Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 40.51 281 84.2 0.87 28 31.1 0.44 28 361.4 23.45 2 41.02 291 85.3 0.73 28 29.7 0.48 29 354.1 23.34 3 42.78 290 87.2 0.80 37 31.7 0.49 29 360.5 20.12 4 43.04 291 88.6 0.84 32 30.9 0.55 28 339.8 24.51 5 43.24 286 87.8 0.87 36 30.6 0.48 28 362.4 24.80 6 43.87 296 88.7 0.68 32 34.6 0.61 30 361.2 23.57 7 43.87 297 90.3 1.10 26 30.7 0.43 26 346.0 23.32 8 44.08 280 86.3 0.99 27 34.0 0.50 31 373.2 23.76 9 44.37 295 88.9 0.90 34 31.1 0.38 28 361.0 21.71 10 44.40 292 88.8 1.03 38 31.5 0.48 32 360.0 22.56 11 44.48 292 88.1 0.87 32 34.0 0.49 36 385.4 24.20 12 44.52 298 86.8 0.76 42 35.6 0.52 27 332.6 22.15 13 45.59 294 89.6 0.95 35 37.5 0.48 30 358.5 20.04 14 45.71 272 89.2 0.79 30 32.0 0.49 25 351.2 25.03 15 45.95 297 90.2 0.94 34 34.5 0.47 29 380.0 23.00 16 46.27 296 91.7 1.08 30 32.7 0.34 27 333.0 24.38 17 46.28 297 91.1 0.94 35 35.0 0.47 26 345.8 24.45 18 46.38 294 89.9 0.98 35 34.3 0.51 30 369.9 23.00 19 46.56 294 89.4 1.18 41 34.2 0.46 24 348.5 19.42 20 46.86 295 91.7 1.12 32 33.5 0.40 32 384.0 22.06 Ave 44.49 291 88.7 0.92 33 33.0 0.47 29 358.4 22.94 +/- 1.73 7 2.0 0.13 4 2.0 0.06 3 14.8 1.58 Min 40.51 272 84.2 0.68 26 29.7 0.34 24 332.6 19.42 Max 46.86 298 91.7 1.18 42 37.5 0.61 36 385.4 25.03 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 HA GLU- 41 - HN LEU 45 4.82 16 0.29 0.49 ++++*++ +++ ++++ ++ # peak 130 # SUP 1.39 Upper HN PHE 50 - HN HIS 51 4.50 19 0.15 0.17 ++++++++++++ +++*+++ # peak 140 # SUP 5.34 Upper HD3 ARG+ 70 - HN GLN 71 4.87 20 0.21 0.28 +++++++++++*++++++++ # peak 273 # SUP 6.98 HN GLN 71 - HD3 PRO 75 # SUP 2.79 Upper HD2 ARG+ 70 - HN GLN 71 4.87 20 0.20 0.33 +++++++++++++++++*++ # peak 274 # SUP 7.05 HN GLN 71 - HA LEU 73 # SUP 3.44 Upper HN ARG+ 78 - HB3 SER 79 5.34 9 0.09 0.17 + + *++++ ++ # peak 301 # SUP 4.38 HD2 PRO 75 - HN ARG+ 78 # SUP 4.62 Upper HN GLU- 90 - HD3 PRO 112 5.30 6 0.06 0.25 ++ +* + + # peak 411 # SUP 2.48 HN GLU- 90 - HA LEU 93 # SUP 2.20 HN GLU- 90 - HA1 GLY 94 # SUP 1.09 HN GLU- 90 - HA2 GLY 94 # SUP 1.10 HA LEU 62 - HN GLU- 90 # SUP 0.64 Upper HA GLN 101 - HE22 GLN 101 5.40 20 0.24 0.45 ++++++++*+++++++++++ # peak 477 # SUP 7.04 Upper HN GLN 101 - HE22 GLN 101 5.50 8 0.16 0.46 + + ++ ++ *+ # peak 482 # SUP 8.36 Upper HN GLN 107 - HD3 PRO 109 4.67 10 0.08 0.25 +++++ +* + + + # peak 529 # SUP 1.93 Upper QD ARG+ 103 - HN GLN 107 5.50 6 0.06 0.21 ++ + * + + # peak 530 # SUP 0.62 Upper HN SER 111 - HN GLU- 114 4.26 7 0.08 0.18 + + ++ +* + # peak 563 # SUP 5.42 Upper HA GLU- 113 - HN ALA 117 4.62 19 0.27 0.45 ++++++++++++*+++ +++ # peak 575 # SUP 3.10 HD3 PRO 58 - HN ALA 117 # SUP 1.50 Upper HN VAL 119 - HA ASP- 120 5.09 19 0.18 0.22 ++++++++++ ++*++++++ # peak 626 # SUP 4.22 Upper HN GLY 39 - HD3 PRO 40 4.21 11 0.09 0.22 +++ + *++ + + ++ # peak 641 # SUP 4.34 Upper HA GLU- 41 - HE ARG+ 44 5.50 6 0.05 0.24 + + *+ + + # peak 650 # SUP 0.81 Upper HN LEU 45 - QB ARG+ 46 4.43 10 0.10 0.21 + ++ + +* + + ++ # peak 684 # SUP 5.38 Upper HN LEU 45 - HG LEU 45 3.51 13 0.10 0.34 ++ *++ + + ++++ + + # peak 686 # SUP 8.65 QB ALA 43 - HN LEU 45 # SUP 7.52 HN LEU 45 - QG ARG+ 46 # SUP 5.91 Upper HN GLU- 41 - HG3 GLU- 41 3.85 9 0.15 0.45 ++ + ++ + *++ # peak 735 # SUP 5.46 Upper HA ILE 100 - HN VAL 104 4.22 15 0.18 0.39 + +++++++++ +*++ + # peak 737 # SUP 5.35 Upper HN PHE 50 - QD1 LEU 68 5.11 12 0.21 0.44 + ++*+ ++ + ++ ++ # peak 778 # SUP 2.08 Upper HN TYR 52 - HG LEU 96 5.50 9 0.16 0.73 * + +++ ++ ++ # peak 793 # SUP 0.98 Upper HN GLY 57 - HG3 GLU- 60 5.16 15 0.17 0.35 +++ +++*++ ++ ++++ # peak 824 # SUP 4.80 Upper HG2 GLN 59 - HE22 GLN 59 3.84 9 0.14 0.32 + + ++ * + + ++ # peak 828 # SUP 5.81 Upper HN GLN 59 - HG2 GLN 59 3.73 12 0.23 0.52 + + +++* + + + +++ # peak 835 # SUP 7.48 Upper HN GLN 59 - HB2 LEU 62 5.30 12 0.12 0.24 ++ + ++ +++++* + # peak 838 # SUP 3.43 Upper HE21 GLN 59 - QB ALA 117 4.79 6 0.05 0.22 + + + + * + # peak 849 # SUP 2.44 Upper HE21 GLN 59 - QD2 LEU 62 5.50 19 0.32 0.54 ++++++* ++++++++++++ # peak 853 # SUP 2.53 Upper HN GLU- 60 - HG2 GLU- 60 3.82 6 0.06 0.13 *+ + + + + # peak 860 # SUP 5.37 HN GLU- 60 - HG3 GLU- 60 # SUP 5.66 HB2 PRO 58 - HN GLU- 60 # SUP 2.84 Upper QE TYR 52 - HN ALA 61 5.12 9 0.10 0.27 *+ + ++++ ++ # peak 871 # SUP 0.75 Upper HN LEU 62 - HA ALA 63 4.59 20 0.28 0.44 ++++++++*+++++++++++ # peak 876 # SUP 4.18 HD2 PRO 58 - HN LEU 62 # SUP 2.43 HN LEU 62 - HA GLN 64 # SUP 2.53 Upper HG3 GLN 59 - HN LEU 62 4.83 8 0.09 0.24 + + + + ++* + # peak 880 # SUP 6.39 HN LEU 62 - HG2 GLU- 113 # SUP 2.93 HN LEU 62 - HG3 GLN 64 # SUP 3.65 Upper HN LEU 62 - HG LEU 62 3.43 8 0.25 0.74 +*+ + ++ + + # peak 884 # SUP 8.07 Upper HN ALA 63 - HG2 GLU- 113 4.87 20 0.40 0.67 ++++++++++++*+++++++ # peak 896 # SUP 2.80 HG3 GLN 59 - HN ALA 63 # SUP 4.44 Upper HN ALA 63 - QD1 LEU 65 5.38 20 0.27 0.39 ++++++++++*+++++++++ # peak 906 # SUP 6.49 Upper HE21 GLN 64 - QD1 LEU 68 5.50 20 0.29 0.52 +++++++++++*++++++++ # peak 920 # SUP 3.00 Upper QB ALA 63 - HN LEU 65 4.45 13 0.13 0.33 +++ +++*++ + +++ # peak 934 # SUP 6.85 Upper HN GLU- 67 - QD2 LEU 68 4.94 14 0.23 0.57 + + + ++++*+++++ + # peak 956 # SUP 7.36 HG LEU 65 - HN GLU- 67 # SUP 3.71 Upper HB3 TRP 72 - HN ARG+ 74 5.31 15 0.12 0.19 +++++++++ +++ + +* # peak 993 # SUP 5.42 Upper HN VAL 77 - HB3 ARG+ 78 4.37 20 0.38 0.59 ++++++++*+++++++++++ # peak 1019 # SUP 7.17 Upper HG2 GLU- 76 - HN ARG+ 78 5.01 20 0.15 0.19 ++++++++*+++++++++++ # peak 1023 # SUP 6.05 Upper HG3 LYS+ 80 - HN GLU- 81 4.75 12 0.16 0.33 +++++ + *+ + + + + # peak 1047 # SUP 9.71 Upper HN GLU- 81 - HG3 GLU- 81 3.94 16 0.22 0.42 +++++*+++ ++++ +++ # peak 1051 # SUP 7.40 Upper HN GLN 82 - QG GLN 82 3.50 6 0.11 0.38 * + ++ + + # peak 1056 # SUP 5.26 Upper HG2 LYS+ 80 - HN GLN 82 4.68 14 0.26 0.60 +++++ + *+ +++ +++ # peak 1061 # SUP 4.21 HN GLN 82 - HB3 MET 83 # SUP 4.55 Upper HG3 GLU- 81 - HN GLU- 85 3.50 16 0.27 0.74 ++ ++++++ ++ ++ *+++ # peak 1083 # SUP 3.03 HB2 MET 83 - HN GLU- 85 # SUP 6.21 Upper HN GLU- 85 - HB VAL 88 3.43 20 0.28 0.40 ++++++++++*+++++++++ # peak 1084 # SUP 5.60 HN GLU- 85 - HB2 LEU 87 # SUP 5.67 Upper HN GLU- 85 - HG2 GLU- 85 3.44 16 0.24 0.44 *++++ ++++++++++ + # peak 1085 # SUP 5.76 HG2 GLU- 81 - HN GLU- 85 # SUP 2.24 Upper HB2 GLU- 81 - HN GLU- 85 3.66 16 0.26 0.63 ++++ ++* + ++++ ++++ # peak 1086 # SUP 2.06 QB GLN 82 - HN GLU- 85 # SUP 1.52 Upper HN LEU 86 - HB VAL 88 4.09 14 0.12 0.21 +*++ +++ + ++ + + ++ # peak 1092 # SUP 3.94 HN LEU 86 - HB2 LEU 87 # SUP 7.86 Upper HN ALA 95 - QD1 LEU 96 4.95 10 0.11 0.37 + + +++++ + *+ # peak 1113 # SUP 6.08 Upper HG LEU 87 - HN VAL 88 4.11 13 0.11 0.28 ++++ + ++++ +* ++ # peak 1118 # SUP 8.50 HN VAL 88 - HG3 PRO 112 # SUP 4.09 HG LEU 86 - HN VAL 88 # SUP 5.04 HG LEU 84 - HN VAL 88 # SUP 2.00 Upper QD1 LEU 87 - HN LEU 89 4.02 20 0.23 0.41 ++++*+++++++++++++++ # peak 1132 # SUP 3.63 QD1 LEU 65 - HN LEU 89 # SUP 0.45 Upper HN GLU- 90 - QD2 LEU 93 4.23 20 0.46 0.72 +++++++++++++++++*++ # peak 1147 # SUP 3.40 QD1 LEU 65 - HN GLU- 90 # SUP 2.42 Upper HN GLU- 90 - QD1 LEU 93 4.71 17 0.19 0.33 ++++ +*+ ++++++++++ # peak 1148 # SUP 2.32 Upper HN GLN 91 - QD PHE 92 5.20 20 0.51 0.58 ++++++++++++++*+++++ # 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 5.12 9 0.26 0.69 + + + +++* ++ # peak 1153 # SUP 0.02 HG2 ARG+ 44 - HN GLN 91 # SUP 0.02 Upper QG1 VAL 88 - HN GLN 91 4.31 20 0.28 0.36 ++++++++++++*+++++++ # peak 1159 # SUP 3.40 HN GLN 91 - QD1 LEU 93 # SUP 2.07 Upper HB2 LEU 89 - HN LEU 93 5.25 15 0.15 0.32 + *+++ +++ ++++ +++ # peak 1175 # SUP 0.66 Upper HN GLY 94 - QD1 LEU 96 5.29 10 0.09 0.17 + + + ++++ + *+ # peak 1181 # SUP 8.97 Upper QD1 LEU 96 - HE22 GLN 101 5.50 20 0.29 0.44 +++++++++++*++++++++ # peak 1209 # SUP 10.00 Upper HB2 GLN 101 - HN ALA 102 3.50 9 0.07 0.16 ++++++* + + # peak 1213 # SUP 7.89 HG3 GLN 101 - HN ALA 102 # SUP 8.19 Upper HN GLY 110 - HG3 GLU- 114 4.97 18 0.36 0.57 ++++++++ *+ ++++++++ # peak 1253 # SUP 3.50 HB2 LEU 89 - HN GLY 110 # SUP 0.75 Upper QB ALA 115 - HN ALA 117 4.04 20 0.34 0.39 +++++++++++++*++++++ # peak 1295 # SUP 4.67 HG LEU 62 - HN ALA 117 # SUP 1.14 Upper QG GLN 107 - HN VAL 119 4.66 16 0.18 0.29 +++++++ + + ++++*++ # peak 1308 # SUP 1.81 HG3 GLN 59 - HN VAL 119 # SUP 0.61 Upper HB2 LEU 118 - HN VAL 119 3.68 18 0.35 0.46 ++++*+++++++++++ ++ # peak 1310 # SUP 6.47 Upper HB VAL 119 - HN GLY 121 4.83 6 0.07 0.17 + + * +++ # peak 1317 # SUP 4.49 HG2 PRO 58 - HN GLY 121 # SUP 2.23 Upper HN GLY 121 - HB2 LEU 122 4.70 17 0.29 0.43 + ++++++++++++++ +* # peak 1319 # SUP 4.84 Upper HN LEU 122 - HB3 LEU 122 3.48 16 0.10 0.14 + +++++++++*+ ++ ++ # peak 1327 # SUP 7.44 Upper HN TRP 72 - QD2 LEU 73 5.36 16 0.16 0.45 ++++ ++ + ++++*++++ # peak 1341 # SUP 9.21 Upper HB2 GLU- 41 - HG2 GLU- 41 2.52 12 0.16 0.50 +++ +++ + ++ ++ * # peak 26 # SUP 3.24 Upper HA THR 56 - QG2 THR 56 2.96 8 0.08 0.19 + +++ ++ *+ # peak 111 # SUP 3.63 Upper HA THR 56 - HB THR 56 2.52 20 0.30 0.36 ++++*+++++++++++++++ # peak 112 # SUP 3.31 Upper HA GLN 64 - HG2 GLN 64 3.46 15 0.15 0.24 +++++ + ++ *+++ +++ # peak 159 # SUP 8.14 Upper HA LEU 65 - QD1 LEU 65 3.64 14 0.11 0.20 ++ ++ * +++++++++ # peak 167 # SUP 6.63 Upper HA LEU 68 - QD1 LEU 68 3.56 8 0.08 0.36 + + *+++ ++ # peak 195 # SUP 6.59 Upper HA ARG+ 70 - HD2 ARG+ 70 3.62 20 0.36 0.43 *+++++++++++++++++++ # peak 214 # SUP 5.86 HA ARG+ 70 - HA LEU 73 # SUP 3.47 Upper HA LEU 84 - HG LEU 84 3.21 8 0.15 0.44 ++ ++ + ++ * # peak 317 # SUP 3.96 HA LEU 84 - HG LEU 87 # SUP 3.62 Upper HA GLU- 85 - HG3 GLU- 85 3.18 20 0.29 0.36 ++++++++*+++++++++++ # peak 325 # SUP 2.93 HA GLU- 85 - HB2 LEU 89 # SUP 1.34 Upper HB2 LEU 86 - HG LEU 86 2.69 9 0.15 0.34 ++ ++*+ + + + # peak 342 # SUP 6.59 Upper HA LEU 87 - HG LEU 87 3.42 20 0.25 0.39 +++++++++++++++*++++ # peak 347 # SUP 6.57 HG LEU 86 - HA LEU 87 # SUP 6.11 Upper HA ARG+ 103 - HB2 ARG+ 103 2.91 9 0.07 0.15 + +++ + ++ + * # peak 443 # SUP 6.49 Upper HA GLU- 114 - HG3 GLU- 114 3.14 20 0.34 0.42 ++++++++*+++++++++++ # peak 502 # SUP 4.26 Upper HA LEU 118 - QD2 LEU 118 2.91 20 0.35 0.45 *+++++++++++++++++++ # peak 530 # SUP 5.60 HA LEU 118 - QD1 LEU 118 # SUP 5.95 Upper HA LEU 122 - HG LEU 122 3.10 11 0.13 0.50 + ++++ ++++ *+ # peak 563 # SUP 0.02 HA LEU 122 - HB3 GLU- 125 # SUP 0.02 Upper HA THR 56 - QG2 