Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 193.29 247 168.0 1.17 105 68.3 0.63 51 1196.9127.67 2 195.14 246 171.4 1.32 99 66.8 0.64 56 1198.5126.93 3 195.95 258 172.7 1.38 99 67.2 0.80 55 1142.0127.26 4 196.54 245 172.7 1.56 109 67.3 0.54 54 1147.6126.67 5 196.63 251 172.1 1.32 116 73.8 0.60 55 1171.1125.65 6 197.24 246 170.4 1.38 119 72.9 0.63 53 1161.7126.04 7 197.43 239 170.5 1.36 116 73.9 0.67 50 1161.7127.34 8 199.01 243 166.3 1.43 115 73.1 0.66 53 1197.7127.27 9 199.70 237 165.9 1.45 117 73.4 0.61 58 1207.1125.01 10 200.41 234 172.2 1.68 96 65.7 0.68 56 1185.1128.13 11 202.71 247 172.4 1.55 114 71.9 0.67 60 1257.2130.82 12 202.90 254 179.6 1.30 104 69.9 0.84 56 1217.0127.39 13 203.16 235 171.7 1.35 107 71.8 0.77 57 1217.2129.02 14 203.70 251 175.1 1.49 124 70.8 0.64 55 1189.8128.67 15 203.71 257 180.5 1.37 107 70.8 0.60 53 1137.6126.84 16 204.07 234 173.8 1.33 124 74.2 0.63 59 1231.7133.49 17 204.46 236 174.8 1.30 106 75.2 0.64 50 1183.9128.54 18 205.28 243 174.0 1.33 129 74.1 0.61 52 1183.6126.44 19 205.73 244 180.6 1.35 103 63.6 0.83 56 1237.8130.53 20 206.91 256 177.3 1.36 120 71.3 0.82 52 1187.3125.93 Ave 200.70 245 173.1 1.39 111 70.8 0.68 55 1190.6127.78 +/- 3.95 8 4.0 0.11 9 3.2 0.09 3 31.1 1.96 Min 193.29 234 165.9 1.17 96 63.6 0.54 50 1137.6125.01 Max 206.91 258 180.6 1.68 129 75.2 0.84 60 1257.2133.49 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 VAL 7 - QG2 ILE 85 4.45 15 0.44 0.72 +++ +*+++++ ++++ + # peak 699 # SUP 4.30 Upper HN GLN 8 - QG2 ILE 85 5.18 14 0.38 0.99 ++ ++++ + + ++*+ ++ # peak 719 # SUP 6.21 Upper HN PHE 9 - QE LYS+ 11 4.64 19 0.62 0.87 ++++++++++ +++++++*+ # peak 745 # SUP 1.30 Upper QG PRO 12 - HN PHE 13 4.29 20 0.47 0.60 +++++++++++++++++++* # peak 796 # SUP 4.62 Upper HN ILE 14 - HB2 GLU- 16 4.94 20 0.60 0.97 ++++++++++++++++*+++ # peak 808 # SUP 2.73 HB2 LYS+ 11 - HN ILE 14 # SUP 0.02 Upper HN SER 15 - HB3 GLU- 16 5.21 11 0.28 0.57 ++ +* ++++ + + + # peak 827 # SUP 4.76 HN SER 15 - HB3 GLU- 77 # SUP 0.99 Upper HG13 ILE 14 - HN SER 15 4.92 12 0.35 0.65 + + + +++ +++++* # peak 830 # SUP 6.88 Upper HN SER 18 - HA SER 19 4.52 17 0.45 0.58 +++ +++ *+++++++ +++ # peak 878 # SUP 2.19 Upper QG GLU- 16 - HN SER 18 5.31 6 0.21 0.35 * + ++ ++ # peak 882 # SUP 5.82 Upper HB2 GLU- 16 - HN SER 18 5.05 9 0.32 0.55 +++*+ + ++ + # peak 883 # SUP 5.26 Upper HN ILE 14 - HN SER 19 5.15 20 0.60 0.97 ++*+++++++++++++++++ # peak 890 # SUP 3.15 Upper HN SER 19 - HB3 LYS+ 20 4.46 19 0.46 0.55 +++ +++++*++++++++++ # peak 900 # SUP 3.53 HB ILE 14 - HN SER 19 # SUP 1.22 Upper HN LYS+ 20 - HG3 LYS+ 72 4.01 20 0.86 1.56 +++*++++++++++++++++ # peak 912 # SUP 0.88 HG3 LYS+ 17 - HN LYS+ 20 # SUP 1.48 Upper HN SER 21 - HA GLU- 68 4.36 7 0.28 0.85 + * ++ + + + # peak 924 # SUP 0.99 Upper HB2 LYS+ 20 - HN SER 21 4.26 17 0.38 0.44 +++ +*+ ++++++++ +++ # peak 926 # SUP 4.07 Upper HN SER 21 - HG3 LYS+ 72 4.51 15 0.43 0.71 ++++ + *+ + +++ ++++ # peak 928 # SUP 1.20 HN SER 21 - HB2 LEU 63 # SUP 1.94 HN SER 21 - HB3 GLU- 23 # SUP 0.20 Upper HN LEU 22 - HA THR 64 4.84 14 0.40 0.69 ++ ++++*+++ + + ++ # peak 937 # SUP 3.47 Upper QE LYS+ 20 - HN LEU 22 5.16 11 0.26 0.44 ++ + ++++ ++* + # peak 942 # SUP 0.71 QE LYS+ 11 - HN LEU 22 # SUP 4.32 Upper HN LEU 22 - HG LEU 22 4.59 6 0.14 0.50 + + + + + * # peak 948 # SUP 7.77 Upper HN GLU- 23 - QD PHE 62 5.26 6 0.25 0.83 + + + *+ + # peak 954 # SUP 1.74 Upper HD3 PRO 25 - HN LEU 26 4.24 20 0.93 1.13 ++++*+++++++++++++++ # peak 983 # SUP 4.42 HB ILE 24 - HN LEU 26 # SUP 0.88 Upper HB3 PRO 25 - HN ASN 