Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 47.53 324 95.7 1.03 47 36.4 0.41 26 359.7 18.73 2 47.82 311 95.6 0.80 41 36.9 0.44 23 334.3 18.62 3 49.08 324 97.7 0.81 45 38.2 0.45 24 348.4 19.82 4 49.15 316 97.5 0.79 42 37.9 0.39 27 355.0 18.63 5 49.27 311 96.1 1.37 43 37.2 0.40 30 379.3 19.39 6 50.24 322 99.3 0.93 47 39.0 0.41 27 333.3 19.45 7 50.69 313 97.0 1.04 41 37.3 0.50 27 373.8 18.73 8 50.89 324 98.1 1.09 49 37.9 0.45 25 349.5 18.20 9 50.96 325 98.2 0.99 44 38.2 0.56 31 377.1 19.46 10 51.12 321 99.3 1.18 50 37.4 0.45 26 344.5 19.10 11 51.24 338 99.7 1.06 48 38.0 0.41 28 369.5 18.27 12 51.33 329 101.2 0.86 52 40.7 0.46 30 348.9 17.83 13 51.73 309 98.5 1.35 46 39.1 0.45 25 350.8 18.66 14 52.29 320 98.7 1.05 52 39.3 0.49 32 378.6 21.79 15 52.49 344 105.7 0.86 43 37.1 0.41 25 350.0 18.13 16 52.60 330 104.1 0.85 45 39.2 0.45 24 331.6 19.33 17 52.71 326 100.7 1.09 52 40.5 0.47 27 389.3 19.87 18 52.72 334 102.6 1.03 47 36.9 0.46 30 354.9 17.76 19 52.72 333 100.4 0.85 50 39.8 0.64 27 379.3 19.05 20 53.00 333 101.8 0.81 53 41.8 0.45 27 354.3 18.82 Ave 50.98 324 99.4 0.99 47 38.4 0.46 27 358.1 18.98 +/- 1.63 9 2.6 0.17 4 1.4 0.06 2 16.6 0.87 Min 47.53 309 95.6 0.79 41 36.4 0.39 23 331.6 17.76 Max 53.00 344 105.7 1.37 53 41.8 0.64 32 389.3 21.79 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 4.50 20 0.15 0.16 ++++++++++*+++++++++ # peak 140 # SUP 5.31 Upper HE1 TRP 72 - HB3 LEU 73 4.86 20 0.55 1.18 +++++++++*++++++++++ # peak 259 # SUP 7.03 Upper HG2 ARG+ 70 - HN GLN 71 4.37 20 0.28 0.35 ++++++++++++*+++++++ # peak 285 # SUP 7.28 HN GLN 71 - HB3 LEU 73 # SUP 5.73 Upper HB3 SER 79 - HN GLU- 81 4.40 14 0.12 0.23 ++++++ +++++ + +* # peak 346 # SUP 4.56 HN GLU- 81 - HA GLN 82 # SUP 5.18 Upper HN GLY 57 - HN GLU- 60 5.46 19 0.16 0.20 ++++++++++++++ +*+++ # peak 398 # SUP 4.07 Upper QE PHE 47 - HN GLU- 90 5.00 19 0.27 0.38 +*++++++++ +++++++++ # peak 402 # SUP 1.61 HH2 TRP 72 - HN GLU- 90 # SUP 0.75 Upper HN PHE 92 - HA LEU 93 4.69 19 0.13 0.17 +++++++++++++++++ *+ # peak 428 # SUP 6.48 HN PHE 92 - HA2 GLY 94 # SUP 4.74 HA LEU 62 - HN PHE 92 # SUP 2.94 Upper HN LEU 96 - HN GLN 101 5.25 19 0.16 0.36 +++++++++++*++++ +++ # peak 468 # SUP 8.01 HN LEU 89 - QD PHE 92 # SUP 3.85 Upper HA GLN 101 - HE22 GLN 101 5.39 20 0.24 0.42 +++++++++++++++++++* # peak 477 # SUP 6.94 Upper HN GLN 101 - HE22 GLN 101 5.50 20 0.19 0.51 +++++++++++*++++++++ # peak 482 # SUP 7.81 Upper QD ARG+ 103 - HN GLN 107 5.50 7 0.09 0.38 + ++ +* + + # peak 530 # SUP 0.53 Upper HA GLU- 113 - HN ALA 115 4.41 10 0.09 0.12 ++ * + ++ + ++ + # peak 567 # SUP 6.04 HD3 PRO 112 - HN ALA 115 # SUP 2.05 HA2 GLY 110 - HN ALA 115 # SUP 5.56 Upper HA PRO 109 - HN ALA 115 4.80 20 0.43 0.52 +++++++++++++++++*++ # peak 573 # SUP 7.46 Upper HA GLU- 113 - HN ALA 117 4.61 20 0.25 0.30 ++++++++++++*+++++++ # peak 575 # SUP 3.32 HD3 PRO 58 - HN ALA 117 # SUP 1.45 Upper HN VAL 119 - HA ASP- 120 5.08 20 0.23 0.25 +++++++++*++++++++++ # peak 626 # SUP 4.22 Upper HN GLY 39 - HD3 PRO 40 4.20 7 0.08 0.38 * + + ++++ # peak 641 # SUP 4.34 Upper HN LEU 45 - HG LEU 45 3.50 12 0.11 0.34 ++ +++++ + +* ++ # peak 686 # SUP 8.94 QB ALA 43 - HN LEU 45 # SUP 6.79 Upper HN GLU- 41 - HG3 GLU- 41 3.84 8 0.09 0.26 ++ + ++ ++ * # peak 735 # SUP 5.53 Upper HA ILE 100 - HN VAL 104 4.21 9 0.10 0.33 + ++ +*+ ++ + # peak 737 # SUP 5.49 Upper HN ARG+ 48 - QG ARG+ 48 3.89 6 0.07 0.15 + + * +++ # peak 747 # SUP 7.05 Upper QB GLN 71 - HN LEU 73 4.97 20 0.47 0.76 +++++++++++++++*++++ # peak 751 # SUP 2.56 HN LEU 73 - HG3 MET 83 # SUP 2.84 Upper HN HIS 51 - HB2 GLN 64 5.50 18 0.21 0.47 +++++++++ *++++++++ # peak 786 # SUP 2.03 Upper HN TYR 52 - HG LEU 96 5.50 6 0.09 0.57 + * + ++ + # peak 793 # SUP 0.02 HN TYR 52 - HG2 GLN 91 # SUP 0.02 Upper HN TYR 52 - HB3 PRO 97 5.50 18 0.19 0.35 ++++ + ++++++++++++* # peak 794 # SUP 1.05 HN TYR 52 - QB GLU- 54 # SUP 0.27 Upper HN ALA 55 - QG2 THR 56 4.86 20 0.49 0.52 ++*+++++++++++++++++ # peak 812 # SUP 3.67 Upper QB ALA 55 - HN GLY 57 4.17 20 0.24 0.27 ++++++++++++++*+++++ # peak 826 # SUP 4.55 Upper HG2 GLN 59 - HE22 GLN 59 3.83 19 0.26 0.28 +++++++++++*++ +++++ # peak 828 # SUP 6.47 Upper HN GLN 59 - HB2 LEU 62 5.29 20 0.39 0.55 ++++++++++++++*+++++ # peak 838 # SUP 3.41 Upper HE22 GLN 59 - QB ALA 116 4.13 20 0.52 0.56 +++*++++++++++++++++ # peak 856 # SUP 4.83 QG2 THR 56 - HE22 GLN 59 # SUP 3.87 Upper HE22 GLN 59 - QD1 LEU 62 5.19 20 0.58 0.67 ++++++++*+++++++++++ # peak 857 # SUP 5.53 Upper HN GLU- 60 - QB ALA 63 4.81 11 0.12 0.37 +++ ++ + +*++ + # peak 863 # SUP 2.31 Upper HN LEU 62 - HA ALA 63 4.58 20 0.28 0.32 ++++++++++++++*+++++ # peak 876 # SUP 4.16 HD2 PRO 58 - HN LEU 62 # SUP 2.44 HN LEU 62 - HA GLN 64 # SUP 2.80 Upper HG3 GLN 59 - HN LEU 62 4.82 19 0.32 0.55 ++++++++++++++ *++++ # peak 880 # SUP 6.28 HN LEU 62 - HG2 GLU- 113 # SUP 2.23 HN LEU 62 - HG3 GLN 64 # SUP 4.21 Upper QB GLN 59 - HN ALA 63 4.41 20 0.20 0.40 ++++++++++++++*+++++ # peak 897 # SUP 3.01 HB2 GLU- 60 - HN ALA 63 # SUP 2.54 HN ALA 63 - HB3 GLN 64 # SUP 5.98 HN ALA 63 - HB2 PRO 112 # SUP 1.50 Upper HN ALA 63 - QD1 LEU 65 5.37 12 0.10 0.18 + + + + + + ++++ *+ # peak 906 # SUP 6.33 Upper HG3 GLU- 60 - HE21 GLN 64 3.92 12 0.12 0.21 +++ + ++* +++ + + # peak 914 # SUP 4.21 Upper HB3 GLN 64 - HN LEU 65 3.93 14 0.09 0.15 ++++ + +*+ +++ ++ + # peak 932 # SUP 8.33 HN LEU 65 - QB GLU- 67 # SUP 2.43 Upper HB3 LEU 65 - HN GLU- 67 5.31 10 0.09 0.18 ++ ++++ +*+ + # peak 954 # SUP 5.92 Upper HN GLU- 67 - QD2 LEU 68 4.93 20 0.43 0.66 ++++++*+++++++++++++ # peak 956 # SUP 6.45 HG LEU 65 - HN GLU- 67 # SUP 4.25 Upper HB3 TRP 72 - HN ARG+ 74 5.30 20 0.50 0.61 ++++*+++++++++++++++ # peak 993 # SUP 5.28 HN ARG+ 74 - HD3 ARG+ 78 # SUP 0.74 Upper