEU 68 # SUP 0.38 Upper HN GLY 39 - HD2 PRO 40 4.37 18 0.46 0.52 ++ +++++*+++++++++ + # peak 1561 # SUP 4.36 Upper HA ALA 102 - QQG VAL 104 3.98 19 0.43 0.56 ++++*+++++++++ +++++ # peak 1586 # SUP 8.21 HA ALA 102 - QD1 LEU 122 # SUP 1.81 Upper QB ALA 61 - HG LEU 65 3.94 7 0.38 1.23 + +* + + ++ # peak 1599 # SUP 4.28 Upper HG3 GLU- 60 - QB ALA 61 3.82 14 0.41 0.77 ++ + + *+++++++ ++ # peak 1606 # SUP 4.51 QB ALA 61 - HB VAL 88 # SUP 0.36 Upper QG GLU- 53 - QB ALA 61 3.34 12 0.26 0.44 *++ ++++ ++ ++ + # peak 1607 # SUP 2.49 HB2 GLU- 60 - QB ALA 61 # SUP 5.40 QB ALA 61 - HB3 GLN 64 # SUP 1.95 Upper QG GLU- 99 - QG2 ILE 100 3.76 6 0.29 0.72 + *+ ++ + # peak 1613 # SUP 6.71 QG2 ILE 100 - QG GLU- 125 # SUP 0.17 Upper HA PRO 40 - QB ALA 43 3.19 12 0.32 0.64 ++++ ++ ++ + + + * # peak 1631 # SUP 0.75 Upper HA MET 83 - QE MET 83 3.33 20 0.60 0.75 +*++++++++++++++++++ # peak 1640 # SUP 6.08 Upper HB2 SER 79 - QE MET 83 4.10 8 0.22 0.39 +++ + + * ++ # peak 1644 # SUP 3.12 HA SER 79 - QE MET 83 # SUP 2.81 Upper HN GLU- 81 - QE MET 83 4.39 19 0.55 0.75 +++++++ +++++++*++++ # peak 1649 # SUP 6.27 Upper QE TYR 52 - QB ALA 61 3.15 20 0.74 1.08 ++++++*+++++++++++++ # peak 1664 # SUP 4.24 Upper HN GLU- 60 - QB ALA 61 3.78 7 0.32 0.46 + + +++ + * # peak 1671 # SUP 7.24 Upper HN ALA 116 - QB ALA 117 3.56 20 0.41 0.50 ++++++++++++++++*+++ # peak 1693 # SUP 2.43 Upper QB ALA 63 - HN LEU 65 3.74 20 0.54 0.64 ++++++++++*+++++++++ # peak 1698 # SUP 7.43 QB ALA 63 - HN ARG+ 66 # SUP 2.95 Upper QG GLU- 53 - QB ALA 55 3.28 20 0.63 0.70 ++++++++++++*+++++++ # peak 1710 # SUP 6.53 Upper HB2 PHE 50 - QB ALA 95 4.39 11 0.29 0.67 ++ ++ ++ *+ + + + # peak 1714 # SUP 5.21 Upper HA1 GLY 94 - QB ALA 95 4.07 20 0.48 0.67 +++++++++++++*++++++ # peak 1715 # SUP 4.49 QB ALA 95 - HD2 PRO 97 # SUP 3.45 Upper HN GLY 94 - QB ALA 95 3.80 18 0.39 0.54 ++++++*++++++ + ++++ # peak 1725 # SUP 5.78 Upper HN LEU 93 - QB ALA 95 4.58 10 0.30 0.45 + + + +* ++ +++ # peak 1726 # SUP 7.46 HE1 HIS 51 - QB ALA 95 # SUP 4.15 Upper QG2 VAL 77 - HB3 ARG+ 78 3.16 20 0.54 0.63 ++++++++++++*+++++++ # 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 3.37 20 0.38 0.61 ++++++++++*+++++++++ # peak 1731 # SUP 5.89 QG PRO 75 - QG2 VAL 77 # SUP 4.75 Upper HD2 PRO 75 - QG2 VAL 77 4.60 20 0.53 0.75 +*++++++++++++++++++ # peak 1735 # SUP 4.90 QG2 VAL 77 - HB3 SER 79 # SUP 3.09 Upper HA GLU- 76 - QG2 VAL 77 4.02 20 0.49 0.53 *+++++++++++++++++++ # peak 1736 # SUP 6.90 Upper HD3 PRO 58 - QG2 VAL 119 3.59 6 0.18 0.35 + + *+ ++ # peak 1758 # SUP 3.58 Upper QG2 THR 56 - HE21 GLN 64 3.43 14 0.36 0.52 +*+++ + ++++ +++ + # peak 1772 # SUP 2.43 Upper HA LEU 73 - QD2 LEU 73 3.13 20 0.42 0.47 +++++++++++++*++++++ # peak 1783 # SUP 9.30 Upper QD2 LEU 73 - HA LEU 86 4.88 20 0.70 0.82 ++++*+++++++++++++++ # peak 1785 # SUP 5.32 Upper HN LEU 73 - QD2 LEU 73 3.67 18 0.35 0.40 + +++++*+ ++++++++++ # peak 1789 # SUP 11.23 Upper HN GLN 101 - QB ALA 102 3.75 7 0.23 0.68 ++ + + + *+ # peak 1793 # SUP 0.02 QB ALA 102 - HN GLY 127 # SUP 0.02 QB ALA 42 - HN LEU 68 # SUP 0.02 Upper QB ALA 43 - HG3 ARG+ 44 4.87 10 0.32 0.79 +* ++ + ++ ++ + # peak 1824 # SUP 5.85 HG3 ARG+ 44 - HG LEU 45 # SUP 5.94 Upper HA ARG+ 44 - HZ PHE 47 4.85 15 0.41 0.74 + + +++*++++ ++++ + # peak 1842 # SUP 4.88 HA ARG+ 44 - HD1 TRP 72 # SUP 1.67 Upper HA LEU 62 - QD PHE 92 4.45 12 0.33 0.48 * +++++ + ++ + ++ # peak 1852 # SUP 5.40 HA LEU 62 - HZ PHE 92 # SUP 4.10 Upper HA GLN 59 - HB3 LEU 62 3.75 20 0.55 0.69 ++++++++++++++*+++++ # peak 1873 # SUP 3.96 HB3 LEU 62 - HA LEU 89 # SUP 0.75 HB3 LEU 62 - HA PRO 112 # SUP 