29 4.74 9 0.29 0.61 +* + + ++ +++ # peak 1017 # SUP 2.51 Upper HN PHE 32 - QD PHE 32 3.61 10 0.29 0.41 + + * ++ +++ ++ # peak 1039 # SUP 5.60 Upper HN ALA 34 - HA PRO 37 3.59 20 0.56 0.94 +++++++++++++++*++++ # peak 1056 # SUP 0.75 Upper QB PHE 32 - HN PHE 36 3.58 20 1.05 1.17 +++++++++++++*++++++ # peak 1065 # SUP 1.46 Upper HB2 PRO 33 - HN THR 39 4.67 20 0.72 0.87 ++++++++++++++*+++++ # peak 1085 # SUP 1.23 Upper HN VAL 40 - HA THR 91 4.85 20 0.74 1.28 +++++++++++++++*++++ # peak 1094 # SUP 1.09 HN VAL 40 - HA LEU 42 # SUP 0.88 Upper HB THR 39 - HN VAL 40 4.02 14 0.31 0.52 +++++ ++++ +* +++ # peak 1098 # SUP 3.72 Upper HN VAL 40 - HB VAL 52 4.62 20 0.72 0.99 ++++++*+++++++++++++ # peak 1100 # SUP 2.58 HB ILE 38 - HN VAL 40 # SUP 2.17 HN VAL 40 - HB2 ARG+ 53 # SUP 3.11 HG2 PRO 33 - HN VAL 40 # SUP 0.75 Upper HN VAL 40 - HG3 ARG+ 53 4.70 12 0.31 0.73 + + +++++ ++ * ++ # peak 1101 # SUP 1.55 HG12 ILE 38 - HN VAL 40 # SUP 2.30 Upper HN LEU 42 - QG2 THR 91 4.61 7 0.23 0.51 ++* + + + + # peak 1115 # SUP 5.16 QG1 VAL 40 - HN LEU 42 # SUP 3.00 Upper HN LEU 42 - HE3 TRP 67 5.07 20 0.74 1.09 +++++++++++++++++*++ # peak 1117 # SUP 2.34 Upper HN LEU 43 - QG2 VAL 94 4.45 6 0.19 0.62 + + + +* + # peak 1127 # SUP 6.41 Upper HN LEU 43 - QG2 VAL 52 4.38 20 0.76 1.06 ++*+++++++++++++++++ # peak 1129 # SUP 1.25 HN LEU 43 - QD2 LEU 82 # SUP 0.28 Upper HN ARG+ 48 - HN SER 49 4.33 12 0.31 0.34 + ++ +++++ + ++* # peak 1150 # SUP 7.32 Upper HA SER 49 - HN THR 51 4.94 20 0.91 1.18 +++++*++++++++++++++ # peak 1168 # SUP 2.24 Upper HE1 TRP 50 - HA ASP- 73 4.82 8 0.26 0.48 ++++ ++ + * # peak 1180 # SUP 0.75 Upper HN VAL 40 - HN VAL 52 4.67 9 0.28 0.69 + + + * ++ + ++ # peak 1184 # SUP 3.24 Upper HN VAL 40 - HN MET 54 4.98 19 0.62 0.86 ++++++++++++++++ ++* # peak 1198 # SUP 1.60 Upper HA PRO 33 - HN MET 54 4.88 20 1.11 1.38 +++++*++++++++++++++ # peak 1202 # SUP 0.91 Upper HN LYS+ 55 - HA THR 64 4.64 20 0.49 0.89 ++++++++++++++++++*+ # peak 1216 # SUP 2.06 Upper HN LYS+ 55 - HG LEU 63 4.42 20 0.65 0.82 ++++++++++++++++++*+ # peak 1225 # SUP 3.70 HN LYS+ 55 - HB3 LEU 63 # SUP 3.25 Upper HN LYS+ 56 - HD2 LYS+ 56 3.90 14 0.42 0.92 +++ *++ ++++ +++ + # peak 1231 # SUP 7.72 Upper HN ARG+ 57 - HA LYS+ 60 4.16 18 0.52 0.84 +++++++++*+++ + ++++ # peak 1242 # SUP 1.81 HN GLY 58 - HA LYS+ 60 # SUP 0.69 Upper HB3 LYS+ 55 - HN ARG+ 57 3.96 14 0.45 0.83 +++ + + *++++++ ++ # peak 1243 # SUP 2.79 HN ARG+ 57 - QD LYS+ 60 # SUP 1.88 HD3 LYS+ 55 - HN ARG+ 57 # SUP 2.65 HB3 LYS+ 55 - HN GLY 58 # SUP 0.66 HN GLY 58 - QD LYS+ 60 # SUP 0.53 Upper QD LYS+ 60 - HN PHE 62 4.41 7 0.34 0.92 + + + * + ++ # peak 1261 # SUP 2.18 HB2 GLU- 23 - HN PHE 62 # SUP 2.17 HD3 LYS+ 55 - HN PHE 62 # SUP 0.84 Upper HB3 LYS+ 60 - HN PHE 62 4.76 17 0.34 0.44 +++++*+++ +++++ +++ # peak 1262 # SUP 2.00 QG LYS+ 55 - HN PHE 62 # SUP 0.97 Upper HD3 LYS+ 56 - HN VAL 61 5.01 20 0.69 1.14 +*++++++++++++++++++ # peak 1269 # SUP 0.75 Upper HB3 LEU 63 - HN THR 64 4.32 18 0.35 0.40 +++ +++*++++++ +++++ # peak 1320 # SUP 4.21 Upper HG2 ARG+ 53 - HN VAL 65 4.89 16 0.50 0.99 ++ +++++ +++*++ +++ # peak 1323 # SUP 0.99 HG3 ARG+ 53 - HN VAL 65 # SUP 1.57 HD2 LYS+ 55 - HN VAL 65 # SUP 0.11 Upper HN LYS+ 17 - HE1 TRP 67 4.40 19 0.75 1.27 ++++++++++++++++ +*+ # peak 1340 # SUP 2.63 Upper HE1 TRP 67 - HA GLU- 68 5.21 6 0.18 0.46 + + + + + * # peak 1345 # SUP 2.38 Upper HD21 ASN 69 - HA LYS+ 72 4.91 20 0.90 1.38 ++*+++++++++++++++++ # peak 1380 # SUP 0.40 Upper HN PHE 70 - HA VAL 71 4.77 19 0.48 0.72 +++++ +*++++++++++++ # peak 1427 # SUP 4.62 Upper