THR 56 2.77 20 0.24 0.31 +++++++++++++++*++++ # peak 704 # SUP 3.63 HA GLU- 53 - QG2 THR 56 # SUP 5.93 Upper HA LYS+ 80 - HG3 LYS+ 80 3.64 6 0.15 0.53 + + * ++ + # peak 730 # SUP 8.00 Upper HA LEU 45 - QD1 LEU 45 3.62 8 0.09 0.25 + + + * + + + + # peak 761 # SUP 5.98 Upper HA LEU 68 - QD2 LEU 68 2.84 6 0.08 0.29 + + +* ++ # peak 809 # SUP 6.52 Upper HA LEU 84 - HG LEU 84 3.41 7 0.08 0.29 ++ + + ++ * # peak 812 # SUP 3.96 Upper HA LEU 89 - QD1 LEU 89 3.53 19 0.26 0.36 +++++ ++++++*+++++++ # peak 859 # SUP 5.27 Upper HA LEU 118 - QD1 LEU 118 3.52 20 0.33 0.46 ++++++++++++*+++++++ # peak 886 # SUP 5.95 HA ARG+ 103 - QD1 LEU 118 # SUP 1.49 Upper HA LEU 122 - QD1 LEU 122 3.36 20 0.46 0.53 ++++++++*+++++++++++ # peak 933 # SUP 5.62 QD1 LEU 122 - HA ARG+ 123 # SUP 5.11 Upper HB2 ARG+ 74 - QD ARG+ 74 3.04 7 0.08 0.34 + +* + + ++ # peak 1270 # SUP 4.17 Upper HA ARG+ 66 - HD3 ARG+ 66 5.04 7 0.06 0.19 + + * + + + + # peak 1289 # SUP 5.10 HA LEU 62 - HD3 ARG+ 66 # SUP 3.06 Upper HA GLU- 60 - HG3 GLU- 60 3.23 17 0.12 0.18 ++++ +++ *+++++ ++++ # peak 1324 # SUP 4.11 HA GLU- 67 - HG2 GLU- 67 # SUP 4.92 Upper HA GLN 71 - HG2 GLN 71 3.48 8 0.08 0.25 + ++++* + + # peak 1355 # SUP 5.20 Upper HA GLU- 85 - HG3 GLU- 85 3.55 20 0.18 0.25 +++++++++++++++++++* # peak 1389 # SUP 2.93 Upper HA GLU- 85 - HG2 GLU- 85 3.45 20 0.22 0.27 +++++++++++++*++++++ # peak 1390 # SUP 0.02 HG2 GLU- 81 - HA GLU- 85 # SUP 0.02 Upper QB ALA 117 - HB3 ASP- 120 4.20 9 0.09 0.28 * ++ +++ + + + # peak 1487 # SUP 2.96 Upper QB ALA 117 - HB2 ASP- 120 4.28 16 0.16 0.43 + + +++++++*++++++ # peak 1490 # SUP 4.00 Upper HA2 GLY 39 - QB ALA 42 4.26 8 0.07 0.18 + + ++ + ++* # peak 1504 # SUP 2.58 Upper HA1 GLY 39 - HD3 PRO 40 3.47 6 0.07 0.19 ++ * +++ # peak 1506 # SUP 6.46 Upper HB3 PRO 38 - HA1 GLY 39 4.34 8 0.08 0.24 +++ + + + + * # peak 1509 # SUP 3.21 HA1 GLY 39 - HG3 PRO 40 # SUP 5.80 HA1 GLY 39 - HB2 GLU- 41 # SUP 2.26 Upper HA ASP- 37 - QG PRO 38 3.68 20 0.26 0.30 +*++++++++++++++++++ # peak 1522 # SUP 4.38 Upper QB ALA 43 - HG LEU 68 3.74 12 0.13 0.42 + +++ ++ *+++ ++ # peak 1528 # SUP 0.75 QG PRO 38 - QB ALA 43 # SUP 0.24 QG ARG+ 66 - HG LEU 68 # SUP 1.99 Upper HD2 PRO 40 - HB3 TRP 72 4.11 12 0.20 0.42 +++ + ++* + + +++ # peak 1552 # SUP 1.83 Upper HN GLY 39 - HD2 PRO 40 4.56 19 0.21 0.38 +++++++++++++*+++++ # peak 1561 # SUP 4.35 Upper HG2 GLU- 41 - HA ALA 42 4.70 6 0.09 0.25 ++ + + *+ # peak 1585 # SUP 2.19 HB2 PRO 38 - HA ALA 42 # SUP 0.75 Upper QB ALA 61 - QD1 LEU 62 4.35 12 0.19 0.41 + +++* + + + ++++ # peak 1596 # SUP 5.76 Upper QB ALA 61 - HG LEU 65 4.10 7 0.16 0.52 + ++*+ ++ # peak 1599 # SUP 4.69 Upper HB2 GLU- 60 - QB ALA 61 3.48 12 0.13 0.37 + + + ++ +++++*+ # peak 1607 # SUP 4.78 QG GLU- 53 - QB ALA 61 # SUP 1.74 QB ALA 61 - HB3 GLN 64 # SUP 1.95 Upper QG GLU- 99 - QG2 ILE 100 3.92 20 0.28 0.49 ++++++++++++*+++++++ # peak 1613 # SUP 6.29 Upper QD1 LEU 73 - QE MET 83 3.03 12 0.23 0.49 +++ + + + + ++ * ++ # peak 1635 # SUP 10.00 HB3 LEU 73 - QE MET 83 # SUP 10.00 Upper HA MET 83 - QE MET 83 3.46 20 0.33 0.53 ++++++*+++++++++++++ # peak 1640 # SUP 6.13 Upper HD2 ARG+ 78 - QE MET 83 3.80 14 0.16 0.37 ++++++ ++ + *++ ++ # peak 1642 # SUP 4.44 Upper HB3 ARG+ 78 - QE MET 83 2.77 11 0.16 0.51 ++++ * ++ +++ + # peak 1645 # SUP 5.97 HB3 LEU 73 - QE MET 83 # SUP 10.00 Upper HN GLU- 81 - QE MET 83 4.57 16 0.27 0.98 ++++++ ++++++ + *++ # peak 1649 # SUP 6.29 Upper HN GLU- 60 - QB ALA 61 3.93 20 0.29 0.47 ++++++++++++++++*+++ # peak 1671 # SUP 6.62 Upper QD2 LEU 62 - QB ALA 115 4.29 15 0.15 0.35 ++++ +++++* + ++ ++ # peak 1678 # SUP 1.91 Upper HN ALA 116 - QB ALA 117 3.71 20 0.20 0.30 ++++++++++++*+++++++ # peak 1693 # SUP 2.53 Upper QB ALA 63 - HN LEU 65 3.89 20 0.34 0.53 +++++++*++++++++++++ # peak 1698 # SUP 6.85 QB ALA 63 - HN ARG+ 66 # SUP 3.03 Upper HB2 PHE 50 - QB ALA 95 4.58 10 0.14 0.45 + + ++ + ++ + +* # peak 1714 # SUP 5.47 Upper HA1 GLY 94 - QB ALA 95 4.24 20 0.32 0.37 ++++*+++++++++++++++ # peak 1715 # SUP 4.59 QB ALA 95 - HD2 PRO 97 # SUP 3.09 Upper HN GLY 94 - QB ALA 95 3.96 20 0.22 0.33 +++++++++*++++++++++ # peak 1725 # SUP 5.79 Upper QB GLU- 76 - QG2 VAL 77 3.51 20 0.22 0.31 +++++++++*++++++++++ # peak 1731 # SUP 5.93 QG PRO 75 - QG2 VAL 77 # SUP 5.22 Upper HD2 PRO 75 - QG2 VAL 77 4.80 20 0.26 0.36 +++++++++++++++*++++ # peak 1735 # SUP 5.99 QG2 VAL 77 - HB3 SER 79 # SUP 3.02 Upper HA GLU- 76 - QG2 VAL 77 4.19 20 0.21 0.25 +++++++++++++++++++* # peak 1736 # SUP 7.43 Upper HN ARG+ 74 - QG2 VAL 77 4.60 20 0.50 0.69 +++++++++++++++++++* # peak 1739 # SUP 2.30 Upper HA VAL 119 - QG2 VAL 119 3.11 13 0.08 0.11 ++ + +++++ + ++ + * # peak 1757 # SUP 5.31 Upper HD2 PRO 58 - QG2 VAL 119 3.96 14 0.13 0.27 ++ +*+++ + ++++ + + # peak 1760 # SUP 3.64 HA LEU 96 - QG2 VAL 119 # SUP 1.50 Upper QG2 THR 56 - HE22 GLN 64 4.26 15 0.32 0.59 +++++ + ++ *+++ +++ # peak 1770 # SUP 1.26 Upper HA LEU 73 - QD2 LEU 73 3.26 18 0.36 0.58 +++++++++*++++ ++++ # peak 1783 # SUP 8.92 Upper QD2 LEU 73 - HA LEU 86 5.08 7 0.08 0.48 ++ +++ *+ # peak 1785 # SUP 5.23 Upper HN LEU 73 - QD2 LEU 73 3.82 19 0.27 0.33 ++++++++++++++ ++++* # peak 1789 # SUP 