2.25 Upper HA LEU 86 - HB3 LEU 89 4.21 10 0.23 0.55 +++ ++ ++ +*+ # peak 1886 # SUP 2.72 Upper HA LEU 86 - HB2 LEU 89 4.20 10 0.22 0.52 + + *+++++++ # peak 1888 # SUP 2.25 Upper HG LEU 73 - QE MET 83 3.81 20 0.70 0.99 +++++++*++++++++++++ # peak 1912 # SUP 2.91 HG LEU 73 - HB2 LEU 86 # SUP 1.49 HG LEU 73 - QB LEU 84 # SUP 1.70 HG LEU 73 - HB3 ARG+ 74 # SUP 3.80 HG LEU 73 - HG LEU 86 # SUP 1.41 Upper HG2 GLU- 41 - HG LEU 73 4.71 20 0.59 0.87 +++++++++++++++++++* # peak 1913 # SUP 1.16 HG2 PRO 40 - HG LEU 73 # SUP 0.65 Upper QD1 LEU 73 - HA MET 83 4.28 19 0.66 0.82 +++++++ ++++*+++++++ # peak 1924 # SUP 8.11 Upper HA GLU- 99 - QG2 ILE 100 4.24 17 0.56 0.93 +++ +++++*+++++ +++ # peak 2034 # SUP 5.58 HA GLU- 99 - QD1 ILE 100 # SUP 5.96 Upper QG GLU- 53 - HA GLU- 54 4.84 20 0.52 0.62 +++++++++++++*++++++ # peak 2085 # SUP 6.61 QG GLU- 53 - HD2 PRO 97 # SUP 1.97 QG GLU- 53 - HD3 PRO 58 # SUP 2.41 Upper HB2 HIS 51 - QG GLU- 53 4.69 20 0.41 0.47 +++++++++++++*++++++ # peak 2086 # SUP 2.90 Upper HB3 GLU- 53 - HB THR 56 4.27 20 0.49 0.59 +++++++++++*++++++++ # peak 2101 # SUP 4.55 Upper HA GLU- 54 - QB ALA 55 4.32 20 0.60 0.60 +++++*++++++++++++++ # peak 2113 # SUP 6.38 Upper HA GLU- 54 - HA ALA 55 4.43 20 0.32 0.34 +++++++++++*++++++++ # peak 2117 # SUP 5.27 Upper QD TYR 52 - HD3 PRO 58 4.43 20 0.53 0.70 +++++++++++++*++++++ # peak 2161 # SUP 2.73 Upper QD TYR 52 - QG GLU- 54 4.09 6 0.29 0.34 + ++ * + + # peak 2191 # SUP 3.13 Upper HA GLN 59 - HG2 GLN 59 3.33 20 0.60 0.80 +++++++++++*++++++++ # peak 2204 # SUP 5.98 Upper HG2 GLN 59 - QD1 LEU 62 4.50 19 0.40 0.67 *++++++++++ ++++++++ # peak 2208 # SUP 4.17 Upper HA GLN 59 - HN ALA 63 4.20 6 0.28 0.42 + * + ++ + # peak 2216 # SUP 6.78 HA GLN 59 - HN ALA 117 # SUP 1.89 Upper HG2 GLN 59 - HN GLU- 60 4.02 17 0.62 0.84 ++++++++ ++ +*+++++ # peak 2224 # SUP 6.75 Upper HB3 GLU- 60 - QB ALA 63 3.41 12 0.34 0.49 + +*+++ + +++++ # peak 2234 # SUP 4.31 Upper HN GLU- 60 - HG3 GLU- 60 3.79 14 0.33 0.43 *+ ++ + +++++++ ++ # peak 2239 # SUP 7.17 Upper HG2 GLU- 60 - HN LEU 62 4.83 13 0.29 0.49 +*+++++ + +++ + + # peak 2244 # SUP 5.88 HG2 GLU- 60 - HN GLN 64 # SUP 2.29 Upper HN GLU- 60 - HG2 GLU- 60 3.71 19 0.56 0.75 ++++++++++ ++++++++* # peak 2245 # SUP 6.87 Upper HN GLU- 60 - HA ALA 61 4.24 19 0.42 0.53 *+ +++++++++++++++++ # peak 2256 # SUP 4.95 HN GLN 105 - HA GLN 107 # SUP 2.67 HN GLN 105 - HA ARG+ 108 # SUP 1.62 Upper HB2 LEU 62 - HN ALA 116 4.87 17 0.47 0.70 ++++++++ ++ ++++++* # peak 2295 # SUP 1.50 HN GLN 59 - HB2 LEU 62 # SUP 3.39 HB2 LEU 62 - HN LEU 89 # SUP 0.75 Upper HG LEU 62 - HN ALA 63 4.58 15 0.37 0.61 +++ ++++ + +++++*+ # peak 2299 # SUP 7.15 HG LEU 62 - HN ALA 117 # SUP 0.75 Upper HA ALA 61 - HB2 GLN 64 3.91 18 0.45 0.82 ++*+++++++ +++ +++++ # peak 2330 # SUP 3.93 Upper HA ALA 61 - HB3 GLN 64 3.57 19 0.49 0.68 ++ +++++++++++++++*+ # peak 2332 # SUP 4.29 HB THR 56 - HB2 GLU- 60 # SUP 4.53 HB2 GLU- 60 - HA ALA 61 # SUP 4.35 HB THR 56 - HB3 GLN 64 # SUP 0.45 Upper HB3 GLN 64 - HN LEU 65 3.36 19 0.52 0.64 ++ +*+++++++++++++++ # peak 2348 # SUP 8.91 HN LEU 65 - QB GLU- 67 # SUP 2.42 Upper QD2 LEU 62 - QD2 LEU 65 3.55 13 0.28 0.62 + + + +++*+++ + ++ # peak 2374 # SUP 9.27 Upper HN GLN 64 - HB2 LEU 65 4.99 6 0.25 0.45 + * ++ + + # peak 2389 # SUP 8.18 HN LEU 62 - HB2 LEU 65 # SUP 4.75 HB2 LEU 65 - HN LEU 93 # SUP 1.36 Upper HN GLN 64 - HG LEU 65 5.05 7 0.14 0.50 + ++ + * ++ # peak 2392 # SUP 8.26 HN LEU 62 - HG LEU 65 # SUP 5.88 HG LEU 65 - HN LEU 93 # SUP 0.65 Upper QD PHE 47 - QD1 LEU 65 3.90 18 0.47 0.65 ++ ++++++++*++ +++++ # peak 2398 # SUP 5.69 Upper