QE LYS+ 72 - HN GLU- 77 4.99 14 0.38 0.69 ++++ ++*+++ +++ + # peak 1488 # SUP 1.27 Upper HN ILE 14 - HN ASP- 78 4.57 6 0.25 0.44 + *+ + ++ # peak 1497 # SUP 2.55 Upper HN TYR 81 - QD TYR 97 4.45 13 0.38 1.26 ++++ + +++ ++ *++ # peak 1501 # SUP 3.43 Upper QG2 ILE 14 - HN ASP- 78 4.99 15 0.34 0.52 + *+++ ++++++ + +++ # peak 1520 # SUP 4.22 Upper HB2 GLU- 77 - HN LYS+ 80 4.78 12 0.31 0.50 + ++++*+++ + ++ # peak 1532 # SUP 2.03 QG GLU- 77 - HN LYS+ 80 # SUP 1.08 Upper HN TYR 81 - HG LEU 82 4.15 20 0.77 1.01 ++*+++++++++++++++++ # peak 1540 # SUP 3.14 Upper QB MET 10 - HN PHE 84 4.00 18 0.41 0.63 ++++++++++ ++++++ +* # peak 1566 # SUP 1.85 HN PHE 84 - HB ILE 85 # SUP 3.67 QG GLN 8 - HN PHE 84 # SUP 2.07 Upper HN ILE 85 - QG2 VAL 94 4.78 19 0.73 1.16 ++++++++++ +++*+++++ # peak 1572 # SUP 2.33 Upper HN ASP- 89 - HB THR 91 4.81 6 0.21 0.77 + + + *+ + # peak 1612 # SUP 2.21 Upper HG2 ARG+ 88 - HN ASP- 89 4.57 16 0.49 0.97 ++++++++ +++++ + *+ # peak 1616 # SUP 5.44 Upper QG1 VAL 7 - HN ASP- 89 4.91 11 0.45 1.19 +++ * + +++ + ++ # peak 1617 # SUP 2.00 Upper HB2 ASP- 89 - HN THR 91 4.43 8 0.20 0.55 + + ++ ++ + * # peak 1644 # SUP 3.62 HD3 ARG+ 88 - HN THR 91 # SUP 1.21 Upper HB3 ASP- 89 - HN THR 91 4.47 9 0.23 0.60 + ++ + + +* ++ # peak 1646 # SUP 3.72 Upper QG ARG+ 90 - HN THR 91 4.48 6 0.17 0.49 + +* + ++ # peak 1648 # SUP 6.39 Upper HB ILE 85 - HN TYR 93 4.16 8 0.39 1.40 ++ + + + *+ + # peak 1656 # SUP 2.25 Upper HG LEU 42 - HN TYR 93 4.98 8 0.22 0.50 + ++ + +++* # peak 1657 # SUP 3.67 Upper HB3 LEU 42 - HN TYR 93 4.95 16 0.57 1.14 *+++++++++ + +++ + + # peak 1658 # SUP 3.46 Upper QE TYR 93 - HN VAL 94 4.64 20 0.65 0.93 ++++++++++++++++*+++ # peak 1663 # SUP 5.40 Upper HB3 PHE 92 - HN VAL 94 4.26 20 0.87 1.23 +++++++++*++++++++++ # peak 1665 # SUP 4.05 Upper QG2 THR 91 - HN VAL 94 4.98 20 0.74 0.98 +++++++++*++++++++++ # peak 1673 # SUP 2.13 QG2 ILE 85 - HN VAL 94 # SUP 2.91 Upper HN ILE 85 - HN ILE 95 5.12 11 0.31 0.48 + + +++ + ++ *++ # peak 1676 # SUP 2.95 Upper QD TYR 93 - HN ILE 95 5.06 15 0.37 0.76 +++ + ++*++ ++++++ # peak 1677 # SUP 3.08 HH2 TRP 67 - HN ILE 95 # SUP 0.62 Upper HG12 ILE 85 - HN ILE 95 4.39 18 0.50 0.82 + ++++++++++ +*+++++ # peak 1680 # SUP 0.75 QG LYS+ 80 - HN ILE 95 # SUP 0.24 Upper QG2 VAL 94 - HN ILE 96 4.74 20 0.85 1.17 ++++++++*+++++++++++ # peak 1697 # SUP 2.76 Upper HE1 TRP 50 - HN ASP- 73 4.70 11 0.35 0.66 +++* + + + ++++ # peak 1707 # SUP 0.75 Upper HA GLU- 6 - QG GLU- 6 3.01 10 0.28 0.32 *+ ++ +++ ++ + # peak 50 # SUP 3.63 Upper HB2 LYS+ 11 - QD LYS+ 11 2.91 8 0.29 0.66 ++ * + +++ + # peak 111 # SUP 4.30 HB2 LYS+ 11 - QB PRO 12 # SUP 4.23 Upper HB2 LYS+ 11 - QE LYS+ 11 3.19 6 0.24 0.63 + + + + + * # peak 119 # SUP 4.31 Upper QG2 ILE 14 - HG12 ILE 14 2.71 20 0.49 0.51 +++*++++++++++++++++ # peak 163 # SUP 6.16 Upper HB ILE 14 - QD1 ILE 14 2.70 20 0.49 0.50 ++++++++++*+++++++++ # peak 179 # SUP 7.28 Upper HA LYS+ 17 - QD LYS+ 17 3.28 18 0.79 0.99 +++ +++ +++*++++++++ # peak 209 # SUP 5.57 Upper HB3 LYS+ 17 - HG2 LYS+ 17 2.74 16 0.29 0.31 ++ +++ ++*+++++ +++ # peak 221 # SUP 7.00 Upper HA LYS+ 17 - HG2 LYS+ 17 3.21 20 0.60 0.65 ++++++++*+++++++++++ # peak 225 # SUP 7.00 Upper HB2 LYS+ 17 - HG3 LYS+ 17 2.74 16 0.29 0.31 ++ +++ ++*+++++ +++ # peak 233 # SUP 7.16 Upper HA LEU 22 - QD1 LEU 22 3.27 14 0.42 0.73 ++*++ +++ + ++++ + # peak 673 # SUP 6.27 Upper HA LYS+ 72 - HG2 LYS+ 72 3.38 11 0.31 0.35 + ++++ +++*++ # peak 933 # SUP 4.13 Upper QG2 ILE 24 - QD1 ILE 24 2.43 16 0.56 0.82 + +++ + ++++*++++++ # peak 1086 # SUP 7.13 Upper HA