HN VAL 77 - HB3 ARG+ 78 4.36 20 0.37 0.48 +++*++++++++++++++++ # peak 1019 # SUP 7.08 Upper HN ARG+ 78 - HG2 MET 83 5.08 12 0.13 0.25 ++ +*+ +++++ + + # peak 1022 # SUP 1.50 Upper HG2 GLU- 76 - HN ARG+ 78 5.01 20 0.20 0.27 ++++++++++++++++*+++ # peak 1023 # SUP 5.74 Upper HN GLU- 81 - QD1 LEU 84 4.93 12 0.24 0.58 +*+++ + ++ ++ ++ # peak 1046 # SUP 6.00 Upper HG3 LYS+ 80 - HN GLU- 81 4.75 9 0.07 0.25 ++ +++ + * ++ # peak 1047 # SUP 9.82 Upper HB2 LYS+ 80 - HN GLU- 81 3.38 19 0.22 0.31 ++*+++++++++ +++++++ # peak 1049 # SUP 9.68 Upper HN GLU- 81 - HG3 GLU- 81 3.93 16 0.29 0.42 ++ ++ *+++++ ++++++ # peak 1051 # SUP 7.58 HN GLU- 81 - HB2 MET 83 # SUP 5.53 Upper HN GLN 82 - QG GLN 82 3.49 7 0.12 0.47 + + + + ++ * # peak 1056 # SUP 5.38 Upper HG3 GLU- 81 - HN GLN 82 4.17 7 0.12 0.37 ++ * + + + + # peak 1058 # SUP 6.16 HN GLN 82 - HB2 MET 83 # SUP 5.34 Upper HB3 LYS+ 80 - HN GLN 82 4.57 11 0.15 0.35 + ++++ + * +++ + # peak 1060 # SUP 5.48 HB3 ARG+ 78 - HN GLN 82 # SUP 4.05 Upper HG2 LYS+ 80 - HN GLN 82 4.67 7 0.05 0.18 ++ +* + ++ # peak 1061 # SUP 4.30 HN GLN 82 - HB3 MET 83 # SUP 4.82 HB3 LEU 73 - HN GLN 82 # SUP 3.73 Upper HD2 ARG+ 78 - HN MET 83 5.38 7 0.06 0.22 + +* +++ + # peak 1067 # SUP 3.98 HE2 LYS+ 80 - HN MET 83 # SUP 3.65 Upper HB3 LEU 73 - HN MET 83 5.34 19 0.23 0.46 +++++++++ ++++++++*+ # peak 1075 # SUP 10.00 Upper HB2 MET 83 - HN GLU- 85 3.50 20 0.38 0.51 ++++*+++++++++++++++ # peak 1083 # SUP 6.26 HG3 GLU- 81 - HN GLU- 85 # SUP 1.27 Upper HN GLU- 85 - HB VAL 88 3.43 20 0.27 0.36 +++++++++++*++++++++ # peak 1084 # SUP 5.56 HN GLU- 85 - HB2 LEU 87 # SUP 6.44 Upper HN LEU 86 - HB VAL 88 4.09 20 0.25 0.32 ++++++++++++++*+++++ # peak 1092 # SUP 3.90 HN LEU 86 - HB2 LEU 87 # SUP 7.87 Upper HG LEU 87 - HN VAL 88 4.10 19 0.18 0.26 +++++++++*+++++++ ++ # peak 1118 # SUP 8.57 HG LEU 86 - HN VAL 88 # SUP 5.00 Upper QD1 LEU 87 - HN LEU 89 4.02 19 0.26 0.38 +++++++++++++++++ +* # peak 1132 # SUP 3.64 Upper HG LEU 89 - HN GLU- 90 4.26 14 0.26 0.45 *++ ++++++ ++ + ++ # peak 1145 # SUP 6.29 Upper HN GLN 91 - QD PHE 92 5.19 20 0.48 0.52 *+++++++++++++++++++ # peak 1149 # SUP 0.02 HN GLN 91 - HN LEU 96 # SUP 0.02 HN PHE 50 - HN GLN 91 # SUP 0.02 Upper HN GLN 91 - HB2 PHE 92 4.55 18 0.16 0.25 +++++++ + +++*++++++ # peak 1158 # SUP 2.94 Upper QD1 LEU 93 - HN GLY 94 4.52 9 0.07 0.16 ++ *+ + ++ + + # peak 1179 # SUP 7.25 HN GLY 94 - HB3 LEU 96 # SUP 4.07 Upper HN GLY 94 - QD1 LEU 96 5.28 14 0.11 0.26 ++ ++ ++++ ++*+ + + # peak 1181 # SUP 8.43 Upper QD1 LEU 96 - HE22 GLN 101 5.50 16 0.21 0.33 ++ ++ ++++ ++++++ +* # peak 1209 # SUP 10.00 Upper HB2 GLN 101 - HN ALA 102 3.50 9 0.07 0.17 +++ + *+ + + + # peak 1213 # SUP 7.90 HG3 GLN 101 - HN ALA 102 # SUP 8.31 Upper HN ALA 115 - QB ALA 116 4.09 15 0.12 0.17 + + +++++*+ ++++++ # peak 1285 # SUP 2.33 Upper QB ALA 115 - HN ALA 117 4.03 20 0.36 0.42 ++++++++++++++*+++++ # peak 1295 # SUP 5.21 Upper HN ARG+ 123 - HG2 ARG+ 123 3.46 10 0.10 0.17 + + + + ++ * + ++ # peak 1301 # SUP 6.48 HB2 LEU 122 - HN ARG+ 123 # SUP 7.69 Upper HB2 LEU 118 - HN VAL 119 3.68 19 0.33 0.40 +++++++*+++++++++ ++ # peak 1310 # SUP 6.45 Upper HB VAL 119 - HN GLY 121 4.82 13 0.11 0.17 +++++* + ++++ ++ # peak 1317 # SUP 4.65 HG2 PRO 58 - HN GLY 121 # SUP 2.09 Upper HN GLY 121 - HB2 LEU 122 4.69 19 0.32 0.43 +++++++++++++++++ +* # peak 1319 # SUP 4.83 Upper HN TRP 72 - QD2 LEU 73 5.35 19 0.32 0.48 +++++++++*+++++++ ++ # peak 1341 # SUP 9.40 Upper HZ PHE 47 - HE ARG+ 48 5.23 10 0.10 0.29 +*+ ++ + ++ ++ # peak 1346 # SUP 2.36 Upper HB2 GLU- 41 - HG2 GLU- 41 2.49 15 0.15 0.25 ++ + + +++++ + *++++ # peak 26 # SUP 3.16 Upper HA THR 56 - HB THR 56 2.48 20 0.53 0.53 +++++++*++++++++++++ # peak 112 # SUP 3.31 Upper HA GLN 64 - HG2 GLN 64 3.41 15 0.12 0.25 ++++*+ +++++++ + + # peak 159 # SUP 8.28 Upper HA LEU 65 - QD1 LEU 65 3.59 20 0.20 0.22 ++++++++*+++++++++++ # peak 167 # SUP 6.70 Upper HA LEU 68 - QD1 LEU 68 3.50 9 0.14 0.32 + ++ + + +++* # peak 195 # SUP 6.01 Upper HA LEU 73 - QD2 LEU 73 3.30 19 0.40 0.63 +++++++++ +++++++*++ # peak 238 # SUP 9.29 Upper HA LYS+ 80 - QD LYS+ 80 3.54 8 0.08 0.15 + +*+ + + ++ # peak 284 # SUP 7.98 HA LYS+ 80 - QB LEU 84 # SUP 3.92 Upper HA LEU 84 - HG LEU 84 3.16 12 0.15 0.32 +++*+ + ++ ++ ++ # peak 317 # SUP 4.42 HA LEU 84 - HG LEU 87 # SUP 4.45 Upper HA GLU- 85 - HG3 GLU- 85 3.14 18 0.24 0.32 +++++ +++++ ++*+++++ # peak 325 # SUP 3.85 HA GLU- 85 - HB2 LEU 89 # SUP 1.34 Upper HB2 LEU 86 - HG LEU 86 2.65 15 0.25 0.37 +++ +++++ + +++*++ # peak 342 # SUP 6.55 HB2 LEU 86 - HG LEU 87 # SUP 6.40 Upper HA LEU 89 - QD1 LEU 89 3.30 8 0.13 0.38 + + ++ + *++ # peak 364 # SUP 5.39 HA LEU 89 - QD2 LEU 93 # SUP 1.32 Upper HA LEU 118 - HG LEU 118 3.32 7 0.09 0.12 + + ++ + * + # peak 528 # SUP 5.89 HA LEU 118 - HG LEU 122 # SUP 2.45 Upper HA LEU 118 - QD2 LEU 118 2.87 20 0.35 0.43 +++++++++++++*++++++ # peak 530 # SUP 5.11 HA LEU 118 - QD1 LEU 118 # SUP 5.90 Upper HA LYS+ 80 - HG3 LYS+ 80 3.59 10 0.15 0.38 + *+++ + +++ + # peak 730 # SUP 8.00 Upper HA LYS+ 80 - QD LYS+ 80 4.17 20 0.23 0.35 ++++++++++++*+++++++ # peak 741 # SUP 7.98 Upper HA LEU 45 - QD1 LEU 45 3.56 15 0.18 0.31 + +++ + + +++*++++ + # peak 761 # SUP 5.98 Upper HA LEU 89 - QD1 LEU 89 3.48 6 0.13 0.47 + ++ + *+ # peak 859 # SUP 5.39 Upper HA LEU 122 - QD1 LEU 122 3.31 20 0.49 0.52 +++++++++++*++++++++ # peak 933 # SUP 0.02 QD1 LEU 122 - HA ARG+ 123 # SUP 0.02 HA GLN 107 - QD1 LEU 122 # SUP 0.02 Upper HA ARG+ 123 - HG2 ARG+ 123 3.23 6 0.12 0.48 * + ++ + + # peak 1231 # SUP 4.76 Upper HA ARG+ 123 - QD ARG+ 123 3.76 12 0.11 0.27 ++++ +++++ + * + # peak 1235 # SUP 4.91 Upper HA ARG+ 66 - HD3 ARG+ 66 4.82 9 0.12 0.26 ++ +++* ++ + # peak 1292 # SUP 5.25 Upper HA GLU- 60 - HG3 GLU- 60 