QD2 LEU 65 - QD PHE 92 3.87 17 0.50 0.80 +++ +* ++++++++++ ++ # peak 2402 # SUP 5.93 QD2 LEU 65 - HN LEU 96 # SUP 0.73 Upper QG ARG+ 66 - QG1 VAL 88 4.30 7 0.29 0.44 + + ++ + + * # peak 2412 # SUP 4.52 Upper HE22 GLN 64 - HD3 ARG+ 66 5.12 20 0.50 0.70 ++*+++++++++++++++++ # peak 2433 # SUP 1.27 Upper HE22 GLN 64 - HD2 ARG+ 66 5.28 19 0.45 0.69 ++ +++++++*+++++++++ # peak 2435 # SUP 1.27 Upper HA GLN 64 - HG3 GLU- 67 4.12 15 0.40 0.64 *+ ++ +++++++++ ++ # peak 2453 # SUP 2.66 Upper QG ARG+ 66 - HG2 GLU- 67 4.32 8 0.30 0.48 + ++++ * ++ # peak 2456 # SUP 5.98 Upper QG ARG+ 66 - HG3 GLU- 67 4.67 19 0.57 0.69 ++ +++++++++*+++++++ # peak 2459 # SUP 5.61 Upper HG2 GLN 64 - QD1 LEU 68 4.44 12 0.30 0.42 + + + +* ++ +++ ++ # peak 2497 # SUP 2.16 QD1 LEU 68 - HG2 GLN 71 # SUP 1.73 Upper HG3 GLN 64 - QD1 LEU 68 4.47 9 0.28 0.55 +* + + +++++ # peak 2499 # SUP 2.13 QD1 LEU 68 - HB3 CYS 69 # SUP 4.06 Upper QD2 LEU 68 - HG2 GLN 71 4.07 8 0.24 0.52 ++ +++ +* + # peak 2507 # SUP 6.20 Upper HN GLU- 67 - HG LEU 68 4.97 16 0.51 0.74 ++ +++ +++++++++ +* # peak 2527 # SUP 5.73 QE PHE 47 - HG LEU 68 # SUP 3.09 Upper HN LEU 68 - HG LEU 68 3.76 8 0.25 0.41 + + ++*+++ # peak 2528 # SUP 7.94 Upper QD PHE 47 - QD2 LEU 68 4.24 15 0.36 0.51 ++ +++ +++++++ + +* # peak 2530 # SUP 9.97 Upper QE PHE 47 - QD2 LEU 68 4.17 20 0.50 0.87 ++++++*+++++++++++++ # peak 2531 # SUP 7.98 HN GLU- 67 - QD2 LEU 68 # SUP 7.18 QD2 LEU 68 - HN TRP 72 # SUP 2.96 Upper HN ARG+ 46 - QD2 LEU 68 4.40 18 0.48 0.62 ++ +++++++++++++++* # peak 2532 # SUP 4.27 Upper HA CYS 69 - HD1 TRP 72 4.18 20 0.80 1.06 +++++++++++++++++++* # peak 2537 # SUP 3.73 Upper QD PHE 47 - HB2 CYS 69 4.62 13 0.38 1.01 +++ ++ + +++*++ + # peak 2547 # SUP 5.27 Upper HA CYS 69 - HB3 LEU 73 3.77 20 0.76 1.12 +++++++++++++++++++* # peak 2555 # SUP 9.52 Upper HB2 CYS 69 - HB3 LEU 73 4.07 7 0.24 0.67 * +++ + ++ # peak 2564 # SUP 2.74 HB2 CYS 69 - QG1 VAL 88 # SUP 0.84 Upper HD2 ARG+ 70 - QD1 LEU 84 4.15 10 0.30 0.45 * +++++ + ++ + # peak 2570 # SUP 5.45 HD2 ARG+ 70 - HB3 LEU 73 # SUP 3.82 Upper HB2 GLU- 53 - QG2 THR 56 3.89 13 0.32 0.38 *++++ + + +++ +++ # peak 2582 # SUP 6.82 QB ARG+ 70 - HB3 LEU 73 # SUP 5.06 Upper HD2 ARG+ 70 - HD2 PRO 75 4.29 20 0.70 0.82 +++++++++++*++++++++ # peak 2592 # SUP 2.25 HD2 ARG+ 70 - HA GLN 71 # SUP 4.34 Upper HN ARG+ 66 - HD3 ARG+ 70 5.05 8 0.27 0.41 +++ +* ++ + # peak 2598 # SUP 2.29 HN LEU 65 - HD3 ARG+ 70 # SUP 0.23 Upper HG3 GLN 71 - QG ARG+ 74 3.90 20 0.65 1.18 ++++++*+++++++++++++ # peak 2616 # SUP 1.07 HB3 LEU 73 - QG GLN 82 # SUP 2.21 HG3 GLN 71 - HB3 LEU 73 # SUP 4.12 Upper HB3 ARG+ 74 - HD2 PRO 75 3.57 13 0.28 0.44 +++ ++ +*++ + ++ + # peak 2684 # SUP 5.98 HD2 PRO 75 - HG LEU 84 # SUP 0.75 Upper QB PRO 75 - HB2 LYS+ 80 2.85 20 0.54 0.84 ++++++++*+++++++++++ # peak 2696 # SUP 0.02 QB ARG+ 66 - QB PRO 75 # SUP 0.02 Upper HD3 PRO 97 - QD1 ILE 100 3.16 12 0.37 0.89 ++ + + +++ ++++ * # peak 2728 # SUP 7.13 QD1 ILE 100 - QD ARG+ 103 # SUP 2.73 Upper HD2 PRO 97 - QD1 ILE 100 3.40 17 0.59 0.94 ++ ++ + ++++++*+++++ # peak 2731 # SUP 5.97 HD3 PRO 58 - QD1 ILE 100 # SUP 0.61 QD1 ILE 100 - HD2 PRO 126 # SUP 0.27 HD3 PRO 98 - QD1 ILE 100 # SUP 3.68 Upper HA GLU- 76 - HG2 GLU- 76 3.26 16 0.31 0.40 ++++++++*+++ ++++ # peak 2744 # SUP 4.86 Upper QD PHE 47 - QG1 VAL 88 4.44 20 0.65 0.95 ++++++++*+++++++++++ # peak 2761 # SUP 2.00 Upper QG1 VAL 77 - HN ARG+ 78 3.68 20 0.54 0.58 ++++++++++++*+++++++ # peak 2764 # SUP 9.30 HN LEU 84 - QG1 VAL 88 # SUP 1.90 Upper HN VAL 77 - HG3 ARG+ 78 5.15 18 0.37 0.49 +++++++++++ +*+++++ # peak 2832 # SUP 7.34 Upper QD LYS+ 