ILE 24 - QD1 ILE 24 3.15 10 0.40 0.84 ++++ ++* + + + # peak 1102 # SUP 7.31 Upper QB ALA 34 - HD3 PRO 37 3.92 20 0.48 0.61 ++++++++++++++++++*+ # peak 1478 # SUP 3.37 Upper QG2 VAL 7 - HG2 ARG+ 88 3.74 17 0.47 0.81 +++ +++++++*+++ +++ # peak 1514 # SUP 5.02 Upper QG2 VAL 7 - HG3 ARG+ 88 3.85 7 0.21 1.02 + *+ + + + + # peak 1515 # SUP 5.03 Upper QG1 VAL 7 - QG GLN 8 3.96 19 0.66 1.03 +++++++++++++++* +++ # peak 1518 # SUP 4.12 Upper QG1 VAL 7 - HB3 TYR 86 3.57 12 0.51 1.03 + ++ +++*+ ++ + + # peak 1523 # SUP 1.50 QG1 VAL 7 - HD3 ARG+ 90 # SUP 0.99 Upper HB VAL 7 - HE ARG+ 90 3.89 17 0.71 1.14 ++*+++++++++++ + ++ # peak 1532 # SUP 1.50 QB LYS+ 80 - QD TYR 97 # SUP 0.96 Upper HB VAL 7 - HN GLN 8 3.23 17 0.39 0.64 ++++ ++++++++ ++* ++ # peak 1534 # SUP 5.77 Upper QG2 VAL 7 - QE TYR 31 3.81 11 0.33 0.79 + ++ +++ ++ * + + # peak 1538 # SUP 2.31 Upper QG2 VAL 7 - HE ARG+ 90 3.32 10 0.28 0.63 + +++ + + + + *+ # peak 1539 # SUP 1.50 Upper QG2 VAL 7 - HN GLN 8 3.66 20 0.70 0.86 ++++++++++++++++*+++ # peak 1542 # SUP 6.11 Upper QG1 VAL 7 - HE ARG+ 90 3.36 17 0.55 0.94 +*++++++++++++ +++ # peak 1545 # SUP 2.68 Upper QG1 VAL 7 - HN GLN 8 3.23 16 0.48 0.95 + +*+ ++++++++++ + + # peak 1548 # SUP 6.11 Upper HN GLN 8 - HB2 GLN 8 3.41 7 0.16 0.49 + + + ++ +* # peak 1550 # SUP 5.95 Upper HN GLN 8 - HB3 GLN 8 3.49 19 0.44 0.54 +++*+++++++++++ ++++ # peak 1556 # SUP 6.29 Upper QG GLN 8 - HN PHE 9 3.53 20 0.68 0.86 +++++++++++++++++*++ # peak 1558 # SUP 2.98 Upper QE LYS+ 11 - QD PRO 12 3.42 13 0.36 0.94 +++++ + + + ++*++ # peak 1596 # SUP 4.97 Upper HB3 LYS+ 11 - QD PRO 12 3.59 12 0.24 0.45 *++++ + + ++ ++ + # peak 1597 # SUP 5.90 Upper HA PHE 13 - HB ILE 14 4.06 20 0.47 0.59 ++++++++++++++++++*+ # peak 1617 # SUP 5.03 Upper HA PHE 13 - QD1 ILE 14 4.08 13 0.30 0.44 ++ +++ +++ +++*+ # peak 1619 # SUP 5.66 Upper HB3 PHE 13 - HG LEU 82 4.12 15 0.52 0.96 ++ +++++++++ +*+ + # peak 1628 # SUP 1.54 Upper QG2 ILE 14 - HA LYS+ 17 3.59 12 0.32 0.55 +*+ ++ ++ ++ ++ + # peak 1638 # SUP 3.85 Upper HN ILE 14 - QG2 ILE 14 3.38 20 0.41 0.50 ++++++++++++++++++*+ # peak 1641 # SUP 7.32 Upper HN ILE 14 - HG13 ILE 14 3.88 20 0.60 0.66 ++++++++++++++++*+++ # peak 1649 # SUP 7.06 Upper HN ILE 14 - QD1 ILE 14 3.40 11 0.30 0.37 ++ ++ +++ ++ *+ # peak 1654 # SUP 8.15 Upper HB3 GLU- 16 - HN LYS+ 17 3.78 19 0.55 0.80 +++ +++*++++++++++++ # peak 1671 # SUP 7.68 Upper QB SER 15 - HN LYS+ 17 3.63 20 0.82 0.90 ++++++++++*+++++++++ # peak 1684 # SUP 6.56 Upper HN LYS+ 17 - HB3 SER 18 3.97 17 0.49 0.77 + *+++ +++++ +++++++ # peak 1706 # SUP 5.54 Upper HN LYS+ 17 - HB2 SER 18 3.65 15 0.39 0.63 ++ ++*+ ++++ +++++ # peak 1709 # SUP 5.37 Upper HB2 SER 21 - HA THR 64 3.56 9 0.26 0.49 +++ * + ++ + + # peak 1716 # SUP 1.50 Upper HB3 SER 21 - HA THR 64 3.88 18 0.42 0.75 +++ ++++++++++ ++*++ # peak 1718 # SUP 1.50 Upper HB2 SER 21 - HN LEU 22 3.61 12 0.39 0.60 + + +++*+++ + ++ # peak 1726 # SUP 4.25 Upper QE LYS+ 11 - HG LEU 22 4.39 8 0.27 0.78 + + ++ +* + + # peak 1736 # SUP 3.85 Upper HB3 LYS+ 17 - QD2 LEU 22 3.00 9 0.30 0.92 + + ++ +++ *+ # peak 1750 # SUP 1.24 HG2 ARG+ 53 - QD2 LEU 63 # SUP 4.52 HG3 ARG+ 53 - QD2 LEU 63 # SUP 4.59 HD2 LYS+ 55 - QD2 LEU 63 # SUP 2.78 QD2 LEU 22 - HG LEU 82 # SUP 0.75 Upper QE LYS+ 11 - QD2 LEU 22 3.12 11 0.28 0.50 ++++ + ++ + +*+ # peak 1753 # SUP 4.88 Upper HG13 ILE 24 - HD3 PRO 25 3.36 20 0.98 1.22 +*++++++++++++++++++ # peak 1815 # SUP 0.02 HB3 LYS+ 17 - HG13 ILE 24 # SUP 0.02 HG13 ILE 24 - HG LEU 42 # SUP 0.02 HG13 ILE 24 - HG2 ARG+ 53 # SUP 0.02 Upper HN ILE 24 - HG12 ILE 24 