10.00 Upper QD2 LEU 73 - HN ARG+ 74 4.99 15 0.11 0.20 ++++++++ + +* +++ + # peak 1790 # SUP 7.21 Upper QB ALA 43 - HG3 ARG+ 44 5.08 8 0.12 0.47 ++ ++ * ++ + # peak 1824 # SUP 6.40 HG3 ARG+ 44 - HG LEU 45 # SUP 5.89 Upper HA ALA 43 - HB3 LEU 45 4.10 9 0.10 0.25 + + ++ *++ ++ # peak 1868 # SUP 3.85 Upper HA GLN 59 - HB3 LEU 62 3.91 20 0.40 0.50 +*++++++++++++++++++ # peak 1873 # SUP 4.58 HB3 LEU 62 - HA PRO 112 # SUP 1.92 Upper HA VAL 119 - HB3 LEU 122 4.50 7 0.09 0.31 +++ +* ++ # peak 1879 # SUP 5.32 Upper HA VAL 119 - HB2 LEU 122 4.32 6 0.06 0.16 + + ++* + # peak 1882 # SUP 4.16 Upper HA LEU 86 - HB3 LEU 89 4.38 18 0.21 0.33 +++ ++++ +++*+++++++ # peak 1886 # SUP 2.70 Upper HB3 LEU 73 - HG3 MET 83 4.91 20 0.39 0.59 +++++++++++++*++++++ # peak 1898 # SUP 8.07 QB GLN 71 - HB3 LEU 73 # SUP 7.01 HB2 LEU 68 - HB3 LEU 73 # SUP 1.19 Upper HG LEU 73 - QE MET 83 3.97 19 0.34 0.46 ++++++++* ++++++++++ # peak 1912 # SUP 2.98 HG LEU 73 - HB2 LEU 86 # SUP 1.50 HG LEU 73 - QB LEU 84 # SUP 2.54 Upper HN ALA 42 - QD1 LEU 45 4.50 6 0.05 0.27 * + + + + + # peak 1951 # SUP 1.48 HN ALA 43 - QD1 LEU 45 # SUP 3.00 HN GLU- 85 - QD1 LEU 89 # SUP 1.14 Upper QD2 LEU 45 - HN ARG+ 46 4.44 6 0.06 0.19 + + + + + * # peak 1955 # SUP 8.01 Upper HB3 PHE 50 - QB ALA 95 4.66 7 0.07 0.26 * + + + ++ + # peak 2008 # SUP 5.47 Upper HA GLU- 99 - QD1 ILE 100 4.42 7 0.05 0.15 ++ ++ * + + # peak 2034 # SUP 5.41 HA GLU- 99 - QG2 ILE 100 # SUP 5.30 Upper HA PHE 50 - HB3 HIS 51 4.52 6 0.13 0.58 * + + + + + # peak 2038 # SUP 4.79 Upper HB3 HIS 51 - HN TYR 52 4.22 11 0.10 0.26 + ++ ++ + * +++ + # peak 2054 # SUP 5.65 Upper HB2 HIS 51 - HN TYR 52 4.18 6 0.07 0.25 + + + + * + # peak 2058 # SUP 5.64 Upper HA TYR 52 - QE TYR 52 4.63 20 0.21 0.25 ++++*+++++++++++++++ # peak 2068 # SUP 4.75 Upper QG GLU- 53 - QB ALA 55 3.52 20 0.47 0.60 ++++++++++++++*+++++ # peak 2077 # SUP 5.41 Upper QG GLU- 53 - HA GLU- 54 5.04 20 0.36 0.44 ++++++++++++++*+++++ # peak 2085 # SUP 6.61 QG GLU- 53 - HD3 PRO 58 # SUP 2.52 QG GLU- 53 - HD2 PRO 97 # SUP 1.97 Upper HB2 HIS 51 - QG GLU- 53 4.89 20 0.37 0.51 +++++++++++*++++++++ # peak 2086 # SUP 3.06 Upper HB THR 56 - HB3 GLU- 60 3.94 19 0.36 0.47 +++++++ *+++++++++++ # peak 2102 # SUP 5.32 HB2 GLU- 53 - HB THR 56 # SUP 5.68 Upper HB THR 56 - HG2 GLU- 60 4.10 20 0.39 0.55 ++++++++++++*+++++++ # peak 2104 # SUP 3.19 Upper HA GLU- 54 - QB ALA 55 4.50 20 0.43 0.43 +*++++++++++++++++++ # peak 2113 # SUP 6.29 Upper HA GLU- 54 - HA ALA 55 4.61 20 0.12 0.15 +++++++*++++++++++++ # peak 2117 # SUP 5.26 Upper QD TYR 52 - HD3 PRO 58 4.61 20 0.28 0.39 ++++*+++++++++++++++ # peak 2161 # SUP 2.62 Upper HB2 PRO 58 - HN VAL 119 5.14 9 0.11 0.28 + + + + + ++ *+ # peak 2171 # SUP 1.90 Upper QD TYR 52 - QG GLU- 54 4.26 13 0.12 0.29 ++ + ++++ ++++ *+ # peak 2191 # SUP 2.85 Upper QB GLN 59 - HN ALA 61 4.88 11 0.14 0.31 ++ + +* ++++ ++ # peak 2213 # SUP 4.93 Upper HA GLN 59 - HN ALA 63 4.37 6 0.07 0.20 + + *+ + + # peak 2216 # SUP 8.10 HA GLN 59 - HN ALA 117 # SUP 1.52 Upper HN GLN 59 - HG3 GLN 59 3.62 11 0.28 0.63 + + + + *+ ++++ + # peak 2219 # SUP 7.51 HG3 GLN 59 - HN ALA 116 # SUP 1.89 Upper HN GLN 59 - HG2 GLN 59 3.70 12 0.22 0.50 + + +++* + + + +++ # peak 2223 # SUP 7.48 HG2 GLN 59 - HN ALA 116 # SUP 1.78 Upper QG GLU- 99 - HG12 ILE 100 3.58 20 0.44 0.63 ++++++++*+++++++++++ # peak 2230 # SUP 6.70 Upper HN GLU- 60 - HG2 GLU- 60 3.87 20 0.48 0.59 +++++++++++++++*++++ # peak 2245 # SUP 5.37 Upper HB3 GLU- 60 - HN ALA 61 3.48 18 0.36 0.54 +++++++ ++++++* ++++ # peak 2252 # SUP 5.56 Upper HN GLU- 60 - HA ALA 61 4.41 20 0.37 0.42 +++++++++++++++*++++ # peak 2256 # SUP 4.82 HN GLN 105 - HA GLN 107 # SUP 1.73 HN GLN 105 - HA ARG+ 108 # SUP 1.62 Upper HG LEU 62 - HN ALA 63 4.77 8 0.15 0.41 ++* + ++ + + # peak 2299 # SUP 6.85 HG LEU 62 - HN ALA 117 # SUP 1.14 Upper QD1 LEU 62 - HN LEU 65 5.25 8 0.07 0.14 ++ + *++ + + # peak 2306 # SUP 3.62 QD1 LEU 62 - HN ARG+ 66 # SUP 3.30 Upper QD2 LEU 62 - HN ALA 63 4.25 10 0.13 0.29 + ++++ + + ++* # peak 2311 # SUP 6.85 QD2 LEU 62 - HN ALA 117 # SUP 3.85 QD2 LEU 62 - HN GLU- 90 # SUP 2.06 Upper QD2 LEU 62 - HN GLN 91 5.01 8 0.08 0.24 + + + +* ++ + # peak 2312 # SUP 2.97 QD2 LEU 62 - HN ALA 115 # SUP 4.14 Upper HA ALA 61 - HB3 GLN 64 3.72 6 0.09 0.28 + + + +*+ # peak 2332 # SUP 4.23 HB THR 56 - HB2 GLU- 60 # SUP 5.12 HB2 GLU- 60 - HA ALA 61 # SUP 4.48 Upper QD2 LEU 62 - QD2 LEU 65 3.70 12 0.16 0.35 +++ *++ ++ + +++ # peak 2374 # SUP 9.55 Upper HN GLN 64 - HB2 LEU 65 5.19 10 0.09 0.23 ++ + *+ + + +++ # peak 2389 # SUP 7.97 HN LEU 62 - HB2 LEU 65 # SUP 5.30 HB2 LEU 65 - HN LEU 93 # SUP 1.59 Upper HN GLN 64 - HG LEU 65 5.26 7 0.16 0.52 + +++* ++ # peak 2392 # SUP 8.09 HN LEU 62 - HG LEU 65 # SUP 6.42 Upper QD PHE 47 - QD1 LEU 65 4.07 17 0.23 0.41 +++++++ + +*++++ +++ # peak 2398 # SUP 6.21 Upper QD2 LEU 65 - QD PHE 92 4.03 11 0.11 0.27 +++ + + *+ + +++ # peak 2402 # SUP 4.59 Upper QG ARG+ 66 - QG1 VAL 88 4.48 9 0.12 0.39 +++ +++*++ # peak 2412 # SUP 4.95 Upper HE22 GLN 64 - HD3 ARG+ 66 5.34 20 0.48 0.60 ++++++++++++*+++++++ # peak 2433 # SUP 0.42 Upper HG2 GLU- 67 - HG2 GLN 71 4.13 19 0.27 0.46 ++++*+++++++++++ +++ # peak 2455 # SUP 4.27 HG2 GLN 64 - HG2 GLU- 67 # SUP 3.36 Upper QG ARG+ 66 - HG2 GLU- 67 4.50 8 0.08 0.24 ++ + *+++ + # peak 2456 # SUP 5.96 QB ALA 63 - HG2 GLU- 67 # SUP 1.49 Upper QG ARG+ 66 - HG3 GLU- 67 4.86 20 0.44 0.61 +++++*++++++++++++++ # peak 2459 # SUP 5.61 Upper HN GLU- 67 - HG3 GLU- 67 3.99 17 0.15 0.28 +++*++++++++++ +++ # peak 2468 # SUP 8.48 Upper HG2 GLU- 67 - HE22 GLN 71 4.34 18 0.21 0.31 ++ ++++++++++*+ ++++ # peak 2471 # SUP 4.55 Upper HN LEU 65 - HG2 GLU- 67 5.10 14 0.17 0.36 ++ ++ ++ +++ *++ ++ # peak 2478 # SUP 1.49 Upper HA GLU- 67 - HN GLN 71 4.23 7 0.09 0.28 +++ + ++ * # peak 2481 # SUP 3.96 Upper QB ARG+ 46 - QD2 LEU 68 2.85 12 0.19 0.41 + ++*+ ++ ++ +++ # peak 2505 # SUP 3.54 Upper QD1 LEU 68 - HN CYS 69 3.94 13 0.22 0.61 + +++++*++ + +++ # peak 2515 # SUP 6.22 Upper HN GLU- 67 - HG LEU 68 5.17 11 0.14 0.34 + ++++ ++ + *++ # peak 2527 # SUP 5.68 QE PHE 47 - HG LEU 68 # SUP 2.86 Upper HN LEU 68 - HG LEU 68 3.92 11 0.15 0.54 + ++++ *+ + +++ # peak 2528 # SUP 7.79 Upper QE PHE 47 - QD2 LEU 68 4.34 20 0.47 0.73 +++++++++++++*++++++ # peak 2531 # SUP 7.87 HN GLU- 67 - QD2 LEU 68 # SUP 7.36 QD2 LEU 68 - HZ2 TRP 72 # SUP 2.40 QD2 LEU 68 - HN TRP 72 # SUP 2.26 Upper HN ARG+ 46 - QD2 LEU 68 4.59 9 0.10 0.25 + ++*+ + + ++ # peak 2532 # SUP 4.24 Upper HN LEU 68 - QD2 LEU 68 3.75 7 0.09 0.43 + + * +++ + # peak 2534 # SUP 9.76 Upper HA CYS 69 - HB2 TRP 72 4.31 19 0.41 0.63 *++ ++++++++++++++++ # peak 2536 # SUP 3.82 HB2 PHE 47 - HA CYS 69 # SUP 1.04 Upper QD PHE 47 - HB3 CYS 69 4.93 14 0.38 0.77 *+++ ++ + ++++++ + # peak 2542 # SUP 4.48 Upper QD PHE 47 - HB2 CYS 69 4.82 11 0.23 0.77 + ++++++ + + +* # peak 2547 # SUP 4.39 Upper HA CYS 69 - HB3 TRP 72 4.57 20 0.56 0.80 +++++++++++++++*++++ # peak 2553 # SUP 3.90 Upper QB ARG+ 70 - HG2 ARG+ 70 2.40 20 0.14 0.16 +++++++++++++*++++++ # peak 2581 # SUP 6.00 Upper QB ARG+ 70 - HB3 LEU 73 4.05 19 0.25 0.44 ++++++++ *++++++++++ # peak 2582 # SUP 6.14 HB2 GLU- 53 - QG2 THR 56 # SUP 7.02 Upper HD3 ARG+ 70 - HD2 PRO 75 4.78 20 0.29 0.40 +++++++++++++*++++++ # peak 2590 # SUP 2.59 HD3 ARG+ 70 - HA GLN 71 # SUP 4.17 Upper HN ARG+ 66 - HD3 ARG+ 70 5.26 18 0.23 0.48 ++++ +++++ +++++*+++ # peak 2598 # SUP 2.28 Upper HG3 GLN 71 - HN TRP 72 4.34 18 0.25 0.47 +++*++++++ ++ ++++++ # peak 2626 # SUP 6.17 Upper QB ALA 43 - HB3 TRP 72 4.04 19 0.27 0.30 +++*+++++++++++++++ # peak 2633 # SUP 2.70 HB3 TRP 72 - HB3 LEU 73 # SUP 10.00 HB3 TRP 72 - QG ARG+ 74 # SUP 1.56 Upper HB3 TRP 72 - HB3 LEU 73 5.12 19 0.31 1.03 +++++++++*+++++ ++++ # peak 2634 # SUP 10.00 HB3 TRP 72 - HG LEU 73 # SUP 7.54 Upper HA CYS 69 - HB2 TRP 72 4.84 20 0.70 0.89 ++++++++++++++*+++++ # peak 2638 # SUP 3.82 Upper HB2 TRP 72 - HN ARG+ 74 5.08 8 0.10 0.22 +++ + *+ + + # peak 2647 # SUP 5.45 Upper HA ARG+ 74 - QD ARG+ 74 4.05 11 0.07 0.13 ++*++ +++ + ++ # peak 2653 # SUP 4.51 Upper HA ARG+ 70 - QG ARG+ 74 4.27 7 0.07 0.21 *+ + + ++ + # peak 2655 # SUP 2.66 Upper HN TRP 72 - HA ARG+ 74 4.63 20 0.41 0.64 +++*++++++++++++++++ # peak 2671 # SUP 2.11 Upper HB3 ARG+ 74 - HD3 PRO 75 3.62 20 0.55 0.60 ++++++++++++++*+++++ # peak 2677 # SUP 7.57 HD3 PRO 75 - HG LEU 84 # SUP 0.95 Upper HD2 PRO 75 - QD1 LEU 84 4.04 19 0.32 0.51 +++++*+++ ++++++++++ # peak 2683 # SUP 3.68 HB3 LEU 73 - HD2 PRO 75 # SUP 2.76 Upper HN LEU 73 - HD3 PRO 75 4.91 20 0.37 0.65 +++++++++++++++*++++ # peak 2703 # SUP 3.36 Upper HN ARG+ 74 - HD2 PRO 75 3.99 20 0.20 0.37 +++++++++++++++*++++ # peak 2706 # SUP 4.64 Upper QB GLU- 99 - QD1 ILE 100 3.15 8 0.10 0.29 ++ ++ + * + + # peak 2725 # SUP 5.76 QD1 ILE 100 - HB2 GLN 101 # SUP 6.20 Upper QD1 ILE 100 - HA VAL 119 4.32 7 0.08 0.47 + + + + +* + # peak 2730 # SUP 0.58 Upper HD2 PRO 97 - QD1 ILE 100 3.54 18 0.24 0.38 ++++++++ +++*+++++ + # peak 2731 # SUP 0.02 HD3 PRO 98 - QD1 ILE 100 # SUP 0.02 HD3 PRO 58 - QD1 ILE 100 # SUP 0.02 HA GLU- 54 - QD1 ILE 100 # SUP 0.02 Upper HA GLU- 76 - HG2 GLU- 76 3.40 20 0.18 0.20 ++++++++*+++++++++++ # peak 2744 # SUP 5.13 Upper QD PHE 47 - QG1 VAL 88 4.62 20 0.43 0.63 ++++++++++++*+++++++ # peak 2761 # SUP 2.95 Upper QG1 VAL 77 - HN ARG+ 78 3.84 20 0.39 0.42 ++++++++++++++++*+++ # peak 2764 # SUP 10.00 HN LEU 84 - QG1 VAL 88 # SUP 2.53 Upper QG2 VAL 77 - HN SER 79 5.30 17 0.16 0.26 ++*++ +++++++++ +++ # peak 2766 # SUP 5.90 Upper HD3 ARG+ 78 - QD1 LEU 86 4.29 20 0.28 0.38 +++++++++++++++*++++ # peak 2801 # SUP 0.75 Upper HB2 ARG+ 78 - HG2 ARG+ 78 2.75 20 0.30 0.31 ++++++++++++*+++++++ # peak 2816 # SUP 8.15 Upper HB2 LYS+ 80 - HE3 LYS+ 80 4.15 7 0.11 0.42 + + + +* ++ # peak 2864 # SUP 7.86 Upper HB2 LYS+ 80 - HE2 LYS+ 80 4.10 6 0.09 0.38 + + + *+ + # peak 2868 # SUP 8.44 Upper QB PRO 75 - QD LYS+ 80 3.82 16 0.22 0.38 ++++++ ++ *+ ++++ ++ # peak 2879 # SUP 1.50 Upper HA GLU- 81 - HG2 GLU- 81 3.53 16 0.15 0.23 ++++*++++ ++++ +++ # peak 2906 # SUP 4.94 Upper QD1 LEU 73 - QB LEU 84 4.26 18 0.52 0.80 +++++++++*++++ ++++ # peak 2939 # SUP 7.67 HB3 LEU 73 - QB LEU 84 # SUP 7.37 Upper QD1 LEU 73 - HG LEU 84 3.78 14 0.47 0.99 +++ *++++++ ++++ # peak 2993 # SUP 5.99 HB3 LEU 73 - HG LEU 84 # SUP 3.37 Upper HB2 MET 83 - QB