80 - QD1 LEU 84 4.26 10 0.26 0.61 +* +++ + + ++ + # peak 2853 # SUP 3.19 Upper HB3 LYS+ 80 - QD LYS+ 80 3.23 10 0.25 0.42 ++ +++ ++ *+ + # peak 2878 # SUP 7.98 Upper QB PRO 75 - QD LYS+ 80 3.67 8 0.19 0.54 ++ *++ ++ + # peak 2879 # SUP 1.50 QD LYS+ 80 - QB GLU- 85 # SUP 0.24 Upper HA GLU- 81 - HG2 GLU- 81 3.39 15 0.29 0.40 + ++++++++*+++ + + # peak 2906 # SUP 4.97 Upper QD1 LEU 73 - QB LEU 84 4.09 11 0.38 0.66 + +++ +++ + + *+ # peak 2939 # SUP 5.96 HB3 LEU 73 - QB LEU 84 # SUP 7.77 Upper HB3 LEU 73 - HG2 MET 83 4.45 19 0.44 0.62 +++++++ +++++++++++* # peak 2961 # SUP 8.28 Upper HB3 MET 83 - HA LEU 84 4.24 13 0.29 0.51 + ++ ++ +++ +++ *+ # peak 2990 # SUP 4.95 HA LYS+ 80 - HB3 MET 83 # SUP 3.18 Upper QD1 LEU 73 - HG LEU 84 3.63 14 0.54 1.12 + + +++++*+ +++++ # peak 2993 # SUP 3.83 HB3 LEU 73 - HG LEU 84 # SUP 6.37 Upper HB2 MET 83 - QB LEU 84 3.83 15 0.32 0.83 + ++++++*+++ + ++ + # peak 3000 # SUP 6.71 HG3 GLU- 81 - QB LEU 84 # SUP 0.75 Upper HD2 PRO 75 - QD1 LEU 84 3.35 19 0.54 0.81 +*++++++++++++++ +++ # peak 3006 # SUP 3.65 Upper HA PRO 75 - QD1 LEU 84 3.69 7 0.23 0.54 +* ++ + + + # peak 3007 # SUP 4.98 Upper QB LEU 84 - HN LEU 86 3.61 20 0.59 0.63 +++++++++++*++++++++ # peak 3009 # SUP 7.20 Upper QB LEU 84 - HN LEU 87 4.05 20 0.58 0.77 +++++++*++++++++++++ # peak 3011 # SUP 6.54 Upper QD1 LEU 84 - HN LEU 86 4.27 16 0.34 0.49 + + +++ + +++++++++* # peak 3023 # SUP 5.03 HD1 TRP 72 - QD1 LEU 84 # SUP 2.27 Upper HG2 GLU- 81 - QD1 LEU 84 4.02 14 0.37 0.56 +++++++ ++ ++++ * # peak 3029 # SUP 3.24 HG2 GLU- 85 - QD2 LEU 89 # SUP 0.11 HG2 GLU- 85 - QD1 LEU 87 # SUP 2.08 QD1 LEU 84 - HG2 GLU- 85 # SUP 3.56 Upper QB GLU- 85 - QG1 VAL 88 4.28 10 0.35 0.71 + ++++ + + + +* # peak 3033 # SUP 1.29 HB3 LEU 73 - QB GLU- 85 # SUP 1.07 QB GLU- 85 - QD1 LEU 93 # SUP 0.28 Upper HN GLU- 85 - HG3 GLU- 85 3.65 9 0.23 0.61 +++ ++ *+ + + # peak 3037 # SUP 0.02 HN GLN 82 - HG3 GLU- 85 # SUP 0.02 HG3 GLU- 85 - HN GLU- 114 # SUP 0.02 Upper QD2 LEU 73 - QD1 LEU 84 3.24 6 0.20 0.52 + ++ + *+ # peak 3067 # SUP 9.84 Upper HZ2 TRP 72 - HB2 LEU 86 4.67 12 0.39 0.70 ++* ++ + +++++ + # peak 3074 # SUP 5.45 HH2 TRP 72 - HB2 LEU 86 # SUP 5.59 Upper HA LEU 84 - QD2 LEU 87 3.80 7 0.23 0.57 *++ ++ ++ # peak 3124 # SUP 5.58 Upper QB LEU 84 - HA VAL 88 4.13 20 0.60 0.70 ++++++*+++++++++++++ # peak 3138 # SUP 2.80 HA VAL 88 - HG LEU 89 # SUP 4.97 HB2 LEU 62 - HA VAL 88 # SUP 0.83 Upper HA CYS 69 - QG2 VAL 88 3.76 8 0.33 0.70 +++ ++ +*+ # peak 3150 # SUP 2.70 HD2 ARG+ 66 - QG2 VAL 88 # SUP 3.00 QG2 VAL 88 - HB2 PHE 92 # SUP 1.34 Upper HB3 LEU 89 - QD2 LEU 89 2.79 10 0.22 0.40 + + +++++++* # peak 3184 # SUP 5.60 Upper HN LEU 89 - QD1 LEU 89 3.90 15 0.32 0.39 + ++ ++++++ ++ +*++ # peak 3196 # SUP 7.28 Upper HG LEU 89 - QD2 LEU 93 3.49 13 0.41 1.02 ++++ + ++++ ++ + * # peak 3266 # SUP 1.87 QD2 LEU 93 - HG3 PRO 109 # SUP 1.47 Upper QD1 LEU 93 - HD3 PRO 109 3.81 15 0.37 0.53 ++++ ++ ++++ + ++*+ # peak 3275 # SUP 1.88 Upper QD2 LEU 93 - HD3 PRO 109 3.88 20 0.74 1.00 +++++++++++*++++++++ # peak 3276 # SUP 1.53 Upper QD1 LEU 93 - HA PRO 112 3.54 16 0.40 0.71 *+++++ ++++ ++++++ # peak 3279 # SUP 1.93 QD1 LEU 93 - HA GLN 105 # SUP 2.37 HA PHE 92 - QD1 LEU 93 # SUP 5.55 Upper QD PHE 92 - HG LEU 93 4.29 7 0.22 0.46 *+ + ++ + + # peak 3284 # SUP 6.55 HG LEU 93 - HN LEU 96 # SUP 3.48 Upper HN LEU 93 - HG LEU 93 3.48 14 0.50 0.88 *+ +++++ +++ ++++ # peak 3285 # SUP 9.31 Upper HG LEU 93 - HN GLY 94 4.39 13 0.24 0.40 + ++++* +++ ++++ # peak 3286 # SUP 7.51 QG PRO 75 - HN VAL 77 # SUP 3.25 Upper QD2 LEU 93 - HA LEU 96 4.20 20 0.74 0.94 ++++*+++++++++++++++ # peak 3288 # SUP 2.24 QD2 LEU 93 - HA GLU- 114 # SUP 0.89 HA TYR 52 - QD2 LEU 93 # SUP 0.36 Upper QD2 LEU 93 - HN GLN 105 4.49 20 0.48 0.64 ++++++++*+++++++++++ # peak 3295 # SUP 2.61 Upper QD1 LEU 93 - HN GLY 94 4.31 19 0.37 0.43 +++++*+++ ++++++++++ # peak 3298 # SUP 7.23 Upper QD1 LEU 93 - HN GLN 105 4.75 20 0.61 1.10 +++++++++++++*++++++ # peak 3301 # SUP 3.09 Upper HN LEU 93 - HA1 GLY 94 4.58 20 0.62 0.73 ++*+++++++++++++++++ # peak 3309 # SUP 5.94 Upper HA LEU 93 - HG LEU 96 3.98 8 0.16 0.47 + * + ++ + + + # peak 3330 # SUP 3.98 Upper HA1 GLY 94 - HB2 LEU 96 4.39 12 0.32 0.48 + + ++++ + ++++* # peak 3340 # SUP 1.18 HA2 GLY 94 - HB2 LEU 96 # SUP 1.50 HB2 LEU 96 - HA VAL 104 # SUP 0.75 Upper QD2 LEU 96 - HN VAL 119 4.91 15 0.37 0.54 ++ + + ++++++++ +*+ # peak 3351 # SUP 3.87 HN GLN 91 - QD2 LEU 96 # SUP 1.32 Upper HN LEU 96 - HG LEU 96 3.58 8 0.25 0.66 + * + ++ + + + # peak 3360 # SUP 7.25 QD PHE 92 - HG LEU 96 # SUP 3.15 Upper HN GLY 94 - HA LEU 96 5.50 20 0.67 0.84 ++*+++++++++++++++++ # peak 3368 # SUP 0.02 HN ALA 61 - HA LEU 96 # SUP 0.02 Upper HN LEU 93 - HA LEU 96 5.33 20 0.52 0.66 +++++++++++++*++++++ # peak 3369 # SUP 3.21 HA LEU 96 - HN ALA 102 # SUP 3.46 Upper HB2 PRO 97 - QD1 ILE 100 3.89 16 0.51 0.74 ++ + + +++*++++++++ # peak 3396 # SUP 5.93 HB2 PRO 97 - QG2 ILE 100 # SUP 8.16 Upper HA PRO 98 - HE21 GLN 101 4.61 13 0.34 0.53 ++ +++++ +++* + + # peak 3436 # SUP 4.18 Upper HA PRO 98 - HN GLN 101 3.77 17 0.39 0.51 ++*++++ +++++ + ++++ # peak 3438 # SUP 6.48 Upper QD1 LEU 96 - HG12 ILE 100 4.32 15 0.38 0.79 ++ + + ++++++++ +*+ # peak 3468 # SUP 11.31 Upper QD1 LEU 96 - HG13 ILE 100 4.84 10 0.35 0.68 + + ++++++ +* # peak 3470 # SUP 9.92 Upper QB GLU- 99 - HG12 ILE 100 3.39 16 0.45 0.71 ++ ++ + +++++*++ +++ # peak 3476 # SUP 5.90 HB3 PRO 97 - HG12 ILE 100 # SUP 4.74 HG12 ILE 100 - HB2 GLN 101 # SUP 6.60 HG12 ILE 100 - HG3 GLN 101 # SUP 6.27 HB3 PRO 58 - HG12 ILE 100 # SUP 0.52 Upper QD TYR 52 - QD1 ILE 100 3.98 8 0.29 0.77 + ++ ++++* # peak 3486 # SUP 1.26 Upper QD1 ILE 100 - HN GLN 101 4.17 15 0.36 0.54 ++ + + +++++*++ +++ # peak 3489 # SUP 10.21 Upper HN ILE 100 - HG12 ILE 100 3.50 6 0.23 0.74 ++++ + * # peak 3492 # SUP 9.53 Upper HG12 ILE 100 - HN GLN 101 4.13 19 0.59 0.96 +++++++*++++++ +++++ # peak 3493 # SUP 9.68 Upper HN LEU 96 - HA GLN 101 5.04 6 0.29 0.60 + + * + + + # peak 3521 # SUP 8.23 Upper HN ILE 100 - HB2 GLN 101 3.80 16 0.40 0.60 +++++*+ ++ ++ + ++++ # peak 3532 # SUP 7.80 HB2 GLN 101 - HN ARG+ 103 # SUP 5.35 Upper QD ARG+ 103 - HN VAL 104 4.15 11 0.36 0.74 + + +++ +++*+ + # peak 3561 # SUP 6.51 QD ARG+ 103 - HN GLY 121 # SUP 1.11 Upper HN ARG+ 103 - HA VAL 104 4.81 18 0.36 0.43 +++++++*++++++ ++++ # peak 3572 # SUP 6.13 Upper QQG VAL 104 - HB3 LEU 118 3.13 11 0.29 0.58 ++ +* + + +++ ++ # peak 3593 # SUP 1.50 QB ALA 102 - QQG VAL 104 # SUP 9.03 Upper QQG VAL 104 - QB GLN 105 3.01 7 0.37 0.75 + + +++*+ # peak 3595 # SUP 4.68 Upper HN VAL 104 - QB GLN 105 3.96 8 0.37 0.99 + *+ + + + ++ # peak 3604 # SUP 3.97 Upper QG GLN 105 - QA GLY 106 4.63 12 0.31 0.52 ++++ + ++*+ +++ # peak 3606 # SUP 2.86 HG2 GLN 101 - QA GLY 106 # SUP 0.46 Upper QA GLY 121 - HB3 LEU 122 4.98 20 0.61 0.66 +++++++++++*++++++++ # peak 3608 # SUP 4.85 Upper HG3 GLN 64 - HE21 GLN 64 3.55 19 0.37 0.45 ++++++++++ ++++++++* # peak 3627 # SUP 5.88 Upper HB3 ARG+ 108 - HD3 ARG+ 108 3.51 7 0.19 0.35 + +* +++ + # peak 3641 # SUP 4.00 Upper HB2 ARG+ 108 - HD2 ARG+ 108 3.39 11 0.27 0.44 + ++ ++++ + +* + # peak 3644 # SUP 4.41 Upper HN VAL 104 - HD3 ARG+ 108 4.62 19 0.63 0.90 +++++++++++++ ++*+++ # peak 