Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 51.93 330 100.4 0.92 43 37.7 0.55 31 389.3 23.38 2 52.39 323 101.0 1.07 41 38.4 0.64 30 372.0 24.68 3 52.56 326 100.6 0.73 48 40.7 0.58 29 371.2 22.85 4 52.57 328 101.8 0.73 38 39.6 0.52 28 383.0 24.37 5 53.40 328 101.7 0.92 47 41.5 0.62 30 389.7 22.80 6 53.70 327 102.5 1.07 46 40.6 0.66 27 364.0 24.28 7 54.65 327 103.7 0.87 40 38.8 0.64 33 379.2 23.77 8 55.16 338 105.9 0.94 49 40.8 0.46 29 380.5 23.08 9 55.63 338 105.5 1.05 47 39.7 0.57 24 344.0 25.51 10 55.65 332 102.4 1.06 55 42.2 0.68 28 379.8 24.82 11 55.94 340 104.7 0.90 51 42.4 0.54 30 365.0 22.31 12 56.61 335 103.8 0.91 53 44.0 0.48 28 351.9 27.97 13 56.87 332 103.7 1.05 50 40.6 0.66 27 379.7 23.50 14 57.54 347 107.9 0.87 49 41.5 0.51 31 376.6 22.41 15 57.62 324 106.1 0.87 43 39.6 0.56 26 371.7 25.13 16 57.90 333 107.2 1.52 42 39.6 0.48 29 364.2 23.45 17 57.99 331 105.6 0.89 51 42.5 0.61 26 349.9 23.35 18 58.03 314 103.9 1.00 50 40.2 0.58 30 396.9 23.11 19 58.33 320 103.7 0.91 50 41.1 0.50 31 406.4 36.62 20 58.35 328 104.3 1.05 46 41.2 0.62 34 409.9 23.40 Ave 55.64 330 103.8 0.97 47 40.6 0.57 29 376.2 24.54 +/- 2.17 7 2.1 0.16 4 1.5 0.06 2 16.9 3.05 Min 51.93 314 100.4 0.73 38 37.7 0.46 24 344.0 22.31 Max 58.35 347 107.9 1.52 55 44.0 0.68 34 409.9 36.62 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN PHE 50 - HN HIS 51 4.51 19 0.13 0.15 +++++++++++*++++++ + # peak 140 # SUP 5.32 Upper HE1 TRP 72 - HB3 LEU 73 4.88 20 0.34 0.41 +++++++++++++++*++++ # peak 259 # SUP 7.42 Upper HG3 ARG+ 44 - HE1 TRP 72 5.50 17 0.26 0.50 +++ +++++++*+++ ++ + # peak 263 # SUP 3.02 Upper HD3 ARG+ 70 - HN GLN 71 4.88 14 0.13 0.27 +++++ ++ ++++* ++ # peak 273 # SUP 7.09 HN GLN 71 - HD3 PRO 75 # SUP 2.91 Upper HG2 ARG+ 70 - HN GLN 71 4.39 20 0.30 0.32 ++++++++*+++++++++++ # peak 285 # SUP 7.28 HN GLN 71 - HB3 LEU 73 # SUP 6.92 Upper HN GLY 57 - HE22 GLN 59 5.06 18 0.18 0.24 ++++++++*+++ ++++++ # peak 399 # SUP 2.92 HN GLY 57 - HZ PHE 92 # SUP 1.25 Upper QE PHE 47 - HN GLU- 90 5.02 20 0.23 0.42 +++++++++++++*++++++ # peak 402 # SUP 1.77 HH2 TRP 72 - HN GLU- 90 # SUP 0.75 Upper HN GLU- 90 - HD3 PRO 112 5.31 10 0.08 0.17 +++ + * + + +++ # peak 411 # SUP 2.48 HN GLU- 90 - HA2 GLY 94 # SUP 1.35 HN GLU- 90 - HA1 GLY 94 # SUP 1.01 HN GLU- 90 - HA LEU 93 # SUP 1.52 Upper HA GLN 101 - HE22 GLN 101 5.41 20 0.20 0.42 +++++++*++++++++++++ # peak 477 # SUP 6.91 Upper HA PRO 98 - HE22 GLN 101 5.23 12 0.11 0.25 ++ +++*++ ++ ++ # peak 478 # SUP 3.24 Upper HN GLN 101 - HE22 GLN 101 5.50 6 0.11 0.43 * ++ ++ + # peak 482 # SUP 8.42 Upper HA GLN 105 - HN ARG+ 108 4.62 9 0.10 0.35 + + +++ ++ + * # peak 500 # SUP 1.94 Upper HA GLN 107 - HE21 GLN 107 4.90 7 0.10 0.42 + + + + *+ + # peak 508 # SUP 3.73 HE21 GLN 107 - HA ARG+ 108 # SUP 4.57 Upper HN GLN 105 - HE22 GLN 107 5.34 8 0.20 0.69 ++ + + + + * + # peak 512 # SUP 3.45 Upper HN GLN 107 - HD3 PRO 109 4.68 15 0.19 0.45 ++++*+ + +++++ +++ # peak 529 # SUP 2.07 Upper HN SER 111 - HN GLU- 114 4.27 20 0.31 0.37 +++++++++++++++++++* # peak 563 # SUP 6.22 Upper HA GLU- 113 - HN ALA 117 4.63 20 0.19 0.27 ++++++++++++++++++*+ # peak 575 # SUP 3.00 HD3 PRO 58 - HN ALA 117 # SUP 1.46 Upper HE ARG+ 44 - HD1 TRP 72 5.42 6 0.05 0.20 + + + + +* # peak 648 # SUP 1.40 HE ARG+ 44 - HZ PHE 47 # SUP 1.09 Upper HB3 LEU 45 - HN ARG+ 46 4.03 10 0.15 0.35 ++++ + + +++ * # peak 667 # SUP 7.91 Upper HN LEU 45 - HG LEU 45 3.52 7 0.08 0.26 + + ++ + + * # peak 686 # SUP 8.70 QB ALA 43 - HN LEU 45 # SUP 6.98 HN LEU 45 - QG ARG+ 46 # SUP 5.98 Upper HN GLU- 41 - HG3 GLU- 41 3.85 12 0.13 0.30 ++ + * + +++++ ++ # peak 735 # SUP 5.52 Upper HA ILE 100 - HN VAL 104 4.22 18 0.40 0.63 +*+++++++++ ++++ +++ # peak 737 # SUP 5.44 Upper QB GLN 71 - HN LEU 73 4.99 20 0.27 0.32 +++++*++++++++++++++ # peak 751 # SUP 2.56 HN LEU 73 - HG3 MET 83 # SUP 2.88 Upper HA ARG+ 46 - HN PHE 50 5.23 14 0.14 0.36 ++ ++ + ++ ++++ ++* # peak 771 # SUP 2.25 HN PHE 50 - HA PHE 92 # SUP 0.93 Upper HN PHE 50 - QD1 LEU 68 5.12 12 0.15 0.31 +++++ * ++ + + ++ # peak 778 # SUP 2.13 Upper HN TYR 52 - HG LEU 96 5.50 10 0.10 0.29 + + * ++ ++ +++ # peak 793 # SUP 0.02 HN TYR 52 - HG2 GLN 91 # SUP 0.02 Upper HN ALA 55 - QG2 THR 56 4.87 10 0.10 0.21 + + + *++ + + ++ # peak 812 # SUP 3.63 Upper HN GLY 57 - HG3 GLU- 60 5.17 17 0.24 0.36 ++++++++ + ++ +*++++ # peak 824 # SUP 5.40 Upper HG2 GLN 59 - HE22 GLN 59 3.85 19 0.22 0.24 ++++++++ +++*+++++++ # peak 828 # SUP 6.03 Upper HN GLN 59 - HB2 LEU 62 5.31 16 0.20 0.41 ++++++++++ * +++++ # peak 838 # SUP 0.02 HN GLN 59 - HG3 ARG+ 123 # SUP 0.02 Upper HD3 PRO 58 - HE21 GLN 59 4.80 11 0.12 0.37 + +++ + ++ *++ + # peak 843 # SUP 7.46 HE21 GLN 59 - HA LEU 62 # SUP 0.98 Upper HE21 GLN 59 - QB ALA 63 4.80 20 0.47 0.65 ++++++*+++++++++++++ # peak 849 # SUP 1.74 HE21 GLN 59 - QB ALA 117 # SUP 0.33 Upper HE22 GLN 59 - QB ALA 116 4.15 20 0.22 0.29 ++++++*+++++++++++++ # peak 856 # SUP 5.45 QG2 THR 56 - HE22 GLN 59 # SUP 3.34 Upper HE22 GLN 59 - QD1 LEU 62 5.20 20 0.39 0.80 ++++++++++++++++++*+ # peak 857 # SUP 5.56 Upper HN LEU 62 - HA ALA 63 4.60 20 0.27 0.36 *+++++++++++++++++++ # peak 876 # SUP 4.14 HD2 PRO 58 - HN LEU 62 # SUP 2.35 HN LEU 62 - HA GLN 64 # SUP 2.51 Upper HN LEU 62 - HG LEU 62 3.43 16 0.38 0.61 ++++++++++*+ ++++ # peak 884 # SUP 8.07 Upper HB3 GLN 64 - HE21 GLN 64 4.41 11 0.13 0.29 + + ++* ++++ + + # peak 915 # SUP 6.09 HB2 GLU- 60 - HE21 GLN 64 # SUP 4.16 Upper HB2 GLN 64 - HN LEU 65 3.94 11 0.11 0.39 + + +++ +*++ + + # peak 931 # SUP 8.33 Upper QB ALA 63 - HN LEU 65 4.46 19 0.24 0.33 +++++*++++++ +++++++ # peak 934 # SUP 7.06 Upper HN GLU- 67 - QD2 LEU 68 4.95 18 0.26 0.55 +++ ++++++ +++*+++++ # peak 956 # SUP 7.03 HG LEU 