3.18 20 0.27 0.33 ++++++++++++++++++*+ # peak 1324 # SUP 4.70 HA GLU- 67 - HG2 GLU- 67 # SUP 4.92 Upper HB3 GLN 64 - HG2 GLN 64 2.95 11 0.08 0.11 ++ + +++ +*+ + + # peak 1345 # SUP 7.86 Upper HA GLN 71 - HG2 GLN 71 3.43 19 0.24 0.30 +++++++ +++*++++++++ # peak 1355 # SUP 5.31 Upper HA GLU- 85 - HG3 GLU- 85 3.50 20 0.18 0.21 +++++++++*++++++++++ # peak 1389 # SUP 3.85 Upper HA GLU- 85 - HG2 GLU- 85 3.40 20 0.40 0.45 +++*++++++++++++++++ # peak 1390 # SUP 3.59 Upper QB ALA 117 - HB3 ASP- 120 4.14 19 0.16 0.31 +++++++*+++ ++++++++ # peak 1487 # SUP 2.96 Upper QB ALA 117 - HB2 ASP- 120 4.22 20 0.36 0.52 +++++++*++++++++++++ # peak 1490 # SUP 4.00 Upper HA1 GLY 39 - QB PRO 40 4.80 11 0.09 0.21 +*+ + +++ ++++ # peak 1507 # SUP 6.54 Upper HA1 GLY 39 - HG3 PRO 40 4.27 11 0.11 0.24 +*+ + +++ ++++ # peak 1509 # SUP 5.80 HB3 PRO 38 - HA1 GLY 39 # SUP 3.22 HA1 GLY 39 - HB2 GLU- 41 # SUP 2.59 Upper HA2 GLY 39 - QB PRO 40 4.93 9 0.12 0.28 + ++++ + ++* # peak 1511 # SUP 6.08 Upper HA ASP- 37 - QG PRO 38 3.62 20 0.34 0.36 ++++++++++++++*+++++ # peak 1522 # SUP 4.38 Upper HN GLY 39 - HD2 PRO 40 4.49 20 0.30 0.46 *+++++++++++++++++++ # peak 1561 # SUP 4.36 Upper HA ALA 43 - QD2 LEU 68 4.11 16 0.17 0.28 +++++ + + ++++++ +*+ # peak 1582 # SUP 0.75 Upper HA ALA 43 - HB2 LEU 45 3.51 12 0.10 0.19 ++ * +++++ ++++ # peak 1583 # SUP 3.68 HA ALA 42 - HB2 LEU 45 # SUP 2.35 Upper HB2 PRO 38 - HA ALA 42 4.63 7 0.07 0.21 + * ++ +++ # peak 1585 # SUP 0.75 HG2 GLU- 41 - HA ALA 42 # SUP 2.14 HB2 PRO 38 - HA ALA 43 # SUP 0.42 Upper HD2 PRO 97 - QG2 ILE 100 3.93 7 0.08 0.14 ++ + ++ * + # peak 1616 # SUP 7.86 QG2 ILE 100 - HA VAL 104 # SUP 1.11 Upper QD2 LEU 62 - QB ALA 116 3.30 11 0.10 0.17 +++ * + ++ ++ ++ # peak 1618 # SUP 5.47 Upper QB ALA 43 - QB ARG+ 46 3.60 15 0.18 0.33 +++ + +++*+ + +++++ # peak 1627 # SUP 3.15 Upper HA PRO 40 - QB ALA 43 3.28 15 0.16 0.35 ++++++ + +++++++* # peak 1631 # SUP 0.75 Upper HD2 ARG+ 78 - QE MET 83 3.75 9 0.14 0.52 ++ + + *+++ + # peak 1642 # SUP 4.31 Upper HN GLU- 81 - QE MET 83 4.51 14 0.23 0.58 ++ +*++++++++ ++ # peak 1649 # SUP 6.25 Upper HN GLU- 60 - QB ALA 61 3.87 20 0.21 0.25 ++++*+++++++++++++++ # peak 1671 # SUP 6.65 Upper QD PHE 92 - QG2 ILE 100 4.45 14 0.19 0.50 +++ +++ + *++++++ # peak 1673 # SUP 0.02 HN LEU 96 - QG2 ILE 100 # SUP 0.02 QG2 ILE 100 - HE22 GLN 107 # SUP 0.02 HE22 GLN 59 - QG2 ILE 100 # SUP 0.02 Upper QD2 LEU 62 - QB ALA 115 4.23 18 0.24 0.39 +++++++++++++ ++*++ # peak 1678 # SUP 1.93 Upper HN ALA 116 - QB ALA 117 3.65 20 0.35 0.37 +*++++++++++++++++++ # peak 1693 # SUP 2.51 Upper QB ALA 63 - HN LEU 65 3.83 20 0.31 0.38 ++++++++++*+++++++++ # peak 1698 # SUP 6.93 QB ALA 63 - HN ARG+ 66 # SUP 2.97 Upper QB TYR 52 - QB ALA 95 3.55 13 0.12 0.17 +++++ +++ *++ ++ # peak 1713 # SUP 5.06 Upper HA1 GLY 94 - QB ALA 95 4.18 20 0.34 0.36 ++++++++++++++*+++++ # peak 1715 # SUP 0.02 QB ALA 95 - HD2 PRO 97 # SUP 0.02 HA LEU 62 - QB ALA 95 # SUP 0.02 Upper HN GLY 94 - QB ALA 95 3.90 20 0.41 0.54 ++++++++++*+++++++++ # peak 1725 # SUP 5.15 Upper HN LEU 93 - QB ALA 95 4.69 6 0.07 0.20 + ++ * + + # peak 1726 # SUP 5.85 HE1 HIS 51 - QB ALA 95 # SUP 3.88 Upper QG2 VAL 77 - HB3 ARG+ 78 3.24 20 0.46 0.53 +++*++++++++++++++++ # 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 3.45 20 0.25 0.33 +++++++++++++*++++++ # peak 1731 # SUP 5.81 QG PRO 75 - QG2 VAL 77 # SUP 5.11 Upper HD2 PRO 75 - QG2 VAL 77 4.72 20 0.27 0.32 ++++++++++++++++*+++ # peak 1735 # SUP 5.92 QG2 VAL 77 - HB3 SER 79 # SUP 3.12 Upper HA GLU- 76 - QG2 VAL 77 4.13 20 0.34 0.39 +++*++++++++++++++++ # peak 1736 # SUP 6.91 Upper HN ARG+ 74 - QG2 VAL 77 4.53 20 0.39 0.49 ++++++++++++++++*+++ # peak 1739 # SUP 2.30 Upper HA VAL 119 - QG2 VAL 119 3.07 18 0.13 0.15 +++++++ + ++++++++*+ # peak 1757 # SUP 5.33 Upper HD2 PRO 58 - QG2 VAL 119 3.90 20 0.32 0.38 ++++*+++++++++++++++ # peak 1760 # SUP 3.56 Upper HA GLU- 54 - QG2 THR 56 4.85 20 0.34 0.38 ++*+++++++++++++++++ # peak 1764 # SUP 6.30 QG2 THR 56 - HD3 PRO 58 # SUP 1.65 Upper QG2 THR 56 - HE21 GLN 64 3.52 11 0.18 0.36 ++ + +++ ++* + + # peak 1772 # SUP 1.28 Upper QD2 LEU 73 - HA LEU 86 5.01 11 0.16 0.68 ++ ++++ + +++ * # peak 1785 # SUP 5.38 Upper HN LEU 73 - QD2 LEU 73 3.77 11 0.10 0.17 *+ ++++ +++ + + # peak 1789 # SUP 10.00 Upper HG2 GLN 101 - QB ALA 102 4.02 10 0.09 0.29 + ++ + *+ +++ + # peak 1796 # SUP 4.16 QB ALA 102 - QG GLN 105 # SUP 3.18 HB2 PRO 98 - QB ALA 102 # SUP 0.75 Upper HD3 ARG+ 44 - HD1 TRP 72 5.42 12 0.12 0.32 ++*+++ ++ +++ + # peak 1832 # SUP 4.04 Upper HD2 ARG+ 44 - QD PHE 47 5.50 6 0.07 0.24 ++ + + + * # peak 1837 # SUP 0.19 Upper HA ALA 43 - HB2 LEU 45 3.80 20 0.46 0.66 ++++++++++++++*+++++ # peak 1875 # SUP 3.68 Upper HB3 LEU 73 - HG3 MET 83 4.84 13 0.27 0.58 ++++ + + +++++ *+ # peak 1898 # SUP 10.00 QB GLN 71 - HB3 LEU 73 # SUP 5.85 Upper HG LEU 73 - QE MET 83 3.91 17 0.27 0.47 ++++++++* +++++ +++ # peak 1912 # SUP 2.88 HG LEU 73 - HB2 LEU 86 # SUP 1.50 HG LEU 73 - QB LEU 84 # SUP 2.52 Upper QD1 LEU 73 - QD1 LEU 87 2.48 9 0.14 0.33 + + *++++++ # peak 1918 # SUP 10.00 HB3 LEU 73 - QD1 LEU 73 # SUP 10.00 QD1 LEU 73 - QD1 LEU 84 # SUP 9.26 Upper QD1 LEU 73 - HA LEU 84 4.33 9 0.18 0.65 + + *++++++ # peak 1923 # SUP 6.03 Upper HE3 TRP 72 - QD1 LEU 73 3.83 9 0.23 0.58 + + ++++*++ # peak 1925 # SUP 8.63 HZ3 TRP 72 - QD1 LEU 73 # SUP 7.49 Upper HE3 TRP 72 - HG LEU 73 4.60 10 0.13 0.35 +* ++++ +++ + # peak 1934 # SUP 6.81 HZ3 TRP 72 - HG LEU 73 # SUP 7.37 Upper HN LEU 45 - HG LEU 45 3.56 13 0.27 0.86 ++ +++++ + +*+ ++ # peak 1949 # SUP 8.94 Upper HN ALA 42 - QD1 LEU 45 4.43 10 0.09 0.25 + ++ + + + *++ + # peak 1951 # SUP 1.38 HN ALA 43 - QD1 LEU 45 # SUP 2.59 Upper QD1 LEU 45 - HN ARG+ 46 4.26 9 0.08 0.26 + ++ + * + ++ + # peak 1952 # SUP 8.07 Upper QD2 LEU 45 - HN ARG+ 48 4.65 9 0.09 0.25 + ++ + + * + ++ # peak 1954 # SUP 0.99 Upper QD2 LEU 45 - HN ARG+ 46 4.37 7 0.09 0.28 + +* + + + + # peak 1955 # SUP 8.07 Upper QE PHE 47 - QB ARG+ 48 5.14 7 0.11 0.44 + *+ + + + + # peak 1994 # SUP 5.12 Upper HB3 PHE 50 - QD1 LEU 68 4.52 7 0.07 0.22 + + + + ++* # peak 2009 # SUP 3.00 Upper HA GLU- 99 - QG2 ILE 100 4.35 18 0.26 0.44 +++++ +++++++++++ +* # peak 2034 # SUP 5.34 HA GLU- 99 - QD1 ILE 100 # SUP 5.13 Upper HN HIS 51 - HB2 HIS 51 3.75 18 0.12 0.15 ++++++*++++++ +++++ # peak 2057 # SUP 6.51 Upper QG GLU- 53 - HA GLU- 54 4.97 20 0.34 0.37 +++++++++++++*++++++ # peak 2085 # SUP 5.53 QG GLU- 53 - HD2 PRO 97 # SUP 1.97 QG GLU- 53 - HD3 PRO 58 # SUP 2.49 Upper HB2 HIS 51 - QG GLU- 53 4.81 18 0.16 0.22 +++++*+++++++ +++++ # peak 2086 # SUP 2.92 Upper HB THR 56 - HG2 GLU- 60 4.04 20 0.41 0.44 ++++++++++*+++++++++ # peak 2104 # SUP 2.00 Upper HB THR 56 - HG3 GLU- 60 4.16 14 0.14 0.32 + +++ +++ + ++++ *+ # peak 2105 # SUP 3.87 Upper HA GLU- 54 - QB ALA 55 4.43 20 0.49 0.50 +++++++++++++++*++++ # peak 2113 # SUP 5.22 Upper HA GLU- 54 - HA ALA 55 4.54 20 0.15 0.16 +++++++++++++++++++* # peak 2117 # SUP 5.26 Upper HB3 PRO 58 - QG1 VAL 119 4.20 8 0.08 0.18 + + + + + ++ * # peak 2139 # SUP 2.00 Upper QD TYR 52 - HD3 PRO 58 4.54 20 0.60 0.76 ++++++++++*+++++++++ # peak 2161 # SUP 2.00 Upper HA GLN 59 - HG2 GLN 59 3.41 20 0.31 0.81 ++++++++++++++*+++++ # peak 2204 # SUP 5.98 Upper HG2 GLN 59 - QD1 LEU 62 4.62 20 0.29 0.42 ++++++++++++++*+++++ # peak 2208 # SUP 4.39 Upper HA GLN 59 - HN ALA 63 4.31 20 0.62 0.70 +++++++++*++++++++++ # peak 2216 # SUP 5.82 HA GLN 59 - HN ALA 117 # SUP 1.40 Upper HG3 GLN 59 - HN GLU- 60 3.96 19 0.31 0.35 ++++++++*+++++ +++++ # peak 2220 # SUP 6.21 Upper HG2 GLN 59 - HN GLU- 60 4.13 19 0.68 0.78 ++++++++++*+++ +++++ # peak 2224 # SUP 6.65 Upper QG2 THR 56 - HB3 GLU- 60 3.70 6 0.06 0.19 ++ + ++ * # peak 2233 # SUP 6.18 Upper HB3 GLU- 60 - QB ALA 63 3.50 20 0.39 0.53 ++++++++++++++*+++++ # peak 2234 # SUP 4.00 Upper HN GLU- 60 - HG3 GLU- 60 3.89 20 0.40 0.44 ++++++++++*+++++++++ # peak 2239 # SUP 6.03 Upper HN GLU- 60 - HA ALA 61 4.35 19 0.24 0.36 +++++++++++++ +*++++ # peak 2256 # SUP 4.81 HN GLN 105 - HA ARG+ 108 # SUP 2.13 HN GLN 105 - HA GLN 107 # SUP 1.72 Upper QD1 LEU 62 - QG1 VAL 88 3.67 20 0.23 0.30 ++++++++++++++*+++++ # peak 2270 # SUP 2.25 Upper QD1 LEU 62 - HB2 PHE 92 4.88 6 0.06 0.17 + + *+ + + # peak 2277 # SUP 3.06 QD1 LEU 62 - HD2 ARG+ 66 # SUP 1.64 Upper HN GLN 59 - HB2 LEU 62 5.00 20 0.35 0.44 ++++++++++++++*+++++ # peak 2295 # SUP 3.41 HB2 LEU 62 - HN ALA 116 # SUP 1.50 HB2 LEU 62 - HN LEU 89 # SUP 0.75 Upper HN LEU 62 - HG LEU 62 3.62 20 0.50 0.53 ++++*+++++++++++++++ # peak 2300 # SUP 8.07 Upper QD2 LEU 62 - HN ALA 63 4.19 15 0.12 0.19 +++ + + + +++++++*+ # peak 2311 # SUP 6.99 QD2 LEU 62 - HN ALA 117 # SUP 3.84 QD2 LEU 62 - HN GLU- 90 # SUP 2.05 Upper QD2 LEU 62 - HN ALA 115 4.93 14 0.10 0.15 + *++++++++ + ++ + # peak 2312 # SUP 4.14 QD2 LEU 62 - HN GLN 91 # SUP 2.73 Upper QD2 LEU 62 - HN ALA 116 4.14 14 0.12 0.19 ++ + +++ *++++++ + # peak 2314 # SUP 6.21 QD2 LEU 62 - HN LEU 89 # SUP 3.50 HN GLN 59 - QD2 LEU 62 # SUP 4.70 Upper HA ALA 61 - HB2 GLN 64 4.01 16 0.22 0.42 ++++++ *++++++ ++ + # peak 2330 # SUP 3.23 Upper HA ALA 61 - HB3 GLN 64 3.67 20 0.59 0.68 +++++++++++++++*++++ # peak 2332 # SUP 0.02 HB2 GLU- 60 - HA ALA 61 # SUP 0.02 HB THR 56 - HB2 GLU- 60 # SUP 0.02 HB THR 56 - HB3 GLN 64 # SUP 0.02 Upper QD2 LEU 65 - HB3 PHE 92 4.05 8 0.08 0.20 + ++ * + + + + # peak 2360 # SUP 6.04 QD2 LEU 65 - HB2 PHE 92 # SUP 6.53 QD2 LEU 65 - HD2 ARG+ 66 # SUP 4.70 HB2 CYS 49 - QD2 LEU 65 # SUP 2.23 Upper HA LEU 62 - QD2 LEU 65 3.94 18 0.15 0.20 +++++ ++++ +++++++*+ # peak 2369 # SUP 9.04 QD2 LEU 65 - HA ARG+ 66 # SUP 5.53 Upper QD2 LEU 62 - QD2 LEU 65 3.65 18 0.14 0.18 ++++*+++++ ++++ ++++ # peak 2374 # SUP 9.25 Upper HN GLN 64 - HB3 LEU 65 5.09 19 0.20 0.26 ++++++++*+ +++++++++ # peak 2390 # SUP 8.72 HN LEU 62 - HB3 LEU 65 # SUP 5.30 HB3 LEU 65 - HN LEU 93 # SUP 2.36 Upper QD2 LEU 65 - QD PHE 92 3.97 16 0.15 0.32 ++++++++* ++++ +++ # peak 2402 # SUP 5.70 Upper QG ARG+ 66 - QG2 VAL 88 4.03 8 0.08 0.20 ++ ++ + * ++ # peak 2411 # SUP 4.63 Upper QG ARG+ 66 - QG1 VAL 88 4.41 6 0.07 0.18 + ++* + + # peak 2412 # SUP 4.94 Upper HE22 GLN 64 - HD3 ARG+ 66 5.26 20 0.39 0.59 ++++++++++*+++++++++ # peak 2433 # SUP 0.41 Upper HG2 GLU- 67 - HG2 GLN 71 4.07 20 0.37 0.61 ++*+++++++++++++++++ # peak 2455 # SUP 4.91 HG2 GLN 64 - HG2 GLU- 67 # SUP 3.15 Upper QG ARG+ 66 - HG2 GLU- 67 4.43 16 0.19 0.35 + ++*+++ +++++ ++++ # peak 2456 # SUP 5.44 Upper QG ARG+ 66 - HG3 GLU- 67 4.79 20 0.42 0.53 ++++++++++++++++*+++ # peak 2459 # SUP 0.02 QB ALA 63 - HG3 GLU- 67 # SUP 0.02 HG3 GLU- 67 - QG ARG+ 74 # SUP 0.02 Upper QB GLU- 67 - QD2 LEU 68 3.89 20 0.37 0.60 ++++++++++++*+++++++ # peak 2463 # SUP 0.02 HB3 GLN 64 - QD2 LEU 68 # SUP 0.02 HG LEU 65 - QB GLU- 67 # SUP 0.02 HB3 GLN 64 - HG LEU 65 # SUP 0.02 HB2 GLU- 60 - QG2 VAL 119 # SUP 0.02 Upper HN GLU- 67 - HG3 GLU- 67 3.93 17 0.19 0.30 ++*+++ +++++++ +++ + # peak 2468 # SUP 7.67 Upper HG2 GLU- 67 - HE22 GLN 71 4.27 15 0.13 0.21 + +++* ++++ ++++++ # peak 2471 # SUP 4.77 Upper HA GLU- 67 - HN GLN 71 4.17 17 0.26 0.44 ++++ +++* ++++ +++++ # peak 2481 # SUP 4.23 Upper HA LEU 65 - QD1 LEU 68 3.61 8 0.08 0.30 + + + +*+ ++ # peak 2485 # SUP 0.77 Upper HG2 GLN 64 - QD1 LEU 68 4.56 6 0.05 0.20 +* ++++ # peak 2497 # SUP 3.10 QD1 LEU 68 - HG2 GLN 71 # SUP 2.45 Upper HG3 GLN 64 - QD1 LEU 68 4.58 10 0.14 0.34 ++* + + + + ++ + # peak 2499 # SUP 2.27 QD1 LEU 68 - HB3 CYS 69 # SUP 3.54 Upper QB ALA 43 - QD2 LEU 68 3.25 18 0.18 0.38 ++ *+++++++++++++++ # peak 2504 # SUP 1.62 QG ARG+ 66 - QD2 LEU 68 # SUP 2.74 Upper HB3 PHE 47 - QD2 LEU 68 4.28 11 0.13 0.28 + + * + +++ ++++ # peak 2508 # SUP 6.82 Upper HN PHE 50 - QD1 LEU 68 4.25 11 0.15 0.32 + * + + +++ ++++ # peak 2509 # SUP 2.10 Upper HN PHE 47 - QD1 LEU 68 4.46 8 0.07 0.18 + + + + * + ++ # peak 2512 # SUP 4.49 HE21 GLN 64 - QD1 LEU 68 # SUP 2.92 Upper HN GLN 64 - QD1 LEU 68 5.12 19 0.13 0.18 +++++++++ ++++*+++++ # peak 2513 # SUP 2.42 Upper HN GLU- 67 - HG LEU 68 5.10 11 0.22 0.50 + + + + +++ ++*+ # peak 2527 # SUP 4.85 QE PHE 47 - HG LEU 68 # SUP 3.19 Upper QE PHE 47 - QD2 LEU 68 4.28 20 0.40 0.62 ++++*+++++++++++++++ # peak 2531 # SUP 8.27 QD2 LEU 68 - HN TRP 72 # SUP 2.96 HN GLU- 67 - QD2 LEU 68 # SUP 6.45 Upper HN LEU 68 - QD2 LEU 68 3.69 9 0.16 0.44 + ++ * + ++++ # peak 2534 # SUP 8.17 Upper QD PHE 47 - HB3 CYS 69 4.86 13 0.22 0.44 +++* +++ +++ ++ + # peak 2542 # SUP 5.38 Upper QD PHE 47 - HB2 CYS 69 4.74 7 0.10 0.46 + + ++++ * # peak 2547 # SUP 5.29 Upper QE PHE 47 - HB3 CYS 69 4.46 8 0.07 0.18 +++ + + +*+ # peak 2549 # SUP 4.90 HN GLU- 67 - HB3 CYS 69 # SUP 4.84 Upper HB2 CYS 69 - HB3 LEU 73 4.18 17 0.51 1.37 ++++*+++++++++++ + # peak 2564 # SUP 2.72 Upper HD2 ARG+ 70 - QD1 LEU 84 4.26 20 0.25 0.41 ++++++++++++*+++++++ # peak 2570 # SUP 5.63 Upper HG3 ARG+ 70 - QD1 LEU 84 3.74 13 0.14 0.33 ++* + + +++++ +++ # peak 2572 # SUP 5.19 HG3 ARG+ 70 - HB3 LEU 73 # SUP 5.00 Upper QB ARG+ 70 - QD1 LEU 84 3.78 11 0.14 0.35 + + +++* ++ + ++ # peak 2573 # SUP 5.72 QB ARG+ 70 - HB3 LEU 73 # SUP 4.89 Upper QB ARG+ 70 - HG2 ARG+ 70 2.40 20 0.16 0.17 +++++++++++*++++++++ # peak 2581 # SUP 6.00 Upper HD3 ARG+ 70 - HD2 PRO 75 4.71 17 0.16 0.33 +++ +++ *++++++++++ # peak 2590 # SUP 3.62 HD3 ARG+ 70 - HA GLN 71 # SUP 4.44 Upper HD2 ARG+ 70 - HD2 PRO 75 4.40 20 0.53 0.65 +++++++++*++++++++++ # peak 2592 # SUP 2.24 HD2 ARG+ 70 - HA GLN 71 # SUP 4.23 Upper HN ARG+ 66 - HD3 ARG+ 70 5.19 18 0.19 0.38 +++++ ++++++ +++*+++ # peak 2598 # SUP 2.27 Upper HN ARG+ 66 - HD2 ARG+ 70 5.30 16 0.17 0.29 *+++ ++++ +++++++ + # peak 2600 # SUP 2.28 Upper HB3 TRP 72 - HN ARG+ 74 5.03 6 0.06 0.15 ++ + * + + # peak 2642 # SUP 5.28 HN GLN 71 - HB3 TRP 72 # SUP 5.18 Upper HA ARG+ 74 - QD ARG+ 74 3.99 14 0.12 0.21 +++*+ + + ++++ +++ # peak 2653 # SUP 4.23 Upper HN TRP 72 - HA ARG+ 74 4.56 13 0.11 0.22 ++ ++++ +*+ +++ + # peak 2671 # SUP 1.95 Upper HB3 ARG+ 74 - HD3 PRO 75 3.57 20 0.43 0.54 +++++++++*++++++++++ # peak 2677 # SUP 7.40 HD3 PRO 75 - HG LEU 84 # SUP 0.97 Upper HD2 PRO 75 - QD1 LEU 84 3.98 19 0.23 0.43 +++*+++ ++++++++++++ # peak 2683 # SUP 3.63 HB3 LEU 73 - HD2 PRO 75 # SUP 3.39 Upper QB PRO 75 - HB2 LYS+ 80 2.93 15 0.17 0.35 ++++++++++++ +* + # peak 2696 # SUP 2.25 Upper HN LEU 73 - HD3 PRO 75 4.84 20 0.34 0.51 +++++++++++++++++*++ # peak 2703 # SUP 2.82 Upper HN ARG+ 74 - HD2 PRO 75 3.93 6 0.08 0.19 * ++ + + + # peak 2706 # SUP 5.43 Upper HB2 PRO 97 - QD1 ILE 100 4.30 19 0.40 0.49 +++++ +++++++++++++* # peak 2727 # SUP 4.03 Upper QD1 ILE 100 - QD ARG+ 123 3.66 7 0.07 0.18 + * ++ ++ + # peak 2729 # SUP 3.57 Upper HA GLU- 76 - HG2 GLU- 76 3.35 20 0.21 0.23 ++++++++++++*+++++++ # peak 2744 # SUP 4.90 Upper QG1 VAL 77 - HN ARG+ 78 3.78 20 0.42 0.44 ++++++++++++++*+++++ # peak 2764 # SUP 9.08 HN LEU 84 - QG1 VAL 88 # SUP 2.51 Upper QG2 VAL 77 - HN SER 79 5.22 7 0.08 0.16 + +++ + * + # peak 2766 # SUP 6.01 Upper HB2 ARG+ 78 - HD2 ARG+ 78 3.58 8 0.10 0.25 ++ ++ +*+ + # peak 2807 # SUP 7.31 Upper HD3 ARG+ 78 - HA MET 83 5.06 11 0.13 0.54 +++*++ + + ++ + # peak 2812 # SUP 0.02 Upper HB2 ARG+ 78 - HG2 ARG+ 78 2.71 20 0.19 0.31 +++*++++++++++++++++ # peak 2816 # SUP 8.04 Upper HG2 ARG+ 78 - HN SER 79 4.29 7 0.08 0.14 + ++ + + * + # peak 2830 # SUP 9.18 Upper HN VAL 77 - HG3 ARG+ 78 5.29 17 0.31 0.44 ++ +++*+++++ ++++++ # peak 2832 # SUP 7.28 Upper HG3 LYS+ 80 - HE3 LYS+ 80 3.93 6 0.04 0.13 +*++ + + # peak 2865 # SUP 7.75 Upper HB2 LYS+ 80 - HE2 LYS+ 80 4.04 14 0.09 0.15 ++++ +++++*+ ++ + # peak 2868 # SUP 8.43 Upper HA GLU- 81 - HG2 GLU- 81 3.47 13 0.11 0.19 ++ ++ ++ ++* ++ ++ # peak 2906 # SUP 4.64 Upper HN GLU- 81 - HG2 GLU- 81 3.98 13 0.15 0.31 ++ ++ ++ +++ +* ++ # peak 2912 # SUP 7.50 Upper HN GLU- 81 - HG3 GLU- 81 4.13 13 0.17 0.28 ++ ++ *+ +++ ++ ++ # peak 2913 # SUP 7.58 Upper HA GLU- 81 - HN LEU 84 4.00 18 0.23 0.36 ++++*+++ ++++++++ ++ # peak 2917 # SUP 3.35 Upper QD2 LEU 73 - QB LEU 84 3.91 12 0.28 0.86 ++ ++++ +++*+ + # peak 2938 # SUP 8.52 Upper QD1 LEU 73 - QB LEU 84 4.19 13 0.30 1.02 + + +++ + ++++*++ # peak 2939 # SUP 6.49 HB3 LEU 73 - QB LEU 84 # SUP 8.04 Upper QD1 LEU 73 - HA MET 83 4.43 10 0.21 0.47 ++ ++++ +*+ + # peak 2972 # SUP 7.43 HB3 LEU 73 - HA MET 83 # SUP 8.61 Upper HB3 MET 83 - HA LEU 84 4.35 9 0.09 0.17 + +*+ ++ +++ # peak 2990 # SUP 4.91 HA LYS+ 80 - HB3 MET 83 # SUP 3.62 Upper HB2 MET 83 - QB LEU 84 3.92 14 0.20 0.39 ++ +*+ ++ +++ ++ ++ # peak 3000 # SUP 7.07 HG3 GLU- 81 - QB LEU 84 # SUP 1.10 Upper HA PRO 75 - QD1 LEU 84 3.78 16 0.23 0.40 +++++++ +++++ ++ * + # peak 3007 # SUP 5.01 Upper QB LEU 84 - HN LEU 86 3.71 20 0.48 0.56 ++*+++++++++++++++++ # peak 3009 # SUP 0.02 HZ PHE 47 - QB LEU 84 # SUP 0.02 Upper QB LEU 84 - HN LEU 87 4.15 20 0.50 0.62 ++++++++*+++++++++++ # peak 3011 # SUP 5.28 Upper HG LEU 84 - HN GLU- 85 3.97 8 0.42 1.09 + +++ + + *+ # peak 3021 # SUP 6.28 Upper HN LEU 84 - HG LEU 84 3.41 8 0.07 0.26 + +++ + + +* # peak 3022 # SUP 6.41 Upper QD1 LEU 84 - HN LEU 86 4.38 20 0.25 0.44 ++++++++*+++++++++++ # peak 3023 # SUP 3.35 HD1 TRP 72 - QD1 LEU 84 # SUP 2.30 Upper QD1 LEU 84 - HN GLU- 85 3.90 14 0.19 0.32 +++++ ++ ++ *+ +++ # peak 3024 # SUP 9.25 Upper HG2 GLU- 81 - QD1 LEU 84 4.13 20 0.41 0.49 ++++++++++++++++++*+ # peak 3029 # SUP 0.02 