3.67 10 0.29 0.60 + + + *+++ +++ # peak 1828 # SUP 6.49 Upper HA PRO 25 - QE PHE 32 4.18 20 0.64 1.01 +++++++*++++++++++++ # peak 1842 # SUP 1.35 HN LYS+ 17 - HA SER 19 # SUP 2.76 Upper QD1 ILE 24 - HD2 PRO 25 4.09 20 0.82 1.10 +++*++++++++++++++++ # peak 1856 # SUP 5.99 Upper QD1 ILE 24 - HD3 PRO 25 4.42 15 0.36 0.80 + ++ + +++++*+++++ # peak 1857 # SUP 5.39 Upper QD1 LEU 26 - HB2 GLU- 59 3.24 19 0.52 0.77 *++++++++++++++++++ # peak 1871 # SUP 4.03 Upper QD1 LEU 26 - HN GLY 27 3.95 10 0.31 0.74 + + + *+++ +++ # peak 1886 # SUP 6.10 Upper QG2 ILE 24 - HB3 PHE 28 3.84 8 0.22 0.75 + + + + *+ + + # peak 1904 # SUP 2.36 Upper HB3 PRO 25 - HB2 PHE 28 4.05 10 0.25 0.63 ++++ + + + ++* # peak 1906 # SUP 1.71 HG LEU 26 - HB2 PHE 28 # SUP 0.58 Upper HA GLU- 30 - HN TYR 31 3.08 20 0.46 0.55 ++++++++*+++++++++++ # peak 1921 # SUP 3.10 Upper QB ALA 34 - HB3 PRO 37 3.93 20 0.90 1.04 ++++++++++++++++++*+ # peak 1934 # SUP 2.25 Upper QB ALA 34 - QG PRO 37 3.70 20 0.66 0.85 ++++++++++++++++++*+ # peak 1938 # SUP 2.25 Upper HN PHE 36 - HB3 PRO 37 3.47 20 0.85 0.88 ++++++++++++++++++*+ # peak 1955 # SUP 3.34 Upper HD3 PRO 35 - QE MET 54 3.89 15 0.35 0.55 ++++ +++ *++++ +++ # peak 1957 # SUP 0.75 Upper HA ALA 34 - HD3 PRO 35 3.30 20 0.40 0.46 +++++++++++++++*++++ # peak 1962 # SUP 2.17 HD3 PRO 35 - HA LYS+ 55 # SUP 0.74 Upper HB3 PRO 33 - HD2 PRO 35 3.39 20 0.44 0.59 ++++++++++*+++++++++ # peak 1968 # SUP 1.79 HG3 PRO 33 - HD2 PRO 35 # SUP 1.88 HD2 PRO 35 - QB MET 54 # SUP 0.75 Upper HN TYR 31 - HA PHE 32 3.76 20 0.65 0.79 ++++++++*+++++++++++ # peak 1991 # SUP 3.68 HA PHE 32 - HN THR 39 # SUP 0.24 Upper HA ALA 34 - HD2 PRO 35 3.36 20 0.62 0.66 +++++*++++++++++++++ # peak 1999 # SUP 3.06 HD2 PRO 35 - HA LYS+ 55 # SUP 0.75 Upper HA PRO 33 - HN ILE 38 3.27 12 0.30 0.41 ++ ++*+ +++++ + # peak 2001 # SUP 0.75 Upper HB2 PRO 33 - HN ILE 38 3.73 8 0.27 0.39 *+ + + + + + + # peak 2002 # SUP 2.00 Upper HB2 PRO 33 - HA LYS+ 55 3.99 18 0.41 0.56 ++++++++ +++++++ +*+ # peak 2005 # SUP 3.85 HB2 PRO 33 - HA ALA 34 # SUP 2.86 HB2 PRO 33 - HA ARG+ 53 # SUP 0.99 Upper HB2 PRO 33 - QE MET 54 3.73 8 0.27 0.50 + + + +++ * + # peak 2007 # SUP 5.38 Upper HB3 PRO 33 - QE MET 54 3.37 15 0.34 0.44 +++++ ++++ ++*+++ # peak 2010 # SUP 4.92 HB3 PRO 33 - HD3 LYS+ 56 # SUP 1.37 Upper HB3 PRO 33 - QG1 VAL 40 3.50 20 0.82 1.12 +++*++++++++++++++++ # peak 2011 # SUP 3.08 HB3 PRO 33 - HG3 LYS+ 56 # SUP 2.19 HB3 PRO 33 - QG2 THR 64 # SUP 0.24 Upper HB3 PRO 33 - HE2 LYS+ 56 3.66 11 0.28 0.57 +++ +++ + ++ *+ # peak 2013 # SUP 4.90 HB3 PRO 33 - HD3 PRO 35 # SUP 3.18 Upper HG2 PRO 33 - QG1 VAL 40 3.68 20 0.63 0.85 +++++++++*++++++++++ # peak 2016 # SUP 2.85 HG2 PRO 33 - QG2 THR 64 # SUP 0.57 Upper HG3 PRO 33 - HE2 LYS+ 56 3.33 15 0.46 0.72 ++++++++++ *+ ++ + # peak 2018 # SUP 4.12 Upper HG2 PRO 33 - HD2 PRO 35 3.19 20 0.63 0.79 +++++*++++++++++++++ # peak 2020 # SUP 2.67 Upper HA ILE 38 - QD1 ILE 38 3.32 20 0.74 0.79 ++*+++++++++++++++++ # peak 2043 # SUP 6.13 Upper HA ILE 38 - HG13 ILE 38 3.35 6 0.16 0.53 + + ++ +* # peak 2057 # SUP 6.00 Upper QG2 ILE 38 - HG12 ILE 38 2.76 16 0.37 0.47 ++++ +++++ ++++ ++* # peak 2061 # SUP 6.00 Upper HN ILE 38 - QD1 ILE 38 3.44 13 0.40 0.70 +++ * +++ + + ++++ # peak 2081 # SUP 6.13 Upper HN ILE 38 - HB ILE 38 3.11 12 0.38 0.87 +++ ++ + ++++* + # peak 2086 # SUP 6.00 Upper QG2 ILE 38 - HN THR 39 3.33 20 0.58 0.82 ++++++*+++++++++++++ # peak 2087 # SUP 6.75 Upper QG1 VAL 40 - HB3 ARG+ 90 2.71 10 0.32 0.74 +++ + + *++ ++ # peak 2102 # SUP 2.04 HG3 PRO 33 - QG1 VAL 40 # SUP 4.05 QG1 