65 - HN GLU- 67 # SUP 4.11 Upper HB3 TRP 72 - HN ARG+ 74 5.32 20 0.43 0.50 +++++++++++++++++++* # peak 993 # SUP 5.42 HN ARG+ 74 - HD3 ARG+ 78 # SUP 0.75 Upper HN VAL 77 - HB3 ARG+ 78 4.38 20 0.20 0.39 +++++++++++++++*++++ # peak 1019 # SUP 7.22 Upper HN ARG+ 78 - HG2 MET 83 5.10 19 0.22 0.32 +++++++++++++++ ++*+ # peak 1022 # SUP 1.50 Upper HG2 GLU- 76 - HN ARG+ 78 5.03 19 0.17 0.22 +++++++++++++++ +++* # peak 1023 # SUP 5.78 Upper HG3 LYS+ 80 - HN GLU- 81 4.76 10 0.10 0.26 ++ + *++ ++ ++ # peak 1047 # SUP 9.73 Upper HN GLU- 81 - HG3 GLU- 81 3.95 17 0.28 0.39 +++ ++++++++++*++ + # peak 1051 # SUP 7.60 HN GLU- 81 - HB2 MET 83 # SUP 5.08 Upper HB3 LYS+ 80 - HN GLN 82 4.59 8 0.07 0.25 + + + *++ + + # peak 1060 # SUP 6.13 HB3 ARG+ 78 - HN GLN 82 # SUP 3.85 Upper HG2 LYS+ 80 - HN GLN 82 4.69 12 0.33 0.89 +* + +++ +++ +++ # peak 1061 # SUP 4.39 HN GLN 82 - HB3 MET 83 # SUP 4.57 HB3 LEU 73 - HN GLN 82 # SUP 4.03 Upper HG3 GLU- 81 - HN GLU- 85 3.51 12 0.18 0.67 + ++ +++ ++ +++* # peak 1083 # SUP 2.48 HB2 MET 83 - HN GLU- 85 # SUP 6.22 Upper HN GLU- 85 - HB VAL 88 3.44 20 0.35 0.42 +++++++++++*++++++++ # peak 1084 # SUP 5.31 HN GLU- 85 - HB2 LEU 87 # SUP 5.92 Upper HB2 GLU- 81 - HN GLU- 85 3.67 17 0.28 0.44 +++ ++++*+++++++++ # peak 1086 # SUP 1.50 QB GLN 82 - HN GLU- 85 # SUP 1.32 Upper HN LEU 86 - HB VAL 88 4.10 20 0.21 0.26 ++++++++*+++++++++++ # peak 1092 # SUP 3.19 HN LEU 86 - HB2 LEU 87 # SUP 7.62 Upper HB2 MET 83 - HN LEU 86 4.03 20 0.53 0.81 ++++++++++++++++++*+ # peak 1093 # SUP 0.02 HG3 GLU- 81 - HN LEU 86 # SUP 0.02 Upper HN ALA 95 - QD1 LEU 96 4.96 20 0.30 0.50 ++++++++++++++*+++++ # peak 1113 # SUP 6.62 Upper QD1 LEU 87 - HN LEU 89 4.03 20 0.28 0.37 +++*++++++++++++++++ # peak 1132 # SUP 3.63 Upper HN GLU- 90 - QD1 LEU 93 4.72 20 0.22 0.34 ++++++++++++++*+++++ # peak 1148 # SUP 1.56 Upper HN GLN 91 - QD PHE 92 5.21 20 0.44 0.47 ++++++++*+++++++++++ # peak 1149 # SUP 0.02 HN GLN 91 - HN LEU 96 # SUP 0.02 HN PHE 50 - HN GLN 91 # SUP 0.02 Upper QD2 LEU 65 - HN GLN 91 5.13 8 0.17 0.59 + + ++ + ++* # peak 1153 # SUP 5.17 Upper QG1 VAL 88 - HN GLN 91 4.32 20 0.32 0.39 +++++++++++*++++++++ # peak 1159 # SUP 3.37 HN GLN 91 - QD1 LEU 93 # SUP 2.10 Upper HB2 LEU 89 - HN LEU 93 5.26 9 0.10 0.21 + *+ + ++ + ++ # peak 1175 # SUP 0.36 HN LEU 93 - HB VAL 119 # SUP 0.55 Upper HN GLY 94 - QD1 LEU 96 5.30 20 0.27 0.44 +++*++++++++++++++++ # peak 1181 # SUP 8.86 Upper HB3 LEU 93 - HE21 GLN 101 5.39 7 0.08 0.42 + * + + ++ + # peak 1199 # SUP 1.52 Upper QD1 LEU 96 - HE22 GLN 101 5.50 14 0.15 0.35 +++ +++* + ++ +++ + # peak 1209 # SUP 10.00 Upper QB ALA 102 - HE21 GLN 105 5.50 6 0.07 0.29 + + ++ + * # peak 1223 # SUP 2.77 Upper HN ARG+ 108 - HG LEU 118 4.39 20 0.31 0.69 ++++++*+++++++++++++ # peak 1248 # SUP 0.02 HB3 ARG+ 103 - HN ARG+ 108 # SUP 0.02 HB2 LEU 93 - HN ARG+ 108 # SUP 0.02 Upper HN GLU- 114 - QD2 LEU 118 5.01 7 0.09 0.13 + + ++*+ + # peak 1278 # SUP 3.99 QG1 VAL 88 - HN GLU- 114 # SUP 1.25 Upper HB3 GLU- 113 - HN GLU- 114 3.67 13 0.10 0.15 + +++ +*+ ++ + +++ # peak 1280 # SUP 6.64 HB3 PRO 112 - HN GLU- 114 # SUP 5.86 Upper HB3 PRO 109 - HN ALA 115 3.79 20 0.28 0.34 +++++++++++++++++++* # peak 1283 # SUP 3.74 HB3 PRO 112 - HN ALA 115 # SUP 3.78 HB3 GLU- 113 - HN ALA 115 # SUP 4.63 Upper HN ALA 115 - QB ALA 116 4.11 12 0.11 0.22 +*++++ ++ ++ ++ # peak 1285 # SUP 2.33 Upper QB ALA 115 - HN ALA 117 4.05 20 0.45 0.55 ++++++*+++++++++++++ # peak 1295 # SUP 4.58 Upper HB2 LEU 118 - HN VAL 119 3.69 19 0.22 0.32 +++++++++++++++* +++ # peak 1310 # SUP 6.81 Upper QD2 LEU 96 - HN VAL 119 5.49 19 0.29 0.56 ++++++++++++*++ ++++ # peak 1315 # SUP 2.96 Upper HN GLY 121 - HB2 LEU 122 4.71 19 0.36 0.52 +++*++ +++++++++++++ # peak 1319 # SUP 4.87 Upper HN LEU 122 - HB3 LEU 122 3.49 13 0.09 0.14 + +++ + +* ++++++ # peak 1327 # SUP 7.44 Upper HN TRP 72 - QD2 LEU 73 5.37 20 0.37 0.45 +++++++++++++++++*++ # peak 1341 # SUP 9.63 Upper HB2 GLU- 41 - HG2 GLU- 41 2.50 20 0.22 0.29 ++++++++++++++++*+++ # peak 26 # SUP 3.20 Upper HA THR 56 - HB THR 56 2.50 20 0.35 0.39 *+++++++++++++++++++ # peak 112 # SUP 3.31 Upper HA GLN 59 - HG2 GLN 59 3.57 20 0.32 0.65 ++++++++*+++++++++++ # peak 129 # SUP 5.40 Upper HA GLN 64 - HG2 GLN 64 3.44 6 0.08 0.12 + + +++* # peak 159 # SUP 8.18 Upper HA LEU 65 - QD1 LEU 65 3.61 20 0.24 0.33 +++++++++++*++++++++ # peak 167 # SUP 6.67 Upper HA ARG+ 66 - HD2 ARG+ 66 4.58 11 0.16 0.37 ++*+++ + + +++ # peak 184 # SUP 5.20 HA ARG+ 66 - HA CYS 69 # SUP 2.04 Upper HA LEU 68 - QD1 LEU 68 3.53 8 0.11 0.34 + + + ++ + *+ # peak 195 # SUP 6.88 Upper HA ARG+ 70 - HD2 ARG+ 70 3.59 20 0.39 0.50 ++++++++*+++++++++++ # peak 214 # SUP 5.95 HA ARG+ 70 - HA LEU 73 # SUP 2.49 Upper HA LEU 84 - HG LEU 84 3.18 11 0.13 0.29 + + +++ +++ + *+ # peak 317 # SUP 3.92 HA LEU 84 - HG LEU 87 # SUP 4.35 HA LEU 84 - HG LEU 86 # SUP 3.43 Upper HA GLU- 85 - HG3 GLU- 85 3.16 13 0.22 0.43 +++++ +++ *+ ++ + # peak 325 # SUP 3.46 HA GLU- 85 - HB2 LEU 89 # SUP 1.34 Upper HA GLU- 85 - HG2 GLU- 85 3.17 12 0.21 0.58 +++*+ +++ ++ ++ # peak 326 # SUP 3.71 Upper HB2 LEU 86 - HG LEU 86 2.67 11 0.20 0.36 ++*++ +++ + ++ # peak 342 # SUP 6.48 Upper HA LEU 89 - QD1 LEU 89 3.32 7 0.06 0.13 +++ +*+ + # peak 364 # SUP 5.27 HA LEU 89 - QD2 LEU 93 # SUP 2.74 Upper HA ARG+ 103 - HB2 ARG+ 103 2.89 16 0.13 0.17 ++++++* ++ ++ +++++ # peak 443 # SUP 6.49 Upper HA LEU 118 - HG LEU 118 3.34 14 0.13 0.20 + +++ ++ ++ ++++*+ # peak 528 # SUP 5.80 HA LEU 118 - HG LEU 122 # SUP 1.50 Upper HA THR 56 - QG2 THR 56 2.74 20 0.23 0.31 ++++++++++*+++++++++ # peak 704 # SUP 3.63 Upper HA LYS+ 80 - HG3 LYS+ 80 3.61 9 0.10 0.41 + + *+++ ++ + # peak 730 # SUP 8.00 Upper HA LEU 45 - HG LEU 45 3.83 7 0.06 