Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 195.15 226 164.0 1.35 99 66.3 0.87 46 1154.8126.32 2 196.32 227 166.2 1.41 90 69.1 0.85 62 1209.1126.41 3 196.88 232 166.6 1.21 102 69.5 0.97 55 1193.0127.05 4 199.00 244 174.8 1.47 102 69.2 0.82 52 1086.0127.25 5 200.70 224 161.2 1.49 113 75.9 0.78 57 1205.2128.31 6 201.07 221 167.5 1.55 97 67.8 0.85 54 1135.0135.73 7 201.21 223 168.2 1.54 106 74.1 0.73 60 1168.1128.17 8 201.37 230 172.0 1.20 102 69.7 0.87 58 1165.9126.80 9 201.51 259 178.2 1.37 105 70.3 0.94 51 1105.9126.64 10 202.12 233 167.3 1.64 104 67.9 0.70 59 1221.2126.89 11 202.59 247 173.5 1.45 96 68.6 0.70 56 1138.3129.65 12 202.78 237 169.6 1.53 107 68.6 0.85 57 1232.3126.89 13 204.59 232 170.2 1.49 110 73.8 0.90 49 1130.8129.54 14 204.75 223 171.5 1.40 97 70.1 0.71 61 1277.2127.08 15 204.92 231 171.0 1.36 97 68.8 0.64 55 1171.4128.10 16 205.00 239 175.3 1.42 114 70.0 0.82 49 1145.2128.50 17 205.50 231 171.9 1.55 130 78.0 0.73 53 1180.1127.70 18 205.54 237 170.1 1.31 126 76.8 0.82 54 1182.2126.87 19 205.75 241 174.3 1.43 108 73.2 0.99 55 1212.0127.79 20 206.06 227 170.8 1.82 102 69.2 0.71 55 1144.1126.88 Ave 202.14 233 170.2 1.45 105 70.8 0.81 55 1172.9127.93 +/- 3.21 9 4.0 0.14 10 3.2 0.09 4 44.5 2.01 Min 195.15 221 161.2 1.20 90 66.3 0.64 46 1086.0126.32 Max 206.06 259 178.2 1.82 130 78.0 0.99 62 1277.2135.73 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 GLU- 6 - QG1 VAL 7 5.02 7 0.17 0.50 + * + +++ + # peak 692 # SUP 3.55 Upper HN VAL 7 - QG2 ILE 85 4.48 12 0.43 1.14 ++ + +++++ ++* + # peak 699 # SUP 4.24 Upper HN GLN 8 - HE ARG+ 90 4.53 20 1.15 1.82 +++++++++++++++++++* # peak 711 # SUP 2.25 HN GLN 8 - QE PHE 32 # SUP 0.24 Upper HN GLN 8 - QG2 ILE 85 5.21 16 0.59 1.11 ++++ ++++++++* ++ + # peak 719 # SUP 7.02 Upper HN PHE 9 - QD PHE 92 5.20 11 0.40 0.93 +++ + + + ++ + + * # peak 739 # SUP 0.67 Upper HN LEU 43 - HN PHE 92 4.60 10 0.34 0.78 + *++ ++ + +++ # peak 764 # SUP 4.27 Upper HN PHE 13 - HB2 TYR 81 4.74 9 0.29 0.90 + +* + + ++ ++ # peak 794 # SUP 2.57 Upper QG PRO 12 - HN PHE 13 4.31 20 0.50 0.63 +++++++++*++++++++++ # peak 796 # SUP 4.42 Upper HN ILE 14 - HB2 GLU- 16 4.97 20 0.67 0.97 +++++++++++++++*++++ # peak 808 # SUP 2.72 HB2 LYS+ 11 - HN ILE 14 # SUP 0.02 Upper HG12 ILE 14 - HN SER 15 4.99 8 0.28 0.36 + ++ + + + * + # peak 829 # SUP 6.88 Upper HG13 ILE 14 - HN SER 15 4.95 16 0.39 0.56 + +++ +++++ +++++*+ # peak 830 # SUP 6.88 Upper HN SER 18 - HA SER 19 4.55 20 0.56 0.72 ++++++++*+++++++++++ # peak 878 # SUP 2.19 Upper HN ILE 14 - HN SER 19 5.19 17 0.41 0.58 ++*++++++++++ + +++ # peak 890 # SUP 3.20 Upper HN SER 19 - HA LYS+ 20 4.89 19 0.36 0.45 +++++++ +++++*++++++ # peak 893 # SUP 2.44 Upper HN SER 19 - HB3 LYS+ 20 4.49 13 0.38 0.55 ++++++ +++++ +* # peak 900 # SUP 3.54 HB ILE 14 - HN SER 19 # SUP 1.22 Upper HG3 LYS+ 17 - HN LYS+ 20 4.03 20 0.67 1.01 +++++++++++++*++++++ # peak 912 # SUP 1.53 HN LYS+ 20 - HG3 LYS+ 72 # SUP 0.49 Upper HB2 LYS+ 20 - HN SER 21 4.29 6 0.12 0.45 + + + +* + # peak 926 # SUP 4.04 Upper HN SER 21 - HB2 LEU 63 4.53 17 0.50 0.83 ++ + +++++++++++++* # peak 928 # SUP 2.15 HN SER 21 - HG3 LYS+ 72 # SUP 0.75 Upper HN SER 21 - QG2 THR 64 5.13 20 0.73 1.05 +++++++++++++++++++* # peak 929 # SUP 0.84 QG2 ILE 14 - HN SER 21 # SUP 0.02 Upper QE LYS+ 11 - HN LEU 22 5.20 7 0.24 0.89 + *+ + +++ # peak 942 # SUP 4.14 QE LYS+ 20 - HN LEU 22 # SUP 0.71 Upper HN LEU 22 - QG2 THR 64 4.56 20 0.77 1.12 ++++++++++++++++*+++ # peak 947 # SUP 2.97 Upper HN GLU- 23 - QD PHE 62 5.29 14 0.36 0.60 +++ + +++ +++ +++ * # peak 954 # SUP 1.74 Upper HN GLU- 23 - QD1 LEU 82 4.50 17 0.50 1.00 +++ ++++++++++ ++ +* # peak 962 # SUP 2.43 HN GLU- 23 - HB3 LEU 82 # SUP 1.40 Upper HD3 PRO 25 - HN LEU 26 4.26 20 0.94 1.06 +++++++++++++++*++++ # peak 983 # SUP 4.41 HB ILE 24 - HN LEU 26 # SUP 0.88 Upper HN PHE 32 - HG12 ILE 38 4.69 20 1.13 1.30 ++++++++++*+++++++++ # peak 1048 # SUP 0.02 HN PHE 32 - HB VAL 61 # SUP 0.02 HB3 PRO 25 - HN PHE 32 # SUP 0.02 HN PHE 32 - HB2 LYS+ 55 # SUP 0.02 HN PHE 32 - HG3 ARG+ 53 # SUP 0.02 Upper HN ALA 34 - HA PRO 37 3.61 20 0.54 0.97 +++++*++++++++++++++ # peak 1056 # SUP 0.75 Upper QB PHE 32 - HN PHE 36 3.60 20 0.96 1.12 ++++++++++++++*+++++ # peak 1065 # SUP 1.46 Upper HN PHE 36 - HB2 PRO 37 4.27 20 1.05 1.08 +++*++++++++++++++++ # peak 1067 # SUP 3.92 Upper HN THR 39 - HE ARG+ 90 5.15 20 0.84 1.49 ++++++++++++*+++++++ # peak 1082 # SUP 1.19 Upper HB2 PRO 