Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 185.52 196 150.4 1.62 87 60.5 0.98 53 1133.4137.80 2 189.36 204 153.5 1.49 78 58.8 1.10 54 1190.7139.47 3 190.47 203 154.7 1.57 94 61.7 1.06 47 1147.7137.92 4 192.03 194 150.4 1.42 98 67.9 1.24 50 1130.1131.34 5 192.27 215 157.2 1.43 86 62.2 1.19 49 1132.5138.79 6 192.71 218 157.4 1.60 78 62.9 1.10 51 1167.9139.22 7 192.96 194 152.1 1.61 81 60.4 1.08 52 1199.4139.95 8 193.15 213 155.3 1.56 85 61.9 1.17 51 1137.0137.35 9 193.44 211 152.6 1.37 84 63.0 1.34 47 1104.9139.01 10 193.77 216 160.0 1.66 85 64.0 0.99 58 1183.1136.58 11 194.01 219 156.3 1.26 86 65.4 1.26 45 1091.2130.74 12 194.65 203 159.5 1.48 98 63.2 1.05 53 1151.6137.58 13 195.05 205 153.2 1.54 85 60.1 1.16 49 1219.9139.99 14 195.30 216 158.9 1.43 101 67.1 1.26 45 1167.1137.51 15 195.80 222 157.2 1.60 89 64.3 1.04 55 1158.0137.20 16 195.91 216 156.9 1.56 104 67.0 0.91 52 1178.9137.67 17 196.19 215 159.0 1.47 100 66.4 1.00 55 1197.2139.02 18 196.67 210 158.0 1.55 89 62.8 1.04 52 1138.5140.00 19 196.75 225 160.0 1.30 102 70.3 1.17 49 1144.6131.10 20 196.93 212 159.4 1.59 82 63.6 1.13 50 1156.4137.72 Ave 193.65 210 156.1 1.51 90 63.7 1.11 51 1156.5137.30 +/- 2.76 9 3.1 0.11 8 2.9 0.11 3 31.5 2.80 Min 185.52 194 150.4 1.26 78 58.8 0.91 45 1091.2130.74 Max 196.93 225 160.0 1.66 104 70.3 1.34 58 1219.9140.00 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.30 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN GLY 5 - QG GLU- 6 5.35 7 0.22 0.70 +++ * + + + # peak 680 # SUP 2.52 Upper HN GLU- 6 - QG2 ILE 85 4.71 13 0.75 1.37 +++++++*++ + + + # peak 690 # SUP 0.84 HN GLU- 6 - QG2 VAL 52 # SUP 0.02 Upper HN GLU- 6 - QG1 VAL 7 5.03 6 0.26 1.11 + + ++ + * # peak 692 # SUP 3.55 Upper HN VAL 7 - QG2 ILE 85 4.48 13 0.39 0.75 ++++++*+ + ++ + + # peak 699 # SUP 3.32 HN VAL 7 - QG2 VAL 52 # SUP 0.13 Upper HN GLN 8 - QE PHE 32 4.54 10 0.29 0.70 + ++ ++++ * + + # peak 711 # SUP 2.00 Upper QG GLU- 6 - HN GLN 8 3.94 12 0.40 1.30 ++ ++++++ +++ * # peak 715 # SUP 3.19 HN GLN 8 - HB2 PHE 84 # SUP 1.48 Upper HN PHE 9 - HN PHE 84 4.58 19 0.91 1.13 ++++++++++++*++++++ # peak 736 # SUP 4.48 Upper HN PHE 9 - HA ILE 85 5.11 20 0.82 0.97 +++++++++++++++++++* # peak 744 # SUP 2.17 Upper HN PHE 9 - QE MET 10 4.85 8 0.35 0.99 * + + + + ++ + # peak 748 # SUP 2.38 HN PHE 9 - HB3 LYS+ 11 # SUP 1.18 HN PHE 9 - HD3 PRO 25 # SUP 0.55 Upper HN PHE 9 - QD2 LEU 82 4.95 20 0.80 1.24 ++++++++++++*+++++++ # peak 750 # SUP 0.95 Upper HN MET 10 - HG2 MET 10 4.38 8 0.16 0.38 + + + * + ++ + # peak 759 # SUP 5.33 Upper HA LYS+ 11 - HN PHE 13 5.14 11 0.32 0.48 + + ++ +*++ ++ + # peak 788 # SUP 4.02 HN PHE 13 - HA LEU 82 # SUP 1.93 Upper HN PHE 13 - HB2 TYR 81 4.75 8 0.25 0.66 + ++ + + *++ # peak 794 # SUP 2.52 Upper QG PRO 12 - HN PHE 13 4.32 20 0.55 0.65 +++++++++*++++++++++ # peak 796 # SUP 4.56 Upper HN PHE 13 - QD2 LEU 82 5.10 19 0.52 0.92 +++ +++++*++++++++++ # peak 800 # SUP 2.33 HN PHE 13 - QG2 ILE 14 # SUP 5.03 Upper HN ILE 14 - HB2 GLU- 16 4.97 14 0.44 0.90 + ++++++ ++ + ++*+ # peak 808 # SUP 2.72 HB2 LYS+ 11 - HN ILE 14 # SUP 0.02 Upper HN LYS+ 17 - HB2 GLU- 23 4.30 16 0.55 1.09 + +*++ + ++++++++++ # peak 867 # SUP 0.75 Upper HN SER 18 - HA SER 19 4.55 20 0.52 0.71 ++++++++++++++++++*+ # peak 878 # SUP 3.20 Upper HN SER 18 - HB2 GLU- 23 4.39 9 0.27 0.68 + + + +++++ * # peak 885 # SUP 1.62 Upper HN ILE 14 - HN SER 19 5.19 16 0.50 0.83 +++*+ ++++ +++++++ # peak 890 # SUP 3.00 Upper HN SER 19 - HA LYS+ 20 4.89 12 0.28 0.38 ++* ++ + ++++ ++ # peak 893 # SUP 2.29 Upper HN SER 19 - HB3 LYS+ 20 4.49 18 0.53 0.85 +++*+ +++++++++++ ++ # peak 900 # SUP 3.44 HB ILE 14 - HN SER 19 # SUP 1.21 Upper HG3 LYS+ 17 - HN LYS+ 20 4.03 17 0.78 1.12 +++ +++++ ++++*++++ # peak 912 # SUP 1.37 HN LYS+ 20 - HG3 LYS+ 72 # SUP 0.72 HN LYS+ 20 - HB3 GLU- 23 # SUP 0.75 Upper HB3 LYS+ 20 - HN SER 21 4.18 9 0.30 0.51 +++ + +*++ + # peak 927 # SUP 4.44 Upper HN SER 21 - HG3 LYS+ 72 4.54 18 0.64 1.16 +++*+++++ +++ ++++++ # peak 928 # SUP 1.07 HN SER 21 - HB3 GLU- 23 # SUP 0.95 HN SER 21 - HB2 LEU 63 # SUP 1.33 Upper HN SER 21 - QG2 THR 64 5.14 20 0.88 1.24 +*++++++++++++++++++ # peak 929 # SUP 1.35 QG2 ILE 14 - HN SER 21 # SUP 0.02 Upper QE LYS+ 11 - HN LEU 22 5.20 10 0.38 1.11 +++ * + + +++ + # peak 942 # SUP 4.37 QE LYS+ 20 - HN LEU 22 # SUP 0.71 Upper HN LEU 22 - QG2 THR 64 4.56 14 0.45 0.99 ++++* + +++ ++ + ++ # peak 947 # SUP 4.25 Upper HB2 GLU- 23 - HN ILE 24 4.21 18 0.40 0.50 ++++++++ ++*+++++++ # peak 972 # SUP 6.35 Upper HD3 PRO 25 - HN LEU 26 4.27 20 1.13 1.23 +++++++++++++*++++++ # peak 983 # SUP 4.59 HB ILE 24 - HN LEU 26 # SUP 0.84 Upper HN PHE 32 - HB VAL 61 4.69 19 0.96 1.47 +++++++++ ++++++*+++ # peak 1048 # SUP 0.75 Upper HN ALA 34 - HA PRO 37 3.61 20 0.77 0.91 ++++++++++++*+++++++ # peak 1056 # SUP 0.75 HA ASP- 3 - HN ALA 34 # SUP 0.02 Upper HN PHE 36 - HB2 PRO 37 4.27 20 0.97 1.02 +*++++++++++++++++++ # peak 1067 # SUP 3.97 Upper HN PHE 36 - HB3 PRO 37 4.00 12 0.30 0.33 * ++++ + + ++ ++ + # peak 1068 # SUP 3.97 Upper HB2 PRO 33 - HN ILE 38 4.36 8 0.22 0.42 + + + + + + + * # peak 1074 # SUP 0.75 Upper HN ILE 38 - HN THR 39 3.96 8 0.21 0.37 + + * + ++ + + # peak 1080 # SUP 6.75 Upper HN VAL 40 - HG3 ARG+ 53 4.74 9 0.26 0.90 + + +* + ++++ # peak 1101 # SUP 1.72 HG12 ILE 38 - HN VAL 40 # SUP 2.02 HN VAL 40 - HB2 LYS+ 55 # SUP 0.46 Upper HN LEU 42 - QG2 THR 91 4.65 16 0.46 0.79 + + ++++++ ++++* +++ # peak 1115 # SUP 4.26 QG1 VAL 40 - HN LEU 42 # SUP 3.20 Upper HN LEU 42 - HE3 TRP 67 5.11 20 0.74 1.15 +++++++++++++++++*++ # peak 1117 # SUP 2.42 Upper HN LEU 43 - QG2 VAL 52 4.41 20 0.68 0.88 +++++++++++++++*++++ # peak 1129 # SUP 1.29 Upper HB3 LEU 42 - HN LEU 43 4.19 8 0.29 0.38 +* + ++ + ++ # peak 1130 # SUP 6.36 Upper HN ASP- 44 - HN VAL 94 4.64 19 0.71 1.07 +++++++++++++++* +++ # peak 1132 # SUP 4.56 Upper HN ARG+ 48 - HN SER 49 4.36 11 0.29 0.31 ++ ++++++++* # peak 1150 # SUP 7.17 Upper HA SER 49 - HN THR 51 4.97 20 1.08 1.34 *+++++++++++++++++++ # peak 1168 # SUP 2.24 Upper HA PRO 33 - HN MET 54 4.91 19 0.84 1.29 ++++*++++ ++++++++++ # peak 1202 # SUP 2.14 HA ILE 38 - HN MET 54 # SUP 0.46 Upper QD PHE 32 - HN MET 54 5.17 9 0.36 1.07 + + + + + ++ * + # peak 1209 # SUP 3.29 Upper HN LYS+ 55 - HA THR 64 4.67 19 0.91 1.60 ++++++++++++++* ++++ # peak 1216 # SUP 2.06 Upper HN LYS+ 55 - HG LEU 63 4.45 9 0.32 0.69 + + + + ++++* # peak 1225 # SUP 3.67 HN LYS+ 55 - HB3 LEU 63 # SUP 3.22 HN LYS+ 55 - QG LYS+ 60 # SUP 0.57 Upper HN LYS+ 56 - HD2 LYS+ 56 3.92 9 0.35 1.12 + ++ + +*+ ++ # peak 1231 # SUP 7.67 Upper HN ARG+ 57 - HA LYS+ 60 4.18 19 0.61 0.99 +++++++++++++ ++++*+ # peak 1242 # SUP 1.82 HN GLY 58 - HA LYS+ 60 # SUP 0.77 Upper HN ARG+ 57 - QD LYS+ 60 3.99 10 0.25 0.59 +++ + + + +++ * # peak 1243 # SUP 1.84 HB3 LYS+ 55 - HN ARG+ 57 # SUP 2.69 HD3 LYS+ 55 - HN ARG+ 57 # SUP 2.38 HN GLY 58 - QD LYS+ 60 # SUP 0.67 Upper HN ARG+ 57 - HB3 LYS+ 60 4.33 14 0.56 1.20 +++ ++ + + +*++++ + # peak 1244 # SUP 2.27 HN GLY 58 - HB3 LYS+ 60 # SUP 0.94 Upper QD LYS+ 60 - HN PHE 62 4.44 14 0.55 1.16 ++++++++ * ++ +++ # peak 1261 # SUP 3.05 HD3 LYS+ 55 - HN PHE 62 # SUP 2.18 HB2 GLU- 23 - HN PHE 62 # SUP 0.68 Upper HB3 LYS+ 60 - HN PHE 62 4.79 9 0.28 0.47 +++ ++ + ++ * # peak 1262 # SUP 2.39 QG LYS+ 55 - HN PHE 62 # SUP 1.47 Upper HG2 LYS+ 56 - HN PHE 62 4.50 11 0.37 0.90 + ++ +++++ * ++ # peak 1263 # SUP 0.86 Upper HD3 LYS+ 56 - HN VAL 61 5.05 13 0.47 0.93 + ++ ++ +* ++++ ++ # peak 1269 # SUP 1.27 Upper HG2 MET 54 - HN LEU 63 4.65 10 0.43 1.17 + +++ + + +* + + # peak 1306 # SUP 2.48 Upper HN THR 64 - HB VAL 65 4.51 19 0.68 0.98 ++++++ *++++++++++++ # peak 1315 # SUP 0.02 HG3 MET 54 - HN THR 64 # SUP 0.02 HB2 LYS+ 20 - HN THR 64 # SUP 0.02 Upper HB3 LEU 63 - HN THR 64 4.35 7 0.19 0.37 + ++ + + + * # peak 1320 # SUP 4.27 Upper HB2 GLU- 23 - HE1 TRP 67 5.35 18 0.60 1.07 ++++++*++++++++ +++ # peak 1347 # SUP 1.56 Upper HB3 GLU- 23 - HE1 TRP 67 5.16 10 0.30 0.85 *+ ++++ + ++ + # peak 1348 # SUP 1.56 HG3 LYS+ 17 - HE1 TRP 67 # SUP 0.47 HE1 TRP 67 - HG3 LYS+ 72 # SUP 1.71 Upper HN ASN 75 - HG LEU 76 5.04 8 0.40 1.22 *+ ++ + + + + # peak 1472 # SUP 5.06 HN ASN 75 - QD2 LEU 82 # SUP 1.15 Upper HB3 PHE 13 - HN LEU 76 4.35 12 0.41 1.11 + +* ++ + +++++ + # peak 1481 # SUP 0.75 HN LEU 76 - HB3 ASN 100 # SUP 0.55 Upper HN LEU 76 - HG LEU 82 5.02 20 1.06 1.56 +++++++++++++++*++++ # peak 1482 # SUP 0.75 Upper HN ILE 14 - HN ASP- 78 4.60 18 0.40 0.69 ++++*++ +++++ ++++++ # peak 1497 # SUP 2.59 Upper HN TYR 81 - HA ILE 96 4.81 10 0.28 0.73 + ++ + *+++ ++ # peak 1535 # SUP 1.97 HA GLU- 77 - HN TYR 81 # SUP 0.24 Upper HN TYR 81 - HG LEU 82 4.18 19 0.84 1.30 +++++++++ +++++++++* # peak 1540 # SUP 3.13 Upper HH2 TRP 67 - HN GLN 83 4.60 19 0.60 1.22 + +++++++++++++++*++ # peak 1555 # SUP 1.36 HN GLN 83 - QD TYR 93 # SUP 0.18 Upper HN ASP- 89 - HB THR 91 4.85 20 0.63 0.76 *+++++++++++++++++++ # peak 1612 # SUP 2.21 Upper QG1 VAL 7 - HN ASP- 89 4.95 8 0.27 0.77 ++++ + + * + # peak 1617 # SUP 1.23 Upper HN ARG+ 90 - QG2 THR 91 5.08 18 0.46 0.61 +++ + ++++++++++*+++ # peak 1637 # SUP 3.50 Upper HG LEU 42 - HN TYR 93 5.02 20 0.75 1.12 +*++++++++++++++++++ # peak 1657 # SUP 3.10 Upper QE TYR 93 - HN VAL 94 4.67 7 0.21 0.71 + + ++ ++ * # peak 1663 # SUP 4.95 HE22 GLN 8 - HN VAL 94 # SUP 1.14 Upper HB3 PHE 92 - HN VAL 94 4.29 16 0.44 0.64 ++ +++++++ * ++++++ # peak 1665 # SUP 3.90 Upper QG2 ILE 85 - HN VAL 94 5.02 14 0.37 0.72 ++++++++ * + ++++ # peak 1673 # SUP 2.90 QG2 THR 91 - HN VAL 94 # SUP 2.07 Upper HA VAL 7 - QG1 VAL 7 2.85 7 0.14 0.36 ++ + + + + * # peak 61 # SUP 4.62 Upper HA LYS+ 11 - QD LYS+ 11 3.35 9 0.32 0.70 +++ + * + +++ # peak 106 # SUP 4.72 HA LYS+ 11 - QB PRO 12 # SUP 5.92 Upper QG2 ILE 14 - HG12 ILE 14 2.74 19 0.37 0.42 ++++ ++++*++++++++++ # peak 163 # SUP 6.18 Upper HB ILE 14 - QD1 ILE 14 2.72 19 0.40 0.44 ++++ ++++*++++++++++ # peak 179 # SUP 7.21 Upper HA LYS+ 17 - QD LYS+ 17 3.32 9 0.22 0.63 + * + + +++ + + # peak 209 # SUP 5.57 Upper HA LYS+ 17 - HG2 LYS+ 17 3.24 17 0.62 0.97 + +++ ++*+++++++++ + # peak 225 # SUP 7.00 Upper HB3 LYS+ 17 - HG3 LYS+ 17 2.60 16 0.33 0.41 + + + ++++ ++++++++* # peak 234 # SUP 7.00 Upper HA LEU 22 - QD1 LEU 22 3.30 6 0.20 0.51 +* + ++ + # peak 673 # SUP 6.22 Upper HA LYS+ 72 - HG2 LYS+ 72 3.42 11 0.28 0.35 ++ * +++ + + +++ # peak 933 # SUP 4.13 Upper HA ILE 24 - QD1 ILE 24 3.19 18 0.51 0.74 +++++++++++*++ ++++ # peak 1102 # SUP 7.31 Upper QB ALA 34 - HD3 PRO 37 3.96 20 0.36 0.43 ++++++++++++++++++*+ # peak 1478 # SUP 3.54 Upper QG2 VAL 52 - HA2 GLY 66 4.09 10 0.23 0.50 ++ + +++ + ++ * # peak 1511 # SUP 2.47 HA1 GLY 5 - QG2 ILE 85 # SUP 0.71 HA1 GLY 5 - QG2 VAL 52 # SUP 0.41 Upper QG2 VAL 7 - HG3 ARG+ 88 3.89 6 0.24 0.62 + *+++ + # peak 1515 # SUP 3.24 Upper HA GLN 8 - QG2 ILE 85 3.92 6 0.17 0.60 + + + *+ + # peak 1516 # SUP 0.02 HA GLN 8 - QD2 LEU 82 # SUP 0.02 HA GLN 8 - QG1 VAL 40 # SUP 0.02 HA GLN 8 - QG2 VAL 52 # SUP 0.02 Upper QG1 VAL 7 - QG GLN 8 4.00 12 0.30 0.73 +++++*+++ + + + # peak 1518 # SUP 4.12 Upper QG2 VAL 7 - QG GLN 8 3.98 18 0.67 1.31 ++++++++++++ +*++++ # peak 1519 # SUP 4.12 Upper QG GLU- 6 - HN VAL 7 3.48 7 0.15 0.47 + ++++ * + # peak 1529 # SUP 5.31 Upper QB LYS+ 80 - QD TYR 97 3.93 7 0.22 0.42 +++ +*++ # peak 1532 # SUP 1.72 HB VAL 7 - HE ARG+ 90 # SUP 0.02 Upper HN VAL 7 - QG2 VAL 7 3.11 7 0.14 0.50 ++ + + + + * # peak 1541 # SUP 5.91 Upper QG2 VAL 7 - HN GLN 8 3.70 12 0.32 0.79 * + +++ + ++++ ++ # peak 1542 # SUP 6.10 Upper HN VAL 7 - QG1 VAL 7 3.40 7 0.18 0.55 * ++ + ++ + # peak 1547 # SUP 5.91 Upper QG1 VAL 7 - HN GLN 8 3.26 8 0.27 0.76 ++ + + + + *+ # peak 1548 # SUP 6.10 Upper HN GLN 8 - HB3 GLN 8 3.52 16 0.35 0.48 +++++ ++++++ +++* + # peak 1556 # SUP 6.13 Upper QG GLN 8 - HN PHE 9 3.56 16 0.37 0.59 +++++++++ ++ + ++ +* # peak 1558 # SUP 3.10 QG GLN 8 - HN VAL 94 # SUP 2.05 Upper HN MET 10 - HG3 MET 10 3.68 19 0.61 0.84 ++++ ++++*++++++++++ # peak 1570 # SUP 5.45 Upper HB2 LYS+ 11 - HB3 LEU 82 3.89 12 0.42 1.00 ++++ +* + +++++ # peak 1595 # SUP 1.76 HB2 LYS+ 11 - QD1 LEU 82 # SUP 0.75 Upper QG PRO 12 - HN PHE 13 4.07 11 0.30 0.69 + + + * + +++++ + # peak 1611 # SUP 4.56 QG PRO 12 - HN LEU 82 # SUP 1.08 HG2 PRO 33 - HN LYS+ 56 # SUP 0.66 Upper QD1 ILE 14 - HN GLY 79 4.04 7 0.25 0.73 ++ *+ ++ + # peak 1656 # SUP 2.48 Upper HA GLU- 68 - HB VAL 71 3.29 7 0.23 0.76 ++* + + + + # peak 1658 # SUP 3.24 HA GLU- 68 - QB PHE 70 # SUP 3.45 Upper HB3 GLU- 16 - HN LYS+ 17 3.82 11 0.31 0.54 ++ ++ +++*+ ++ # peak 1671 # SUP 7.74 Upper QB SER 15 - HN LYS+ 17 3.67 20 0.92 1.09 ++++*+++++++++++++++ # peak 1684 # SUP 6.56 Upper HA SER 15 - HN LYS+ 17 3.49 6 0.26 0.40 +* + + + + # peak 1689 # SUP 5.21 Upper HN LYS+ 17 - HB2 SER 18 3.69 20 0.54 1.17 +*++++++++++++++++++ # peak 1709 # SUP 4.86 Upper HB2 LYS+ 20 - HB2 SER 21 4.06 9 0.33 0.83 *+++ +++ + + # peak 1722 # SUP 0.02 HB2 SER 21 - HB VAL 65 # SUP 0.02 Upper HG3 ARG+ 53 - QD2 LEU 63 3.03 20 0.55 0.88 ++++++*+++++++++++++ # peak 1750 # SUP 3.73 HG2 ARG+ 53 - QD2 LEU 63 # SUP 5.23 HB3 LYS+ 17 - QD2 LEU 22 # SUP 0.34 QD2 LEU 22 - HG LEU 82 # SUP 0.75 HD2 LYS+ 55 - QD2 LEU 63 # SUP 