0.21 +++ + + * + # peak 758 # SUP 5.99 Upper HA LEU 45 - QD1 LEU 45 3.59 10 0.16 0.52 ++ +++ + +* + + # peak 761 # SUP 5.98 Upper HA LEU 89 - QD1 LEU 89 3.50 20 0.35 0.41 ++*+++++++++++++++++ # peak 859 # SUP 5.27 Upper HA LEU 118 - QD1 LEU 118 3.49 20 0.32 0.48 +++++++++*++++++++++ # peak 886 # SUP 5.63 Upper HB3 LEU 118 - QD2 LEU 118 3.08 13 0.10 0.13 +++++++ ++ + + +* # peak 890 # SUP 6.03 Upper HA LEU 122 - QD1 LEU 122 3.33 20 0.44 0.57 ++++++++++++++*+++++ # peak 933 # SUP 5.59 QD1 LEU 122 - HA ARG+ 123 # SUP 5.15 Upper HA ARG+ 44 - HD3 ARG+ 44 4.38 16 0.13 0.22 ++++++++ ++* ++ ++ + # peak 1149 # SUP 7.06 Upper HA ARG+ 66 - HD3 ARG+ 66 4.85 9 0.26 0.61 + + ++++ +*+ # peak 1292 # SUP 5.20 Upper HA GLU- 85 - HG3 GLU- 85 3.52 11 0.14 0.32 +++ + +++ *+ ++ # peak 1389 # SUP 3.46 Upper HG2 PRO 58 - HB3 ASP- 120 3.78 12 0.14 0.52 ++ +++ + *++ ++ + # peak 1486 # SUP 2.33 HB VAL 119 - HB3 ASP- 120 # SUP 4.98 Upper QB ALA 117 - HB2 ASP- 120 4.25 19 0.28 0.41 ++++++++ +++++*+++++ # peak 1490 # SUP 4.00 Upper HB2 ASP- 120 - HN GLY 121 3.70 11 0.09 0.21 * + +++ ++ + + + + # peak 1495 # SUP 4.37 Upper HA2 GLY 39 - QB PRO 40 4.97 17 0.23 0.28 +++ +++* +++++++ +++ # peak 1511 # SUP 6.12 Upper HA ASP- 37 - QG PRO 38 3.65 20 0.31 0.36 ++++++++++++++++*+++ # peak 1522 # SUP 4.38 Upper QB ALA 43 - HG LEU 68 3.71 19 0.17 0.26 +++++ ++++++++++*+++ # peak 1528 # SUP 0.75 QG PRO 38 - QB ALA 43 # SUP 0.24 QG ARG+ 66 - HG LEU 68 # SUP 1.99 Upper HN GLY 39 - HD2 PRO 40 4.52 20 0.35 0.45 ++++++++++++++++++*+ # peak 1561 # SUP 4.37 Upper HA ALA 43 - QD2 LEU 68 4.14 9 0.10 0.20 + + +++*+++ # peak 1582 # SUP 0.75 Upper HA ALA 102 - QQG VAL 104 4.12 19 0.29 0.42 +++++++++++++*+ ++++ # peak 1586 # SUP 7.45 Upper HG3 GLU- 60 - QB ALA 61 3.94 12 0.11 0.25 ++++*+ + + + +++ # peak 1606 # SUP 4.97 Upper QG GLU- 53 - QB ALA 61 3.45 15 0.17 0.33 +*++++++++++ +++ # peak 1607 # SUP 2.49 HB2 GLU- 60 - QB ALA 61 # SUP 5.47 QB ALA 61 - HB3 GLN 64 # SUP 1.95 Upper QG GLU- 99 - QG2 ILE 100 3.89 17 0.16 0.27 +++++ +++++++ +*+++ # peak 1613 # SUP 6.62 Upper HA PRO 40 - QB ALA 43 3.30 17 0.18 0.36 ++++++++ +++++*+++ # peak 1631 # SUP 0.75 Upper HN GLU- 81 - QE MET 83 4.54 20 0.37 0.57 ++++++++++++++*+++++ # peak 1649 # SUP 6.94 Upper HN GLU- 60 - QB ALA 61 3.90 16 0.11 0.17 ++++ +++*++++ +++ + # peak 1671 # SUP 7.17 Upper QD2 LEU 62 - QB ALA 115 4.26 6 0.06 0.21 +++ * + + # peak 1678 # SUP 1.85 Upper HN ALA 116 - QB ALA 117 3.68 20 0.27 0.33 ++++++++++++*+++++++ # peak 1693 # SUP 2.51 Upper QB ALA 117 - HN LEU 118 2.85 7 0.09 0.16 * + ++ + + + # peak 1694 # SUP 3.87 Upper QB ALA 63 - HN LEU 65 3.86 20 0.46 0.52 *+++++++++++++++++++ # peak 1698 # SUP 7.06 QB ALA 63 - HN ARG+ 66 # SUP 3.03 Upper HA1 GLY 94 - QB ALA 95 4.21 20 0.24 0.30 +++++++*++++++++++++ # peak 1715 # SUP 4.52 QB ALA 95 - HD2 PRO 97 # SUP 3.50 Upper HN GLY 94 - QB ALA 95 3.93 20 0.19 0.29 ++++++++++++++++*+++ # peak 1725 # SUP 5.77 Upper HN LEU 93 - QB ALA 95 4.73 14 0.14 0.27 + ++++ *++++ + + ++ # peak 1726 # SUP 7.12 HE1 HIS 51 - QB ALA 95 # SUP 4.05 Upper QG2 VAL 77 - HB3 ARG+ 78 3.26 20 0.40 0.58 +++++++++++++++*++++ # peak 1729 # SUP 0.02 HB3 LEU 73 - QG2 VAL 77 # SUP 0.02 Upper QB GLU- 76 - QG2 VAL 77 3.48 20 0.23 0.50 +++++++++++++++*++++ # peak 1731 # SUP 5.84 QG PRO 75 - QG2 VAL 77 # SUP 4.78 Upper HD2 PRO 75 - QG2 VAL 77 4.76 20 0.52 0.70 +++++++++++++++*++++ # peak 1735 # SUP 4.92 QG2 VAL 77 - HB3 SER 79 # SUP 3.13 Upper HA GLU- 76 - QG2 VAL 77 4.16 20 0.34 0.38 ++++++++++++++*+++++ # peak 1736 # SUP 6.91 Upper QD2 LEU 96 - HB2 GLN 101 4.03 6 0.05 0.20 + + ++ * + # peak 1747 # SUP 10.00 QD2 LEU 96 - HG3 GLN 101 # SUP 10.00 QD2 LEU 96 - HB3 PRO 97 # SUP 7.15 Upper QD2 LEU 96 - HG2 PRO 97 4.28 6 0.07 0.34 + + +* + + # peak 1748 # SUP 6.91 Upper HD3 PRO 58 - QG2 VAL 119 3.70 8 0.08 0.15 + + * ++++ + # peak 1758 # SUP 3.66 HD2 PRO 97 - QG2 VAL 119 # SUP 1.50 Upper QG2 THR 56 - HE21 GLN 64 3.55 19 0.51 0.69 ++++++++++ +++*+++++ # peak 1772 # SUP 2.18 Upper QD2 LEU 73 - QE MET 83 3.23 6 0.07 0.36 * + + + ++ # peak 1782 # SUP 10.00 QD2 LEU 73 - HB2 LEU 86 # SUP 9.08 Upper HA LEU 73 - QD2 LEU 73 3.24 20 0.39 0.43 +++++++++++++++*++++ # peak 1783 # SUP 9.32 Upper QD2 LEU 73 - HA LEU 86 5.04 20 0.52 0.62 ++*+++++++++++++++++ # peak 1785 # SUP 5.16 Upper HN LEU 73 - QD2 LEU 73 3.79 20 0.18 0.23 +++++++++++*++++++++ # peak 1789 # SUP 10.00 Upper HN GLN 101 - QB ALA 102 3.87 17 0.35 0.60 ++++++ +++++ *+++++ # peak 1793 # SUP 0.02 QB ALA 102 - HN GLY 127 # SUP 0.02 Upper HA ARG+ 44 - HZ PHE 47 5.01 18 0.18 0.31 +++++++ +++++++*+ ++ # peak 1842 # SUP 4.08 HA ARG+ 44 - HD1 TRP 72 # SUP 1.79 Upper HA LEU 62 - QD PHE 92 4.60 15 0.18 0.40 +++ ++++++++ +++* # peak 1852 # SUP 5.60 Upper HA GLN 59 - HB3 LEU 62 3.88 20 0.51 0.64 +++++*++++++++++++++ # peak 1873 # SUP 0.02 HB3 LEU 62 - HA PRO 112 # SUP 0.02 HB3 LEU 62 - HA LEU 89 # SUP 0.02 Upper HA VAL 119 - HB3 LEU 122 4.47 13 0.12 0.35 + *++ ++ ++ +++ ++ # peak 1879 # SUP 3.79 Upper HA VAL 119 - HB2 LEU 122 4.29 6 0.05 0.17 + + * + ++ # peak 1882 # SUP 4.16 Upper HA LEU 86 - HB3 LEU 89 4.35 20 0.28 0.37 ++++++++++++*+++++++ # peak 1886 # SUP 2.65 Upper HG2 GLU- 41 - HG LEU 73 4.87 20 0.48 0.78 +++++++++++*++++++++ # peak 1913 # SUP 1.06 HG2 PRO 40 - HG LEU 73 # SUP 0.85 Upper HB3 LEU 45 - QD1 LEU 45 2.94 7 0.09 0.26 +++ + + + * # peak 1939 # SUP 5.98 Upper HN ALA 42 - QD1 LEU 45 4.46 9 0.08 0.20 ++*+ + ++ + + # peak 1951 # SUP 1.46 HN ALA 43 - QD1 LEU 45 # SUP 2.88 Upper QD1 LEU 45 - HN ARG+ 46 4.29 7 0.10 0.50 ++ ++ + + * # peak 1952 # SUP 8.02 Upper QD PHE 47 - QD ARG+ 48 4.42 11 0.11 0.28 + ++ +++++* + + # peak 1981 # SUP 6.54 Upper HB3 PHE 50 - QB ALA 95 4.62 