LEU 84 3.98 16 0.23 0.51 +++++++*+ ++++ +++ # peak 3000 # SUP 7.47 HG3 GLU- 81 - QB LEU 84 # SUP 1.08 Upper QB LEU 84 - HN LEU 86 3.76 20 0.44 0.48 +++++++++++++++++++* # peak 3009 # SUP 0.02 HZ PHE 47 - QB LEU 84 # SUP 0.02 Upper HN LEU 84 - HG LEU 84 3.46 19 0.27 0.46 +++++++ *+++++++++++ # peak 3022 # SUP 5.77 Upper QD1 LEU 84 - HN LEU 86 4.44 19 0.35 0.63 ++++++++++*+ +++++++ # peak 3023 # SUP 3.35 Upper HG2 GLU- 81 - QD1 LEU 84 4.19 20 0.50 0.62 ++++++++++++++*+++++ # peak 3029 # SUP 0.02 HG2 GLU- 81 - QD2 LEU 89 # SUP 0.02 HG2 GLU- 85 - QD1 LEU 87 # SUP 0.02 HG2 GLU- 81 - QD1 LEU 87 # SUP 0.02 QD1 LEU 84 - HG2 GLU- 85 # SUP 0.02 HG2 GLU- 85 - QD2 LEU 89 # SUP 0.02 QD1 LEU 65 - HG2 GLU- 81 # SUP 0.02 Upper HG3 GLU- 85 - QD1 LEU 86 3.93 17 0.26 0.56 +++++*+++++++ ++ ++ # peak 3057 # SUP 3.97 Upper HD2 ARG+ 78 - QD1 LEU 86 3.88 20 0.37 0.73 +++*++++++++++++++++ # peak 3060 # SUP 0.75 Upper QD2 LEU 73 - HG LEU 86 4.29 8 0.20 0.66 ++ *++++ + # peak 3066 # SUP 5.04 Upper QD2 LEU 73 - QD1 LEU 86 2.90 6 0.05 0.26 ++ ++* + # peak 3068 # SUP 5.24 Upper HH2 TRP 72 - HB3 LEU 86 4.66 11 0.12 0.34 +++ * + ++ ++++ # peak 3072 # SUP 4.42 HZ2 TRP 72 - HB3 LEU 86 # SUP 3.83 Upper HN LEU 86 - HG LEU 86 3.42 8 0.18 0.71 ++ ++++* + # peak 3075 # SUP 7.73 Upper HG LEU 86 - HN LEU 87 4.34 8 0.26 0.70 ++ ++*++ + # peak 3076 # SUP 8.49 Upper HN ARG+ 103 - QD2 LEU 122 3.95 9 0.14 0.75 + + + ++ ++*+ # peak 3078 # SUP 4.90 HH2 TRP 72 - QD2 LEU 86 # SUP 2.50 HZ2 TRP 72 - QD2 LEU 86 # SUP 2.60 HN ILE 100 - QD2 LEU 122 # SUP 0.35 Upper HA LEU 86 - HN GLU- 90 4.25 15 0.17 0.42 +++++ + + + ++*+++ + # peak 3087 # SUP 3.41 Upper HA LEU 86 - HN LEU 89 4.28 11 0.12 0.24 +++ ++* + + + + + # peak 3088 # SUP 4.12 Upper HZ3 TRP 72 - QD2 LEU 87 3.64 20 0.30 0.47 +++++++++*++++++++++ # peak 3089 # SUP 4.63 HE3 TRP 72 - QD2 LEU 87 # SUP 4.74 Upper HZ PHE 47 - HG LEU 87 4.22 9 0.09 0.32 *+ ++++ ++ + # peak 3099 # SUP 3.75 HN LEU 86 - HG LEU 87 # SUP 7.71 HD1 TRP 72 - HG LEU 87 # SUP 1.75 Upper HG LEU 87 - HN VAL 88 4.87 10 0.09 0.16 + + ++++*+ + + # peak 3102 # SUP 8.50 Upper QD1 LEU 73 - QD2 LEU 87 3.04 20 0.42 0.61 ++++++++++++++*+++++ # peak 3110 # SUP 10.00 Upper QB LEU 84 - HA VAL 88 4.30 20 0.42 0.53 +++++++*++++++++++++ # peak 3138 # SUP 2.36 HA VAL 88 - HG LEU 89 # SUP 4.89 HB2 LEU 62 - HA VAL 88 # SUP 0.84 Upper QG ARG+ 66 - QG2 VAL 88 3.43 20 0.51 0.70 +*++++++++++++++++++ # peak 3144 # SUP 0.02 HB3 LEU 73 - QG2 VAL 88 # SUP 0.02 Upper QB ARG+ 66 - QG1 VAL 88 3.11 13 0.19 0.41 ++ +++*++ + ++ ++ # peak 3147 # SUP 6.13 Upper QD2 LEU 62 - QG2 VAL 88 3.67 18 0.23 0.40 ++++++++++++++ +++* # peak 3148 # SUP 3.13 QD1 LEU 73 - QG2 VAL 88 # SUP 2.53 Upper QG2 VAL 88 - HG2 PRO 112 3.45 20 0.35 0.49 +*++++++++++++++++++ # peak 3149 # SUP 4.12 Upper HD2 ARG+ 66 - QG2 VAL 88 3.92 18 0.28 0.57 ++++*++ ++++ +++++++ # peak 3150 # SUP 4.48 HA CYS 69 - QG2 VAL 88 # SUP 0.99 QG2 VAL 88 - HB2 PHE 92 # SUP 1.35 Upper HA GLU- 85 - QG2 VAL 88 3.56 17 0.17 0.27 +++++ + ++++++*+ +++ # peak 3151 # SUP 3.07 Upper HN LEU 89 - QD1 LEU 89 4.06 7 0.09 0.24 + * + +++ + # peak 3196 # SUP 7.29 Upper HA GLN 91 - HA2 GLY 94 3.90 6 0.06 0.19 + + + + * + # peak 3220 # SUP 4.34 HA GLN 91 - HA LEU 93 # SUP 3.36 Upper QD PHE 50 - HA PHE 92 4.25 18 0.19 0.29 ++ ++++++++++ ++++*+ # peak 3240 # SUP 0.83 Upper QD1 LEU 93 - HG2 GLN 101 3.70 15 0.16 0.37 + + *++++ ++ ++++++ # peak 3273 # SUP 1.49 QD1 LEU 93 - QG GLN 105 # SUP 2.99 Upper QD1 LEU 93 - HA GLN 105 3.69 15 0.14 0.32 +++ +++ ++++++++ * # peak 3279 # SUP 2.92 QD1 LEU 93 - HA PRO 112 # SUP 1.02 HA GLN 91 - QD1 LEU 93 # SUP 3.10 HA PHE 92 - QD1 LEU 93 # SUP 5.46 Upper HN LEU 93 - HG LEU 93 3.62 13 0.35 0.59 + ++++ +++*+ ++ + # peak 3285 # SUP 9.29 Upper QD2 LEU 93 - HN GLN 105 4.68 18 0.28 0.49 ++*++++ +++++++++ ++ # peak 3295 # SUP 2.61 Upper QD1 LEU 93 - HN GLY 94 4.49 18 0.17 0.29 +++++ +*+ ++++++++++ # peak 3298 # SUP 7.33 Upper HA2 GLY 94 - HE22 GLN 101 4.38 16 0.18 0.41 +++ +++ +++* ++++++ # peak 3302 # SUP 3.39 Upper HN LEU 93 - HA2 GLY 94 4.81 17 0.17 0.23 ++ ++++*++++ +++++ + # peak 3305 # SUP 6.38 Upper HN LEU 93 - HA1 GLY 94 4.77 20 0.55 0.59 ++++++++++++++++*+++ # peak 3309 # SUP 6.00 Upper HA1 GLY 94 - HB2 LEU 96 4.57 8 0.08 0.24 + + + ++ + *+ # peak 3340 # SUP 0.92 HA2 GLY 94 - HB2 LEU 96 # SUP 1.38 HB2 LEU 96 - HA VAL 104 # SUP 0.75 Upper QD2 LEU 96 - HN VAL 119 5.11 19 0.30 0.62 ++++++++++++++++ +*+ # peak 3351 # SUP 3.87 Upper QD1 LEU 96 - HN GLN 105 4.87 10 0.10 0.21 ++ + *+ + ++ + + # peak 3359 # SUP 3.00 Upper HD2 PRO 97 - HG12 ILE 100 4.23 20 0.35 0.51 +++++++*++++++++++++ # peak 3375 # SUP 7.05 Upper HA PRO 98 - HN GLN 101 3.92 15 0.21 0.31 ++++++++ * ++++++ # peak 3438 # SUP 5.79 Upper HN ARG+ 103 - HB VAL 104 4.75 9 0.09 0.20 ++*++ ++ ++ # peak 3442 # SUP 6.07 HB3 PRO 98 - HN ILE 100 # SUP 4.63 Upper HA ILE 100 - HB2 ARG+ 103 3.87 8 0.09 0.32 + ++++* + + # peak 3455 # SUP 3.82 HA ILE 100 - HB VAL 104 # SUP 2.84 HA ILE 100 - HB3 GLN 101 # SUP 7.32 HA ILE 100 - QB ARG+ 123 # SUP 1.33 Upper QD TYR 52 - QD1 ILE 100 4.15 20 0.31 0.59 +++++++++++++*++++++ # peak 3486 # SUP 1.24 Upper