HG2 GLU- 85 - QD1 LEU 87 # SUP 0.02 QD1 LEU 84 - HG2 GLU- 85 # SUP 0.02 HG2 GLU- 81 - QD1 LEU 87 # SUP 0.02 HG2 GLU- 81 - QD2 LEU 89 # SUP 0.02 QD1 LEU 65 - HG2 GLU- 81 # SUP 0.02 Upper QB GLU- 85 - QG1 VAL 88 4.39 7 0.06 0.21 + + + * + ++ # peak 3033 # SUP 1.39 Upper HB2 SER 79 - HG2 GLU- 81 4.62 8 0.29 0.78 ++ + + * + ++ # peak 3034 # SUP 1.56 HB2 SER 79 - HG2 GLU- 85 # SUP 0.27 HA SER 79 - HG2 GLU- 81 # SUP 2.20 Upper HG3 GLU- 85 - QD1 LEU 86 3.87 20 0.36 0.53 +++++++++++++++++*++ # peak 3057 # SUP 3.96 Upper QD2 LEU 73 - HG LEU 86 4.22 12 0.29 0.74 ++ ++++ * +++++ # peak 3066 # SUP 5.18 Upper HN LEU 86 - HG LEU 86 3.37 11 0.31 0.65 ++ ++*+ + ++ ++ # peak 3075 # SUP 7.76 Upper HG LEU 86 - HN LEU 87 4.27 16 0.48 0.82 +++ + ++++++*+ ++ ++ # peak 3076 # SUP 8.51 Upper HZ2 TRP 72 - QD1 LEU 86 4.45 20 0.51 0.59 ++++++++*+++++++++++ # peak 3081 # SUP 4.98 Upper HA LEU 86 - HN LEU 89 4.22 12 0.10 0.21 +++ ++*++ + + ++ # peak 3088 # SUP 3.22 Upper QD2 LEU 87 - HN GLU- 90 4.75 19 0.21 0.31 +++++ +++++++++*++++ # peak 3092 # SUP 1.84 Upper QD1 LEU 73 - QD1 LEU 87 2.80 9 0.17 0.46 + + ++++*++ # peak 3115 # SUP 10.00 Upper QD1 LEU 73 - HB2 LEU 87 4.99 9 0.13 0.32 + + +++++*+ # peak 3130 # SUP 4.37 Upper HA LEU 84 - HB2 LEU 87 4.22 13 0.14 0.26 ++ +*++ +++++++ # peak 3131 # SUP 5.61 Upper QB LEU 84 - HA VAL 88 4.24 20 0.37 0.42 +++++++*++++++++++++ # peak 3138 # SUP 2.77 HA VAL 88 - HG LEU 89 # SUP 4.93 Upper QD2 LEU 62 - QG2 VAL 88 3.61 9 0.08 0.22 + + +*+++++ # peak 3148 # SUP 3.00 QD1 LEU 73 - QG2 VAL 88 # SUP 2.60 Upper QG2 VAL 88 - HG2 PRO 112 3.39 20 0.39 0.47 +++++++++++*++++++++ # peak 3149 # SUP 4.07 Upper HA CYS 69 - QG2 VAL 88 3.86 11 0.16 0.52 ++ + + + *+ ++++ # peak 3150 # SUP 2.50 HD2 ARG+ 66 - QG2 VAL 88 # SUP 3.00 QG2 VAL 88 - HB2 PHE 92 # SUP 1.36 Upper HA GLU- 85 - QG2 VAL 88 3.51 7 0.09 0.37 + + * + ++ + # peak 3151 # SUP 3.09 Upper QD PHE 47 - QG2 VAL 88 3.99 20 0.45 0.71 +++*++++++++++++++++ # peak 3165 # SUP 1.91 Upper HN VAL 88 - QG1 VAL 88 3.56 20 0.15 0.15 ++++++++++++++++++*+ # peak 3167 # SUP 6.80 Upper QD1 LEU 89 - HN SER 111 4.10 9 0.09 0.24 ++ +++ + + +* # peak 3194 # SUP 5.02 Upper HN LEU 89 - QD1 LEU 89 4.00 7 0.11 0.24 + +*+ + ++ # peak 3196 # SUP 7.43 Upper HN LEU 89 - QD2 LEU 89 3.78 17 0.14 0.28 ++++++ + +++ +++*+++ # peak 3198 # SUP 7.32 QD2 LEU 89 - HN ALA 116 # SUP 1.50 Upper QD1 LEU 65 - HA GLN 91 4.38 20 0.24 0.36 +++++++++++++++++++* # peak 3219 # SUP 5.03 Upper HG2 GLN 91 - HA2 GLY 94 5.20 12 0.10 0.19 ++ + ++++*+++ + # peak 3222 # SUP 1.38 HG2 GLN 91 - HA1 GLY 94 # SUP 0.96 HA LEU 62 - HG2 GLN 91 # SUP 0.52 HG2 GLN 91 - HA LEU 93 # SUP 1.11 Upper QD PHE 50 - HA PHE 92 4.19 7 0.08 0.14 + + *++ + + # peak 3240 # SUP 0.75 Upper QD1 LEU 93 - HG3 PRO 109 3.32 7 0.09 0.23 + ++ + * + + # peak 3270 # SUP 3.56 Upper QD1 LEU 93 - HG2 GLN 101 3.65 9 0.11 0.29 +++ + * ++ ++ # peak 3273 # SUP 1.49 QD1 LEU 93 - QG GLN 105 # SUP 3.21 Upper QD1 LEU 93 - HA GLN 105 3.63 8 0.10 0.35 + + +++ + * + # peak 3279 # SUP 3.98 QD1 LEU 93 - HA PRO 112 # SUP 1.64 Upper HN LEU 93 - HG LEU 93 3.57 8 0.25 0.69 ++ + * ++ + + # peak 3285 # SUP 8.90 Upper HG LEU 93 - HN GLY 94 4.50 6 0.04 0.14 ++ + + + * # peak 3286 # SUP 7.48 QG PRO 75 - HN VAL 77 # SUP 3.26 Upper QD2 LEU 93 - HN GLN 105 4.61 14 0.18 0.37 +*+++ + ++ +++ +++ # peak 3295 # SUP 3.07 Upper QD1 LEU 93 - HN GLY 94 4.42 20 0.30 0.40 ++++++*+++++++++++++ # peak 3298 # SUP 7.25 Upper QD1 LEU 93 - HN VAL 104 4.82 17 0.18 0.32 ++++ ++++++*++++++ # peak 3299 # SUP 2.75 QD1 LEU 93 - HN ALA 115 # SUP 0.57 Upper HA2 GLY 94 - HE22 GLN 101 4.32 20 0.33 0.47 +++++++++++++*++++++ # peak 3302 # SUP 3.46 Upper HN LEU 93 - HA2 GLY 94 4.74 20 0.23 0.32 ++++++++++++++++++*+ # peak 3305 # SUP 5.93 Upper QD2 LEU 96 - HN VAL 119 5.04 20 0.33 0.41 +++++++*++++++++++++ # peak 3351 # SUP 3.87 HN GLN 91 - QD2 LEU 96 # SUP 0.87 Upper QD1 LEU 96 - HN GLN 105 4.80 11 0.10 0.21 + ++ ++++ * ++ + # peak 3359 # SUP 3.00 Upper HB2 PRO 97 - HB ILE 100 3.93 19 0.29 0.43 +++++ +++++++++*++++ # peak 3393 # SUP 7.27 Upper HB2 PRO 97 - QD1 ILE 100 3.99 19 0.44 0.53 +++++ +++++++++*++++ # peak 3396 # SUP 4.03 HB2 PRO 97 - QG2 ILE 100 # SUP 7.19 Upper HA PRO 98 - HE21 GLN 101 4.73 10 0.11 0.20 + +*+ + ++ ++ + # peak 3436 # SUP 4.26 Upper HA PRO 98 - HN GLN 101 3.86 17 0.21 0.32 +++++*+++++ +++ +++ # peak 3438 # SUP 5.38 Upper HN ARG+ 103 - HB VAL 104 4.68 19 0.21 0.49 +++ +++++++++*++++++ # peak 3442 # SUP 6.05 HB3 PRO 98 - HN ILE 100 # SUP 4.65 Upper HA ILE 100 - HB2 ARG+ 103 3.81 14 0.16 0.36 +++ ++ +++++ + ++* # peak 3455 # SUP 3.78 HA ILE 100 - HB VAL 104 # SUP 2.87 HA ILE 100 - HB3 GLN 101 # SUP 7.10 HA ILE 100 - QB ARG+ 123 # SUP 1.37 Upper QD1 LEU 96 - HG13 ILE 100 4.97 20 0.33 0.39 +++++++*++++++++++++ # peak 3470 # SUP 9.01 Upper HA ILE 100 - HG12 ILE 100 3.74 12 0.10 0.14 +* ++ ++++ + + + + # peak 3482 # SUP 6.57 Upper QD TYR 52 - QD1 ILE 100 4.09 19 0.40 0.56 +++++ ++++++++*+++++ # peak 3486 # SUP 1.24 Upper QD1 ILE 100 - HN GLN 101 4.28 19 0.29 0.35 +++++ +++++++++++++* # peak 3489 # SUP 9.19 Upper HG12 ILE 100 - HN GLN 101 4.23 20 0.35 0.79 +++++*++++++++++++++ # peak 3493 # SUP 8.63 Upper HB3 GLN 101 - HG2 GLN 101 2.83 17 0.19 0.23 ++++++*++++ +++ +++ # peak 3511 # SUP 7.36 Upper QD1 LEU 96 - HB3 GLN 101 4.49 14 0.12 0.22 ++ + ++++ ++ +++ +* # peak 3513 # SUP 10.00 Upper HN LEU 96 - HA GLN 101 5.17 17 0.22 0.52 ++++++ ++++++ ++++* # peak 3521 # SUP 8.72 Upper HN ILE 100 - HB2 GLN 101 3.90 17 0.35 0.43 ++++++++*++ +++ +++ # peak 3532 # SUP 7.43 HB2 GLN 101 - HN ARG+ 103 # SUP 5.32 Upper QD ARG+ 103 - QD1 LEU 122 3.03 7 0.07 0.20 + ++ ++ + * # peak 3546 # SUP 3.77 QD ARG+ 103 - QD2 LEU 122 # SUP 4.62 QG2 ILE 100 - QD ARG+ 