12 0.11 0.27 +++++ + +++ + +* # peak 2008 # SUP 5.21 QG ARG+ 48 - HB3 PHE 50 # SUP 1.67 Upper HB3 PHE 50 - QD1 LEU 65 5.12 10 0.10 0.26 + + + + ++ ++ +* # peak 2010 # SUP 2.96 Upper HB2 PHE 50 - QD1 LEU 68 4.43 8 0.13 0.41 ++++ + + +* # peak 2013 # SUP 3.00 Upper HA GLU- 99 - QG2 ILE 100 4.38 20 0.54 0.69 ++++++++++++*+++++++ # peak 2034 # SUP 5.49 HA GLU- 99 - QD1 ILE 100 # SUP 6.26 Upper HB3 HIS 51 - HN TYR 52 4.19 11 0.11 0.24 ++ ++++ *+++ + # peak 2054 # SUP 5.59 Upper HA TYR 52 - QE TYR 52 4.59 20 0.25 0.31 ++++++++++*+++++++++ # peak 2068 # SUP 4.71 Upper QG GLU- 53 - QB ALA 55 3.49 20 0.47 0.55 ++*+++++++++++++++++ # peak 2077 # SUP 5.36 Upper QG GLU- 53 - HA GLU- 54 5.00 20 0.40 0.47 ++*+++++++++++++++++ # peak 2085 # SUP 6.61 QG GLU- 53 - HD2 PRO 97 # SUP 1.97 QG GLU- 53 - HD3 PRO 58 # SUP 2.54 Upper HB2 HIS 51 - QG GLU- 53 4.85 18 0.40 0.52 ++ +++++++*+ +++++++ # peak 2086 # SUP 3.49 Upper HB3 GLU- 53 - HB THR 56 4.42 20 0.31 0.39 +++++*++++++++++++++ # peak 2101 # SUP 4.61 Upper HB THR 56 - HG3 GLU- 60 4.19 19 0.19 0.25 ++++++++++ ++++*++++ # peak 2105 # SUP 4.26 Upper HA GLU- 54 - QB ALA 55 4.46 20 0.46 0.46 ++++++++++*+++++++++ # peak 2113 # SUP 6.30 Upper HA GLU- 54 - HA ALA 55 4.58 20 0.18 0.19 ++++++++++*+++++++++ # peak 2117 # SUP 5.26 Upper HB3 PRO 58 - QB ALA 116 3.54 17 0.17 0.27 ++++++++++++++*++ # peak 2138 # SUP 4.51 Upper QD TYR 52 - HD3 PRO 58 4.57 20 0.48 0.60 +++++*++++++++++++++ # peak 2161 # SUP 2.54 Upper HA GLN 59 - HG2 GLN 59 3.44 20 0.42 0.77 ++++++++*+++++++++++ # peak 2204 # SUP 0.02 HG2 GLN 59 - QA GLY 121 # SUP 0.02 Upper HG2 GLN 59 - QD1 LEU 62 4.65 19 0.23 0.33 +++++++++++++++++ *+ # peak 2208 # SUP 4.50 Upper QB GLN 59 - HN LEU 62 4.83 13 0.12 0.34 + + +++++ ++* +++ # peak 2214 # SUP 8.08 Upper HA GLN 59 - HN ALA 63 4.34 17 0.14 0.26 ++++++++ +++ ++++*+ # peak 2216 # SUP 6.33 HA GLN 59 - HN ALA 117 # SUP 2.36 Upper HG3 GLN 59 - HN GLU- 60 3.99 6 0.08 0.22 + + + * + + # peak 2220 # SUP 5.25 Upper HB3 GLU- 60 - QB ALA 63 3.52 20 0.48 0.57 +++++++++++++*++++++ # peak 2234 # SUP 4.31 Upper HN GLU- 60 - HG3 GLU- 60 3.92 16 0.14 0.19 *++++ + ++++ ++++++ # peak 2239 # SUP 6.88 Upper HG2 GLU- 60 - HN LEU 62 4.99 20 0.39 0.47 +++++++++++++++++++* # peak 2244 # SUP 5.73 HG2 GLU- 60 - HN GLN 64 # SUP 2.21 Upper HN GLU- 60 - HA ALA 61 4.38 20 0.27 0.37 ++++++++++++++++++*+ # peak 2256 # SUP 4.87 HN GLN 105 - HA ARG+ 108 # SUP 1.68 HN GLN 105 - HA GLN 107 # SUP 1.68 Upper QD1 LEU 62 - QG1 VAL 88 3.70 18 0.24 0.32 ++++++++++++ +*++ ++ # peak 2270 # SUP 2.25 Upper HB2 LEU 62 - HN ALA 116 5.03 17 0.28 0.37 +++++++*++++ +++++ # peak 2295 # SUP 1.50 HN GLN 59 - HB2 LEU 62 # SUP 3.40 HB2 LEU 62 - HN LEU 89 # SUP 0.75 Upper HG LEU 62 - HN ALA 63 4.73 16 0.25 0.36 ++++++++++*+ ++++ # peak 2299 # SUP 6.85 HG LEU 62 - HN ALA 117 # SUP 1.12 Upper HA ALA 61 - HB2 GLN 64 4.04 13 0.43 1.02 + ++ +++ +*++ +++ # peak 2330 # SUP 3.93 Upper HA ALA 61 - HB3 GLN 64 3.69 11 0.15 0.36 + +++ +* + ++ ++ # peak 2332 # SUP 4.34 HB2 GLU- 60 - HA ALA 61 # SUP 4.45 HB THR 56 - HB2 GLU- 60 # SUP 4.53 Upper HB3 GLN 64 - HN LEU 65 3.47 9 0.20 0.60 + +++ ++ ++ * # peak 2348 # SUP 0.02 HN LEU 65 - QB GLU- 67 # SUP 0.02 Upper HG3 GLN 64 - HN LEU 65 4.12 14 0.20 0.90 +++ ++++ *+ +++ + + # peak 2352 # SUP 9.24 Upper QD2 LEU 62 - QD2 LEU 65 3.67 13 0.18 0.36 + ++*+ ++ + ++ +++ # peak 2374 # SUP 9.47 Upper HN GLN 64 - HB2 LEU 65 5.15 14 0.14 0.30 + ++ ++++ +*++ +++ # peak 2389 # SUP 7.98 HN LEU 62 - HB2 LEU 65 # SUP 5.16 HB2 LEU 65 - HN LEU 93 # SUP 1.42 Upper QD PHE 47 - QD1 LEU 65 4.03 13 0.17 0.39 +* ++ ++ ++ + +++ + # peak 2398 # SUP 5.52 Upper QD2 LEU 65 - QD PHE 92 4.00 20 0.36 0.57 ++++++++++*+++++++++ # peak 2402 # SUP 5.28 Upper QG ARG+ 66 - QG1 VAL 88 4.44 6 0.06 0.25 + *++ + + # peak 2412 # SUP 5.12 Upper HE22 GLN 64 - HD3 ARG+ 66 5.29 15 0.18 0.36 ++*+++ ++++ ++++ + # peak 2433 # SUP 1.27 Upper HE22 GLN 64 - HD2 ARG+ 66 5.46 15 0.17 0.31 + ++ + ++++*+++++ + # peak 2435 # SUP 1.27 Upper HA GLN 64 - HG3 GLU- 67 4.26 17 0.18 0.34 +++++*++++++ +++ ++ # peak 2453 # SUP 2.77 Upper QG ARG+ 66 - HG2 GLU- 67 4.46 10 0.10 0.21 + ++ + + *+ + + + # peak 2456 # SUP 5.92 Upper QG ARG+ 66 - HG3 GLU- 67 4.82 20 0.40 0.54 +++*++++++++++++++++ # peak 2459 # SUP 5.61 Upper QB GLU- 67 - QD2 LEU 68 3.92 11 0.21 0.67 + +++ ++ + ++* + # peak 2463 # SUP 6.86 HB3 GLN 64 - HG LEU 65 # SUP 6.28 Upper HN GLU- 67 - HG3 GLU- 67 3.96 17 0.12 0.18 + ++++ +++++++++*+ + # peak 2468 # SUP 8.39 Upper HG2 GLU- 67 - HE22 GLN 71 4.30 9 0.11 0.20 * + + +++++ + # peak 2471 # SUP 3.69 Upper HA GLU- 67 - HN GLN 71 4.19 7 0.09 0.26 + + + +*+ + # peak 2481 # SUP 4.33 Upper HG2 GLN 64 - QD1 LEU 68 4.59 20 0.36 0.53 +++++++++++*++++++++ # peak 2497 # SUP 2.17 QD1 LEU 68 - HG2 GLN 71 # SUP 1.73 Upper HG3 GLN 64 - QD1 LEU 68 4.61 15 0.21 0.46 +++++++*++ + ++++ # peak 2499 # SUP 2.11 QD1 LEU 68 - HB3 CYS 69 # SUP 3.94 Upper QD2 LEU 68 - HG2 GLN 71 4.20 20 0.41 0.62 +++++++++++++++++*++ # peak 2507 # SUP 6.20 Upper HN GLN 64 - QD1 LEU 68 5.15 11 0.14 0.34 + +++ +*++ ++ + # peak 2513 # SUP 2.20 Upper QD1 LEU 68 - HN CYS 69 3.91 19 0.40 0.71 + +++++++++++++++++* # peak 2515 # SUP 6.68 Upper HN GLU- 67 - HG LEU 68 5.13 14 0.34 0.57 +++*+ + +++++ + ++ # peak 2527 # SUP 5.60 QE PHE 47 - HG LEU 68 # SUP 3.10 Upper HN LEU 68 - HG LEU 68 3.88 12 0.26 0.65 +++++ + ++ + + +* # peak 2528 # SUP 7.98 Upper QD PHE 47 - QD2 LEU 68 4.38 15 0.21 0.34 +++++ + +* +++++ ++ # peak 2530 # SUP 9.97 Upper QE PHE 47 - QD2 LEU 68 4.30 20 0.53 0.81 *+++++++++++++++++++ # peak 2531 # SUP 7.92 HN GLU- 67 - QD2 LEU 68 # SUP 7.03 QD2 LEU 68 - HN TRP 72 # SUP 3.60 Upper HN ARG+ 46 - QD2 LEU 68 4.55 18 0.34 