2.61 Upper QD2 LEU 22 - HA ILE 24 4.06 8 0.22 0.59 + ++ + * + + + # peak 1754 # SUP 2.50 QD ARG+ 53 - QD2 LEU 63 # SUP 3.50 QD2 LEU 22 - HB2 TRP 67 # SUP 1.27 Upper HG3 GLU- 23 - HN ILE 24 4.44 12 0.36 0.78 + + + *+++++++ + # peak 1791 # SUP 5.28 Upper HN ILE 14 - HG3 GLU- 23 4.41 17 0.49 0.98 +++ +++ ++* ++++++++ # peak 1792 # SUP 0.75 Upper HG12 ILE 24 - HD3 PRO 25 3.32 19 0.53 1.08 +++++++++++*+ ++++++ # peak 1816 # SUP 4.51 HB3 LYS+ 17 - HG12 ILE 24 # SUP 0.36 Upper QD1 ILE 24 - HD2 PRO 25 3.71 6 0.34 1.23 + ++ + * + # peak 1819 # SUP 5.97 Upper QD1 ILE 24 - HG LEU 63 3.04 6 0.15 0.58 + * + + + + # peak 1820 # SUP 0.96 QD1 ILE 24 - HB3 LEU 63 # SUP 1.61 QD1 ILE 24 - QG LYS+ 60 # SUP 0.44 Upper HN ILE 24 - QD1 ILE 24 3.71 10 0.28 0.48 + ++ + +* ++ + + # peak 1834 # SUP 7.52 Upper HB2 SER 18 - HA SER 19 3.34 20 0.83 0.99 +++++++++++++++++++* # peak 1841 # SUP 2.55 Upper QD1 ILE 24 - HD3 PRO 25 4.47 6 0.25 0.69 + ++ * + + # peak 1857 # SUP 5.95 Upper QB ASN 29 - QD PHE 32 3.45 9 0.28 0.62 + + + * + ++ ++ # peak 1910 # SUP 0.75 Upper HA LEU 26 - HB3 LYS+ 60 3.64 14 0.45 1.15 ++++ + ++++++ + *+ # peak 1914 # SUP 0.25 QB ALA 2 - HA GLU- 30 # SUP 0.02 HA GLU- 30 - HG2 ARG+ 88 # SUP 0.23 Upper QB GLU- 30 - HA TYR 31 3.61 20 0.64 0.69 ++++++*+++++++++++++ # peak 1916 # SUP 3.22 Upper QB ALA 34 - HB3 PRO 37 3.97 20 0.81 0.84 +*++++++++++++++++++ # peak 1934 # SUP 2.39 Upper QB ALA 34 - QG PRO 37 3.74 20 0.42 0.55 ++++++++++++++++++*+ # peak 1938 # SUP 2.39 Upper QB PHE 32 - HD3 PRO 35 3.82 20 1.40 1.66 +++++++++*++++++++++ # peak 1960 # SUP 4.51 Upper HA ALA 34 - HD3 PRO 35 3.33 20 0.47 0.48 +++++++++++++++++*++ # peak 1962 # SUP 2.30 Upper QB PHE 32 - HD2 PRO 35 3.72 11 0.26 0.48 +++ + * ++ ++ + + # peak 1964 # SUP 3.40 Upper HA PHE 32 - HD3 PRO 33 3.55 17 0.43 0.51 ++* ++++++ +++++++ + # peak 1985 # SUP 4.95 Upper HN TYR 31 - HA PHE 32 3.79 20 0.57 0.77 +++++++++++++++++*++ # peak 1991 # SUP 3.69 Upper HA ALA 34 - HD2 PRO 35 3.39 20 0.63 0.65 ++++++++++*+++++++++ # peak 1999 # SUP 3.14 Upper HA PRO 33 - HN ILE 38 3.31 20 0.45 0.55 +++++++++++++++++*++ # peak 2001 # SUP 0.75 HN GLU- 6 - HA PRO 33 # SUP 0.42 Upper HB2 PRO 33 - HN ILE 38 3.76 18 0.78 1.02 +++ ++++++ ++++++++* # peak 2002 # SUP 0.75 HN GLU- 6 - HB2 PRO 33 # SUP 0.42 Upper HB3 PRO 33 - HG3 LYS+ 56 3.53 10 0.29 0.65 ++ + + + + *+ + + # peak 2011 # SUP 4.15 HB3 PRO 33 - QG1 VAL 40 # SUP 2.24 Upper QE PHE 32 - HD2 PRO 33 4.28 18 0.80 1.26 ++++++++ +*++ ++++++ # peak 2030 # SUP 4.34 Upper QG2 ILE 38 - QD1 ILE 38 2.40 13 0.34 0.54 +++ ++ ++ +++* + + # peak 2038 # SUP 6.22 Upper HA ILE 38 - QD1 ILE 38 3.35 20 0.69 0.74 ++++++*+++++++++++++ # peak 2043 # SUP 6.22 Upper HA ILE 38 - HG13 ILE 38 3.39 20 0.49 0.60 +++++++++++++++*++++ # peak 2057 # SUP 6.00 Upper HN ILE 38 - QD1 ILE 38 3.47 20 0.58 0.78 +++++++++++*++++++++ # peak 2081 # SUP 6.22 Upper HN ILE 38 - HB ILE 38 3.14 20 0.82 0.90 +++++++++++*++++++++ # peak 2086 # SUP 6.00 Upper HN ILE 38 - QG2 ILE 38 3.12 20 0.55 0.63 ++++++*+++++++++++++ # peak 2088 # SUP 6.00 Upper HN ILE 38 - HG13 ILE 38 3.43 15 0.40 0.68 +++ ++++ + ++++* + + # peak 2093 # SUP 6.00 Upper QG1 VAL 40 - HB3 ARG+ 90 2.74 11 0.32 0.69 + + ++*+++ +++ # peak 2102 # SUP 4.38 HG3 PRO 33 - QG1 VAL 40 # SUP 2.63 QG1 VAL 40 - HG2 ARG+ 53 # SUP 1.28 Upper HG2 PRO 33 - QG1 VAL 40 3.01 12 0.42 0.90 ++ ++ +++* ++ + + # peak 2103 # SUP 2.10 QG1 VAL 40 - HG3 MET 54 # SUP 3.06 Upper QG2 VAL 40 - HB3 ARG+ 90 3.22 18 0.57 0.93 ++*++++ +++++ ++++++ # peak 2105 # SUP 3.02 QG2 VAL 40 - HG LEU 42 # SUP 1.08 HG3 PRO 33 - QG2 VAL 40 # SUP 0.91 QG2 VAL 40 - HG2 ARG+ 53 # SUP 0.97 HB3 PRO 33 - QG2 VAL 40 # SUP 1.05 Upper QG2 VAL 40 - HB VAL 52 3.06 8 0.25 0.86 ++++* ++ + # peak 2106 # SUP 2.74 QG2 VAL 40 - HG3 MET 54 # SUP 1.23 HG2 PRO 33 - QG2 VAL 40 # SUP 0.99 QG2 VAL 40 - HB2 ARG+ 53 # SUP 1.65 Upper HN VAL 40 - QG2 VAL 40 3.07 6 0.18 0.75 * + +++ + # peak 2139 # SUP 5.38 Upper QD1 LEU 42 - HB VAL 52 3.72 7 0.22 0.58 + + + + ++ * # peak 2171 # SUP 0.75 Upper QD2 LEU 42 - QG2 VAL 52 2.94 13 0.43 0.85 ++*+ ++++ + ++ + + # peak 2176 # SUP 2.23 Upper HN LEU 42 - HG LEU 42 3.86 9 0.25 0.55 + ++ + *+ + + + # peak 2192 # SUP 6.31 HG LEU 42 - HN TYR 93 # SUP 3.10 Upper HB2 LEU 42 - HA SER 49 4.28 11 0.34 0.81 + + + ++* +++++ # peak 2195 # SUP 1.27 Upper QD2 LEU 42 - HN TYR 93 3.35 11 0.26 0.43 +*+++ ++ + + ++ # peak 2206 # SUP 6.47 HN LEU 42 - QD2 LEU 42 # SUP 7.02 Upper HN LEU 42 - QD1 LEU 42 3.80 17 0.40 0.53 +++*+++++++++++ + + # peak 2208 # SUP 6.26 QD1 LEU 42 - HN TYR 93 # SUP 3.93 Upper HA LEU 42 - HG LEU 43 4.19 6 0.24 0.37 ++ + * + + # peak 2233 # SUP 5.57 HG LEU 43 - HA THR 91 # SUP 0.75 Upper HB3 ASP- 41 - QD1 LEU 43 3.06 15 0.37 0.59 ++++++ + +++* + +++ # peak 2236 # SUP 2.50 Upper QD1 LEU 43 - QD TYR 93 3.58 17 0.54 0.97 ++++++++*+ + ++++++ # peak 2250 # SUP 5.87 Upper HN LEU 43 - QD1 LEU 43 3.41 20 0.66 1.02 +++++++++++++*++++++ # peak 2252 # SUP 7.36 Upper QD1 LEU 43 - HN TRP 50 3.83 13 0.36 0.66 +++++ +++ +*++ + # peak 2254 # SUP 2.31 Upper HG LEU 43 - HN ASP- 44 4.16 19 0.59 0.70 +*+++++++++++ ++++++ # peak 2261 # SUP 5.98 Upper HN LEU 43 - HG LEU 43 3.70 10 0.28 0.51 +++ ++ *+ + ++ # peak 2262 # SUP 7.89 Upper HN ARG+ 48 - HG2 ARG+ 48 3.76 11 0.28 0.43 + *+ ++ + + ++++ # peak 2284 # SUP 7.31 Upper HG LEU 43 - QB SER 49 3.57 15 0.38 0.54 + +++++ +*++ +++++ # peak 2325 # SUP 2.25 Upper QB SER 49 - HA TRP 50 3.67 20 0.40 0.52 +++++++++++++*++++++ # peak 2329 # SUP 3.41 Upper HB2 TRP 50 - HA THR 51 4.74 15 0.35 0.43 ++*++++++++++ + + # peak 2333 # SUP 3.21 Upper QG2 THR 51 - HA VAL 52 3.40 10 0.30 0.42 + + * + ++ + +++ # peak 2351 # SUP 3.68 HA THR 39 - QG2 THR 51 # SUP 0.75 Upper HB THR 51 - HN VAL 52 4.25 6 0.27 0.32 ++* + + + # peak 2358 # SUP 4.06 Upper HN VAL 40 - QG2 THR 51 3.56 15 0.42 0.57 + +++ +++++ ++ ++*+ # peak 2360 # SUP 1.43 Upper QG2 VAL 52 - HN ARG+ 53 3.44 18 0.46 0.72 +++++ ++++++++++++ * # peak 2374 # SUP 4.75 QG2 VAL 52 - HN THR 64 # SUP 3.06 Upper HG LEU 42 - QG2 VAL 52 3.11 7 0.18 0.69 + + ++ + + * # peak 2390 # SUP 3.15 QG2 VAL 52 - HG2 ARG+ 53 # SUP 4.02 Upper QG1 VAL 7 - QE MET 54 2.98 17 0.69 1.01 +++ ++ ++*++++++++ + # peak 2430 # SUP 0.02 QE MET 54 - QD1 LEU 63 # SUP 0.02 QD1 ILE 24 - QE MET 54 # SUP 0.02 Upper QE MET 54 - QD2 LEU 63 2.81 20 0.88 1.15 ++++*+++++++++++++++ # peak 2431 # SUP 6.54 Upper QE MET 54 - QG2 THR 64 2.43 8 0.31 0.80 + + ++* +++ # peak 2434 # SUP 5.48 QG1 VAL 40 - QE MET 54 # SUP 1.43 QE MET 54 - HG3 LYS+ 56 # SUP 4.46 Upper QE MET 54 - HE2 LYS+ 56 3.07 11 0.30 0.62 +++ + * + + ++ + + # peak 2438 # SUP 3.92 Upper HA PHE 32 - QE MET 54 3.76 17 0.58 1.00 ++ +++ ++++++++ +++* # peak 2444 # SUP 4.00 Upper HB2 ARG+ 53 - HB THR 64 3.89 10 0.34 0.77 + ++++ +*++ + # peak 2448 # SUP 0.69 HG3 MET 54 - HB THR 64 # SUP 1.10 HB2 ARG+ 53 - HA TRP 67 # SUP 0.47 Upper HG3 MET 54 - QE MET 54 2.97 14 0.26 0.41 ++ + +*+ +++++ ++ + # peak 2461 # SUP 5.43 Upper HG3 MET 54 - HN LYS+ 55 3.81 16 0.59 1.12 ++ + ++++++++ +* +++ # peak 2474 # SUP 0.02 HB2 ARG+ 53 - HN LYS+ 55 # SUP 0.02 HG3 MET 54 - HN ARG+ 90 # SUP 0.02 Upper HB3 LYS+ 55 - QB PHE 62 4.29 12 0.39 0.96 ++++ +*+ + + +++ # peak 2486 # SUP 1.86 HB3 LYS+ 55 - HE2 LYS+ 56 # SUP 5.24 Upper HB2 LYS+ 55 - QB PHE 62 4.14 8 0.26 0.70 + + ++ *+++ # peak 2490 # SUP 1.89 Upper HA LYS+ 55 - HD2 LYS+ 55 3.67 6 0.16 0.46 + + + * + + # peak 2500 # SUP 5.27 Upper HB2 LYS+ 56 - HN ARG+ 57 3.75 6 0.13 0.44 + + +*+ + # peak 2522 # SUP 5.42 HB2 LYS+ 56 - HN GLY 58 # SUP 1.28 HN LYS+ 55 - HB2 LYS+ 56 # SUP 5.83 Upper HG2 LYS+ 56 - HN ARG+ 57 4.03 7 0.17 0.44 + + + ++ + * # peak 2528 # SUP 4.61 HN LYS+ 55 - HG2 LYS+ 56 # SUP 4.49 HG2 LYS+ 56 - HN GLY 58 # SUP 0.83 Upper HD2 LYS+ 56 - QG2 VAL 61 3.29 11 0.36 0.74 + + +++++ ++ + * # peak 2543 # SUP 4.56 Upper HB2 LYS+ 56 - HE2 LYS+ 56 3.64 8 0.28 0.74 + + + ++ +* + # peak 2553 # SUP 6.85 Upper HD2 PRO 33 - HE2 LYS+ 56 3.60 6 0.17 0.62 + + + ++ * # peak 2554 # SUP 6.60 Upper HD2 PRO 33 - HE3 LYS+ 56 4.04 7 0.21 0.45 + + + +*++ # peak 2562 # SUP 2.61 Upper HG12 ILE 24 - QG1 VAL 61 3.02 19 0.53 0.95 ++++++++++*+++ +++++ # peak 2610 # SUP 0.75 Upper HG3 MET 54 - QG1 VAL 61 3.17 10 0.30 0.90 + ++* +++ + + + # peak 2623 # SUP 3.81 HG2 PRO 33 - QG1 VAL 61 # SUP 2.33 Upper HN VAL 61 - QG2 VAL 61 3.15 7 0.24 0.50 + ++ + + +* # peak 2633 # SUP 4.58 Upper HN LYS+ 55 - QG2 VAL 61 3.39 16 0.53 1.24 +++++ ++ ++++*++ ++ # peak 2634 # SUP 9.41 Upper QE PHE 32 - QG1 VAL 61 3.06 8 0.24 0.65 + ++ + + + + * # peak 2637 # SUP 0.90 Upper HN LYS+ 55 - QG1 VAL 61 3.51 6 0.19 0.84 ++ + + * + # peak 2640 # SUP 6.16 Upper QD LYS+ 60 - QB PHE 62 4.02 14 0.50 1.06 + *++ + +++ ++++++ # peak 2648 # SUP 0.75 HD3 LYS+ 55 - QB PHE 62 # SUP 2.44 HB2 GLU- 23 - QB PHE 62 # SUP 0.02 Upper HA VAL 52 - QD1 LEU 63 4.16 16 0.50 1.18 ++++++++*+++++ + + # peak 2662 # SUP 3.26 Upper QG1 VAL 52 - HG LEU 63 2.79 11 0.35 0.89 + *+ + + + + ++ ++ # peak 2669 # SUP 3.00 Upper QB PHE 62 - QD2 LEU 63 4.04 17 0.46 0.88 +*++++ + ++++++++ ++ # peak 2680 # SUP 4.99 HE2 LYS+ 56 - QD2 LEU 63 # SUP 0.41 QD2 LEU 22 - QB PHE 62 # SUP 1.13 Upper QD2 LEU 63 - HN THR 64 3.18 7 0.26 1.07 + + + * + + + # peak 2689 # SUP 4.75 HN ARG+ 53 - QD2 LEU 63 # SUP 4.59 Upper HD3 LYS+ 55 - QG2 THR 64 3.06 9 0.30 0.84 + + ++*+ + ++ # peak 2691 # SUP 3.72 Upper QB PHE 62 - QG2 THR 64 3.14 14 0.50 1.43 +++++++ +*++ +++ # peak 2692 # SUP 2.95 Upper HB3 SER 21 - QG2 THR 64 3.56 9 0.34 0.78 + *++ + + + + + # peak 2693 # SUP 2.94 Upper QD PHE 62 - QG2 THR 64 4.19 17 0.62 1.13 +++++++ +++ + +++*++ # peak 2698 # SUP 1.34 Upper HN ARG+ 53 - QG2 THR 64 3.51 20 1.01 1.30 +++++++++++++++++++* # peak 2700 # SUP 1.00 Upper HA THR 64 - HA VAL 65 3.82 20 0.59 0.74 +++++++++++++++*++++ # peak 2703 # SUP 3.00 Upper HA1 GLY 66 - HN GLU- 68 3.64 20 0.54 0.78 ++++++++++++++++++*+ # peak 2724 # SUP 3.30 Upper HG3 GLU- 68 - HG3 LYS+ 72 4.15 7 0.25 0.55 + +*+ + ++ # peak 2734 # SUP 1.50 Upper HA LYS+ 20 - HG3 GLU- 68 4.37 6 0.22 0.47 ++ + +* + # peak 2737 # SUP 1.74 Upper HN GLU- 68 - HG2 GLU- 68 3.60 16 0.47 0.88 ++++ + ++++++* ++++ # peak 2750 # SUP 4.82 Upper HD1 TRP 50 - HB2 ASN 69 3.65 6 0.12 0.47 + * ++++ # peak 2754 # SUP 2.58 Upper HG3 GLU- 68 - HB3 ASN 69 4.30 11 0.27 0.45 ++* + + ++ ++++ # peak 2757 # SUP 3.27 Upper QB GLU- 68 - QG1 VAL 71 4.01 9 0.25 0.56 +++ + + + + *+ # peak 2784 # SUP 6.64 QG1 VAL 71 - HB2 LEU 82 # SUP 0.75 Upper QG2 VAL 71 - HN GLU- 77 4.10 9 0.30 0.60 * + + + ++++ + # peak 2792 # SUP 2.08 Upper QG2 VAL 71 - HN LEU 76 2.99 16 0.38 0.47 +++++ ++++ ++++ *++ # peak 2799 # SUP 4.31 HN VAL 71 - QG2 VAL 71 # SUP 5.52 Upper QG1 VAL 71 - HN LYS+ 72 3.50 12 0.24 0.45 +++* + ++ + +++ + # peak 2801 # SUP 6.48 Upper HB VAL 71 - HN LYS+ 72 3.49 7 0.15 0.47 +++ + * + + # peak 2809 # SUP 5.83 Upper QB LYS+ 72 - HA ASP- 73 3.66 18 0.35 0.39 +++++++++ +++ ++*+++ # peak 2817 # SUP 4.36 Upper HN ASN 75 - HB3 ASN 75 3.55 9 0.23 0.45 +++ +*+ + + + # peak 2839 # SUP 5.75 Upper HA VAL 71 - HG LEU 76 3.59 6 0.15 0.69 + ++ * + + # peak 2853 # SUP 1.99 Upper HB2 ASN 74 - QD2 LEU 76 3.34 6 0.17 0.47 + + + +* + # peak 2869 # SUP 3.15 Upper QD2 LEU 76 - HB2 TYR 97 3.90 20 0.69 1.12 ++++++++++++++*+++++ # peak 2871 # SUP 1.53 QE LYS+ 11 - QD2 LEU 76 # SUP 0.02 QE LYS+ 72 - QD2 LEU 76 # SUP 0.02 Upper QD1 LEU 76 - QG LYS+ 80 3.94 12 0.39 0.72 + + ++*+++++ ++ # peak 2878 # SUP 0.02 QD1 LEU 76 - HB ILE 96 # SUP 0.02 QD1 LEU 76 - HB VAL 94 # SUP 0.02 Upper HG LEU 76 - HN GLU- 77 4.54 20 0.78 1.35 ++*+++++++++++++++++ # peak 2892 # SUP 6.55 Upper HN LEU 76 - HG LEU 76 3.50 8 0.32 0.94 +* ++ + + + + # peak 2893 # SUP 8.02 Upper HN LYS+ 72 - QD1 LEU 76 4.18 20 0.57 0.72 ++++++++++++++++++*+ # peak 2900 # SUP 1.98 Upper HB3 GLU- 77 - HN ASP- 78 3.50 10 0.29 0.72 + +*+ + ++ +++ # peak 2910 # SUP 4.33 Upper QG GLU- 77 - HN ASP- 78 3.60 8 0.26 0.78 + ++*+ + + + # peak 2912 # SUP 4.20 Upper HA GLU- 77 - QB ASP- 78 3.61 20 0.59 0.72 +++++++++*++++++++++ # peak 2914 # SUP 3.41 HA ILE 96 - HB3 TYR 97 # SUP 3.59 Upper HB2 GLU- 77 - QG LYS+ 80 4.14 7 0.31 0.68 + +++ + + * # peak 2921 # SUP 2.90 Upper HB2 GLU- 77 - QB ASP- 78 3.85 6 0.17 0.66 + + ++ * + # peak 2925 # SUP 3.26 Upper HB2 GLU- 77 - QG LYS+ 80 3.70 11 0.25 0.49 + +++ + +* ++++ # peak 2929 # SUP 2.90 QG GLU- 77 - QG LYS+ 80 # SUP 3.13 Upper QD1 LEU 22 - QD1 LEU 82 2.88 9 0.33 0.77 + + ++ +*+ + + # peak 2947 # SUP 1.50 QD1 LEU 82 - QG2 VAL 94 # SUP 3.04 Upper HB3 PHE 13 - QD1 LEU 82 3.47 7 0.21 0.59 ++ + ++ +* # peak 2953 # SUP 2.25 HB3 TYR 81 - QD1 LEU 82 # SUP 3.24 Upper HN LYS+ 11 - QD2 LEU 82 4.14 20 0.71 1.10 ++++++*+++++++++++++ # peak 2989 # SUP 2.25 Upper QE PHE 9 - HB2 PHE 84 3.71 13 0.31 0.66 ++++++++ + + *++ # peak 2995 # SUP 2.47 Upper HB ILE 85 - QD1 ILE 85 2.67 9 0.28 0.49 ++ + + + ++ +* # peak 3023 # SUP 5.48 QG GLN 8 - QD1 ILE 85 # SUP 3.51 Upper HD3 ARG+ 48 - HA TRP 50 3.71 15 0.36 0.59 + +++++ +*++++ +++ # peak 3059 # SUP 1.22 Upper QD1 LEU 43 - QG2 THR 91 2.58 11 0.29 0.48 ++ + ++++ * ++ + # peak 3096 # SUP 1.76 Upper HB ILE 85 - HB3 TYR 93 3.76 7 0.29 1.07 ++ + + + + * # peak 