VAL 40 - HG2 ARG+ 53 # SUP 1.19 Upper QG1 VAL 40 - HB2 ARG+ 90 3.12 13 0.31 0.62 + ++++ ++++*++ + # peak 2104 # SUP 2.04 QG1 VAL 40 - HB3 ASP- 41 # SUP 3.71 Upper QG2 VAL 40 - HG2 ARG+ 53 3.19 13 0.36 0.72 ++ *+++++ +++ + + # peak 2105 # SUP 0.98 HG3 PRO 33 - QG2 VAL 40 # SUP 1.26 QG2 VAL 40 - HG LEU 42 # SUP 1.08 QG2 VAL 40 - HB3 ARG+ 90 # SUP 0.70 HB3 PRO 33 - QG2 VAL 40 # SUP 1.60 Upper QG2 VAL 40 - HB VAL 52 3.03 7 0.24 0.72 + +++ ++* # peak 2106 # SUP 2.98 QG2 VAL 40 - HB2 ARG+ 53 # SUP 2.20 HG2 PRO 33 - QG2 VAL 40 # SUP 1.87 QG2 VAL 40 - HG3 MET 54 # SUP 0.28 Upper HA THR 39 - QG2 VAL 40 3.49 12 0.36 0.72 ++ + * +++ ++ ++ + # peak 2109 # SUP 3.92 QG2 VAL 40 - HA VAL 52 # SUP 1.78 Upper QG1 VAL 40 - HA ARG+ 90 2.91 11 0.36 0.69 *+ +++ + ++ ++ + # peak 2114 # SUP 1.67 HA THR 39 - QG1 VAL 40 # SUP 4.62 Upper HB2 ASP- 41 - HA LEU 42 4.02 19 0.41 0.62 ++++++ +*+++++++++++ # peak 2129 # SUP 4.69 HB2 ASP- 41 - HA THR 91 # SUP 3.07 Upper QE PHE 32 - QG1 VAL 40 3.07 15 0.42 0.78 +++++ + +*+++++ ++ # peak 2133 # SUP 3.12 QG1 VAL 40 - HE ARG+ 90 # SUP 1.71 Upper QG1 VAL 40 - HN ASP- 41 3.32 20 0.71 1.03 *+++++++++++++++++++ # peak 2134 # SUP 5.11 Upper QE PHE 32 - QG2 VAL 40 3.27 17 0.49 0.83 +++++ ++++++++++ *+ # peak 2136 # SUP 1.09 QG2 VAL 40 - HE ARG+ 90 # SUP 0.54 Upper HN VAL 40 - QG2 VAL 40 3.04 11 0.37 0.74 +* +++ + ++ ++ + # peak 2139 # SUP 5.75 Upper HA LEU 42 - QD1 LEU 42 3.48 16 0.41 0.55 ++++ ++ +* ++++++++ # peak 2150 # SUP 6.38 Upper QD1 LEU 42 - QD1 LEU 76 3.00 10 0.38 1.07 + + + *++++ ++ # peak 2163 # SUP 0.72 QD1 LEU 42 - QD2 LEU 76 # SUP 0.75 Upper QD2 LEU 42 - QD1 LEU 76 2.86 20 1.10 1.55 ++++++++++*+++++++++ # peak 2175 # SUP 0.75 QD2 LEU 42 - QD2 LEU 76 # SUP 0.72 Upper QD2 LEU 42 - QG2 VAL 52 2.91 18 0.49 0.81 +++ ++++++*+++ +++++ # peak 2176 # SUP 2.21 QD2 LEU 42 - QD2 LEU 82 # SUP 0.02 Upper HN ARG+ 53 - HG2 ARG+ 53 3.54 17 0.42 0.81 +++ ++++++++ ++ +*++ # peak 2191 # SUP 5.07 HG2 ARG+ 53 - HN THR 64 # SUP 2.73 Upper QD2 LEU 42 - HN PHE 92 3.83 17 0.49 0.71 *+++++++ +++++ ++++ # peak 2207 # SUP 5.87 QD2 LEU 42 - HN TRP 67 # SUP 0.97 Upper HB3 ASP- 41 - QD1 LEU 43 3.03 19 0.54 0.77 +++++++++++ ++++*+++ # peak 2236 # SUP 2.49 Upper HA LEU 43 - QD1 LEU 43 3.23 18 0.49 0.69 ++ ++++++ +*++++++++ # peak 2240 # SUP 5.44 Upper QD2 LEU 43 - QB SER 49 2.55 6 0.19 0.70 * ++ + ++ # peak 2246 # SUP 4.95 Upper HA LEU 43 - QD2 LEU 43 2.72 6 0.14 0.53 * ++ + ++ # peak 2248 # SUP 6.60 Upper HN LEU 43 - QD1 LEU 43 3.38 20 0.54 0.68 +++++++*++++++++++++ # peak 2252 # SUP 6.78 Upper QD1 LEU 43 - HN TRP 50 3.79 15 0.43 0.85 ++++ +++++ + +++ * + # peak 2254 # SUP 2.31 Upper HN LEU 42 - HG LEU 43 4.36 17 0.50 0.74 ++++ +++*++ +++++++ # peak 2263 # SUP 5.45 HG LEU 43 - HN TYR 93 # SUP 3.73 Upper HN ARG+ 48 - HG2 ARG+ 48 3.72 20 0.43 0.56 +++++++++++++*++++++ # peak 2284 # SUP 7.60 Upper HN ARG+ 48 - HG3 ARG+ 48 4.01 8 0.28 0.47 + + + + +*++ # peak 2288 # SUP 7.60 Upper HA ARG+ 48 - HD2 ARG+ 48 4.14 14 0.34 0.45 +++*+++ ++ + ++++ # peak 2301 # SUP 6.68 Upper QB SER 49 - HA TRP 50 3.63 20 0.55 0.72 +++++++++++*++++++++ # peak 2329 # SUP 3.41 Upper HB2 TRP 50 - HA THR 51 4.69 14 0.31 0.41 +++++ ++ +++*++ + # peak 2333 # SUP 3.42 Upper QG2 THR 51 - HA VAL 52 3.37 11 0.32 0.50 +++ ++++++ + * # peak 2351 # SUP 3.68 HA THR 39 - QG2 THR 51 # SUP 0.75 Upper HN VAL 40 - QG2 THR 51 3.52 14 0.43 0.68 +++++ ++ ++ ++ + + * # peak 2360 # SUP 1.44 Upper HN VAL 52 - QG1 VAL 52 3.53 11 0.25 0.39 +++ +++ + * +++ # peak 2373 # SUP 5.34 Upper QG2 VAL 52 - HN ARG+ 53 3.41 20 0.66 