33 - HN THR 39 4.70 20 1.04 1.38 +++++*++++++++++++++ # peak 1085 # SUP 1.39 Upper HN VAL 40 - HA THR 91 4.88 12 0.39 0.85 ++ + ++ +++++ *+ # peak 1094 # SUP 1.01 HN VAL 40 - HA LEU 42 # SUP 0.98 Upper HB THR 39 - HN VAL 40 4.05 9 0.28 0.49 ++ ++*+ ++ + # peak 1098 # SUP 3.73 Upper HN VAL 40 - HB VAL 52 4.64 20 0.79 0.96 +++++++++++++++*++++ # peak 1100 # SUP 2.58 HB ILE 38 - HN VAL 40 # SUP 2.16 HN VAL 40 - HB2 ARG+ 53 # SUP 3.09 HG2 PRO 33 - HN VAL 40 # SUP 0.75 Upper HN VAL 40 - HG3 ARG+ 53 4.73 10 0.35 1.00 +++ *++++ ++ # peak 1101 # SUP 1.39 HG12 ILE 38 - HN VAL 40 # SUP 2.32 Upper HN LEU 42 - HE3 TRP 67 5.10 14 0.44 0.79 + ++ +++*++++ +++ # peak 1117 # SUP 2.17 Upper HN LEU 43 - QG2 VAL 52 4.41 20 1.00 1.43 +++++++++*++++++++++ # peak 1129 # SUP 1.05 HN LEU 43 - QD2 LEU 82 # SUP 0.57 Upper HN ASP- 44 - HN VAL 94 4.64 7 0.27 0.92 + + *+ + ++ # peak 1132 # SUP 4.62 Upper HA SER 49 - HN THR 51 4.97 20 0.81 1.09 ++++++++++++++++++*+ # peak 1168 # SUP 2.24 Upper HE1 TRP 50 - HA ASP- 73 4.85 19 0.48 0.80 +++++++++*++++++++ + # peak 1180 # SUP 0.75 Upper HN VAL 40 - HN MET 54 5.01 15 0.54 0.87 ++++++++++ * ++++ # peak 1198 # SUP 1.87 Upper HA PRO 33 - HN MET 54 4.91 20 1.16 1.48 +++++*++++++++++++++ # peak 1202 # SUP 2.03 Upper HN LYS+ 55 - HA THR 64 4.67 18 0.47 0.82 +++++++++++++*++ ++ # peak 1216 # SUP 2.06 Upper HN LYS+ 55 - HG LEU 63 4.44 20 0.48 0.94 +++++*++++++++++++++ # peak 1225 # SUP 3.63 HN LYS+ 55 - HB3 LEU 63 # SUP 3.17 Upper HN LYS+ 56 - HD2 LYS+ 56 3.92 7 0.23 0.79 + + *+++ + # peak 1231 # SUP 7.86 Upper HN ARG+ 57 - HA LYS+ 60 4.18 20 0.46 0.66 ++++++++++*+++++++++ # peak 1242 # SUP 1.81 HN GLY 58 - HA LYS+ 60 # SUP 0.66 Upper HB3 LYS+ 55 - HN ARG+ 57 3.99 18 0.47 0.72 *++ +++++++++++++++ # peak 1243 # SUP 2.76 HN ARG+ 57 - QD LYS+ 60 # SUP 1.89 HD3 LYS+ 55 - HN ARG+ 57 # SUP 2.76 HN GLY 58 - QD LYS+ 60 # SUP 0.50 Upper HG2 LYS+ 56 - HN ARG+ 57 4.58 13 0.30 0.45 +++++++++* + ++ # peak 1246 # SUP 5.19 HG2 LYS+ 56 - HN GLY 58 # SUP 1.16 Upper HB2 GLU- 23 - HN PHE 62 4.44 6 0.23 0.91 + +* + + + # peak 1261 # SUP 2.19 QD LYS+ 60 - HN PHE 62 # SUP 1.44 HD3 LYS+ 55 - HN PHE 62 # SUP 0.96 Upper HB3 LYS+ 60 - HN PHE 62 4.79 12 0.30 0.47 ++ + +++*+ ++++ # peak 1262 # SUP 1.84 QG LYS+ 55 - HN PHE 62 # SUP 1.34 Upper HG2 MET 54 - HN LEU 63 4.64 14 0.35 0.54 + + +*+++++ ++ +++ # peak 1306 # SUP 2.62 Upper HA PHE 62 - HN THR 64 4.94 9 0.31 0.49 ++ + ++ +*+ + # peak 1311 # SUP 2.25 HA VAL 52 - HN THR 64 # SUP 1.66 Upper HG2 ARG+ 53 - HN VAL 65 4.92 19 0.50 0.95 +++ +++*++++++++++++ # peak 1323 # SUP 0.71 HG3 ARG+ 53 - HN VAL 65 # SUP 1.36 HD2 LYS+ 55 - HN VAL 65 # SUP 0.10 Upper HZ2 TRP 50 - HN ASP- 73 4.48 19 0.49 0.87 +++++++* +++++++++++ # peak 1408 # SUP 0.75 HN ASP- 73 - HD2 HIS 99 # SUP 0.02 Upper HZ2 TRP 67 - HN LEU 76 4.93 20 0.95 1.18 +++++++++++++++++*++ # peak 1419 # SUP 0.63 Upper HB3 PHE 13 - HN LEU 76 4.34 18 0.58 1.23 ++++ +++++++++++ ++* # peak 1481 # SUP 0.75 Upper HN ILE 14 - HN ASP- 78 4.60 20 0.73 1.01 +++++++++++++++++++* # peak 1497 # SUP 2.66 Upper HN TYR 81 - HG LEU 82 4.18 20 0.79 1.73 +++++++++++++++++++* # peak 1540 # SUP 3.10 Upper HN GLN 83 - QD TYR 93 4.59 19 0.73 1.10 +++++ ++++++++*+++++ # peak 1555 # SUP 1.15 HH2 TRP 67 - HN GLN 83 # SUP 1.08 Upper QG2 VAL 7 - HN TYR 86 4.90 8 0.31 1.13 ++ + + +++ * # peak 1593 # SUP 4.35 Upper HN ASP- 89 - HB THR 91 4.84 9 0.22 0.62 + ++ ++ * +++ # peak 1612 # SUP 2.21 Upper HG2 ARG+ 88 - HN ASP- 89 4.60 6 0.18 0.65 + + ++ * + # peak 1616 # SUP 5.47 Upper QG1 VAL 7 - HN ASP- 89 4.94 8 0.26 0.72 + *+ + + ++ + # peak 1617 # SUP 2.01 Upper HN ASP- 89 - HN THR 91 4.35 13 0.44 1.09 +++ ++ ++++ ++*+ # peak 1620 # SUP 5.94 Upper HN ARG+ 90 - QG2 THR 91 5.07 7 0.28 0.73 +++ * + + + # peak 1637 # SUP 3.48 Upper HB3 ASP- 89 - HN THR 91 4.50 16 0.47 0.92 +*+++++ + ++++ ++++ # peak 1646 # SUP 3.78 HB2 GLN 8 - HN THR 91 # SUP 0.24 Upper HB ILE 85 - HN TYR 93 4.19 16 0.64 1.11 +++ + ++ *++++++++ + # peak 1656 # SUP 2.25 HB2 LEU 82 - HN TYR 93 # SUP 0.25 Upper HG LEU 42 - HN TYR 93 5.01 17 0.56 1.04 ++ ++*++ ++++++++++ # peak 1657 # SUP 2.36 Upper HB3 LEU 42 - HN TYR 93 4.98 7 0.27 0.68 ++ ++ + +* # peak 1658 # SUP 0.02 QG2 THR 39 - HN TYR 93 # SUP 0.02 QE MET 54 - HN TYR 93 # SUP 0.02 QG2 THR 4 - HN TYR 93 # SUP 0.02 Upper QE TYR 93 - HN VAL 94 4.66 20 0.58 0.82 ++++++++++++++++++*+ # peak 1663 # SUP 5.41 Upper HB3 PHE 92 - HN VAL 94 4.28 20 0.96 1.27 ++++++++++*+++++++++ # peak 1665 # SUP 4.07 Upper QG2 THR 91 - HN VAL 94 5.01 19 0.65 0.93 +++ +++++++++++++++* # peak 1673 # SUP 2.13 QG2 ILE 85 - HN VAL 94 # SUP 1.43 Upper QD TYR 93 - HN ILE 95 5.09 9 0.29 0.49 + + *+ ++ + + + # peak 1677 # SUP 3.21 HH2 TRP 67 - HN ILE 95 # SUP 0.90 Upper QG2 VAL 94 - HN ILE 96 4.77 19 0.60 0.85 +++++++++ ++++++++*+ # peak 1697 # SUP 3.69 Upper HA LYS+ 11 - QE LYS+ 11 4.06 6 0.19 0.60 + ++ ++* # peak 107 # SUP 4.02 Upper QG2 ILE 14 - HG12 ILE 14 2.71 20 0.44 0.47 ++*+++++++++++++++++ # peak 163 # SUP 6.14 Upper HB ILE 14 - QD1 ILE 14 2.70 20 0.46 0.48 ++*+++++++++++++++++ # peak 179 # SUP 7.26 Upper HB3 LYS+ 17 - HG2 LYS+ 17 2.74 17 0.29 0.32 +++* ++ +++++ ++++++ # peak 221 # SUP 7.00 Upper HA LYS+ 17 - HG2 LYS+ 17 3.22 20 0.53 0.86 ++++*+++++++++++++++ # peak 225 # SUP 6.31 Upper HB2 LYS+ 17 - HG3 LYS+ 17 2.74 17 0.29 0.32 +++* ++ +++++ ++++++ # peak 233 # SUP 7.14 Upper HG3 LYS+ 17 - QE LYS+ 17 2.98 13 0.32 0.52 ++ *++++ +++ + ++ # peak 238 # SUP 6.98 Upper HA LEU 22 - QD1 LEU 22 3.27 7 0.18 0.52 + * + ++ ++ # peak 673 # SUP 6.26 Upper HA LYS+ 72 - HG2 LYS+ 72 3.39 11 0.21 0.40 +* ++ + ++++ + + # peak 933 # SUP 4.13 Upper QG2 ILE 24 - QD1 ILE 24 2.43 7 0.26 0.82 + + + + *+ + # peak 1086 # SUP 6.65 Upper HA ILE 24 - QD1 ILE 24 3.16 15 0.48 0.82 +++* +++++ ++ + +++ # peak 1102 # SUP 6.76 Upper QB ALA 34 - HD3 PRO 37 3.93 20 0.55 0.65 ++*+++++++++++++++++ # peak 1478 # SUP 3.37 Upper QG2 VAL 52 - HA2 GLY 66 4.05 8 0.34 0.92 ++ + + +++ * # peak 1511 # SUP 2.38 Upper HA GLN 8 - QG2 ILE 85 3.89 15 0.54 1.22 ++ + ++ ++++*++++ + # peak 1516 # SUP 5.57 Upper HB2 GLN 8 - QG2 ILE 85 3.89 7 0.25 1.09 + + * +++ + # peak 1517 # SUP 6.74 Upper QG1 VAL 7 - QG GLN 8 3.97 17 0.50 1.03 +++++++++* ++++ ++ + # peak 1518 # SUP 4.12 Upper QG2 VAL 7 - QG GLN 8 3.95 16 0.62 1.38 +++ + ++ ++*++++++ + # peak 1519 # SUP 4.12 QG2 VAL 7 - HB ILE 85 # SUP 0.59 Upper QG2 VAL 7 - HA ARG+ 88 3.58 10 0.40 1.09 +++ + * ++++ + # peak 1521 # SUP 2.21 Upper QG1 VAL 7 - HD3 ARG+ 90 3.58 8 0.27 1.08 + ++ +* ++ + # peak 1523 # SUP 2.31 QG1 VAL 7 - HB3 TYR 86 # SUP 1.14 Upper HB VAL 7 - HN GLN 8 3.24 9 0.38 1.07 ++ + ++++* + # peak 1534 # SUP 5.76 Upper QG2 VAL 7 - QE TYR 31 3.82 13 0.39 0.81 +*++++ + + +++ ++ # peak 1538 # SUP 2.68 Upper QG2 VAL 7 - HN GLN 8 3.67 20 0.66 0.82 +*++++++++++++++++++ # peak 1542 # SUP 6.10 Upper HN VAL 7 - QG1 VAL 7 3.38 6 0.22 0.46 ++ * +++ # peak 1547 # SUP 5.95 Upper HN GLN 8 - HB2 GLN 8 3.42 15 0.34 0.61 +++ + ++ ++*++ ++++ # peak 1550 # SUP 5.95 Upper HN GLN 8 - HB3 GLN 8 3.50 12 0.25 0.53 + ++* ++ + +++++ # peak 1556 # SUP 6.29 Upper QG GLN 8 - HN PHE 9 3.53 18 0.52 0.75 +++++++++++ ++ *++++ # peak 1558 # SUP 3.18 Upper HG3 MET 10 - HN LYS+ 11 3.79 14 0.37 0.62 *++++ +++ + +++++ # peak 1571 # SUP 5.18 Upper QG GLN 8 - QG2 ILE 85 3.77 9 0.27 1.53 +++ + + *++ + # peak 1579 # SUP 6.01 Upper HB3 LYS+ 11 - QD PRO 12 3.60 9 0.24 0.55 +* +++ + + + + # peak 1597 # SUP 4.88 Upper HA PHE 13 - QD1 ILE 14 4.09 9 0.31 0.51 + ++ + + * + + + # peak 1619 # SUP 5.59 Upper HB3 PHE 13 - HG LEU 82 4.13 19 0.71 1.04 +++++++++++++ +++*++ # peak 1628 # SUP 1.85 Upper HN ILE 14 - HG13 ILE 14 3.89 20 0.69 0.96 +++++++++++++*++++++ # peak 1649 # SUP 7.01 Upper QD1 ILE 14 - QE LYS+ 17 3.54 8 0.27 0.67 + + + + ++* + # peak 1651 # SUP 1.27 Upper HA GLU- 68 - HB VAL 71 3.27 8 0.20 0.57 * + ++ + +++ # peak 1658 # SUP 3.24 HA GLU- 68 - QB PHE 70 # SUP 3.48 Upper HB3 GLU- 16 - HN LYS+ 17 3.79 11 0.32 0.65 +++ *+ +++ ++ + # peak 1671 # SUP 7.36 Upper HA SER 15 - HN LYS+ 17 3.46 20 0.46 0.61 ++++*+++++++++++++++ # peak 1689 # SUP 4.38 Upper HN LYS+ 17 - HB2 SER 18 3.66 9 0.31 0.46 +++ *+ + ++ + # peak 1709 # SUP 5.37 Upper HB3 LYS+ 17 - QD2 LEU 22 3.00 19 0.73 1.03 ++++++++++++++++*++ # peak 1750 # SUP 1.44 HG2 ARG+ 53 - QD2 LEU 63 # SUP 4.31 QD2 LEU 22 - HG LEU 82 # SUP 1.42 HG3 ARG+ 53 - QD2 LEU 63 # SUP 4.57 HD2 LYS+ 55 - QD2 LEU 63 # SUP 2.24 Upper QD2 LEU 22 - HA ILE 24 4.03 14 0.36 0.57 +++ ++ ++ +++++ *+ # peak 1754 # SUP 2.03 QD ARG+ 53 - QD2 LEU 63 # SUP 2.53 QD2 LEU 22 - HB2 TRP 67 # SUP 1.49 HA ILE 24 - QD2 LEU 63 # SUP 0.41 Upper HN LYS+ 17 - QD2 LEU 22 3.21 10 0.30 0.70 + + +++ ++ + +* # peak 1774 # SUP 0.75 QE PHE 32 - QD2 LEU 63 # SUP 0.02 Upper QG2 ILE 24 - HN PHE 28 4.05 13 0.38 0.58 ++ +*+ ++++++ ++ # peak 1825 # SUP 4.58 QG2 ILE 24 - HN LEU 26 # SUP 2.30 Upper HN ILE 24 - QD1 ILE 24 3.68 7 0.20 0.47 +* +++ + + # peak 1834 # SUP 7.06 Upper HA PRO 25 - QE PHE 32 4.19 20 0.58 0.76 ++++++++*+++++++++++ # peak 1842 # SUP 1.33 HN LYS+ 17 - HA SER 19 # SUP 2.76 Upper QD1 ILE 24 - HD2 PRO 25 4.10 13 0.52 1.04 + ++++* ++ ++ ++ + # peak 1856 # SUP 0.02 Upper QD1 ILE 24 - HD3 PRO 25 4.43 14 0.33 0.72 +++* +++++ + ++ ++ # peak 1857 # SUP 4.85 Upper QD1 LEU 26 - HB2 GLU- 59 3.25 17 0.51 0.70 +++++ +*+++++ +++++ # peak 1871 # SUP 3.75 Upper QD1 LEU 26 - HN GLY 27 3.96 12 0.36 0.80 +++ ++++* +++ + # peak 1886 # SUP 6.07 Upper QB GLU- 30 - HA TYR 31 3.58 6 0.22 0.52 ++* + + + # peak 1916 # SUP 3.42 HD3 LYS+ 55 - HB THR 64 # SUP 1.15 Upper HA GLU- 30 - HN TYR 31 3.09 20 0.50 0.54 +++++++++++++++++++* # peak 1921 # SUP 3.07 Upper QB ALA 34 - HB3 PRO 37 3.94 20 0.96 1.04 ++*+++++++++++++++++ # peak 1934 # SUP 2.25 Upper QB ALA 34 - QG PRO 37 3.71 20 0.77 0.91 ++*+++++++++++++++++ # peak 1938 # SUP 2.25 Upper HN PHE 36 - HB3 PRO 37 3.48 20 0.87 0.90 ++++++++*+++++++++++ # peak 1955 # SUP 3.92 Upper HG2 PRO 33 - HD3 PRO 35 3.38 20 1.06 1.15 +++++++++++++++++++* # peak 1958 # SUP 5.15 Upper QB PHE 32 - HD3 PRO 35 3.79 18 0.34 0.46 +++++ ++++ ++++++*++ # peak 1960 # SUP 6.48 Upper HA ALA 34 - HD3 PRO 35 3.31 20 0.42 0.47 +++++*++++++++++++++ # peak 1962 # SUP 2.87 HD3 PRO 35 - HA LYS+ 55 # SUP 0.58 Upper HB3 PRO 33 - HD2 PRO 35 3.40 14 0.30 0.36 ++ ++ +++ + ++ +++* # peak 1968 # SUP 2.47 HG3 PRO 33 - HD2 PRO 35 # SUP 1.91 HD2 PRO 35 - QB MET 54 # SUP 0.75 Upper HD3 PRO 33 - HE2 LYS+ 56 4.07 7 0.18 0.41 +++ + + + * # peak 1979 # SUP 3.36 HD3 PRO 33 - HD3 PRO 35 # SUP 3.48 Upper HN TYR 31 - HA PHE 32 3.76 20 0.57 0.80 +++++++++++++++++++* # peak 1991 # SUP 3.65 HA PHE 32 - HN THR 39 # SUP 0.24 Upper HA ALA 34 - HD2 PRO 35 3.36 20 0.65 0.66 +++*++++++++++++++++ # peak 1999 # SUP 3.18 HD2 PRO 35 - HA LYS+ 55 # SUP 0.96 Upper HB2 PRO 33 - HN ILE 38 3.73 20 0.51 0.73 +++++*++++++++++++++ # peak 2002 # SUP 2.00 Upper HB2 PRO 33 - HA LYS+ 55 4.00 20 0.51 0.64 +++++++++++++++*++++ # peak 2005 # SUP 3.71 HB2 PRO 33 - HA ALA 34 # SUP 3.03 HB2 PRO 33 - HA ARG+ 53 # SUP 0.98 Upper HB3 PRO 33 - HG3 LYS+ 56 3.50 18 0.79 1.19 +++++ ++*+ +++++++++ # peak 2011 # SUP 3.54 HB3 PRO 33 - QG1 VAL 40 # SUP 2.94 Upper HG2 PRO 33 - HD2 PRO 35 3.20 18 0.42 0.52 +++++ ++++++ ++++++* # peak 2020 # SUP 3.87 Upper HA ILE 38 - QD1 ILE 38 3.33 20 0.54 0.68 +++++++++*++++++++++ # peak 2043 # SUP 6.00 HA ILE 38 - QG1 VAL 40 # SUP 1.80 Upper QG2 ILE 38 - HG12 ILE 38 2.77 20 0.45 0.47 ++++++*+++++++++++++ # peak 2061 # SUP 6.30 Upper QG2 ILE 38 - HA THR 39 4.02 18 0.60 1.06 +++++++++*+++++ + ++ # peak 2067 # SUP 4.23 QG2 ILE 38 - HA ARG+ 90 # SUP 0.75 Upper HN ILE 38 - QD1 ILE 38 3.45 19 0.60 0.86 +++++++++ +++++++*++ # peak 2081 # SUP 6.00 Upper QG2 ILE 38 - HN THR 39 3.34 11 0.31 0.51 +++++ ++++ * + # peak 2087 # SUP 7.31 Upper QG1 VAL 40 - HB3 ARG+ 90 2.72 8 0.28 0.81 + +++ + + *+ # peak 2102 # SUP 1.92 HG3 PRO 33 - QG1 VAL 40 # SUP 3.55 QG1 VAL 40 - HG2 ARG+ 53 # SUP 1.70 Upper QG1 VAL 40 - HB2 ARG+ 90 3.13 12 0.33 0.57 + +++ ++ + + ++*+ # peak 2104 # SUP 1.91 QG1 VAL 40 - HB3 ASP- 41 # SUP 2.75 Upper QG2 VAL 40 - HG2 ARG+ 53 3.20 13 0.38 0.80 ++ + + + +++++*++ # peak 2105 # SUP 0.99 HG3 PRO 33 - QG2 VAL 40 # SUP 1.25 QG2 VAL 40 - HB3 ARG+ 90 # SUP 1.19 QG2 VAL 40 - HG LEU 42 # SUP 1.08 HB3 PRO 33 - QG2 VAL 40 # SUP 1.32 Upper QG2 VAL 40 - HB VAL 52 3.04 15 0.55 0.88 +++++ + + +*++++++ # peak 2106 # SUP 3.08 QG2 VAL 40 - HB2 ARG+ 53 # SUP 2.28 QG2 VAL 40 - HG3 MET 54 # SUP 0.31 HG2 PRO 33 - QG2 VAL 40 # SUP 1.69 Upper QG2 VAL 40 - HA VAL 52 3.50 15 0.45 0.71 * +++ +++++++ ++ ++ # peak 2109 # SUP 1.81 HA THR 39 - QG2 VAL 40 # SUP 4.15 Upper HA THR 39 - QG1 VAL 40 2.92 9 0.32 0.67 + ++ + ++ + +* # peak 2114 # SUP 4.60 QG1 VAL 40 - HA ARG+ 90 # SUP 1.63 Upper HB2 ASP- 41 - QG2 THR 91 3.86 9 0.21 0.55 ++++*++ + + # peak 2122 # SUP 3.58 QG1 VAL 40 - HB2 ASP- 41 # SUP 2.36 Upper HB2 ASP- 41 - HA LEU 42 4.03 14 0.30 0.57 + ++++++++ +++* + # peak 2129 # SUP 5.70 HB2 ASP- 41 - HA THR 91 # SUP 2.77 Upper QE PHE 32 - QG1 VAL 40 3.08 18 0.48 0.76 +++++++++++*+++++ + # peak 2133 # SUP 2.93 QG1 VAL 40 - HE ARG+ 90 # SUP 3.30 Upper QE PHE 32 - QG2 VAL 40 3.28 19 0.62 0.91 ++++++++*++++++++++ # peak 2136 # SUP 1.00 QG2 VAL 40 - HE ARG+ 90 # SUP 0.65 Upper HN VAL 40 - QG2 VAL 40 3.04 9 0.35 0.82 * ++ + ++ + ++ # peak 2139 # SUP 5.61 Upper HA LEU 42 - QD1 LEU 42 3.48 9 0.25 0.47 + ++ ++++ * + # peak 2150 # SUP 6.75 Upper QD2 LEU 42 - QG2 VAL 94 2.64 7 0.25 1.06 + + + * +++ # peak 2174 # SUP 6.48 Upper HN ARG+ 53 - HG2 ARG+ 53 3.55 14 0.42 0.77 +++++++ ++*+ + ++ # peak 2191 # SUP 5.11 HG2 ARG+ 53 - HN THR 64 # SUP 2.68 Upper HB2 LEU 42 - HA SER 49 4.25 14 0.42 0.74 ++++ + +++ + ++*+ + # peak 2195 # SUP 1.27 Upper QD1 LEU 42 - HH2 TRP 67 3.89 14 0.44 0.81 ++ ++++*++ + +++ + # peak 2198 # SUP 2.29 QD1 LEU 42 - QD TYR 93 # SUP 3.67 Upper QD2 LEU 42 - QD TYR 93 3.70 9 0.39 1.05 + ++ + + * +++ # peak 2202 # SUP 6.06 QD2 LEU 42 - HH2 TRP 67 # SUP 2.96 Upper HA LEU 42 - HG LEU 43 4.15 20 0.87 1.09 +++++++++++++++*++++ # peak 2233 # SUP 6.10 HG LEU 43 - HA THR 91 # SUP 0.75 Upper HB3 ASP- 41 - QD1 LEU 43 3.03 9 0.25 0.60 ++ ++++* + + # peak 2236 # SUP 3.18 Upper QD1 LEU 43 - QB SER 49 3.02 20 0.63 0.79 +++++++++++++++++++* # peak 2237 # SUP 3.25 Upper HA LEU 42 - QD2 LEU 43 3.51 16 0.45 0.72 ++++*++++++ +++ ++ # peak 2247 # SUP 8.06 Upper QD1 LEU 43 - HN TRP 50 3.80 7 0.24 0.48 *+ ++ + + + # peak 2254 # SUP 2.31 Upper QD2 LEU 43 - QD TYR 93 3.78 17 0.49 0.86 +++ +++++ ++ *++++++ # peak 2256 # SUP 5.04 Upper HN LEU 43 - HG LEU 43 3.68 20 0.51 0.72 +++++++*++++++++++++ # peak 2262 # SUP 7.53 Upper HN ARG+ 48 - HG2 ARG+ 48 3.73 13 0.31 0.62 +++++ ++ +*+++ + # peak 2284 # SUP 7.63 Upper HN ARG+ 48 - HG3 ARG+ 48 4.02 11 0.25 0.49 * + ++++++++ + # peak 2288 # SUP 7.63 Upper HB2 ARG+ 48 - HD3 ARG+ 48 3.73 7 0.18 0.53 + + ++ + +* # peak 2322 # SUP 6.91 Upper HG LEU 43 - QB SER 49 3.54 17 0.50 0.71 ++++++++++* ++++++ # peak 2325 # SUP 1.84 Upper QB SER 49 - HA TRP 50 3.64 17 0.42 0.74 +*++++ ++++++++++ + # peak 2329 # SUP 3.41 Upper QG2 THR 51 - HA VAL 52 3.38 11 0.35 0.69 +++*+ + + ++ + + # peak 2351 # SUP 3.68 HA THR 39 - QG2 THR 51 # SUP 0.75 Upper HB THR 51 - HN VAL 52 4.22 7 0.27 0.35 + + + + +*+ # peak 2358 # SUP 4.06 Upper HN VAL 40 - QG2 THR 51 3.53 20 0.52 0.75 +++++++++*++++++++++ # peak 2360 # SUP 1.45 Upper QG2 VAL 52 - HN ARG+ 53 3.41 19 0.63 0.79 +++++++ ++++++*+++++ # peak 2374 # SUP 4.74 QG2 VAL 52 - HN THR 64 # SUP 2.54 Upper QG1 VAL 52 - HE3 TRP 67 3.29 7 0.22 0.57 + +++ + + * # peak 2378 # SUP 4.75 Upper QG2 VAL 52 - HA1 GLY 66 3.54 7 0.22 0.49 + ++ + ++ * # peak 2384 # SUP 2.38 Upper HG LEU 42 - QG2 VAL 52 3.09 14 0.46 0.91 + +++++ *++ +++++ # peak 2390 # SUP 1.43 QG2 VAL 52 - HG2 ARG+ 53 # SUP 3.46 Upper HA TRP 50 - QG2 VAL 52 3.75 18 0.45 0.68 +++ ++++ ++++++++++* # peak 2396 # SUP 2.14 QG2 VAL 52 - HA THR 64 # SUP 0.24 Upper QE MET 54 - QD1 LEU 63 2.96 17 0.50 0.71 +++ *+ ++++++ ++++++ # peak 2430 # SUP 2.67 QD1 ILE 24 - QE MET 54 # SUP 0.02 Upper QE MET 54 - HG3 LYS+ 56 2.41 8 0.24 0.99 + +++*+ + + # peak 2434 # SUP 4.79 QE MET 54 - QG2 THR 64 # SUP 5.10 QG1 VAL 40 - QE MET 54 # SUP 0.72 Upper QE MET 54 - QE LYS+ 55 3.48 8 0.27 0.53 + * + + ++ ++ # peak 2439 # SUP 6.54 Upper HD2 PRO 35 - QE MET 54 3.54 11 0.38 1.19 + ++* + + ++++ + # peak 2441 # SUP 0.53 Upper HA PRO 33 - QE MET 54 3.73 19 0.85 0.96 ++*++ ++++++++++++++ # peak 2442 # SUP 6.73 Upper HB2 ARG+ 53 - HB THR 64 3.86 6 0.26 0.47 + +* + ++ # peak 2448 # SUP 0.67 HG3 MET 54 - HB THR 64 # SUP 1.51 HB2 ARG+ 53 - HA TRP 67 # SUP 0.47 Upper HG3 MET 54 - QE MET 54 2.95 18 0.37 0.42 +++++ +++++++ ++++*+ # peak 2461 # SUP 5.62 Upper HN MET 54 - HG2 MET 54 4.25 17 0.40 0.51 +++++ +++++++ +++*+ # peak 2473 # SUP 6.21 Upper HN LYS+ 56 - HB3 LYS+ 56 3.47 7 0.19 0.37 +++*+ + + # peak 2523 # SUP 7.49 Upper HG2 LYS+ 56 - HN ARG+ 57 4.00 15 0.53 0.78 +++ ++++++ ++ +++* # peak 2528 # SUP 5.19 HN LYS+ 55 - HG2 LYS+ 56 # SUP 4.40 HG2 LYS+ 56 - HN GLY 58 # SUP 1.16 Upper HD2 LYS+ 56 - QG2 VAL 61 3.27 13 0.35 0.72 +++ + ++++ + +*++ # peak 2543 # SUP 4.55 Upper QD2 LEU 26 - HB3 GLU- 59 3.26 7 0.26 0.52 + +++* + + # peak 2587 # SUP 2.06 QD1 LEU 26 - HB3 GLU- 59 # SUP 4.11 Upper QD1 ILE 24 - QG2 VAL 61 3.30 16 0.75 1.23 + +*+ ++++++++++ ++ # peak 2606 # SUP 2.76 Upper HE3 LYS+ 56 - QG2 VAL 61 3.84 11 0.34 0.68 +*+++ ++++ + + # peak 2616 # SUP 3.55 Upper QB ASN 29 - QG2 VAL 61 3.68 17 0.42 0.76 +++++ ++++ +++*++++ # peak 2618 # SUP 1.50 Upper HA LYS+ 55 - QG2 VAL 61 3.68 9 0.29 0.46 + ++ + + + *+ + # peak 2620 # SUP 4.12 Upper QG2 VAL 61 - QD PHE 62 3.04 20 0.71 1.04 ++++++++++++++*+++++ # peak 2628 # SUP 2.78 Upper HN VAL 61 - QG2 VAL 61 3.13 18 0.48 0.64 ++++++++++++* +++++ # peak 2633 # SUP 4.89 Upper HN LYS+ 55 - QG2 VAL 61 3.36 17 0.43 0.93 +++++ + +++++*+++++ # peak 2634 # SUP 9.51 Upper HN LYS+ 55 - QG1 VAL 61 3.48 19 0.51 1.12 +++++ +++++++*++++++ # peak 2640 # SUP 6.15 Upper QB PHE 62 - QG2 THR 64 3.44 20 0.78 1.00 +++++++++++++++++*++ # peak 2649 # SUP 3.43 Upper HA VAL 52 - QD1 LEU 63 4.13 19 0.66 0.88 +++++++++++ ++*+++++ # peak 2662 # SUP 3.57 Upper QG1 VAL 52 - HG LEU 63 2.77 10 0.35 0.78 + + ++ ++++ +* # peak 2669 # SUP 3.00 Upper HN LEU 63 - QD1 LEU 63 3.87 6 0.26 0.42 + +++ + * # peak 2675 # SUP 6.60 Upper QB PHE 62 - QD2 LEU 63 4.01 19 0.61 0.86 +*+ ++++++++++++++++ # peak 2680 # SUP 4.75 QD2 LEU 22 - QB PHE 62 # SUP 1.62 HE2 LYS+ 56 - QD2 LEU 63 # SUP 0.55 Upper HD3 LYS+ 55 - QG2 THR 64 3.03 6 0.27 0.93 +++ + + * # peak 2691 # SUP 3.81 Upper QD PHE 62 - QG2 THR 64 4.16 20 0.58 0.79 +++++*++++++++++++++ # peak 2698 # SUP 1.70 Upper HN ARG+ 53 - QG2 THR 64 3.49 20 0.63 0.83 ++++++++*+++++++++++ # peak 2700 # SUP 0.92 Upper HA THR 64 - HA VAL 65 3.79 20 0.52 0.55 +++++++++*++++++++++ # peak 2703 # SUP 3.00 Upper HA VAL 65 - HN GLU- 68 3.30 16 0.36 0.46 + ++ +++ +++ ++++*++ # peak 2716 # SUP 1.22 Upper HA2 GLY 66 - HN GLU- 68 3.88 9 0.25 0.57 * + + +++++ + # peak 2723 # SUP 3.45 Upper HA1 GLY 66 - HN GLU- 68 3.61 19 0.52 0.75 +*+++++ ++++++++++++ # peak 2724 # SUP 3.30 Upper QB GLU- 68 - QG2 VAL 71 4.32 9 0.28 0.79 + + +++ + ++* # peak 2733 # SUP 3.88 Upper HG3 GLU- 68 - HG3 LYS+ 72 4.12 15 0.42 0.66 ++ +++ + ++++++++ * # peak 2734 # SUP 1.63 Upper QB GLU- 68 - HN LYS+ 72 4.38 11 0.32 0.64 + ++ + + * +++++ # peak 2747 # SUP 6.62 Upper HN GLU- 68 - HG2 GLU- 68 3.57 18 0.50 0.68 ++++ ++++++*+++++++ # peak 2750 # SUP 4.82 Upper HD1 TRP 50 - HB3 ASN 69 3.37 7 0.15 0.40 + ++ * ++ + # peak 2759 # SUP 4.26 Upper QG2 VAL 71 - HN GLU- 77 4.06 10 0.30 0.49 *++ + ++ +++ + # peak 2792 # SUP 3.50 Upper QG2 VAL 71 - HN LEU 76 2.97 20 0.44 0.51 +++*++++++++++++++++ # peak 2799 # SUP 5.43 HN VAL 71 - QG2 VAL 71 # SUP 5.52 Upper QG1 VAL 71 - HN LYS+ 72 3.47 12 0.31 0.65 + ++ ++ +++ * +++ # peak 2801 # SUP 6.48 Upper HB VAL 71 - HN LYS+ 72 3.46 8 0.21 0.60 + + *+ + +++ # peak 2809 # SUP 5.83 Upper HA LYS+ 72 - HG3 LYS+ 72 3.31 9 0.21 0.51 + ++ + + +* ++ # peak 2815 # SUP 4.73 Upper QB LYS+ 72 - HA ASP- 73 3.63 20 0.38 0.42 *+++++++++++++++++++ # peak 2817 # SUP 4.31 Upper HN ASN 75 - HB3 ASN 75 3.52 7 0.18 0.56 +++ +* + + # peak 2839 # SUP 5.71 Upper QD2 LEU 76 - QG2 ILE 96 2.52 10 0.35 0.73 + + +*+++ + + + # peak 2863 # SUP 3.88 QG2 VAL 71 - QD2 LEU 76 # SUP 4.33 Upper QD2 LEU 76 - QD2 LEU 82 2.59 6 0.19 0.43 + +* + + + # peak 2864 # SUP 2.96 Upper QD2 LEU 76 - HG LEU 82 3.26 12 0.35 0.58 +++ + + +++++ * + # peak 2868 # SUP 1.50 Upper HB3 PHE 13 - QD2 LEU 76 3.63 8 0.25 0.61 ++++ * + + + # peak 2870 # SUP 0.75 Upper QG2 VAL 71 - QD1 LEU 76 2.68 18 0.49 0.68 +++++++++*+++++ +++ # peak 2874 # SUP 7.12 QD1 LEU 76 - QG2 ILE 96 # SUP 2.55 Upper QD1 LEU 76 - QD2 LEU 82 2.53 7 0.27 0.81 + ++++ + * # peak 2875 # SUP 2.00 Upper QD1 LEU 76 - QD1 LEU 82 3.26 7 0.28 0.89 ++ + +*+ + # peak 2876 # SUP 2.00 Upper QD1 LEU 76 - HB ILE 96 3.91 16 0.55 0.87 +++++* ++ +++++++ + # peak 2878 # SUP 0.02 QD1 LEU 76 - QG LYS+ 80 # SUP 0.02 QD1 LEU 76 - HB VAL 94 # SUP 0.02 Upper HG LEU 76 - HN GLU- 77 4.50 20 0.73 0.95 ++++++++++*+++++++++ # peak 2892 # SUP 6.52 Upper HN LYS+ 72 - QD1 LEU 76 4.14 18 0.43 0.61 +++++++ ++*++++++++ # peak 2900 # SUP 2.09 Upper HB3 GLU- 77 - HN ASP- 78 3.47 11 0.33 0.66 + + ++ *+ +++ ++ # peak 2910 # SUP 4.20 Upper HA GLU- 77 - QB ASP- 78 3.58 20 0.61 0.74 +++++++++*++++++++++ # peak 2914 # SUP 3.40 HA ILE 96 - HB3 TYR 97 # SUP 3.57 Upper HB2 GLU- 77 - QG LYS+ 80 4.10 6 0.26 0.75 ++ + *+ + # peak 2921 # SUP 3.05 Upper HB2 GLU- 77 - QG LYS+ 80 3.67 7 0.20 0.52 +++ + + * + # peak 2929 # SUP 3.05 QG GLU- 77 - QG LYS+ 80 # SUP 3.33 Upper HB3 PHE 13 - QD1 LEU 82 3.45 9 0.30 0.74 * + ++++ + ++ # peak 2953 # SUP 3.87 Upper QD1 LEU 82 - HA GLN 83 3.90 19 0.67 1.20 + +++++++++++++++++* # peak 2957 # SUP 2.80 HA LYS+ 11 - QD1 LEU 82 # SUP 1.50 Upper HE3 TRP 67 - QD2 LEU 82 3.60 19 0.79 1.50 +++++++++*+++ ++++++ # peak 2985 # SUP 1.73 Upper HN LYS+ 11 - QD2 LEU 82 4.11 20 0.77 1.14 ++++++++++++++++++*+ # peak 2989 # SUP 2.24 Upper QE PHE 9 - HB2 PHE 84 3.68 6 0.22 0.91 * + ++ + + # peak 2995 # SUP 2.30 Upper QG2 ILE 85 - QD1 ILE 85 2.40 8 0.25 0.75 ++ + + + ++ * # peak 3020 # SUP 5.71 Upper HA ILE 85 - QD1 ILE 85 3.42 6 0.15 0.42 ++ + * + + # peak 3025 # SUP 5.37 