3114 # SUP 4.25 QG GLN 8 - HB3 TYR 93 # SUP 2.46 Upper HA TYR 93 - QG2 VAL 94 3.88 11 0.36 0.97 + ++ +++ ++ +*+ # peak 3119 # SUP 4.84 Upper HG LEU 43 - HA TYR 93 3.98 10 0.25 0.60 ++*+ ++ ++ + + # peak 3120 # SUP 3.28 HA TYR 93 - HB VAL 94 # SUP 3.94 Upper HB2 TYR 93 - HN VAL 94 4.31 7 0.26 0.39 + + + * ++ + # peak 3130 # SUP 5.64 Upper HB3 LEU 82 - QG2 VAL 94 3.12 17 0.53 0.84 +++++ +++++ ++ +*+++ # peak 3141 # SUP 3.45 HB3 LEU 42 - QG2 VAL 94 # SUP 3.75 Upper HB2 LEU 82 - QG2 VAL 94 3.49 19 0.74 1.16 +++*+++++++++++++++ # peak 3142 # SUP 3.30 HB2 LEU 42 - QG2 VAL 94 # SUP 3.75 HB2 PHE 84 - QG2 VAL 94 # SUP 1.12 Upper HB3 PHE 92 - QG2 VAL 94 3.72 7 0.27 0.49 + + +++ + * # peak 3143 # SUP 3.71 Upper HB2 PHE 92 - QG2 VAL 94 4.33 18 0.62 0.88 +++ +++++*++ +++++++ # peak 3144 # SUP 2.20 HB3 TRP 67 - QG2 VAL 94 # SUP 1.22 Upper QG2 VAL 94 - HB ILE 95 4.44 20 0.80 1.32 +++++++++++++++++*++ # peak 3164 # SUP 6.78 Upper HB2 GLN 83 - QG2 ILE 95 4.37 10 0.31 0.69 +*++ + ++ +++ # peak 3174 # SUP 0.75 Upper QG2 VAL 94 - HG12 ILE 95 4.20 17 0.52 1.03 ++ + ++ +++++++++*++ # peak 3180 # SUP 6.67 Upper QG2 ILE 95 - QD1 ILE 95 2.57 14 0.44 0.66 +++*+++ +++ ++++ # peak 3184 # SUP 6.93 Upper QG2 VAL 94 - QD1 ILE 95 3.45 14 0.39 0.66 + ++ ++++ *+++ +++ # peak 3185 # SUP 9.04 QD1 ILE 85 - QG2 VAL 94 # SUP 3.43 Upper HN ILE 95 - HG13 ILE 95 4.17 7 0.27 0.58 +* + + +++ # peak 3213 # SUP 6.48 Upper QD1 ILE 95 - HN ILE 96 4.19 16 0.55 0.77 * +++++++ ++++ ++++ # peak 3220 # SUP 6.61 Upper QD1 LEU 82 - QD1 ILE 96 3.93 6 0.19 0.51 * + + ++ + # peak 3233 # SUP 0.75 Upper HB ILE 96 - QD1 ILE 96 2.51 14 0.48 0.70 +*+ ++ ++++++ + ++ # peak 3235 # SUP 4.31 Upper QD2 LEU 82 - QG1 ILE 96 3.64 10 0.29 0.65 + ++ + + ++ + +* # peak 3242 # SUP 0.75 Upper QG2 ILE 96 - HB2 TYR 97 3.63 18 0.59 0.88 +++*++++++ ++++++++ # peak 3246 # SUP 3.99 Upper QD2 LEU 76 - HN TYR 81 4.12 18 0.51 0.74 + ++*++++ ++++++++++ # peak 3269 # SUP 1.99 Upper HG3 PRO 33 - HA LYS+ 55 4.05 11 0.40 1.06 + + + + + * +++ + + # peak 3291 # SUP 3.54 HG3 PRO 33 - HA ALA 34 # SUP 2.91 HG3 PRO 33 - HA ARG+ 53 # SUP 0.34 Upper HD2 PRO 33 - QG PRO 35 3.81 17 0.68 0.93 +++ +++++* +++++++ + # peak 3296 # SUP 2.20 Upper QB SER 19 - HB3 LYS+ 20 3.44 9 0.25 0.54 * + +++ ++++ # peak 3315 # SUP 3.41 HA GLU- 16 - HB3 LYS+ 17 # SUP 5.17 Upper QG2 ILE 85 - QE TYR 93 4.31 14 0.47 1.11 + + ++++++* +++ ++ # peak 125 # SUP 1.89 QD2 LEU 82 - QE TYR 93 # SUP 0.24 QG2 VAL 52 - QE TYR 93 # SUP 0.31 Upper QD TYR 97 - HA1 GLY 98 5.15 16 0.54 0.69 +++ +++ ++++*++ + ++ # peak 136 # SUP 2.49 Upper HB3 GLN 83 - QD TYR 97 4.41 8 0.31 0.66 + +* ++ ++ + # peak 140 # SUP 1.20 Upper HB2 LEU 63 - QD PHE 92 4.60 12 0.35 0.89 ++++++ * + + +++ # peak 162 # SUP 0.84 HB3 PHE 84 - QD PHE 92 # SUP 0.02 Upper QD TYR 45 - HN VAL 94 4.25 18 0.53 0.81 ++++++++*++ ++++ +++ # peak 184 # SUP 2.81 Upper HA TYR 81 - QE TYR 97 4.23 7 0.19 0.41 + + + +*+ + # peak 197 # SUP 0.18 Upper HA TYR 31 - QE TYR 31 4.24 17 0.63 1.23 +++++++ +*++ +++++ + # peak 198 # SUP 3.47 HA GLU- 6 - QE TYR 31 # SUP 0.67 Upper HG3 GLN 83 - QE TYR 97 3.91 8 0.24 0.67 +*+ + + + + + # peak 206 # SUP 2.41 QE TYR 31 - QB ARG+ 88 # SUP 0.75 Upper HN PHE 28 - QD TYR 31 5.07 9 0.25 0.63 + ++ + + + + +* # peak 221 # SUP 2.01 QD TYR 31 - HN ASP- 87 # SUP 0.47 Upper QD PHE 32 - HE2 LYS+ 56 4.94 13 0.33 0.89 +++ + + ++++ +*+ + # peak 236 # SUP 4.66 QD PHE 32 - HD3 PRO 35 # SUP 2.94 Upper QE PHE 32 - HA PRO 33 4.11 9 0.24 0.58 ++ + + + + + *+ # peak 239 # SUP 4.14 HA ASN 29 - QE PHE 32 # SUP 0.75 Upper QE PHE 32 - HG3 ARG+ 53 4.34 20 1.34 1.62 *+++++++++++++++++++ # peak 244 # SUP 1.29 QE PHE 32 - HG2 ARG+ 53 # SUP 0.99 HB3 LYS+ 17 - QE PHE 32 # SUP 0.02 QE PHE 32 - HD2 LYS+ 55 # SUP 0.47 Upper QD PHE 36 - QG PRO 37 4.46 20 0.72 1.00 ++++*+++++++++++++++ # peak 255 # SUP 2.67 Upper HN GLN 8 - QD PHE 32 4.92 20 0.96 1.31 +++++*++++++++++++++ # peak 257 # SUP 0.75 Upper QE PHE 9 - QE LYS+ 11 4.57 11 0.43 0.91 ++ *+ ++ + ++ ++ # peak 274 # SUP 0.55 Upper HN LEU 26 - QD PHE 28 4.61 12 0.40 0.83 + + + + + ++++ *++ # peak 281 # SUP 3.15 Upper QG2 ILE 24 - QD PHE 28 3.89 10 0.26 0.46 ++ ++ ++ *+ ++ # peak 282 # SUP 6.01 Upper QE PHE 9 - HN PHE 84 4.61 20 1.06 1.26 +++++++++++++++++*++ # peak 287 # SUP 3.30 Upper QE PHE 32 - HN MET 54 5.06 8 0.21 0.67 + + + + + * + + # peak 301 # SUP 4.00 Angle PSI VAL 