0.54 ++++*+ ++++++++++ ++ # peak 2532 # SUP 4.27 Upper HN LEU 68 - QD2 LEU 68 3.72 6 0.14 0.49 + + + *+ + # peak 2534 # SUP 9.77 Upper HA ARG+ 66 - HB3 CYS 69 4.46 19 0.30 0.66 + +++++++++++++++++* # peak 2541 # SUP 0.96 Upper QD PHE 47 - HB3 CYS 69 4.89 8 0.08 0.30 ++ + ++ + * + # peak 2542 # SUP 5.44 Upper QD PHE 47 - HB2 CYS 69 4.78 16 0.32 0.52 ++++*+ + +++ +++++ + # peak 2547 # SUP 5.24 Upper HB3 CYS 69 - HB3 LEU 73 4.18 12 0.15 0.32 + + ++++ + * ++++ # peak 2562 # SUP 4.38 Upper HD2 ARG+ 70 - QD1 LEU 84 4.29 13 0.14 0.27 +++*++ +++ ++ ++ # peak 2570 # SUP 5.28 Upper QB ARG+ 70 - QD1 LEU 84 3.80 10 0.08 0.17 ++ ++ + + + *+ + # peak 2573 # SUP 5.41 QB ARG+ 70 - HB3 LEU 73 # SUP 5.12 Upper QB ARG+ 70 - HG2 ARG+ 70 2.40 20 0.16 0.17 *+++++++++++++++++++ # peak 2581 # SUP 6.00 Upper HB2 GLU- 53 - QG2 THR 56 4.02 7 0.09 0.20 + + *+ + + + # peak 2582 # SUP 7.50 QB ARG+ 70 - HB3 LEU 73 # SUP 5.12 Upper HD3 ARG+ 70 - HD2 PRO 75 4.74 10 0.10 0.23 ++ ++ + +* + ++ # peak 2590 # SUP 2.54 HD3 ARG+ 70 - HA GLN 71 # SUP 4.20 Upper HN ARG+ 66 - HD3 ARG+ 70 5.22 20 0.27 0.64 +++++++++++++++++*++ # peak 2598 # SUP 2.28 Upper HG2 GLN 71 - QG ARG+ 74 4.36 20 0.33 1.00 +++++++++++++++++*++ # peak 2614 # SUP 1.90 HG2 GLN 71 - HB3 LEU 73 # SUP 5.02 Upper HG3 GLN 71 - QG ARG+ 74 4.03 20 0.28 0.37 +++++++++++++++++++* # peak 2616 # SUP 1.73 HB3 LEU 73 - QG GLN 82 # SUP 2.04 HG3 GLN 71 - HB3 LEU 73 # SUP 4.49 Upper HN TRP 72 - HA ARG+ 74 4.59 10 0.09 0.18 + + +++ ++* ++ # peak 2671 # SUP 2.31 Upper HB3 ARG+ 74 - HD3 PRO 75 3.59 20 0.36 0.50 +*++++++++++++++++++ # peak 2677 # SUP 7.41 HD3 PRO 75 - HG LEU 84 # SUP 0.98 Upper HB3 ARG+ 74 - HD2 PRO 75 3.69 17 0.16 0.23 ++++++++++*++ + + ++ # peak 2684 # SUP 6.50 HD2 PRO 75 - HG LEU 84 # SUP 1.96 Upper HN LEU 73 - HD3 PRO 75 4.87 10 0.12 0.29 + + + ++ ++* ++ # peak 2703 # SUP 2.80 Upper HN ARG+ 74 - HD2 PRO 75 3.96 15 0.14 0.28 ++++ + ++++++ *+ ++ # peak 2706 # SUP 4.76 Upper HD3 PRO 97 - QD1 ILE 100 3.27 16 0.48 0.76 ++ +++++ ++ +++ ++*+ # peak 2728 # SUP 5.57 QD1 ILE 100 - QD ARG+ 103 # SUP 1.70 Upper HD2 PRO 97 - QD1 ILE 100 3.51 19 0.37 0.54 +++++++++++++++ +*++ # peak 2731 # SUP 0.02 HD3 PRO 58 - QD1 ILE 100 # SUP 0.02 HA GLU- 54 - QD1 ILE 100 # SUP 0.02 HD3 PRO 98 - QD1 ILE 100 # SUP 0.02 QD1 ILE 100 - HD2 PRO 126 # SUP 0.02 Upper HA GLU- 76 - HG2 GLU- 76 3.37 20 0.18 0.20 ++++++++++++++++++*+ # peak 2744 # SUP 4.93 Upper QD PHE 47 - QG1 VAL 88 4.58 20 0.47 0.59 ++++++*+++++++++++++ # peak 2761 # SUP 2.11 Upper QG1 VAL 77 - HN ARG+ 78 3.81 19 0.37 0.40 ++++++++++*++++ ++++ # peak 2764 # SUP 9.11 HN LEU 84 - QG1 VAL 88 # SUP 2.69 Upper HB2 ARG+ 78 - HD2 ARG+ 78 3.60 9 0.09 0.18 ++ + +++ *+ + # peak 2807 # SUP 7.31 Upper HD3 ARG+ 78 - HA MET 83 5.09 9 0.11 0.27 + + +++ ++ *+ # peak 2812 # SUP 0.02 Upper HB2 ARG+ 78 - HG2 ARG+ 78 2.73 20 0.20 0.29 +++++*++++++++++++++ # peak 2816 # SUP 8.05 Upper HN VAL 77 - HG3 ARG+ 78 5.32 19 0.24 0.32 ++++++++++*++++ ++++ # peak 2832 # SUP 7.28 Upper QD LYS+ 80 - QD1 LEU 84 4.40 12 0.15 0.34 ++ + +++ *++++ + # peak 2853 # SUP 3.57 Upper HB2 LYS+ 80 - QD1 LEU 84 4.50 8 0.12 0.44 ++ + *+ + + + # peak 2860 # SUP 3.16 Upper QB PRO 75 - HE3 LYS+ 80 4.83 6 0.05 0.25 + +*+ ++ # peak 2873 # SUP 1.50 Upper HA SER 79 - HE3 LYS+ 80 4.45 14 0.20 0.49 ++++ +++ *++ ++++ # peak 2876 # SUP 5.04 HB2 SER 79 - HE3 LYS+ 80 # SUP 6.15 Upper HB3 LYS+ 80 - QD LYS+ 80 3.34 13 0.16 0.31 ++++ +++ +*+ +++ # peak 2878 # SUP 7.98 Upper QB PRO 75 - QD LYS+ 80 3.79 6 0.08 0.55 + +*+ ++ # peak 2879 # SUP 1.50 QD LYS+ 80 - QB GLU- 85 # SUP 0.24 Upper HA GLU- 81 - HG2 GLU- 81 3.50 17 0.20 0.27 +++ ++++*++++++++ + # peak 2906 # SUP 4.97 Upper HN GLU- 81 - HG3 GLU- 81 4.16 15 0.13 0.22 +++ +++++++++*++ # peak 2913 # SUP 7.60 Upper QD1 LEU 73 - QB LEU 84 4.22 14 0.15 0.43 ++++++*+ ++ ++++ # peak 2939 # SUP 4.78 HB3 LEU 73 - QB LEU 84 # SUP 5.83 Upper HB3 LEU 73 - HG2 MET 83 4.60 20 0.44 0.53 +++++*++++++++++++++ # peak 2961 # SUP 7.50 Upper QD1 LEU 73 - HA MET 83 4.46 20 0.32 0.42 ++++++*+++++++++++++ # peak 2972 # SUP 7.92 HB3 LEU 73 - HA MET 83 # SUP 8.23 Upper HB3 MET 83 - HA LEU 84 4.38 15 0.20 0.35 +++ + ++++++++++ * # peak 2990 # SUP 5.00 HA LYS+ 80 - HB3 MET 83 # SUP 3.43 Upper QD1 LEU 73 - HG LEU 84 3.75 12 0.47 0.94 + + +*++ +++ + ++ # peak 2993 # SUP 3.99 HB3 LEU 73 - HG LEU 84 # SUP 4.84 Upper HB2 MET 83 - QB LEU 84 3.95 18 0.25 0.46 +++ +*+++++++++++ ++ # peak 3000 # SUP 7.37 HG3 GLU- 81 - QB LEU 84 # SUP 1.19 Upper HD2 PRO 75 - QD1 LEU 84 3.47 20 0.46 0.65 +++++++++++++++++*++ # peak 3006 # SUP 3.64 Upper HA PRO 75 - QD1 LEU 84 3.81 13 0.17 0.36 +++ ++ +++ +++ +* # peak 3007 # SUP 5.00 Upper QB LEU 84 - HN LEU 86 3.73 20 0.48 0.55 +++++*++++++++++++++ # peak 3009 # SUP 5.77 Upper QB LEU 84 - HN LEU 87 4.18 20 0.49 0.58 +++++++++++++*++++++ # peak 3011 # SUP 5.78 Upper HN LEU 84 - HG LEU 84 3.43 11 0.14 0.40 + + ++ +++* + + + # peak 3022 # SUP 5.78 Upper QD1 LEU 84 - HN LEU 86 4.41 20 0.33 0.65 +++++++++++++*++++++ # peak 3023 # SUP 4.39 Upper QB GLU- 85 - QG1 VAL 88 4.42 19 0.23 0.51 ++++++++++++ ++++*++ # peak 3033 # SUP 1.94 Upper HN GLU- 85 - HG3 GLU- 85 3.77 8 0.20 0.62 + ++ + *+ ++ # peak 3037 # SUP 5.66 Upper QD2 LEU 73 - HG LEU 86 4.25 9 0.38 0.91 ++ ++ ++ +*+ # peak 3066 # SUP 5.01 Upper QD2 LEU 73 - QD1 LEU 86 2.87 10 0.09 0.21 +*+++ +++ ++ # peak 3068 # SUP 6.95 Upper HH2 TRP 72 - HB3 LEU 86 4.62 12 0.12 0.24 + + ++ ++ +++ +*+ # peak 3072 # SUP 5.11 HZ2 TRP 72 - HB3 LEU 86 # SUP 5.81 Upper HZ2 TRP 72 - HB2 LEU 86 4.82 15 0.26 0.49 ++++++ ++++ + +*+ + # peak 3074 # SUP 4.51 HH2 TRP 72 - HB2 LEU 86 # SUP 4.87 Upper HN LEU 86 - HG LEU 86 3.39 9 0.19 0.53 ++ +* ++ +++ # peak 3075 # SUP 7.74 Upper HG LEU 86 - HN LEU 87 4.30 9 0.36 0.84 *+ ++ ++ +++ # peak 3076 # SUP 8.53 Upper QD2 LEU 122 - HN ARG+ 124 3.36 8 0.37 1.07 + *+ ++ + + + # peak 3079 # SUP 3.30 Upper HA LEU 84 - QD2 LEU 87 3.93 10 0.13 0.34 *++ ++ ++ +++ # peak 3124 # SUP 4.50 Upper QB LEU 84 - HA VAL 88 4.27 20 0.41 0.47 *+++++++++++++++++++ # peak 3138 # SUP 2.69 HA VAL 88 - HG LEU 89 # SUP 4.92 HB2 LEU 62 - HA VAL 88 # SUP 0.84 Upper QG ARG+ 66 - QG2 VAL 88 3.40 20 0.29 0.46 ++++++++*+++++++++++ # peak 3144 # SUP 0.02 HG2 LYS+ 80 - QG2 VAL 88 # SUP 0.02 HB3 LEU 73 - QG2 VAL 88 # SUP 0.02 Upper QB ARG+ 66 - QG1 VAL 88 3.08 7 0.07 0.26 ++* + ++ + # peak 3147 # SUP 6.11 Upper QD1 LEU 73 - QG2 VAL 88 3.64 9 0.09 0.22 + + *++ + + + + # peak 3148 # SUP 2.62 QD2 LEU 62 - QG2 VAL 88 # SUP 2.91 Upper QG2 VAL 88 - HG2 PRO 112 3.42 20 0.23 0.37 +++++*++++++++++++++ # peak 3149 # SUP 4.13 Upper HD2 ARG+ 66 - QG2 VAL 88 3.88 16 0.35 0.61 +++++++*++++ +++ + # peak 3150 # SUP 3.00 HA CYS 69 - QG2 VAL 88 # SUP 2.54 QG2 VAL 88 - HB2 PHE 92 # SUP 1.35 Upper HA GLU- 85 - QG2 VAL 88 3.53 15 0.15 0.35 +*++++++ ++ ++++ + # peak 3151 # SUP 3.11 Upper HN VAL 88 - QG1 VAL 88 3.58 20 0.13 0.13 +++++++++++++++++*++ # peak 3167 # SUP 6.82 Upper HN LEU 89 - QD1 LEU 89 4.03 20 0.18 0.24 +++++++++++++*++++++ # peak 3196 # SUP 7.29 Upper QD1 LEU 65 - HA GLN 91 4.41 6 0.07 0.38 + + *+ + + # peak 3219 # SUP 4.92 Upper HG2 GLN 91 - HA2 GLY 94 5.24 8 0.10 0.28 ++ + + * + ++ # peak 3222 # SUP 1.48 HG2 GLN 91 - HA1 GLY 94 # SUP 1.56 HA LEU 62 - HG2 GLN 91 # SUP 0.48 Upper QD PHE 50 - HA PHE 92 4.22 20 0.22 0.34 *+++++++++++++++++++ # peak 3240 # SUP 0.75 Upper QD1 LEU 93 - HA PRO 112 3.66 20 0.30 0.40 ++++*+++++++++++++++ # peak 3279 # SUP 1.90 QD1 LEU 93 - HA GLN 105 # SUP 2.34 HA PHE 92 - QD1 LEU 93 # SUP 5.56 HA GLN 91 - QD1 LEU 93 # SUP 3.15 Upper QD PHE 92 - HG LEU 93 4.44 8 0.08 0.28 + ++ + + ++* # peak 3284 # SUP 6.09 HG LEU 93 - HN LEU 96 # SUP 2.93 Upper HG LEU 93 - HN GLY 94 4.53 14 0.15 0.25 + + +++++++++ ++* # peak 3286 # SUP 6.92 QG PRO 75 - HN VAL 77 # SUP 3.25 Upper QD2 LEU 93 - HN GLN 105 4.64 19 0.28 0.46 +++++++++++++*+++++ # peak 3295 # SUP 2.61 Upper QD1 LEU 93 - HN GLY 94 4.45 20 0.25 0.31 ++*+++++++++++++++++ # peak 3298 # SUP 7.20 Upper QD1 LEU 93 - HN ALA 115 4.85 19 0.20 0.34 ++++++++++++* ++++++ # peak 3299 # SUP 1.38 QD1 LEU 93 - HN VAL 104 # SUP 2.55 Upper QD1 LEU 93 - HN GLN 105 4.91 20 0.33 0.47 ++++++++++++*+++++++ # peak 3301 # SUP 3.26 Upper HN LEU 93 - HA2 GLY 94 4.77 10 0.09 0.14 ++++ +++ + + * # peak 3305 # SUP 6.11 Upper HN LEU 93 - HA1 GLY 94 4.73 20 0.47 0.51 +++++++++++++++++*++ # peak 3309 # SUP 5.60 Upper HA LEU 93 - HG LEU 96 4.11 8 0.17 0.49 + + ++ *+ + + # peak 3330 # SUP 4.36 Upper HA1 GLY 94 - HB2 LEU 96 4.54 20 0.33 0.54 ++++++++*+++++++++++ # peak 3340 # SUP 1.20 HA2 GLY 94 - HB2 LEU 96 # SUP 1.48 Upper QD2 LEU 96 - HN VAL 119 5.07 20 0.56 0.82 ++++++++++++*+++++++ # peak 3351 # SUP 2.96 HN GLN 91 - QD2 LEU 96 # SUP 0.87 Upper HN LEU 96 - HG LEU 96 3.70 8 0.23 0.67 + + *+ ++ + + # peak 3360 # SUP 7.56 QD PHE 92 - HG LEU 96 # SUP 2.82 Upper HB2 PRO 97 - HB ILE 100 3.95 16 0.15 0.38 *+++ + +++++ ++ ++++ # peak 3393 # SUP 5.32 Upper HB2 PRO 97 - QD1 ILE 100 4.02 19 0.52 0.59 +++++*+++++++++ ++++ # peak 3396 # SUP 0.02 HB2 PRO 97 - QG2 ILE 100 # SUP 0.02 HB2 PRO 97 - QQG VAL 104 # SUP 0.02 HB2 PRO 97 - QD2 LEU 122 # SUP 0.02 Upper HA PRO 98 - HN GLN 101 3.89 19 0.24 0.36 +++++++ +++++++*++++ # peak 3438 # SUP 6.01 Upper QD1 LEU 96 - HG12 ILE 100 4.46 19 0.37 0.50 +++++++++++++++ +++* # peak 3468 # SUP 10.00 Upper QD1 LEU 96 - HG13 ILE 100 5.00 16 0.29 0.52 +++++++++++ *+ + + + # peak 3470 # SUP 9.76 Upper QB GLU- 99 - HG12 ILE 100 3.50 20 0.41 0.60 ++++++++++++*+++++++ # peak 3476 # SUP 6.28 HG12 ILE 100 - HB2 GLN 101 # SUP 6.16 HB3 PRO 97 - HG12 ILE 100 # SUP 4.06 HB3 PRO 58 - HG12 ILE 100 # SUP 0.44 HG12 ILE 100 - HG3 GLN 101 # SUP 5.60 Upper QD TYR 52 - QD1 ILE 100 4.12 19 0.29 0.45 ++++++++++*++++ ++++ # peak 3486 # SUP 1.24 Upper QD1 ILE 100 - HN GLN 101 4.31 19 0.35 0.41 +++++++++++++++ *+++ # peak 3489 # SUP 9.93 Upper HG12 ILE 100 - HN GLN 101 4.26 20 0.30 0.81 +++++++++++++++*++++ # peak 3493 # SUP 9.27 Upper HB3 GLN 101 - HG2 GLN 101 2.85 19 0.19 0.21 ++*++++ ++++++++++++ # peak 3511 # SUP 7.74 Upper HN LEU 96 - HA GLN 101 5.20 14 0.15 0.42 + + ++*+++ +++ + ++ # peak 3521 # SUP 8.23 Upper HN ILE 100 - HB2 GLN 101 3.93 19 0.26 0.43 +++++++ +++++++*++++ # peak 3532 # SUP 7.27 HB2 GLN 101 - HN ARG+ 103 # SUP 5.31 Upper HA ARG+ 103 - HG3 ARG+ 103 3.33 6 0.05 0.14 ++ * + ++ # peak 3544 # SUP 5.86 Upper QB ALA 102 - HA ARG+ 103 3.74 19 0.15 0.17 +++++++ ++++++++++*+ # peak 3558 # SUP 5.59 Upper QD ARG+ 103 - HN VAL 104 4.28 20 0.26 0.45 +++++++++++++++*++++ # peak 3561 # SUP 6.44 Upper HN ARG+ 103 - HA VAL 104 4.97 20 0.23 0.28 +++++++++++++++++++* # peak 3572 # SUP 6.61 Upper HB VAL 104 - HN GLN 105 3.80 6 0.08 0.24 + + + + * + # peak 3577 # SUP 4.93 Upper QD2 LEU 96 - QQG VAL 104 4.04 8 0.07 0.18 + + * + + + + + # peak 3592 # SUP 1.06 Upper QQG VAL 104 - HB3 LEU 118 3.24 13 0.16 0.37 ++ ++ +++ + +*+++ # peak 3593 # SUP 2.36 QB ALA 102 - QQG VAL 104 # SUP 7.61 Upper HN VAL 104 - QB GLN 105 4.09 19 0.27 0.76 + +++++++++++++++++* # peak 3604 # SUP 3.97 Upper HN GLN 105 - QG GLN 105 3.52 17 0.25 0.41 +++ +++ +++++*+++++ # peak 3605 # SUP 5.67 Upper QG GLN 105 - QA GLY 106 4.79 13 0.14 0.46 + * ++++ + ++++++ # peak 3606 # SUP 2.98 Upper QA GLY 121 - HB3 LEU 122 5.14 20 0.40 0.48 ++++++*+++++++++++++ # peak 3608 # SUP 4.93 Upper HG3 GLN 64 - HE21 GLN 64 3.67 20 0.34 0.41 ++++++++++*+++++++++ # peak 3627 # SUP 5.99 Upper QQG VAL 