103 # SUP 2.87 Upper QB ALA 102 - HA ARG+ 103 3.72 17 0.17 0.19 ++++++++*++ +++ +++ # peak 3558 # SUP 5.43 Upper QD ARG+ 103 - HN VAL 104 4.25 19 0.30 0.56 +++++++++++++*+++++ # peak 3561 # SUP 6.55 Upper HN ARG+ 103 - HB2 ARG+ 103 3.43 7 0.08 0.14 + ++ ++ + * # peak 3568 # SUP 7.78 Upper HN ARG+ 103 - HA VAL 104 4.94 20 0.21 0.24 ++++++++++++++*+++++ # peak 3572 # SUP 6.61 Upper HB VAL 104 - HN GLN 105 3.77 20 0.26 0.35 ++++*+++++++++++++++ # peak 3577 # SUP 5.00 Upper HN VAL 104 - QB GLN 105 4.06 19 0.33 0.45 +++++++++++++++++*+ # peak 3604 # SUP 3.97 Upper HN GLN 105 - QG GLN 105 3.50 18 0.18 0.26 ++++++*++++ +++ ++++ # peak 3605 # SUP 5.63 Upper QG GLN 105 - QA GLY 106 4.75 18 0.28 0.58 ++++ + ++++*++++++++ # peak 3606 # SUP 2.95 Upper QA GLY 121 - HB3 LEU 122 5.11 20 0.38 0.45 +++++++++++++++++*++ # peak 3608 # SUP 4.73 QA GLY 106 - HB3 LEU 122 # SUP 0.28 Upper HG3 GLN 64 - HE21 GLN 64 3.64 15 0.24 0.39 ++ +++++ +++++ +*+ # peak 3627 # SUP 5.65 Upper QQG VAL 104 - QG ARG+ 108 3.71 20 0.38 0.69 +++++++++++++++*++++ # peak 3629 # SUP 5.17 Upper QQG VAL 104 - HD2 ARG+ 108 3.07 15 0.20 0.38 +++++ ++*++ ++ +++ # peak 3639 # SUP 5.17 Upper QQG VAL 104 - HD3 ARG+ 108 3.54 11 0.11 0.18 + + ++ +*+++ ++ # peak 3640 # SUP 5.56 Upper HB3 ARG+ 108 - HD3 ARG+ 108 3.60 15 0.12 0.20 +++++ ++++* ++ +++ # peak 3641 # SUP 4.00 Upper HB2 ARG+ 108 - HD2 ARG+ 108 3.48 8 0.10 0.15 + + + + * +++ # peak 3644 # SUP 4.31 Upper HA ALA 61 - HN LEU 65 4.53 7 0.08 0.20 ++ + + +* + # peak 3665 # SUP 4.63 Upper HA PRO 109 - HN GLY 110 3.16 20 0.38 0.38 +++++++++*++++++++++ # peak 3693 # SUP 7.14 Upper HA PRO 109 - HA2 GLY 110 4.00 20 0.50 0.52 +++++++++++++*++++++ # peak 3711 # SUP 5.80 Upper HB2 LEU 89 - HA PRO 112 4.65 17 0.34 0.56 +++++ +++++ ++ ++*++ # peak 3741 # SUP 2.87 HA PRO 112 - HG3 GLU- 114 # SUP 3.49 Upper QD1 LEU 62 - HG3 PRO 112 4.37 20 0.37 0.49 +*++++++++++++++++++ # peak 3748 # SUP 7.00 Upper QG2 VAL 88 - HG3 PRO 112 4.10 14 0.14 0.20 +++ +++* + + +++++ # peak 3778 # SUP 2.96 Upper QD1 LEU 65 - HG2 PRO 112 4.39 13 0.11 0.24 +++++ ++++ * ++ + # peak 3790 # SUP 1.84 Upper QD1 LEU 62 - HB3 PRO 112 4.02 20 0.36 0.44 +*++++++++++++++++++ # peak 3791 # SUP 6.97 Upper HN LEU 89 - HG3 PRO 112 4.47 19 0.16 0.23 +++ +++++++++*++++++ # peak 3813 # SUP 4.81 HG3 PRO 112 - HN ALA 116 # SUP 1.86 Upper HG2 GLU- 113 - HN GLU- 114 4.16 20 0.18 0.28 ++++++*+++++++++++++ # peak 3817 # SUP 6.22 Upper HG3 GLU- 113 - QB ALA 116 4.32 14 0.12 0.22 ++ + ++++*+++++ + # peak 3839 # SUP 2.25 Upper HB2 GLU- 113 - HG3 GLU- 113 2.84 20 0.20 0.22 ++++++++++++++*+++++ # peak 3851 # SUP 4.67 Upper HA PRO 109 - QB GLU- 114 4.07 16 0.13 0.21 ++++++++ + *+ +++++ # peak 3856 # SUP 5.37 Upper HN GLU- 114 - HG3 GLU- 114 3.65 8 0.10 0.15 + + ++ +*++ # peak 3864 # SUP 6.38 HG3 GLU- 114 - HN LEU 118 # SUP 2.58 Upper HN GLU- 113 - HG3 GLU- 114 4.50 19 0.42 0.51 ++++++*+++++++ +++++ # peak 3866 # SUP 6.91 HN GLY 110 - HG3 GLU- 114 # SUP 5.11 Upper HA GLU- 114 - HN ALA 116 3.46 20 0.44 0.48 +++++++++++++++++++* # peak 3874 # SUP 0.02 Upper HB2 LEU 118 - HN GLY 121 4.54 19 0.28 0.33 +++++++++++++++++ +* # peak 3907 # SUP 3.03 HN ALA 115 - HB2 LEU 118 # SUP 1.92 HN VAL 104 - HB2 LEU 118 # SUP 0.93 Upper HE22 GLN 107 - QD2 LEU 118 4.43 6 0.14 0.56 + + + + +* # peak 3914 # SUP 3.79 Upper HE21 GLN 107 - QD2 LEU 118 4.25 9 0.08 0.20 + +++ + * ++ + # peak 3915 # SUP 0.02 HN GLN 107 - QD2 LEU 118 # SUP 0.02 HN SER 111 - QD2 LEU 118 # SUP 0.02 Upper HA PRO 109 - QD1 LEU 118 3.95 18 0.24 0.39 *++++++++++ + ++++++ # peak 3924 # SUP 3.39 Upper QB GLN 107 - QD2 LEU 118 3.39 7 0.13 0.55 + + * + ++ + # peak 3933 # SUP 3.31 Upper QB GLN 107 - QD1 LEU 118 3.24 8 0.17 0.68 + + + *+ ++ + # peak 3935 # SUP 3.05 Upper HA VAL 104 - QD2 LEU 118 3.80 20 0.35 0.46 ++++++++++++++*+++++ # peak 3938 # SUP 1.49 HA2 GLY 110 - QD2 LEU 118 # SUP 3.24 HA GLU- 113 - QD2 LEU 118 # SUP 3.13 Upper HD2 PRO 109 - QD2 LEU 118 4.16 18 0.18 0.38 ++++++++ +++++++++* # peak 3939 # SUP 6.27 Upper HG LEU 96 - HA VAL 119 3.78 20 0.27 0.49 +++++++*++++++++++++ # peak 3944 # SUP 2.96 HB3 ARG+ 103 - HA VAL 119 # SUP 0.02 Upper HG LEU 96 - QG1 VAL 119 3.28 16 0.33 0.56 ++ ++ ++++ +++*++ ++ # peak 3952 # SUP 2.96 QG1 VAL 119 - HB2 LEU 122 # SUP 2.96 Upper HN VAL 119 - HB VAL 119 3.27 18 0.23 0.26 +++++++ + +++++*++++ # peak 3967 # SUP 5.91 Upper HB VAL 119 - HN ASP- 120 3.62 18 0.22 0.34 +++++*+ + ++++++++++ # peak 3968 # SUP 6.08 Upper QG1 VAL 119 - HN ASP- 120 3.77 18 0.18 0.36 +++++ +*+++++++++ ++ # peak 3970 # SUP 6.06 Upper QG2 VAL 119 - HN LEU 122 4.81 15 0.17 0.31 ++++ ++++ ++++* ++ # peak 3978 # SUP 5.75 Upper HA LEU 122 - HN ARG+ 123 3.40 20 0.23 0.24 ++++++++++++++++*+++ # peak 3985 # SUP 7.06 Upper QA GLY 121 - HG LEU 122 4.22 19 0.16 0.25 +++++*+++++++++++ ++ # peak 4003 # SUP 4.91 Upper HA LEU 118 - HG LEU 122 4.27 19 0.14 0.21 ++++++++++++*++++ ++ # peak 4004 # SUP 2.45 Upper HA ASP- 120 - HG2 ARG+ 123 4.14 14 0.19 0.35 ++++ ++++ + *++++ # peak 4035 # SUP 3.24 Upper QD1 ILE 100 - QB ARG+ 123 3.20 20 0.25 0.62 +++++*++++++++++++++ # peak 4039 # SUP 3.33 QD2 LEU 122 - QB ARG+ 123 # SUP 4.64 Upper HN ARG+ 123 - HG2 ARG+ 123 3.79 7 0.09 0.33 + + ++ + +* # peak 4044 # SUP 6.48 HG2 ARG+ 103 - HN ARG+ 123 # SUP 0.83 Upper QD2 LEU 96 - HB3 GLN 101 5.21 20 0.34 0.71 +++++++++++++++++++* # peak 4064 # SUP 9.06 Upper HA PRO 98 - HG2 GLN 101 3.61 18 0.27 0.47 ++++++++++ +*+++++ + # peak 4095 # SUP 4.01 HA ALA 102 - QG GLN 105 # SUP 5.54 HG2 GLN 101 - HA ALA 102 # SUP 4.80 Upper HN LEU 96 - HG3 GLN 101 5.03 17 0.30 0.43 ++++++*++++ +++ +++ # peak 4101 # SUP 6.89 Upper HG3 GLN 101 - HN ARG+ 103 4.83 17 0.36 0.49 ++*++++++++ +++ +++ # peak 4102 # SUP 5.38 HN ILE 