7 141.00 161.00 11 9.78 47.11 + + +++*++ ++ + Angle PHI GLN 8 224.00 260.00 14 12.78 49.60 + + + ++++*++++++ Angle PSI GLN 8 146.00 172.00 19 14.18 20.52 +++++++*+++++++++++ Angle PHI PHE 9 190.00 234.00 20 9.83 16.68 ++++++++++++*+++++++ Angle PSI MET 10 134.00 158.00 19 10.27 15.26 ++++++++++ ++++++++* Angle PHI PHE 13 227.00 293.00 10 6.51 17.48 ++++ ++ ++ *+ Angle PHI SER 15 286.00 306.00 8 3.55 8.28 ++ ++ ++ + * Angle PHI GLU- 16 277.00 299.00 8 3.48 9.27 + * + + ++ ++ Angle PHI LYS+ 17 250.00 290.00 15 9.56 19.45 ++ ++*++ ++++ + +++ Angle PSI LYS+ 17 320.00 0.00 15 7.38 13.82 +++ + +++ ++++++*+ Angle PHI SER 21 200.00 268.00 13 6.19 12.04 ++ +++ + + + ++* ++ Angle PSI SER 21 142.00 168.00 6 3.94 16.53 + ++ * + + Angle PSI GLU- 23 109.00 131.00 11 5.00 14.08 *+++ ++ + + + ++ Angle PSI ILE 24 110.00 132.00 19 12.49 16.14 +++*+++++++++++++++ Angle PHI LEU 26 286.00 310.00 10 4.03 11.17 ++++*+ + ++ + Angle PSI LEU 26 313.00 337.00 6 3.32 7.30 *+ + + + + Angle PHI ASN 29 284.00 304.00 9 4.25 7.62 +++ + ++ + + * Angle PSI ASN 29 314.00 336.00 17 6.99 13.39 ++++++++++*+++ +++ Angle PSI GLU- 30 314.00 348.00 7 3.44 14.89 + + ++ ++* Angle PHI TYR 31 253.00 291.00 20 21.32 27.25 +++++++++++++*++++++ Angle PSI TYR 31 333.00 9.00 19 11.05 31.04 +++++++++++++++++* + Angle PSI PRO 33 137.00 161.00 20 76.79 84.11 ++++++++*+++++++++++ Angle PHI ALA 34 211.00 263.00 20 94.70 103.81 +++*++++++++++++++++ Angle PSI ALA 34 132.00 160.00 20 137.30 140.00 +++++++++++++++++*++ Angle PSI PRO 35 131.00 155.00 20 112.78 118.78 +*++++++++++++++++++ Angle PHI PHE 36 224.00 290.00 20 67.38 73.13 ++++++++++++++++++*+ Angle PSI PHE 36 109.00 147.00 20 46.46 48.17 *+++++++++++++++++++ Angle PSI PRO 37 137.00 159.00 18 10.27 16.42 +++ +++++*++++++++ + Angle PSI VAL 40 140.00 162.00 11 5.37 10.47 ++ ++ ++ *++ + + Angle PHI LEU 42 218.00 250.00 20 19.36 26.19 +++++++++++++++++*++ Angle PSI LEU 43 139.00 169.00 11 4.84 10.25 + +++ *++++ + + Angle PHI THR 51 246.00 274.00 20 13.38 17.94 +++++*++++++++++++++ Angle PHI VAL 52 235.00 257.00 6 2.97 8.15 + + + + * + Angle PSI VAL 52 119.00 155.00 7 4.44 9.76 + + + +* + + Angle PHI MET 54 223.00 249.00 9 3.84 13.22 + + + + + + + + * Angle PSI MET 54 122.00 158.00 6 3.98 17.86 + + + + * + Angle PSI LYS+ 55 126.00 160.00 7 3.66 14.34 + + + +* ++ Angle PSI LYS+ 56 108.00 128.00 11 5.82 13.52 * + + + ++ + + +++ Angle PSI ARG+ 57 99.00 131.00 19 13.09 25.65 ++++++*+++++++ +++++ Angle PHI GLU- 59 249.00 269.00 19 15.09 25.64 ++++++*++++++++++ ++ Angle PHI PHE 62 219.00 251.00 10 5.51 15.65 + ++ + + *+++ + Angle PSI PHE 62 133.00 161.00 6 2.97 9.87 + * ++ + + Angle PHI LEU 63 258.00 278.00 13 6.63 14.89 + +++ + + ++*++++ Angle PSI LEU 63 104.00 142.00 6 3.73 11.51 + +* + + + Angle PHI VAL 65 277.00 303.00 18 11.22 20.92 ++ +++ ++++++++*++++ Angle PHI PHE 70 287.10 307.10 12 6.76 15.00 + + +++ + + * ++++ Angle PSI VAL 71 306.00 326.00 10 6.24 12.84 +++ ++ + +* ++ Angle PHI ASP- 73 283.00 303.00 6 4.53 10.81 * + + ++ + Angle PSI ASP- 73 321.00 341.00 12 5.43 10.60 + + ++++ * ++++ + Angle PSI ASN 74 340.00 14.00 6 3.17 9.43 + *+ + + + Angle PHI LEU 76 50.00 70.00 20 10.89 16.96 ++++++++++++++++*+++ Angle PSI LEU 76 7.00 49.00 8 4.31 18.08 ++ +++ + * + Angle PHI ASP- 78 273.00 307.00 19 9.48 14.25 +++++++++*+++++++ ++ Angle PSI LYS+ 80 135.00 163.00 20 18.32 23.00 +++++++++++++++++++* Angle PHI LEU 82 225.00 249.00 12 4.80 9.25 + + *+++ + +++++ Angle PSI LEU 82 123.00 155.00 20 16.91 23.97 ++++++*+++++++++++++ Angle PHI GLN 83 212.00 248.00 13 5.84 9.82 +++*+ + +++ ++++ Angle PHI PHE 84 232.00 258.00 18 10.50 19.21 +++++++++++++ +++*+ Angle PSI ILE 85 116.00 136.00 8 5.68 22.61 + + + *++ + + Angle PSI ARG+ 90 109.00 147.00 20 35.50 41.65 ++++++++++++++++++*+ Angle PHI THR 91 224.00 256.00 20 23.71 27.94 +++++++++*++++++++++ Angle PSI THR 91 118.00 140.00 8 5.02 13.43 + + + *+ ++ + Angle PSI PHE 92 123.00 155.00 14 8.76 20.45 ++ + ++*++++ +++ + Angle PSI TYR 93 114.00 136.00 13 7.78 18.33 ++++ +++ * ++++ + Angle PSI VAL 94 118.00 156.00 15 6.89 12.59 + ++ ++++++++*+ ++ Angle PHI ILE 96 242.00 266.00 6 3.42 9.11 + + +* + + 277 violated distance constraints. 66 violated angle constraints. RMSDs for residues 5..95: Average backbone RMSD to mean : 0.68 +/- 0.13 A (0.53..1.01 A) Average heavy atom RMSD to mean : 1.27 +/- 0.16 A (1.01..1.69 A)