3653 # SUP 2.61 Upper HN VAL 104 - HD2 ARG+ 108 4.35 20 0.72 0.99 +++++++++++++++*++++ # peak 3656 # SUP 2.31 Upper HB3 PRO 109 - QB ALA 115 3.75 11 0.28 0.35 + ++ ++ ++++ + * # peak 3686 # SUP 6.17 Upper HA PRO 109 - HN GLY 110 3.08 20 0.36 0.42 ++*+++++++++++++++++ # peak 3693 # SUP 7.41 Upper HA PRO 109 - HA2 GLY 110 3.90 20 0.55 0.57 ++*+++++++++++++++++ # peak 3711 # SUP 6.08 Upper HB3 SER 111 - HD2 PRO 112 3.71 17 0.31 0.43 ++++ +++++*++++++ + # peak 3733 # SUP 6.27 Upper HB2 LEU 89 - HA PRO 112 4.53 6 0.17 0.57 + ++ + *+ # peak 3741 # SUP 2.78 HA PRO 112 - HG3 GLU- 114 # SUP 3.07 Upper QD1 LEU 62 - HG3 PRO 112 4.26 15 0.48 0.69 *++ ++++ + +++++++ # peak 3748 # SUP 7.02 Upper QD1 LEU 89 - HD2 PRO 112 4.38 20 0.61 0.85 *+++++++++++++++++++ # peak 3775 # SUP 3.35 QD2 LEU 93 - HD2 PRO 112 # SUP 0.75 Upper QD1 LEU 62 - HB3 PRO 112 3.92 15 0.47 0.66 +++ ++++ + ++++++* # peak 3791 # SUP 7.08 Upper HG3 GLU- 113 - HN GLU- 114 4.11 19 0.38 0.45 ++ +++++++*+++++++++ # peak 3819 # SUP 6.66 Upper QB ALA 63 - HG2 GLU- 113 4.51 20 0.52 0.66 ++++++++++*+++++++++ # peak 3841 # SUP 1.82 Upper HN SER 111 - QB GLU- 114 3.32 20 0.46 0.74 ++++++++++++++++++*+ # peak 3857 # SUP 5.78 Upper HN GLU- 113 - QB GLU- 114 3.82 20 0.44 0.51 ++++*+++++++++++++++ # peak 3861 # SUP 5.66 HN GLY 110 - QB GLU- 114 # SUP 5.49 Upper HA PRO 109 - HG3 GLU- 114 4.50 19 0.36 0.44 +++++++++++++*++++ + # peak 3862 # SUP 2.46 Upper HN GLY 110 - HG3 GLU- 114 4.38 20 0.60 0.70 +++++*++++++++++++++ # peak 3866 # SUP 4.73 HN GLU- 113 - HG3 GLU- 114 # SUP 7.17 Upper HN GLU- 114 - HG2 GLU- 114 3.28 11 0.28 0.37 + + ++ ++ + ++ * + # peak 3869 # SUP 6.57 Upper HA GLU- 114 - HN ALA 116 3.37 20 0.46 0.52 ++++++++++++++++*+++ # peak 3874 # SUP 5.59 Upper HB2 LEU 118 - HN GLY 121 4.43 11 0.31 0.68 +*++ + ++++ + + # peak 3907 # SUP 3.11 HN VAL 104 - HB2 LEU 118 # SUP 1.80 HN ALA 115 - HB2 LEU 118 # SUP 1.71 Upper HE22 GLN 107 - QD2 LEU 118 4.31 20 0.47 0.72 +++++++++++++++*++++ # peak 3914 # SUP 3.61 HZ PHE 92 - QD2 LEU 118 # SUP 1.36 QD PHE 92 - QD2 LEU 118 # SUP 0.49 Upper HN VAL 104 - QD1 LEU 118 3.80 11 0.30 0.61 + + +++++* +++ # peak 3922 # SUP 2.91 HN ALA 115 - QD1 LEU 118 # SUP 3.34 QD1 LEU 118 - HN GLY 121 # SUP 3.72 Upper QG GLN 107 - QD2 LEU 118 3.47 11 0.29 0.53 + +++*++ ++++ # peak 3934 # SUP 3.87 Upper HD2 PRO 109 - QD2 LEU 118 4.06 18 0.55 0.69 +++++ ++++++++*+ +++ # peak 3939 # SUP 5.19 Upper QD1 LEU 96 - HA VAL 119 4.62 18 0.44 0.66 ++++++++*++++ +++++ # peak 3947 # SUP 4.97 Upper QD2 LEU 96 - HA VAL 119 5.06 18 0.68 1.13 ++++++++*++++ +++++ # peak 3948 # SUP 4.97 Upper HG LEU 96 - QG1 VAL 119 3.20 14 0.52 0.90 +*+++++ + +++++ + # peak 3952 # SUP 3.69 QG1 VAL 119 - HB2 LEU 122 # SUP 4.34 Upper HG12 ILE 100 - QG1 VAL 119 3.64 15 0.49 0.87 ++ + + ++++++++ ++* # peak 3953 # SUP 1.42 QG1 VAL 119 - HB3 LEU 122 # SUP 3.08 Upper HG LEU 118 - QG2 VAL 119 3.57 6 0.23 0.68 + + *+ ++ # peak 3955 # SUP 3.53 QG2 VAL 119 - HG LEU 122 # SUP 3.43 QG2 VAL 119 - QB ARG+ 123 # SUP 2.71 Upper HN VAL 119 - HB VAL 119 3.19 13 0.26 0.35 ++ + *++++ ++ +++ # peak 3967 # SUP 5.94 Upper HB VAL 119 - HN ASP- 120 3.53 11 0.37 0.66 +++++* ++ ++ + # peak 3968 # SUP 6.08 Upper HA LEU 122 - HN ARG+ 123 3.31 20 0.33 0.33 ++++*+++++++++++++++ # peak 3985 # SUP 6.93 Upper HA LEU 118 - HG LEU 122 4.16 13 0.28 0.45 + +++ +*+++ +++ + # peak 4004 # SUP 1.50 HA ARG+ 103 - HG LEU 122 # SUP 0.29 Upper QA GLY 121 - QD1 LEU 122 3.55 9 0.30 0.79 + + + ++ *+ ++ # peak 4005 # SUP 4.77 HA ILE 100 - QD1 LEU 122 # SUP 0.02 Upper QD2 LEU 122 - QB ARG+ 123 3.12 13 0.34 0.57 + +++++++++ +* + # peak 4039 # SUP 5.13 QD1 ILE 100 - QB ARG+ 123 # SUP 2.70 QD1 LEU 122 - QB ARG+ 123 # SUP 4.23 Upper QD2 LEU 96 - HB3 GLN 101 5.08 17 0.58 0.96 ++++* ++++++ +++++ + # peak 4064 # SUP 9.07 Upper QB ALA 102 - QG GLN 105 3.68 15 0.59 0.99 ++ ++*++++++ + ++ + # peak 4097 # SUP 3.32 HG2 GLN 101 - QB ALA 102 # SUP 3.97 Upper HG3 GLN 101 - HN ARG+ 103 4.71 13 0.30 0.51 ++++ ++ ++ * + ++ + # peak 4102 # SUP 5.59 HN ILE 100 - HG3 GLN 101 # SUP 7.77 Upper HN GLN 101 - HG3 GLN 101 3.80 15 0.52 0.72 +*++ ++ ++ ++ + ++++ # peak 4105 # SUP 10.59 Upper HN GLN 101 - HG2 GLN 101 3.56 15 0.42 0.69 ++++ ++ ++ ++ + ++*+ # peak 4109 # SUP 10.12 Upper QD TYR 52 - HB THR 56 4.03 20 0.53 0.66 +++++++++++++++*++++ # peak 44 # SUP 5.62 QD TYR 52 - HA THR 56 # SUP 5.75 QD TYR 52 - HA ALA 55 # SUP 4.51 Upper QE TYR 52 - HA THR 56 4.11 20 0.55 0.67 ++++++++++++++++*+++ # peak 47 # SUP 4.66 QE TYR 52 - HA ALA 55 # SUP 4.36 QE TYR 52 - HB THR 56 # SUP 6.77 Upper HN ARG+ 44 - HD1 TRP 72 4.55 12 0.44 0.80 ++ + ++ +* + ++++ # peak 54 # SUP 3.15 Upper QE TYR 52 - HN ILE 100 4.55 20 0.72 1.02 ++++++++++*+++++++++ # peak 56 # SUP 2.03 Upper QE PHE 50 - QD TYR 52 3.81 20 0.73 0.96 ++++++++*+++++++++++ # peak 60 # SUP 3.23 Upper HA PHE 50 - HD2 HIS 51 4.71 20 0.50 0.56 ++*+++++++++++++++++ # peak 69 # SUP 4.03 HD2 HIS 51 - HA TYR 52 # SUP 4.77 Upper QE PHE 50 - HN LEU 68 4.90 20 0.59 0.79 +++++++++*++++++++++ # peak 77 # SUP 0.02 QE PHE 50 - HN LEU 89 # SUP 0.02 QE PHE 50 - HN GLN 59 # SUP 0.02 QE PHE 50 - HN ALA 116 # SUP 0.02 QE PHE 50 - HN GLN 101 # SUP 0.02 Upper HZ PHE 47 - HN CYS 69 5.15 20 0.58 0.68 +++++*++++++++++++++ # peak 86 # SUP 2.96 Upper QD PHE 47 - HN ARG+ 70 5.15 20 0.49 0.64 +++++++++++++++++++* # peak 97 # SUP 3.34 Upper HZ2 TRP 72 - HA LEU 87 4.88 19 0.42 0.57 ++++++++++++++ ++++* # peak 121 # SUP 4.58 Upper HN ARG+ 70 - HE3 TRP 72 5.06 15 0.37 0.55 ++++++++ ++ +* + ++ # peak 136 # SUP 2.30 Upper QE TYR 52 - QD PHE 92 5.13 20 0.67 0.87 +++++++++++++++*++++ # peak 140 # SUP 1.50 Upper HB VAL 88 - QD PHE 92 4.97 20 0.96 1.18 +++++*++++++++++++++ # peak 142 # SUP 0.02 QD PHE 92 - QG GLU- 99 # SUP 0.02 HB2 LEU 87 - QD PHE 92 # SUP 0.02 QD PHE 92 - QB GLN 107 # SUP 0.02 HG3 GLU- 60 - QD PHE 92 # SUP 0.02 QD PHE 92 - QG GLU- 125 # SUP 0.02 Upper QE PHE 92 - QB ALA 95 4.65 20 0.96 1.19 ++++++*+++++++++++++ # peak 160 # SUP 4.00 Upper HZ2 TRP 72 - QB GLU- 90 4.30 20 0.64 0.90 +*++++++++++++++++++ # peak 188 # SUP 0.75 HB3 CYS 69 - HZ2 TRP 72 # SUP 1.02 Upper HZ2 TRP 72 - HB3 LEU 86 4.31 20 0.57 0.75 +++++*++++++++++++++ # peak 191 # SUP 5.43 HZ2 TRP 72 - HB3 LEU 73 # SUP 8.03 Upper HZ2 TRP 72 - QD1 LEU 86 4.50 20 0.47 0.61 +++++*++++++++++++++ # peak 194 # SUP 5.27 HZ2 TRP 72 - HB3 LEU 73 # SUP 8.03 Upper HE3 TRP 72 - HB3 LEU 73 4.53 19 0.50 0.62 ++ ++++++++*++++++++ # peak 208 # SUP 8.59 QD2 LEU 68 - HE3 TRP 72 # SUP 1.57 Upper HE3 TRP 72 - QD2 LEU 73 4.69 14 0.33 0.46 ++ + ++*+++ +++ ++ # peak 211 # SUP 8.89 Upper HB2 TRP 72 - HZ3 TRP 72 4.41 20 0.54 0.57 ++++++++++++++*+++++ # peak 212 # SUP 5.52 Upper HB3 TRP 72 - HZ3 TRP 72 4.53 20 1.02 1.07 +++++++++++++++++++* # peak 214 # SUP 5.79 Upper QB ALA 43 - HD1 TRP 72 3.50 20 0.66 0.80 ++++++++*+++++++++++ # peak 223 # SUP 6.08 HD1 TRP 72 - HB3 LEU 73 # SUP 7.99 Upper HD1 TRP 72 - HB3 LEU 73 4.50 7 0.28 0.37 + ++* ++ + # peak 224 # SUP 7.99 Upper HD1 TRP 72 - HB3 LEU 73 4.34 19 0.40 0.49 ++++++++*+++++ +++++ # peak 225 # SUP 7.99 HD1 TRP 72 - QD1 LEU 86 # SUP 1.40 Upper QE TYR 52 - QB ALA 55 4.71 20 0.90 1.08 ++++++++++++++++*+++ # peak 235 # SUP 6.20 