0.91 +++*++++++++++++++++ # peak 2374 # SUP 4.75 QG2 VAL 52 - HN THR 64 # SUP 2.78 Upper QG1 VAL 52 - HA LEU 63 3.32 12 0.34 0.53 +++++*+++ + + + # peak 2380 # SUP 3.00 Upper HA THR 51 - QG1 VAL 52 3.73 11 0.32 0.53 +++ +++ + * +++ # peak 2381 # SUP 4.10 QG1 VAL 52 - HA MET 54 # SUP 0.33 Upper HG LEU 42 - QG2 VAL 52 3.08 12 0.43 0.82 + ++ + + +++*+ ++ # peak 2390 # SUP 1.67 QG2 VAL 52 - HG2 ARG+ 53 # SUP 3.36 Upper HA TRP 50 - QG2 VAL 52 3.74 20 0.66 1.19 ++++++++++++++++*+++ # peak 2396 # SUP 2.09 QG2 VAL 52 - HA THR 64 # SUP 0.33 Upper HB2 PRO 33 - HG2 ARG+ 53 4.34 11 0.28 0.47 + ++ +++ ++ +* + # peak 2423 # SUP 0.66 Upper HA ARG+ 53 - QD ARG+ 53 3.54 6 0.28 0.44 + * + ++ + # peak 2428 # SUP 5.31 QD ARG+ 53 - HA LYS+ 55 # SUP 0.76 Upper QE MET 54 - QD1 LEU 63 2.95 12 0.38 0.80 + + + ++*++ + +++ # peak 2430 # SUP 2.63 QD1 ILE 24 - QE MET 54 # SUP 0.02 Upper QE MET 54 - QE LYS+ 55 3.47 6 0.28 0.70 + + *++ + # peak 2439 # SUP 6.28 Upper HA PRO 33 - QE MET 54 3.72 20 0.88 0.99 *+++++++++++++++++++ # peak 2442 # SUP 0.02 HA ILE 38 - QE MET 54 # SUP 0.02 HB THR 4 - QE MET 54 # SUP 0.02 Upper HG3 MET 54 - QE MET 54 2.94 15 0.31 0.44 *++ +++ ++++ ++ +++ # peak 2461 # SUP 5.62 Upper HN MET 54 - HG2 MET 54 4.24 13 0.32 0.51 +++ +++ +*++ + + + # peak 2473 # SUP 6.25 Upper HG2 LYS+ 56 - HN ARG+ 57 3.99 6 0.24 0.51 + + *+ + + # peak 2528 # SUP 5.33 HG2 LYS+ 56 - HN GLY 58 # SUP 1.26 HN LYS+ 55 - HG2 LYS+ 56 # SUP 4.06 Upper HG2 LYS+ 56 - HE2 LYS+ 56 3.78 7 0.17 0.45 + + + *++ + # peak 2534 # SUP 6.85 Upper HE3 LYS+ 56 - QG2 VAL 61 3.27 6 0.21 0.55 + + + + *+ # peak 2556 # SUP 3.54 Upper QD2 LEU 26 - HB3 GLU- 59 3.25 17 0.50 0.95 ++ *++ ++++++++++++ # peak 2587 # SUP 2.02 QD1 LEU 26 - HB3 GLU- 59 # SUP 4.16 Upper HN LEU 63 - HG LEU 63 4.04 9 0.20 0.43 +++*+ + + ++ # peak 2595 # SUP 6.27 QG LYS+ 60 - HN PHE 62 # SUP 2.07 HN PHE 62 - HG LEU 63 # SUP 2.67 Upper QD1 ILE 24 - QG2 VAL 61 3.30 6 0.27 0.93 + + * + + + # peak 2606 # SUP 2.58 Upper HG12 ILE 24 - QG1 VAL 61 2.99 14 0.34 0.65 + ++ + +++++* ++++ # peak 2610 # SUP 0.75 Upper QB ASN 29 - QG2 VAL 61 3.67 11 0.30 0.68 +* + + ++ ++++ + # peak 2618 # SUP 1.50 Upper HA LYS+ 55 - QG2 VAL 61 3.67 8 0.40 1.25 +++ + *++ + # peak 2620 # SUP 4.26 Upper HA LYS+ 56 - QG1 VAL 61 3.77 17 0.48 0.65 +++*+ +++++++ + ++++ # peak 2626 # SUP 2.96 Upper QG2 VAL 61 - QD PHE 62 3.03 20 0.84 1.68 +++++++++*++++++++++ # peak 2628 # SUP 3.39 Upper HN VAL 61 - QG2 VAL 61 3.12 16 0.41 0.65 +++++++++ +++ * ++ + # peak 2633 # SUP 4.89 Upper HN LYS+ 55 - QG2 VAL 61 3.36 19 0.61 1.65 +++++ +++*++++++++++ # peak 2634 # SUP 9.49 Upper QG1 VAL 61 - QD PHE 62 2.99 20 0.86 1.23 +++++++++++++++*++++ # peak 2636 # SUP 4.06 Upper HN LYS+ 55 - QG1 VAL 61 3.47 19 0.48 0.84 +++++++++++++ +*++++ # peak 2640 # SUP 6.22 Upper HB2 GLU- 23 - QB PHE 62 3.98 9 0.30 0.74 ++++ ++ * ++ # peak 2648 # SUP 0.73 QD LYS+ 60 - QB PHE 62 # SUP 0.61 HD3 LYS+ 55 - QB PHE 62 # SUP 1.58 Upper HG3 ARG+ 53 - QD1 LEU 63 4.03 12 0.35 0.83 + +* + + +++++ ++ # peak 2659 # SUP 2.82 HB2 LYS+ 55 - QD1 LEU 63 # SUP 2.46 HD2 LYS+ 55 - QD1 LEU 63 # SUP 1.43 HG LEU 42 - QD1 LEU 63 # SUP 0.02 Upper HA VAL 52 - QD1 LEU 63 4.12 20 0.69 1.26 +++*++++++++++++++++ # peak 2662 # SUP 3.34 Upper QG1 VAL 52 - HG LEU 63 2.76 7 0.27 0.90 + *+ + + + + # peak 2669 # SUP 3.00 Upper HN LEU 63 - QD1 LEU 63 3.86 16 0.36 0.45 +++++++++ ++* + ++ + # peak 2675 # SUP 6.55 Upper QB PHE 62 - QD2 LEU 63 4.00 20 0.69 0.83 +++*++++++++++++++++ # peak 2680 # SUP 4.91 QD2 LEU 22 - QB PHE 62 # SUP 1.57 HE2 LYS+ 56 - QD2 