100 - HG3 GLN 101 # SUP 6.63 Upper HG2 GLN 101 - HN ALA 102 4.18 15 0.13 0.23 +*++ +++++++ ++++ # peak 4108 # SUP 7.93 QG GLN 105 - HN GLY 106 # SUP 4.94 Upper QD TYR 52 - HB THR 56 4.15 20 0.28 0.35 ++++++++++++++*+++++ # peak 44 # SUP 4.62 QD TYR 52 - HA THR 56 # SUP 3.73 QD TYR 52 - HA ALA 55 # SUP 2.25 Upper QE TYR 52 - HA THR 56 4.23 20 0.51 0.56 ++++++++++++++*+++++ # peak 47 # SUP 0.02 QE TYR 52 - HA ALA 55 # SUP 0.02 QE TYR 52 - HB THR 56 # SUP 0.02 Upper HN ARG+ 44 - HD1 TRP 72 4.69 19 0.41 0.59 +++ ++++++++++++*+++ # peak 54 # SUP 3.23 Upper QE TYR 52 - HN ILE 100 4.69 20 0.62 0.70 ++++++++++++++*+++++ # peak 56 # SUP 2.20 Upper QE PHE 50 - QD TYR 52 3.92 19 0.27 0.39 +++++*++++ +++++++++ # peak 60 # SUP 3.71 Upper QE PHE 50 - HN LEU 68 5.05 19 0.31 0.72 ++++++++++*+++++++ + # 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 5.31 16 0.17 0.37 +++* +++ +++ ++++++ # peak 86 # SUP 2.96 Upper QD PHE 47 - HN ARG+ 70 5.31 14 0.18 0.35 +++ ++++++ *+++ + # peak 97 # SUP 3.61 Upper HA LEU 45 - QD PHE 47 4.81 19 0.28 0.41 +*++++++++++++++++ + # peak 103 # SUP 2.60 QD PHE 47 - HA ARG+ 66 # SUP 1.39 Upper HZ2 TRP 72 - HA LEU 87 5.02 20 0.38 0.53 +++++++++++++++++*++ # peak 121 # SUP 4.51 Upper HG2 GLU- 41 - HZ2 TRP 72 5.05 20 0.29 0.41 ++++++++++*+++++++++ # peak 189 # SUP 0.84 HG2 PRO 40 - HZ2 TRP 72 # SUP 0.57 Upper HZ2 TRP 72 - HB3 LEU 86 4.44 20 0.40 0.57 +++++++++++*++++++++ # peak 191 # SUP 5.84 HZ2 TRP 72 - HB3 LEU 73 # SUP 7.98 Upper HZ2 TRP 72 - HB3 LEU 73 4.64 19 0.18 0.22 ++++++++*++++++++ ++ # peak 194 # SUP 7.98 HZ2 TRP 72 - QD1 LEU 86 # SUP 4.98 Upper HH2 TRP 72 - QB GLU- 90 4.59 11 0.11 0.24 ++ ++*+ + ++ + + # peak 201 # SUP 0.02 HG3 GLN 71 - HH2 TRP 72 # SUP 3.79 Upper HE3 TRP 72 - HB3 LEU 73 4.66 20 0.53 0.73 +++++++++++*++++++++ # peak 208 # SUP 7.93 QD2 LEU 68 - HE3 TRP 72 # SUP 1.61 Upper HE3 TRP 72 - QD2 LEU 73 4.84 19 0.27 0.49 +++++++++*+++++++ ++ # peak 211 # SUP 8.75 Upper HB2 TRP 72 - HZ3 TRP 72 4.54 20 0.48 0.53 ++*+++++++++++++++++ # peak 212 # SUP 5.56 Upper HB3 TRP 72 - HZ3 TRP 72 4.66 20 0.79 0.86 ++++++++++++*+++++++ # peak 214 # SUP 5.72 Upper HZ3 TRP 72 - QD2 LEU 73 4.85 15 0.19 0.53 +++ +++*++ ++++ ++ # peak 218 # SUP 7.81 Upper HG2 PRO 40 - HD1 TRP 72 3.91 6 0.07 0.16 + ++ * + + # peak 221 # SUP 2.94 HG2 GLU- 41 - HD1 TRP 72 # SUP 3.61 Upper QB ALA 43 - HD1 TRP 72 3.60 20 0.44 0.54 +++++++++++++*++++++ # peak 223 # SUP 6.25 HD1 TRP 72 - HB3 LEU 73 # SUP 7.70 Upper HD1 TRP 72 - HB3 LEU 73 4.48 20 0.34 0.68 +++++++++*++++++++++ # peak 225 # SUP 7.70 Upper HD1 TRP 72 - QD2 LEU 73 4.82 8 0.06 0.24 + + ++++ *+ # peak 227 # SUP 7.79 Upper QE TYR 52 - HB3 PRO 58 3.84 12 0.10 0.18 ++ + + + * +++ ++ + # peak 232 # SUP 3.99 QE TYR 52 - HB3 PRO 97 # SUP 3.60 QE TYR 52 - QB GLU- 54 # SUP 2.47 QE TYR 52 - QB GLU- 99 # SUP 1.45 QE TYR 52 - HB2 GLN 101 # SUP 1.39 Upper QE TYR 52 - QB ALA 61 3.32 20 0.27 0.39 ++++++++++++++*+++++ # peak 233 # SUP 4.25 Upper QD TYR 52 - QG2 VAL 119 4.28 18 0.22 0.34 +++++++ + +++++*++++ # peak 250 # SUP 0.75 Upper QD PHE 50 - QB ALA 61 4.16 19 0.23 0.31 +++++*++++++++ +++++ # peak 277 # SUP 0.75 Upper HZ PHE 47 - QG1 VAL 88 4.26 13 0.11 0.23 ++++ ++++ + ++* + # peak 293 # SUP 5.01 Upper HZ PHE 47 - HG LEU 87 4.32 14 0.16 0.29 + ++ ++* +++ ++++ + # peak 296 # SUP 3.81 HZ PHE 47 - QB ARG+ 48 # SUP 3.27 Upper QE PHE 47 - HB3 CYS 69 4.46 12 0.12 0.28 ++++ +++ +*+ ++ # peak 311 # SUP 4.90 Angle PHI ARG+ 44 289.00 309.00 19 7.80 10.55 +++ +++*++++++++++++ Angle PHI HIS 51 232.00 270.00 20 8.33 11.22 +++++++++++++*++++++ Angle PSI THR 56 345.00 15.00 17 5.95 7.41 ++++++ +++++++* ++ + Angle PSI PRO 58 319.00 329.00 19 7.82 11.12 ++++++++++*+++ +++++ Angle PHI ARG+ 70 287.00 307.00 6 3.89 8.43 ++ + + +* Angle PSI SER 79 155.00 175.00 18 8.88 13.43 +++*+++ +++++++++++ Angle PSI LYS+ 80 312.00 332.00 15 7.73 15.96 +++ ++++++++ ++ +* Angle PSI GLU- 81 310.00 330.00 20 15.91 21.79 +++++++++++++*++++++ Angle PHI GLN 82 284.00 304.00 10 4.49 10.72 +*++ + + +++ + Angle PHI MET 83 285.00 305.00 20 12.46 15.15 +*++++++++++++++++++ Angle PSI MET 83 308.00 328.00 9 4.40 7.23 + +++ + * + ++ Angle PHI LEU 84 287.00 307.00 19 8.18 10.34 +++ +++++++++++++*++ Angle PSI LEU 84 308.00 328.00 6 3.80 9.95 + + * + + + Angle PHI GLU- 85 285.00 305.00 20 13.51 16.34 +++++++*++++++++++++ Angle PSI GLU- 85 306.00 326.00 10 4.57 7.75 + ++ + + *+ + ++ Angle PSI LEU 86 309.00 329.00 11 4.92 6.93 + +++*+ ++ + ++ Angle PHI LEU 87 283.00 303.00 20 10.37 13.82 +++++++++++++*++++++ Angle PHI VAL 88 282.00 302.00 20 17.03 19.05 ++++++++*+++++++++++ Angle PHI LEU 89 290.00 310.00 14 6.55 9.73 +++ ++++*+ ++ + ++ Angle PSI PRO 97 132.20 154.90 20 18.69 19.46 ++++++++*+++++++++++ Angle PSI PRO 98 314.00 332.00 20 7.32 8.56 +++++++++++++++*++++ Angle PHI GLU- 99 284.00 304.00 20 7.21 8.99 ++++++++++++++*+++++ Angle PHI ILE 100 287.00 307.00 19 11.08 14.57 ++++++++++++++++*++ Angle PHI GLN 101 289.00 309.00 7 5.06 11.83 +++ * ++ + Angle PSI ALA 102 309.00 329.00 7 4.53 6.39 * + + + ++ + Angle PHI GLN 105 288.00 308.00 10 5.24 11.07 + +++ +++ *+ + Angle PSI GLN 105 308.00 330.00 6 2.56 6.95 + + * ++ + Angle PHI GLY 110 58.00 92.00 20 7.72 9.56 +++++++++++++++++++* Angle PSI ALA 116 310.00 330.00 17 6.16 7.54 +++++++ + +++* +++++ Angle PSI ALA 117 310.00 330.00 9 4.94 7.83 + + +++ + * ++ Angle PSI LEU 118 312.00 332.00 19 8.77 11.77 +++++++ +++*++++++++ Angle PHI VAL 119 286.00 306.00 12 5.01 6.26 ++ ++++ + * ++ ++ Angle PHI ASP- 120 291.00 311.00 6 3.99 6.10 + ++ + + * 394 violated distance constraints. 33 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.21 +/- 0.04 A (0.15..0.29 A) Average heavy atom RMSD to mean : 0.67 +/- 0.07 A (0.54..0.79 A)