HN ILE 100 - HG13 ILE 100 3.77 15 0.14 0.23 +++ +++ ++ ++*+ ++ + # peak 3490 # SUP 8.88 Upper HG13 ILE 100 - HN GLN 101 4.69 20 0.26 0.31 ++*+++++++++++++++++ # peak 3491 # SUP 8.89 Upper HN ILE 100 - HG12 ILE 100 3.65 20 0.56 0.68 ++++++++++++++++*+++ # peak 3492 # SUP 9.49 Upper HB3 GLN 101 - HG2 GLN 101 2.88 15 0.13 0.18 ++++++++ + ++*+++ # peak 3511 # SUP 7.94 Upper QD1 LEU 96 - HB3 GLN 101 4.56 10 0.08 0.14 + ++*++ +++ + # peak 3513 # SUP 10.00 Upper HN LEU 96 - HA GLN 101 5.25 6 0.11 0.41 ++ ++ +* # peak 3521 # SUP 8.79 Upper HN ILE 100 - HB2 GLN 101 3.96 17 0.29 0.40 +*++++++ ++ ++++++ + # peak 3532 # SUP 7.38 HB2 GLN 101 - HN ARG+ 103 # SUP 4.91 Upper QB ALA 102 - HA ARG+ 103 3.77 14 0.09 0.14 ++++++++ * +++ ++ # peak 3558 # SUP 5.42 Upper QD ARG+ 103 - HN VAL 104 4.32 15 0.17 0.30 + ++++++++++*+ ++ # peak 3561 # SUP 6.55 Upper HN ARG+ 103 - HA VAL 104 5.01 20 0.15 0.20 ++++++++++*+++++++++ # peak 3572 # SUP 6.62 Upper HB VAL 104 - HN GLN 105 3.83 19 0.16 0.22 +++++++*++++++ +++++ # peak 3577 # SUP 4.94 Upper HN VAL 104 - QB GLN 105 4.12 20 0.30 0.39 ++*+++++++++++++++++ # peak 3604 # SUP 3.97 Upper QG GLN 105 - QA GLY 106 4.83 15 0.14 0.26 + *+++++ ++ ++ +++ + # peak 3606 # SUP 2.92 Upper QA GLY 121 - HB3 LEU 122 5.18 20 0.40 0.47 +*++++++++++++++++++ # peak 3608 # SUP 4.89 Upper QB GLN 107 - HN LEU 118 4.55 20 0.43 0.87 *+++++++++++++++++++ # peak 3622 # SUP 1.50 Upper HA GLN 105 - QG ARG+ 108 4.13 7 0.05 0.19 *+ + ++ + + # peak 3632 # SUP 4.00 Upper HB2 ARG+ 108 - HD2 ARG+ 108 3.53 7 0.08 0.26 ++ + +* ++ # peak 3644 # SUP 4.54 Upper QQG VAL 104 - HB3 ARG+ 108 3.70 20 0.50 0.75 +++++++++++++*++++++ # peak 3645 # SUP 3.96 Upper HG2 ARG+ 70 - HB3 LEU 73 3.56 20 0.39 0.56 +++++++++++++++*++++ # peak 3646 # SUP 6.29 QQG VAL 104 - HB2 ARG+ 108 # SUP 4.31 HB2 ARG+ 108 - QD2 LEU 118 # SUP 3.20 Upper HG2 ARG+ 70 - HN ARG+ 74 4.47 8 0.07 0.17 + ++ + + *+ + # peak 3659 # SUP 5.02 Upper HB3 PRO 109 - QD2 LEU 118 3.54 18 0.20 0.42 + +++++++++++++ *+++ # peak 3685 # SUP 4.65 Upper HB3 PRO 109 - QB ALA 115 3.90 20 0.20 0.42 ++++++++*+++++++++++ # peak 3686 # SUP 6.28 Upper HA PRO 109 - HN GLY 110 3.21 17 0.14 0.21 +++++ ++ ++ +++*++++ # peak 3693 # SUP 7.32 Upper HA PRO 109 - HA2 GLY 110 4.06 20 0.36 0.38 +++++++++++++++*++++ # peak 3711 # SUP 6.10 Upper HB3 PRO 109 - HB3 SER 111 4.68 7 0.08 0.39 + + * + + + + # peak 3739 # SUP 3.53 HB3 SER 111 - HB3 PRO 112 # SUP 5.84 HB3 SER 111 - HB3 GLU- 113 # SUP 1.71 Upper QD1 LEU 62 - HG2 PRO 112 4.95 8 0.08 0.48 +++ + ++ + * # peak 3750 # SUP 6.64 Upper QD2 LEU 89 - HG3 PRO 112 3.25 15 0.32 0.51 +++++ + ++++ +++ +* # peak 3776 # SUP 4.69 QD1 LEU 65 - HG3 PRO 112 # SUP 1.53 Upper HB3 LEU 65 - HG3 PRO 112 4.02 12 0.38 0.81 + ++++ + + + +*++ # peak 3779 # SUP 0.02 HG LEU 62 - HG3 PRO 112 # SUP 0.02 Upper HB2 PRO 112 - HN GLU- 114 5.15 16 0.17 0.30 +++++ +++++++ +*++ # peak 3807 # SUP 4.54 Upper HG3 GLU- 113 - HN GLU- 114 4.28 20 0.20 0.59 ++++++++++++++++*+++ # peak 3819 # SUP 6.66 Upper HG LEU 62 - HG2 GLU- 113 4.92 11 0.09 0.25 + +*++ + + + +++ # peak 3840 # SUP 5.56 Upper HB3 GLU- 113 - HG3 GLU- 113 2.91 19 0.12 0.14 ++*+++++++++++++ +++ # peak 3850 # SUP 5.00 Upper HA PRO 109 - QB GLU- 114 4.13 20 0.34 0.79 ++++++*+++++++++++++ # peak 3856 # SUP 2.77 Upper HA GLU- 114 - HN ALA 116 3.51 20 0.34 0.44 ++++++++++++++++*+++ # peak 3874 # SUP 5.66 Upper HG2 GLU- 114 - QD2 LEU 118 3.73 17 0.30 0.74 ++++++ +*++++++ +++ # peak 3879 # SUP 0.02 HG2 GLU- 114 - QD1 LEU 118 # SUP 0.02 QG1 VAL 88 - HG2 GLU- 114 # SUP 0.02 Upper HA GLU- 114 - QD2 LEU 118 3.92 10 0.12 0.37 *+++ + ++ +++ # peak 3882 # SUP 4.74 Upper HG2 PRO 58 - HA ALA 116 3.52 8 0.07 0.22 + + + + * + + + # peak 3890 # SUP 3.26 HA ALA 116 - HB VAL 119 # SUP 3.09 HG3 GLU- 114 - HA ALA 115 # SUP 2.91 Upper HB2 LEU 118 - HN GLY 121 4.61 18 0.27 0.42 +*++++++++++++++ ++ # peak 3907 # SUP 2.56 HN ALA 115 - HB2 LEU 118 # SUP 1.79 HN VAL 104 - HB2 LEU 118 # SUP 1.10 Upper HN GLN 107 - QD2 LEU 118 4.31 18 0.22 0.31 ++++++++++* +++++++ # peak 3915 # SUP 4.05 HE21 GLN 107 - QD2 LEU 118 # SUP 4.48 Upper HD2 PRO 109 - QD1 LEU 118 3.56 16 0.13 0.21 ++ +++++++*+ +++ ++ # peak 3940 # SUP 2.54 Upper QD1 LEU 96 - HA VAL 119 4.82 18 0.35 0.58 +++++++++++* +++++ + # peak 3947 # SUP 4.97 Upper HG LEU 96 - QG1 VAL 119 3.33 8 0.14 0.54 * +++ + + + + # peak 3952 # SUP 0.02 QG1 VAL 119 - HB2 LEU 122 # SUP 0.02 HG2 ARG+ 103 - QG1 VAL 119 # SUP 0.02 Upper HN VAL 119 - HB VAL 119 3.32 18 0.17 0.20 ++++ *+++++++ ++++++ # peak 3967 # SUP 5.81 Upper HB VAL 119 - HN ASP- 120 3.67 17 0.19 0.44 ++++ ++++++++ +++ *+ # peak 3968 # SUP 6.08 Upper HA LEU 122 - HN ARG+ 123 3.45 20 0.18 0.19 ++++++++++++*+++++++ # peak 3985 # SUP 7.37 Upper QA GLY 121 - HG LEU 122 4.28 15 0.14 0.25 + +++++++++* ++ ++ # peak 4003 # SUP 5.01 Upper HA LEU 118 - HG LEU 122 4.34 16 0.15 0.22 + +++*++++++ +++ ++ # peak 4004 # SUP 2.48 Upper HB3 LEU 118 - HG LEU 122 4.08 18 0.22 0.56 ++ +++++++++ ++++*++ # peak 4017 # SUP 1.89 Upper HA ASP- 120 - HG2 ARG+ 123 4.20 12 0.13 0.32 ++ + +++ ++ *+ + + # peak 4035 # SUP 3.24 Upper QD1 ILE 100 - QB ARG+ 123 3.25 