Upper QD1 ILE 85 - HN TYR 86 3.13 6 0.18 0.52 ++ + * + + # peak 3034 # SUP 4.95 HN ILE 85 - QD1 ILE 85 # SUP 5.13 Upper HA ARG+ 88 - HG2 ARG+ 88 3.68 8 0.25 0.61 +++ + + ++* # peak 3041 # SUP 3.87 Upper HD3 ARG+ 48 - HA TRP 50 3.69 18 0.66 1.03 *+++ +++++++++++++ + # peak 3059 # SUP 1.22 Upper QD1 ILE 38 - HA ARG+ 90 3.31 14 0.43 0.68 + ++++++ * ++++++ # peak 3072 # SUP 2.42 QG1 VAL 40 - HA ARG+ 90 # SUP 1.63 HA PHE 62 - QG2 THR 64 # SUP 4.36 Upper QG2 THR 91 - QE TYR 93 3.89 8 0.24 0.45 + +* + + + + + # peak 3098 # SUP 1.62 Upper HB ILE 85 - HB3 TYR 93 3.73 10 0.44 1.31 + ++ + + + + +* + # peak 3114 # SUP 3.85 Upper HB ILE 85 - HB2 TYR 93 3.69 8 0.35 1.10 ++ + + + +*+ # peak 3117 # SUP 4.37 Upper HA TYR 93 - QG2 VAL 94 3.85 16 0.45 0.72 +++ +++++ +++*+++ + # peak 3119 # SUP 4.91 Upper HA TYR 93 - HB VAL 94 3.95 6 0.19 0.74 + + * +++ # peak 3120 # SUP 3.94 HG LEU 43 - HA TYR 93 # SUP 3.27 Upper QE TYR 45 - HB VAL 94 3.81 10 0.32 1.24 * ++ + + + +++ + # peak 3132 # SUP 1.22 Upper HB3 PHE 92 - QG2 VAL 94 3.69 18 0.48 0.70 ++++++++ +++ ++*++++ # peak 3143 # SUP 3.72 Upper QG2 VAL 94 - HN ILE 95 3.21 16 0.42 1.08 ++*+++++++ + +++++ # peak 3153 # SUP 8.09 Upper QG2 VAL 94 - HA ILE 95 4.08 19 1.05 1.26 +++++++++ +++++++*++ # peak 3159 # SUP 6.68 Upper QG2 VAL 94 - HG12 ILE 95 4.17 20 0.78 1.30 ++++++++++++++++*+++ # peak 3180 # SUP 6.02 Upper QG1 VAL 7 - HG3 ARG+ 88 4.01 9 0.41 1.07 * + ++ + +++ + # peak 3183 # SUP 3.25 Upper QG2 ILE 95 - QD1 ILE 95 2.55 7 0.23 0.69 * + ++ + ++ # peak 3184 # SUP 7.05 Upper QG2 VAL 94 - QD1 ILE 95 3.42 20 0.79 1.03 +++++++*++++++++++++ # peak 3185 # SUP 8.69 Upper QD1 ILE 95 - HN ILE 96 4.16 18 0.48 0.70 ++++ * +++++++++++++ # peak 3220 # SUP 6.63 Upper QD2 LEU 76 - HB ILE 96 3.77 16 0.47 0.70 +++ +++++ *++ +++++ # peak 3226 # SUP 2.25 QD1 LEU 76 - HB ILE 96 # SUP 1.99 Upper QD2 LEU 76 - QG2 ILE 96 2.63 7 0.29 0.69 + +*+ + + + # peak 3229 # SUP 3.88 QD1 LEU 76 - QG2 ILE 96 # SUP 2.55 Upper QD2 LEU 82 - QD1 ILE 96 2.92 9 0.32 0.70 + + ++ + + *+ + # peak 3232 # SUP 2.00 Upper QD1 LEU 82 - QD1 ILE 96 3.90 18 0.49 0.75 +++++*+++ +++++++++ # peak 3233 # SUP 0.75 Upper QG2 ILE 96 - HB2 TYR 97 3.60 20 0.82 1.02 +++++++++*++++++++++ # peak 3246 # SUP 3.99 Upper HA PHE 32 - HG3 PRO 33 4.25 20 0.45 0.65 +++++*++++++++++++++ # peak 3292 # SUP 5.59 Upper HA PHE 32 - QG PRO 35 4.25 20 0.96 1.06 *+++++++++++++++++++ # peak 3299 # SUP 2.23 Upper HD1 TRP 50 - HB2 ASN 69 3.94 8 0.23 0.71 + ++ + +*+ + # peak 53 # SUP 2.59 Upper HZ2 TRP 67 - QG1 VAL 71 4.09 7 0.14 0.41 + ++ + ++* # peak 84 # SUP 2.85 QD1 LEU 63 - HZ2 TRP 67 # SUP 1.70 Upper HB3 SER 21 - HD1 TRP 67 4.97 6 0.15 0.50 + + * + + + # peak 88 # SUP 1.97 Upper HN ASP- 44 - QD TYR 93 5.03 6 0.20 0.42 + + + + + * # peak 128 # SUP 5.67 Upper QD1 ILE 95 - QE TYR 97 4.38 20 0.47 0.65 +++*++++++++++++++++ # peak 151 # SUP 2.97 Upper QD TYR 45 - HN VAL 94 4.17 19 0.71 0.91 ++++++++*++++++++++ # peak 184 # SUP 2.92 Upper QD TYR 45 - HN ARG+ 48 4.64 17 0.94 1.25 * ++ ++++++++ ++++++ # peak 185 # SUP 0.96 Upper HA TYR 31 - QE TYR 31 4.16 19 0.63 1.14 +++++++++ +++++++++* # peak 198 # SUP 3.98 HA GLU- 6 - QE TYR 31 # SUP 1.09 QE TYR 97 - HA1 GLY 98 # SUP 2.73 Upper QE TYR 97 - HN GLY 98 4.56 20 0.82 0.99 +++++++++++++*++++++ # peak 201 # SUP 2.07 Upper QE PHE 9 - QD PHE 32 4.66 18 0.66 1.20 ++++++++ +++++ +*+++ # peak 224 # SUP 0.75 Upper QB PHE 32 - QD PHE 36 3.74 20 0.86 1.55 +++++*++++++++++++++ # peak 250 # SUP 1.82 Upper QD PHE 36 - QG PRO 37 4.37 8 0.22 0.68 *++ ++ + + + # peak 255 # SUP 2.67 HB3 TYR 31 - QD PHE 36 # SUP 0.24 Upper QD PHE 9 - QG ARG+ 90 4.50 18 0.92 1.47 +++*++++++++++++ ++ # peak 259 # SUP 0.75 QD PHE 9 - HG12 ILE 85 # SUP 0.24 QD PHE 9 - QB LEU 26 # SUP 0.51 Upper QD PHE 28 - QD TYR 31 4.44 7 0.20 0.49 + + + ++*+ # peak 276 # SUP 0.75 Upper HN LEU 26 - QD PHE 28 4.52 6 0.28 0.84 + * + + ++ # peak 281 # SUP 3.18 Upper QG2 ILE 24 - QD PHE 28 3.82 7 0.25 0.47 * ++ ++ ++ # peak 282 # SUP 5.74 Upper QE PHE 9 - HN PHE 84 4.52 10 0.36 1.12 + + ++* ++++ + # peak 287 # SUP 2.82 Upper QE PHE 9 - HN PHE 92 4.87 10 0.33 1.14 + ++ + + + +*+ + # peak 289 # SUP 0.98 Angle PSI VAL 7 141.00 161.00 15 11.99 29.02 +++ +++++++++*+ + Angle PHI GLN 8 224.00 260.00 20 23.95 34.71 +++++++++++++++++++* Angle PHI PHE 9 190.00 234.00 12 6.01 14.19 +++ +++ ++* + + + Angle PSI PHE 9 150.00 170.00 6 3.24 12.40 + + +* + + Angle PHI LYS+ 11 206.00 236.00 7 3.74 12.15 * + + + + ++ Angle PHI PHE 13 227.00 293.00 9 4.05 9.96 + +++* + + + + Angle PSI PHE 13 119.00 139.00 6 3.29 11.06 + + + + *+ Angle PHI LYS+ 17 250.00 290.00 20 11.42 20.26 +++++++++++++*++++++ Angle PHI SER 19 286.00 306.00 6 2.90 6.69 + + ++ * + Angle PHI SER 21 200.00 268.00 18 8.18 12.44 +++++++*+++++++ +++ Angle PSI LEU 22 114.00 144.00 8 5.52 15.80 +++ +* + ++ Angle PHI ILE 24 247.00 301.00 19 10.68 15.44 *++++++++++++++ ++++ Angle PSI ILE 24 110.00 132.00 20 17.70 21.75 ++++++++*+++++++++++ Angle PHI LEU 26 286.00 310.00 12 5.60 9.59 + ++ + + + * +++ + + Angle PHI PHE 28 272.00 306.00 16 6.44 9.71 + + ++++ ++++ +++*++ Angle PSI PHE 28 309.00 339.00 19 9.77 13.96 ++++++ ++++++++++++* Angle PSI ASN 29 314.00 336.00 16 11.50 22.11 ++*+++ +++ ++++ + ++ Angle PHI GLU- 30 281.00 305.00 10 4.97 10.14 ++ + +++ *+ + + Angle PHI TYR 31 253.00 291.00 14 9.59 21.38 ++++ ++++*+ + +++ Angle PSI TYR 31 333.00 9.00 18 18.43 34.71 +++ ++++++++ *++++++ Angle PSI PRO 33 137.00 161.00 20 64.49 90.30 +++++*++++++++++++++ Angle PHI ALA 34 211.00 263.00 20 106.95 112.69 *+++++++++++++++++++ Angle PSI ALA 34 132.00 160.00 20 127.93 135.73 +++++*++++++++++++++ Angle PSI PRO 35 131.00 155.00 20 113.94 116.69 +++++++++++++*++++++ Angle PHI PHE 36 224.00 290.00 20 63.53 67.30 ++*+++++++++++++++++ Angle PSI PHE 36 109.00 147.00 20 42.82 46.56 +++++++++++++++++*++ Angle PSI PRO 37 137.00 159.00 20 15.16 19.21 ++*+++++++++++++++++ Angle PHI THR 39 206.00 248.00 20 24.62 32.02 +++++*++++++++++++++ Angle PSI THR 39 152.00 178.00 19 12.94 22.61 +++ +++++*++++++++++ Angle PSI VAL 40 140.00 162.00 20 20.89 31.20 +++++++++++*++++++++ Angle PHI ASP- 41 218.00 250.00 19 9.61 17.74 +++++++*+++++++++++ Angle PHI ASP- 44 208.00 246.00 15 10.40 30.32 +++++++ +++* ++++ Angle PSI ASP- 44 137.00 167.00 19 9.58 14.35 +++++*+++++++++++++ Angle PHI ARG+ 48 271.00 299.00 6 3.34 13.64 * ++ ++ + Angle PSI ARG+ 48 137.00 157.00 7 3.64 8.17 ++ + *+++ Angle PSI TRP 50 116.00 142.00 13 7.24 12.95 ++ +++ *+ +++++ + Angle PHI THR 51 246.00 274.00 7 3.74 10.80 +++ + *++ Angle PHI VAL 52 235.00 257.00 17 7.42 11.17 +++++++ ++ ++ +++*++ Angle PSI VAL 52 119.00 155.00 9 4.54 9.79 + +* ++++ ++ Angle PHI MET 54 223.00 249.00 16 6.97 13.53 ++ +++ *++++++++ + + Angle PSI LYS+ 56 108.00 128.00 11 5.07 11.41 ++ + +++ ++ *+ + Angle PSI ARG+ 57 99.00 131.00 19 8.06 11.83 ++++ ++++++++++*++++ Angle PHI GLU- 59 249.00 269.00 20 9.32 13.16 +++++++++++++++*++++ Angle PHI PHE 62 219.00 251.00 19 12.79 18.51 +++++ +*++++++++++++ Angle PHI LEU 63 258.00 278.00 18 9.12 15.86 +++++*++++ ++++++++ Angle PHI VAL 65 277.00 303.00 8 3.92 8.65 ++++ + + + * Angle PSI VAL 65 123.00 143.00 8 4.58 11.05 ++ ++ + ++ * Angle PSI GLU- 68 313.00 333.00 9 4.86 16.88 + ++ + + ++* + Angle PHI PHE 70 287.10 307.10 13 6.44 14.48 ++ + +*+ + +++++ + Angle PSI LYS+ 72 312.00 332.00 15 5.68 9.28 +++++++++ +++ +*+ Angle PHI ASP- 73 283.00 303.00 7 3.65 9.60 *+ ++ + + + Angle PSI ASP- 73 321.00 341.00 19 8.19 14.05 +++++++++++++++ ++*+ Angle PSI ASN 74 340.00 14.00 17 8.16 16.20 ++ ++*++++ +++++ +++ Angle PHI LEU 76 50.00 70.00 12 5.31 10.84 + + + ++ * +++++ + Angle PSI LEU 76 7.00 49.00 13 8.64 18.06 +++ + + *+ ++++ ++ Angle PHI ASP- 78 273.00 307.00 9 6.25 17.38 ++ + ++ * ++ + Angle PSI LYS+ 80 135.00 163.00 16 9.23 27.87 ++++++++ *++ +++ ++ Angle PHI LEU 82 225.00 249.00 9 5.46 12.43 +++ + ++ * + + Angle PSI LEU 82 123.00 155.00 7 4.69 9.32 +++ + + + * Angle PSI GLN 83 125.00 145.00 16 13.92 25.60 *++ + ++ +++++++++ + Angle PSI PHE 84 118.00 138.00 9 5.62 17.05 +++ +* + +++ Angle PHI ILE 85 234.00 262.00 11 6.12 17.61 + ++ ++ ++ ++* + Angle PSI ILE 85 116.00 136.00 9 11.20 29.73 *+ + ++ ++++ Angle PHI TYR 86 233.00 253.00 13 10.09 32.69 ++ * ++ + ++++++ + Angle PSI TYR 86 125.00 157.00 13 7.12 20.05 + + + ++ *+++++++ Angle PHI ARG+ 90 224.00 264.00 11 5.23 16.12 ++ + ++ + + + +*+ Angle PSI ARG+ 90 109.00 147.00 20 22.70 29.73 ++++++++++*+++++++++ Angle PHI THR 91 224.00 256.00 15 10.09 26.07 +++ ++++ + ++ ++*++ Angle PHI PHE 92 232.00 254.00 9 4.68 11.41 + ++++ + *+ + Angle PHI VAL 94 223.00 261.00 9 4.88 9.87 + ++ ++ +*+ + Angle PSI ILE 95 117.00 143.00 20 20.15 25.16 ++++++++++++*+++++++ 286 violated distance constraints. 71 violated angle constraints. RMSDs for residues 5..95: Average backbone RMSD to mean : 0.58 +/- 0.08 A (0.46..0.74 A) Average heavy atom RMSD to mean : 1.32 +/- 0.11 A (1.15..1.52 A)