Upper QD TYR 52 - QB ALA 55 4.83 20 0.98 1.07 ++++++++++++++++*+++ # peak 247 # SUP 6.22 Upper HB2 CYS 49 - HE1 HIS 51 5.41 20 0.88 0.98 ++++++++++++*+++++++ # peak 256 # SUP 0.66 Upper HE1 HIS 51 - QG GLU- 53 4.26 20 0.53 0.59 ++*+++++++++++++++++ # peak 258 # SUP 3.75 Upper HE1 HIS 51 - HB3 GLU- 53 4.92 20 0.59 0.69 ++++++++++++*+++++++ # peak 260 # SUP 0.75 QB ARG+ 48 - HE1 HIS 51 # SUP 0.24 Upper HZ PHE 47 - HA CYS 69 5.29 8 0.28 0.41 ++ + + *+ ++ # peak 285 # SUP 0.75 HZ PHE 47 - HB2 PHE 92 # SUP 1.41 Upper HZ PHE 47 - QG2 VAL 88 4.11 13 0.30 0.45 *++++ + + + + +++ + # peak 294 # SUP 5.31 Upper QE PHE 47 - HG LEU 65 4.14 12 0.32 0.72 + + + +++++*+ + + # peak 317 # SUP 5.46 QE PHE 47 - QD2 LEU 68 # SUP 7.98 Angle PHI ARG+ 44 289.00 309.00 9 4.29 8.70 ++ +* + + +++ Angle PSI PHE 47 311.00 331.00 20 11.09 16.84 +++++++++++++++++++* Angle PHI GLU- 54 290.00 310.00 20 7.59 8.45 ++++*+++++++++++++++ Angle PSI THR 56 345.00 15.00 20 15.49 21.65 ++++*+++++++++++++++ Angle PSI PRO 58 319.00 329.00 15 8.12 13.30 ++++ + +++ *++++ ++ Angle PHI ALA 61 288.00 308.00 6 5.44 11.46 + + +* + + Angle PHI GLN 64 282.00 302.00 7 4.69 9.70 + + +*+ ++ Angle PHI LEU 65 289.00 309.00 12 4.76 7.13 ++ ++ + *+ +++ + + Angle PSI LEU 68 308.00 328.00 20 9.14 12.08 +++++++++++++++++++* Angle PHI CYS 69 284.00 304.00 6 4.24 8.42 ++ + + + * Angle PHI ARG+ 70 287.00 307.00 6 2.12 7.50 * ++ + ++ Angle PSI ARG+ 70 309.00 329.00 17 6.52 9.45 +*++++ ++++++ +++++ Angle PSI GLN 71 313.00 343.00 18 7.76 11.74 +++ ++++++++*++++++ Angle PSI SER 79 155.00 175.00 9 4.60 11.91 +* +++ + ++ + Angle PSI LYS+ 80 312.00 332.00 14 8.32 16.46 ++ +++++++ *++++ Angle PSI GLU- 81 310.00 330.00 9 4.56 9.76 + + +++ + +*+ Angle PHI GLN 82 284.00 304.00 10 6.30 14.14 ++ + ++ +*+ ++ Angle PSI GLN 82 312.00 332.00 12 6.89 13.02 + ++++++*+ + ++ Angle PHI MET 83 285.00 305.00 20 22.26 26.65 +++++++++++++++*++++ Angle PHI LEU 84 287.00 307.00 16 8.13 13.26 ++*++++ ++ +++ ++++ Angle PSI LEU 84 308.00 328.00 20 12.73 15.48 +++++++++*++++++++++ Angle PHI GLU- 85 285.00 305.00 20 11.98 15.19 +++++++++*++++++++++ Angle PSI GLU- 85 306.00 326.00 19 7.86 11.06 +++*+++++ ++++++++++ Angle PHI LEU 87 283.00 303.00 20 14.39 17.84 +++++++++++++++++*++ Angle PHI VAL 88 282.00 302.00 20 14.25 17.02 +++++++++*++++++++++ Angle PHI LEU 89 290.00 310.00 11 5.92 9.76 + + + *++++ + ++ Angle PHI GLN 91 286.00 306.00 19 6.93 9.19 ++++++++++++++*+ +++ Angle PSI GLN 91 314.00 334.00 13 5.77 8.89 ++*+ ++++ ++ ++ + Angle PSI PRO 97 132.20 154.90 20 22.09 25.49 ++++*+++++++++++++++ Angle PSI PRO 98 314.00 332.00 14 5.63 10.05 +++ ++ +++++*++ + Angle PHI GLU- 99 284.00 304.00 20 10.52 14.03 ++++++++++++++++++*+ Angle PHI ILE 100 287.00 307.00 13 8.69 19.21 ++ + + *+ ++ + ++++ Angle PSI ILE 100 308.00 328.00 16 7.41 10.37 *++++++ +++++ + ++ + Angle PHI GLN 101 289.00 309.00 19 8.86 14.23 +++++++++++++++*+++ Angle PSI GLN 101 309.00 329.00 7 3.54 9.29 + + ++* ++ Angle PSI ALA 102 309.00 329.00 12 5.37 9.79 + + + *+ ++ + ++++ Angle PHI GLN 105 288.00 308.00 15 6.57 12.06 ++ + ++++++++ +*+ + Angle PHI GLY 110 58.00 92.00 20 13.03 17.10 +++++++++++++++++++* Angle PSI PRO 112 316.00 332.00 19 10.05 12.78 +++++++++++ +++++++* Angle PHI GLU- 114 286.00 306.00 20 8.16 10.65 ++++*+++++++++++++++ Angle PHI LEU 122 269.00 305.00 9 4.17 8.20 * + +++ + ++ + Angle PSI LEU 122 305.00 3.00 8 7.10 19.11 + ++ +++ +* 316 violated distance constraints. 42 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.28 +/- 0.04 A (0.20..0.36 A) Average heavy atom RMSD to mean : 0.74 +/- 0.06 A (0.61..0.83 A)