104 - HB3 ARG+ 108 3.67 17 0.22 0.43 +++++ +++++++ + *+++ # peak 3645 # SUP 3.91 Upper HN VAL 104 - HD3 ARG+ 108 4.77 19 0.25 0.45 +++ +*++++++++++++++ # peak 3653 # SUP 1.22 Upper HB3 PRO 109 - QD2 LEU 118 3.51 20 0.22 0.35 +++++++++++++++*++++ # peak 3685 # SUP 2.70 HB3 PRO 109 - QD1 LEU 118 # SUP 6.36 Upper HB3 PRO 109 - QB ALA 115 3.87 20 0.27 0.34 +++++++++++++++++++* # peak 3686 # SUP 6.09 Upper HA PRO 109 - HN GLY 110 3.18 20 0.24 0.27 ++++++*+++++++++++++ # peak 3693 # SUP 7.47 Upper HA PRO 109 - HA2 GLY 110 4.03 20 0.41 0.42 ++++++*+++++++++++++ # peak 3711 # SUP 6.10 Upper HB3 SER 111 - HD2 PRO 112 3.83 14 0.19 0.36 ++++++ +* ++++ + + # peak 3733 # SUP 6.16 Upper HB2 LEU 89 - HA PRO 112 4.68 18 0.29 0.46 +++++++++++++ +++ +* # peak 3741 # SUP 2.81 HA PRO 112 - HG3 GLU- 114 # SUP 3.32 Upper QD1 LEU 62 - HG3 PRO 112 4.40 16 0.41 0.53 ++++++++++++ +*++ # peak 3748 # SUP 7.01 Upper QD1 LEU 89 - HD2 PRO 112 4.53 19 0.35 0.62 +++++++* +++++++++++ # peak 3775 # SUP 3.32 QD2 LEU 93 - HD2 PRO 112 # SUP 0.75 Upper QD1 LEU 65 - HG2 PRO 112 4.42 7 0.08 0.22 + ++ *++ + # peak 3790 # SUP 2.12 QD1 LEU 87 - HG2 PRO 112 # SUP 1.32 Upper QD1 LEU 62 - HB3 PRO 112 4.05 16 0.33 0.48 ++++++*+++++ ++++ # peak 3791 # SUP 6.99 Upper HG3 GLU- 113 - HN GLU- 114 4.25 20 0.20 0.26 ++++++++++++*+++++++ # peak 3819 # SUP 6.64 Upper QD2 LEU 62 - HA GLU- 113 4.09 7 0.05 0.15 ++* + + + + # peak 3836 # SUP 7.26 Upper QB ALA 63 - HG2 GLU- 113 4.66 19 0.24 0.38 ++++++++ ++++++++*++ # peak 3841 # SUP 1.82 Upper HB3 GLU- 113 - HG3 GLU- 113 2.88 20 0.15 0.15 ++++++++*+++++++++++ # peak 3850 # SUP 5.00 HB3 PRO 112 - HG3 GLU- 113 # SUP 4.85 Upper HN SER 111 - QB GLU- 114 3.43 20 0.40 0.48 +++++++++++++++++++* # peak 3857 # SUP 5.63 Upper HN GLU- 113 - QB GLU- 114 3.95 20 0.27 0.37 +++++++++++++++++++* # peak 3861 # SUP 5.67 HN GLY 110 - QB GLU- 114 # SUP 4.81 Upper HA PRO 109 - HG3 GLU- 114 4.65 20 0.32 0.37 ++++++*+++++++++++++ # peak 3862 # SUP 2.00 Upper HN GLY 110 - HG3 GLU- 114 4.53 20 0.39 0.42 ++++++++++*+++++++++ # peak 3866 # SUP 4.64 HN GLU- 113 - HG3 GLU- 114 # SUP 6.85 Upper HN GLU- 114 - HG2 GLU- 114 3.38 20 0.23 0.27 +++++++++++++++++*++ # peak 3869 # SUP 6.32 Upper HA GLU- 114 - HN ALA 116 3.48 20 0.40 0.46 +++++++++++*++++++++ # peak 3874 # SUP 5.50 Upper HG2 GLU- 114 - QD2 LEU 118 3.70 11 0.10 0.18 ++ ++ + ++ ++*+ # peak 3879 # SUP 5.53 HG2 GLU- 114 - QD1 LEU 118 # SUP 2.53 Upper HA GLU- 114 - QD2 LEU 118 3.89 13 0.13 0.22 + + + *+ + ++ +++++ # peak 3882 # SUP 6.27 Upper HB2 LEU 118 - HN GLY 121 4.57 19 0.26 0.38 ++*+++++++++++++ +++ # peak 3907 # SUP 2.96 HN VAL 104 - HB2 LEU 118 # SUP 2.35 HN ALA 115 - HB2 LEU 118 # SUP 2.20 Upper HE22 GLN 107 - QD2 LEU 118 4.46 19 0.25 0.34 +++++++++++++++ *+++ # peak 3914 # SUP 3.63 HZ PHE 92 - QD2 LEU 118 # SUP 1.39 Upper HN ALA 115 - QD2 LEU 118 3.92 14 0.15 0.28 ++ ++*+++ ++ +++ + # peak 3917 # SUP 7.64 QD2 LEU 118 - HN GLY 121 # SUP 3.04 Upper HN VAL 104 - QD1 LEU 118 3.93 17 0.25 0.43 ++++++ ++ +*+++++++ # peak 3922 # SUP 2.78 HN ALA 115 - QD1 LEU 118 # SUP 3.45 QD1 LEU 118 - HN GLY 121 # SUP 3.57 Upper QB GLN 107 - QD2 LEU 118 3.41 20 0.23 0.40 +++++++++*++++++++++ # peak 3933 # SUP 3.22 Upper QG GLN 107 - QD2 LEU 118 3.58 17 0.23 0.37 ++++++ ++ ++*++++++ # peak 3934 # SUP 3.87 Upper HD2 PRO 109 - QD2 LEU 118 4.19 20 0.48 0.66 ++++++++++++*+++++++ # peak 3939 # SUP 3.97 Upper QD1 LEU 96 - HA VAL 119 4.78 20 0.52 0.71 +++++++*++++++++++++ # peak 3947 # SUP 3.71 Upper QD2 LEU 96 - QG1 VAL 119 3.18 8 0.09 0.26 + * + ++ + ++ # peak 3949 # SUP 2.96 Upper HG LEU 96 - QG1 VAL 119 3.30 7 0.08 0.27 + *++ + + + # peak 3952 # SUP 0.02 QG1 VAL 119 - HB2 LEU 122 # SUP 0.02 HG2 ARG+ 103 - QG1 VAL 119 # SUP 0.02 Upper HZ PHE 92 - HB VAL 119 4.50 16 0.17 0.29 +++++ +++*+ +++ +++ # peak 3966 # SUP 4.62 HE22 GLN 107 - HB VAL 119 # SUP 1.06 Upper HN VAL 119 - HB VAL 119 3.29 19 0.20 0.25 ++++++++++++ ++*++++ # peak 3967 # SUP 5.93 Upper HB VAL 119 - HN ASP- 120 3.64 19 0.35 0.46 ++++++++++*+ +++++++ # peak 3968 # SUP 6.08 Upper HA LEU 122 - HN ARG+ 123 3.42 15 0.17 0.22 + +++ +++ ++ ++++*+ # peak 3985 # SUP 7.40 Upper HG LEU 122 - HN ARG+ 123 4.05 6 0.08 0.57 + +* + + + # peak 3989 # SUP 8.13 Upper HN ARG+ 103 - QD1 LEU 122 4.44 11 0.11 0.24 +++ ++ *+ + +++ # peak 3994 # SUP 4.31 Upper HN LEU 122 - QD1 LEU 122 3.25 8 0.17 0.50 ++ ++ *+ + + # peak 3995 # SUP 7.41 Upper QA GLY 121 - HG LEU 122 4.25 15 0.15 0.37 ++*++ + +++ ++++++ # peak 4003 # SUP 5.05 Upper HA LEU 118 - HG LEU 122 4.30 14 0.20 0.35 * +++ ++ ++ ++++++ # peak 4004 # SUP 1.50 Upper HA VAL 119 - QD1 LEU 122 3.28 6 0.09 0.47 + + ++ * + # peak 4006 # SUP 3.58 Upper QD ARG+ 103 - QD2 LEU 122 3.48 6 0.08 0.38 + ++ + * + # peak 4008 # SUP 4.39 Upper HB2 LEU 122 - QD2 LEU 122 2.72 8 0.14 0.40 ++ ++ *+ + + # peak 4012 # SUP 7.47 HG2 ARG+ 103 - QD2 LEU 122 # SUP 3.71 Upper HB2 LEU 122 - QD1 LEU 122 2.51 6 0.05 0.18 * + ++ + + # peak 4014 # SUP 6.66 Upper QD1 ILE 100 - QB ARG+ 123 3.23 18 0.24 0.44 ++++++ +*+++++ +++++ # peak 4039 # SUP 3.09 QD2 LEU 122 - QB ARG+ 123 # SUP 4.95 QD1 LEU 122 - QB ARG+ 123 # SUP 3.70 Upper HN ARG+ 123 - QD ARG+ 123 4.51 7 0.07 0.27 + ++ * + ++ # peak 4041 # SUP 6.77 Upper QD2 LEU 96 - HB3 GLN 101 5.25 19 0.32 0.72 +++++++*+++++++++++ # peak 4064 # SUP 9.14 Upper HA PRO 98 - HG3 GLN 101 4.25 6 0.06 0.14 + ++ + * + # peak 4094 # SUP 3.73 HG3 GLN 101 - HA ALA 102 # SUP 3.98 HA GLU- 99 - HG3 GLN 101 # SUP 2.67 Upper HA ALA 102 - QG GLN 105 3.63 12 0.17 0.41 +++ +++ ++++ + * # peak 4095 # SUP 5.92 HA PRO 98 - HG2 GLN 101 # SUP 4.34 HG2 GLN 101 - HA ALA 102 # SUP 4.62 Upper HN LEU 96 - HG3 GLN 101 5.07 19 0.28 0.36 +++++++ ++++*+++++++ # peak 4101 # SUP 7.76 Upper HG3 GLN 101 - HN ARG+ 103 4.87 19 0.29 0.49 +++++++ +++++++*++++ # peak 4102 # SUP 5.30 HN ILE 100 - HG3 GLN 101 # SUP 6.54 Upper HN GLN 101 - HG2 GLN 101 3.68 19 0.35 0.42 +++++++ +++++++*++++ # peak 4109 # SUP 9.44 Upper QD TYR 52 - HB THR 56 4.25 20 0.21 0.27 ++++++++++++++++++*+ # peak 44 # SUP 5.41 QD TYR 52 - HA THR 56 # SUP 4.57 QD TYR 52 - HA ALA 55 # SUP 3.61 Upper QE TYR 52 - HA THR 56 4.33 18 0.18 0.26 *++++ +++ ++++++++++ # peak 47 # SUP 4.55 QE TYR 52 - HB THR 56 # SUP 6.54 QE TYR 52 - HA ALA 55 # SUP 4.34 Upper HN ARG+ 44 - HD1 TRP 72 4.80 19 0.21 0.34 +++++++++++++*+ ++++ # peak 54 # SUP 3.69 Upper QE TYR 52 - HN ILE 100 4.80 20 0.38 0.57 +++++++*++++++++++++ # peak 56 # SUP 2.11 Upper QE PHE 50 - QD TYR 52 4.02 20 0.39 0.52 ++++*+++++++++++++++ # peak 60 # SUP 3.23 Upper QE PHE 50 - HN LEU 68 5.17 20 0.47 0.68 ++++++++++++++++*+++ # peak 77 # SUP 1.21 Upper QE PHE 50 - HN LEU 62 5.39 10 0.09 0.21 + ++++* + + ++ # peak 78 # SUP 1.50 Upper HZ PHE 47 - HN CYS 69 5.43 19 0.36 0.66 +++++++++++*++++++ + # peak 86 # SUP 2.96 Upper QD PHE 47 - HN ARG+ 70 5.43 19 0.33 0.50 ++++++++ +++*+++++++ # peak 97 # SUP 3.38 Upper HZ2 TRP 72 - HA LEU 87 5.14 20 0.33 0.41 +++++++++++++++++++* # peak 121 # SUP 4.29 Upper HN ARG+ 70 - HE3 TRP 72 5.33 19 0.17 0.29 ++++ +++++++++*+++++ # peak 136 # SUP 2.30 Upper QD PHE 92 - QG1 VAL 119 4.80 11 0.13 0.28 + ++++ + ++* ++ # peak 151 # SUP 2.39 Upper QE PHE 92 - HD3 PRO 97 5.19 10 0.11 0.25 ++ + + + + +*+ + # peak 155 # SUP 2.61 Upper QE PHE 92 - QB ALA 95 4.90 20 0.59 0.81 ++++++++++++++*+++++ # peak 160 # SUP 4.16 Upper HB3 CYS 69 - HZ2 TRP 72 4.53 20 0.53 0.71 ++++++++++++++*+++++ # peak 188 # SUP 1.14 HZ2 TRP 72 - QB GLU- 90 # SUP 0.75 Upper HZ2 TRP 72 - HB3 LEU 86 4.54 20 0.51 0.64 ++++++++++++++++++*+ # peak 191 # SUP 5.81 HZ2 TRP 72 - HB3 LEU 73 # SUP 8.25 Upper HZ2 TRP 72 - HB3 LEU 73 4.75 20 0.33 0.43 +++++++++++++++*++++ # peak 194 # SUP 8.25 HZ2 TRP 72 - QD1 LEU 86 # SUP 4.38 Upper HE3 TRP 72 - HB3 LEU 73 4.77 20 0.40 0.64 ++++++++++++++++*+++ # peak 208 # SUP 8.53 QD2 LEU 68 - HE3 TRP 72 # SUP 1.61 Upper HB2 TRP 72 - HZ3 TRP 72 4.65 20 0.32 0.37 +++++*++++++++++++++ # peak 212 # SUP 5.00 Upper HB3 TRP 72 - HZ3 TRP 72 4.77 20 0.75 0.80 ++++++*+++++++++++++ # peak 214 # SUP 0.02 Upper HG3 PRO 40 - HD1 TRP 72 4.76 6 0.06 0.17 ++ + * + + # peak 222 # SUP 2.49 Upper QB ALA 43 - HD1 TRP 72 3.69 20 0.54 0.60 ++++*+++++++++++++++ # peak 223 # SUP 6.28 HD1 TRP 72 - HB3 LEU 73 # SUP 7.99 Upper HD1 TRP 72 - HB3 LEU 73 4.58 20 0.25 0.31 ++++++*+++++++++++++ # peak 225 # SUP 7.99 Upper QE TYR 52 - QB ALA 61 3.40 20 0.45 0.73 ++++++++++++++*+++++ # peak 233 # SUP 4.24 Upper QE TYR 52 - QB ALA 55 4.97 20 0.46 0.55 ++++++++++++++++*+++ # peak 235 # SUP 5.00 Upper QD TYR 52 - QB ALA 55 5.10 20 0.62 0.66 ++++++++++++++++*+++ # peak 247 # SUP 0.02 QD TYR 52 - QB ALA 102 # SUP 0.02 QD TYR 52 - HB3 LEU 118 # SUP 0.02 Upper HE1 HIS 51 - HB3 GLU- 53 5.18 8 0.09 0.13 * + + +++ + + # peak 260 # SUP 0.75 Upper HZ PHE 47 - HA CYS 69 5.50 6 0.06 0.28 + *++ + + # peak 285 # SUP 0.75 HZ PHE 47 - HB2 PHE 92 # SUP 1.41 Upper HZ PHE 47 - QG2 VAL 88 4.33 14 0.16 0.30 ++ + +*++++ ++ ++ + # peak 294 # SUP 5.42 Upper QE PHE 47 - HG LEU 65 4.37 14 0.23 0.43 + ++*++++ ++ + +++ # peak 317 # SUP 5.52 QE PHE 47 - QD2 LEU 68 # SUP 7.92 Angle PSI PHE 47 311.00 331.00 20 8.81 13.29 +++++++*++++++++++++ Angle PSI THR 56 345.00 15.00 20 11.99 14.05 +++++++++++++++++*++ Angle PHI ALA 61 288.00 308.00 18 6.56 11.36 +++ +++++*+++++++++ Angle PHI GLN 64 282.00 302.00 14 5.66 9.45 +++++ + + + ++++*+ Angle PSI LEU 68 308.00 328.00 20 7.56 9.21 ++++++++++++++++++*+ Angle PHI ARG+ 70 287.00 307.00 6 2.70 6.34 + ++ + * + Angle PSI ARG+ 70 309.00 329.00 12 5.38 7.84 +++++ + ++ +++ * Angle PSI GLN 71 313.00 343.00 19 8.58 11.57 +++++*+++++++++++ ++ Angle PSI LYS+ 80 312.00 332.00 19 9.69 14.76 ++++++++++ +++*+++++ Angle PSI GLU- 81 310.00 330.00 13 6.51 14.51 ++ +++++ ++ ++ + * Angle PHI GLN 82 284.00 304.00 9 5.43 12.40 + ++++ + ++* Angle PSI GLN 82 312.00 332.00 18 8.24 14.60 ++++++++++++ +++++ * Angle PHI MET 83 285.00 305.00 20 23.67 36.62 ++++++++++++++++++*+ Angle PHI LEU 84 287.00 307.00 20 11.41 13.80 +++++++++++++++++*++ Angle PSI LEU 84 308.00 328.00 18 8.85 11.56 +++++ ++*++++ ++++++ Angle PHI GLU- 85 285.00 305.00 20 11.82 13.76 ++++++++++++++++++*+ Angle PSI GLU- 85 306.00 326.00 20 9.75 11.45 +++*++++++++++++++++ Angle PHI LEU 87 283.00 303.00 19 10.68 15.78 +*+++++++++++ ++++++ Angle PHI VAL 88 282.00 302.00 20 13.42 16.12 +++++++++++*++++++++ Angle PHI LEU 89 290.00 310.00 14 5.43 7.71 + + +++ + +*++ + +++ Angle PHI GLN 91 286.00 306.00 8 4.72 6.38 *+ + + ++ + + Angle PSI GLN 91 314.00 334.00 11 5.03 7.28 *+ ++ + ++ + ++ + Angle PSI PRO 97 132.20 154.90 20 22.75 24.82 +++++++++*++++++++++ Angle PSI PRO 98 314.00 332.00 19 6.83 9.25 *+++++++++++ +++++++ Angle PHI GLU- 99 284.00 304.00 20 10.19 12.45 ++*+++++++++++++++++ Angle PHI ILE 100 287.00 307.00 19 12.59 17.96 +++*+++++++++++ ++++ Angle PSI ILE 100 308.00 328.00 19 6.77 10.13 +++++++ ++++*+++++++ Angle PHI GLN 101 289.00 309.00 6 4.41 10.87 + * +++ + Angle PSI ALA 102 309.00 329.00 15 5.62 7.65 ++++ ++ +++* ++ +++ Angle PSI ARG+ 103 307.00 327.00 6 3.99 6.83 * ++ + ++ Angle PHI GLN 105 288.00 308.00 8 3.77 9.60 + +++ ++ + * Angle PHI GLY 110 58.00 92.00 20 10.01 11.79 ++++++++++++*+++++++ Angle PHI GLU- 114 286.00 306.00 20 7.14 8.92 +++++++*++++++++++++ 393 violated distance constraints. 33 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.28 +/- 0.06 A (0.19..0.40 A) Average heavy atom RMSD to mean : 0.70 +/- 0.06 A (0.60..0.85 A)