19 0.26 0.35 +++++++*+++++++++ ++ # peak 4039 # SUP 3.01 QD2 LEU 122 - QB ARG+ 123 # SUP 5.02 Upper HN ARG+ 123 - HG2 ARG+ 123 3.84 10 0.15 0.41 * + +++ ++ ++ + # peak 4044 # SUP 6.60 HG2 ARG+ 103 - HN ARG+ 123 # SUP 1.27 Upper QD2 LEU 96 - HB3 GLN 101 5.29 20 0.45 1.18 ++++++++++++++++++*+ # peak 4064 # SUP 9.13 Upper HA PRO 98 - HG2 GLN 101 3.66 17 0.20 0.38 + ++++++++++ + +*+++ # peak 4095 # SUP 4.47 HA ALA 102 - QG GLN 105 # SUP 5.62 HG2 GLN 101 - HA ALA 102 # SUP 4.86 Upper HN LEU 96 - HG3 GLN 101 5.11 15 0.19 0.32 +++++*++ + ++++++ # peak 4101 # SUP 8.07 Upper HG3 GLN 101 - HN ARG+ 103 4.91 15 0.29 0.47 ++*+++++ + ++++++ # peak 4102 # SUP 5.29 HN ILE 100 - HG3 GLN 101 # SUP 6.65 Upper HN GLN 101 - HG3 GLN 101 3.96 15 0.39 0.54 +++++*++ + ++++++ # peak 4105 # SUP 0.02 Upper HN GLN 101 - HG2 GLN 101 3.71 15 0.30 0.46 +++++*++ + ++++++ # peak 4109 # SUP 9.43 Upper QD TYR 52 - HB THR 56 4.40 17 0.19 0.38 ++* + +++++++ ++++++ # peak 44 # SUP 5.19 QD TYR 52 - HA THR 56 # SUP 4.42 QD TYR 52 - HA ALA 55 # SUP 3.72 Upper QE TYR 52 - HA THR 56 4.49 20 0.24 0.41 ++*+++++++++++++++++ # peak 47 # SUP 4.53 QE TYR 52 - HA ALA 55 # SUP 4.41 QE TYR 52 - HB THR 56 # SUP 6.46 Upper HA TRP 72 - HD1 TRP 72 3.73 20 0.56 0.70 +++++++++*++++++++++ # peak 50 # SUP 4.75 Upper HA PRO 40 - HD1 TRP 72 4.34 14 0.19 0.39 ++ +++* +++ +++ ++ # peak 51 # SUP 2.90 Upper QE TYR 52 - HN ILE 100 4.97 20 0.33 0.44 +++++++++++*++++++++ # peak 56 # SUP 2.07 Upper QE PHE 50 - QD TYR 52 4.16 14 0.18 0.42 +++++++ + ++ + ++* # peak 60 # SUP 3.23 Upper HE1 HIS 51 - HA GLU- 53 5.24 8 0.06 0.12 ++ + + *+ + + # peak 64 # SUP 3.87 Upper HZ PHE 47 - HN CYS 69 5.50 12 0.15 0.32 +++ ++ ++ +++ + * # peak 86 # SUP 2.91 Upper HH2 TRP 72 - HA LEU 87 4.73 20 0.43 0.56 +++++++++++++*++++++ # peak 120 # SUP 4.47 Upper HN GLU- 41 - HE3 TRP 72 5.50 17 0.26 0.91 +++++++ +++ +++ +++* # peak 136 # SUP 0.55 HN ARG+ 70 - HE3 TRP 72 # SUP 0.97 Upper HG2 GLU- 41 - HZ2 TRP 72 5.35 11 0.11 0.28 + ++++ +++ * + + # peak 189 # SUP 0.91 HG2 PRO 40 - HZ2 TRP 72 # SUP 0.53 Upper HZ2 TRP 72 - HB3 LEU 73 4.70 14 0.14 0.27 +++++*++ ++ + +++ # peak 191 # SUP 8.93 HZ2 TRP 72 - HB3 LEU 86 # SUP 3.83 Upper HE3 TRP 72 - HB3 LEU 73 4.94 15 0.17 0.38 ++ ++++ + +++*++++ # peak 208 # SUP 9.76 Upper HE3 TRP 72 - QD2 LEU 73 5.12 10 0.10 0.22 +++ ++*+ + ++ # peak 211 # SUP 8.62 Upper HG3 PRO 40 - HD1 TRP 72 4.93 9 0.14 0.40 +++ + + + + +* # peak 222 # SUP 2.53 Upper HD1 TRP 72 - HB3 LEU 73 4.74 20 0.34 0.87 +++++++++*++++++++++ # peak 225 # SUP 8.48 Upper QE TYR 52 - QB ALA 55 5.15 20 0.43 0.52 ++*+++++++++++++++++ # peak 235 # SUP 5.08 Upper QD TYR 52 - QB ALA 55 5.28 20 0.55 0.62 ++++++++++++++++*+++ # peak 247 # SUP 0.02 QD TYR 52 - QB ALA 102 # SUP 0.02 QD TYR 52 - HB3 LEU 118 # SUP 0.02 Upper HZ PHE 47 - QG1 VAL 88 4.52 7 0.10 0.30 +++ ++ + * # peak 293 # SUP 6.24 Angle PSI THR 56 345.00 15.00 20 9.06 10.41 +++++++++++++++++*++ Angle PSI PRO 58 319.00 329.00 15 6.25 9.58 ++++++ + ++++ *+++ Angle PHI ALA 63 284.00 304.00 14 5.92 8.39 +++ +++ *++ + ++++ Angle PHI ARG+ 70 287.00 307.00 19 7.87 11.76 ++++++++++++++* ++++ Angle PSI SER 79 155.00 175.00 7 2.95 9.42 +++ * + + + Angle PSI LYS+ 80 312.00 332.00 19 9.99 15.31 +++*++ +++++++++++++ Angle PSI GLU- 81 310.00 330.00 17 7.58 12.79 ++++++ +++++ *+++ ++ Angle PHI GLN 82 284.00 304.00 11 6.63 14.92 ++ + +++ + ++ * + Angle PSI GLN 82 312.00 332.00 17 9.31 14.79 ++++++ +++++ ++*+ ++ Angle PHI MET 83 285.00 305.00 20 17.03 21.94 +++++++*++++++++++++ Angle PHI LEU 84 287.00 307.00 18 8.21 11.47 ++++++++++++ +++* ++ Angle PHI GLU- 85 285.00 305.00 20 7.52 10.34 +*++++++++++++++++++ Angle PSI GLU- 85 306.00 326.00 20 9.52 15.17 ++++++++++*+++++++++ Angle PSI LEU 86 309.00 329.00 20 9.79 13.46 +++++++++++++++++*++ Angle PHI LEU 87 283.00 303.00 19 11.74 15.38 *++++++++++++++++ ++ Angle PHI VAL 88 282.00 302.00 20 12.20 15.90 +++++++++++++++++*++ Angle PSI PRO 97 132.20 154.90 20 22.94 25.03 +++++++++++++*++++++ Angle PSI PRO 98 314.00 332.00 20 8.78 9.99 ++++++++++*+++++++++ Angle PHI GLU- 99 284.00 304.00 20 9.74 11.01 ++++*+++++++++++++++ Angle PHI ILE 100 287.00 307.00 10 5.16 12.13 + ++ + ++++ *+ Angle PSI ILE 100 308.00 328.00 15 5.23 6.93 ++++++++ + *+++++ Angle PHI GLN 101 289.00 309.00 14 6.57 12.72 ++++ ++++++ ++ *+ Angle PSI ALA 102 309.00 329.00 10 4.83 7.52 + +++++ * +++ Angle PHI VAL 104 283.00 303.00 10 5.12 9.58 + *+++++ + + + Angle PHI GLN 105 288.00 308.00 15 6.66 10.54 ++++ + +++ +* +++++ Angle PHI GLY 106 281.00 301.00 13 5.83 9.67 +++ + ++*+ ++++ + Angle PHI GLY 110 58.00 92.00 17 7.34 10.26 +*+++ ++ ++ ++++++++ Angle PHI GLU- 113 285.00 305.00 12 5.27 8.43 + +* +++++ ++ ++ Angle PSI ALA 116 310.00 330.00 15 6.17 9.76 ++ + +++++*++ ++ + + Angle PHI LEU 118 281.00 301.00 15 5.82 7.89 ++ +++ +++*++ ++ + + Angle PSI LEU 118 312.00 332.00 15 5.78 9.12 ++ + +++++++* ++ + + Angle PSI LEU 122 305.00 3.00 6 4.34 18.17 +++ + +* 351 violated distance constraints. 32 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.30 +/- 0.10 A (0.20..0.59 A) Average heavy atom RMSD to mean : 0.72 +/- 0.10 A (0.62..0.99 A)