LEU 63 # SUP 0.36 HB3 ASP- 41 - QD2 LEU 63 # SUP 0.28 Upper QD2 LEU 63 - HN THR 64 3.14 6 0.17 0.57 * + + + ++ # peak 2689 # SUP 4.75 HN ARG+ 53 - QD2 LEU 63 # SUP 4.16 Upper HN LEU 63 - QD2 LEU 63 3.22 9 0.26 0.52 + + *+ +++ + + # peak 2690 # SUP 7.37 HN PHE 62 - QD2 LEU 63 # SUP 3.71 QD2 LEU 22 - HN LEU 63 # SUP 2.59 Upper QB PHE 62 - QG2 THR 64 3.11 20 0.67 1.21 +++++++++++++++*++++ # peak 2692 # SUP 3.39 Upper QD PHE 62 - QG2 THR 64 4.15 19 0.89 1.35 ++++++++++++++* ++++ # peak 2698 # SUP 1.64 Upper HN ARG+ 53 - QG2 THR 64 3.48 20 0.64 0.81 +++++++++++*++++++++ # peak 2700 # SUP 0.83 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 3.29 19 0.42 0.62 +++++*+++++++++ ++++ # peak 2716 # SUP 1.22 Upper HA2 GLY 66 - HN GLU- 68 3.87 14 0.29 0.50 +++++ *+ + + + + +++ # peak 2723 # SUP 3.42 Upper HA1 GLY 66 - HN GLU- 68 3.61 7 0.31 0.84 + + *++ + + # peak 2724 # SUP 3.30 Upper QB GLU- 68 - HN LYS+ 72 4.37 12 0.32 0.66 + +++ + ++*++++ # peak 2747 # SUP 6.51 Upper HN GLU- 68 - HG2 GLU- 68 3.56 20 0.51 0.72 ++++++++++++++++*+++ # peak 2750 # SUP 4.82 Upper HA VAL 71 - QD2 LEU 82 3.61 12 0.32 0.50 ++++++* + +++ + # peak 2771 # SUP 0.75 Upper QB GLU- 68 - QG1 VAL 71 3.97 7 0.26 0.61 +++ + * ++ # peak 2784 # SUP 6.52 QG1 VAL 71 - HB2 LEU 82 # SUP 1.50 Upper QG2 VAL 71 - HA LEU 76 4.09 6 0.34 1.32 * + ++ + + # peak 2787 # SUP 3.74 Upper QG2 VAL 71 - HN GLU- 77 4.05 9 0.42 1.09 * ++ ++ ++ + + # peak 2792 # SUP 3.99 Upper QG2 VAL 71 - HN LEU 76 2.96 12 0.27 0.47 * ++++ ++ +++ ++ # peak 2799 # SUP 4.16 HN VAL 71 - QG2 VAL 71 # SUP 5.52 Upper QG1 VAL 71 - HN LYS+ 72 3.46 11 0.40 0.73 + ++*+ + +++ ++ # peak 2801 # SUP 6.48 Upper HB VAL 71 - HN LYS+ 72 3.45 9 0.30 0.80 + +++ *++ + + # peak 2809 # SUP 5.83 Upper QB LYS+ 72 - HA ASP- 73 3.62 19 0.39 0.44 +++++++++++*++ +++++ # peak 2817 # SUP 4.31 Upper HG3 LYS+ 72 - HN ASP- 73 4.21 6 0.24 0.43 + ++ +* + # peak 2825 # SUP 4.68 Upper HN ASN 75 - HB3 ASN 75 3.51 7 0.27 0.50 * + ++ + ++ # peak 2839 # SUP 5.89 Upper QD2 LEU 76 - QG2 ILE 96 2.51 9 0.30 0.49 + ++++ + + + * # peak 2863 # SUP 2.23 QG2 VAL 71 - QD2 LEU 76 # SUP 4.29 Upper QD2 LEU 76 - QD1 LEU 82 3.53 8 0.24 0.56 + + ++ + + +* # peak 2866 # SUP 2.96 Upper QG2 VAL 71 - QD1 LEU 76 2.68 19 0.61 1.02 ++++++*+++++++++++ + # peak 2874 # SUP 6.92 QD1 LEU 76 - QG2 ILE 96 # SUP 2.00 Upper HG LEU 76 - HN GLU- 77 4.49 20 0.71 1.06 +++++++++++*++++++++ # peak 2892 # SUP 6.53 Upper HN LYS+ 72 - QD1 LEU 76 4.13 17 0.42 0.57 + ++*+ ++++++++++++ # peak 2900 # SUP 1.99 Upper HN ASN 74 - QD2 LEU 76 4.00 11 0.27 0.58 ++ ++++*+ + + + # peak 2902 # SUP 5.63 Upper HB3 GLU- 77 - HN ASP- 78 3.46 14 0.44 0.82 ++++* +++++ + + ++ # peak 2910 # SUP 4.20 Upper QG GLU- 77 - HN ASP- 78 3.57 6 0.22 0.92 + ++ + + * # peak 2912 # SUP 4.07 Upper HA GLU- 77 - QB ASP- 78 3.57 20 0.60 0.70 +++++++++++*++++++++ # peak 2914 # SUP 3.43 HA ILE 96 - HB3 TYR 97 # SUP 3.59 Upper HB2 GLU- 77 - QB ASP- 78 3.81 15 0.37 0.92 ++ ++++*+++ +++++ # peak 2925 # SUP 3.27 Upper HB2 GLU- 77 - QG LYS+ 80 3.66 12 0.38 0.62 * ++++++++ + + + # peak 2929 # SUP 2.83 QG GLU- 77 - QG LYS+ 80 # SUP 3.24 Upper QD1 LEU 22 - QD1 LEU 82 2.85 7 0.33 0.97 + + + ++ * + # peak 2947 # SUP 1.31 QD1 LEU 82 - QG2 VAL 94 # SUP 2.88 Upper QG1 VAL 71 - QD1 LEU 82 2.82 12 0.45 1.10 + +++ +*++ + +++ # peak 2948 # SUP 0.75 Upper QD2 LEU 22 - QD1 LEU 82 2.99 8 0.27 0.52 + + +++ + * + # peak 2950 # SUP 1.50 Upper HB3 PHE 13 - QD1 LEU 82 3.44 15 0.44 0.66 ++ ++++++++ +++*+ # peak 2953 # SUP 3.87 HB3 TYR 81 - QD1 LEU 82 # SUP 3.18 Upper QD1 LEU 82 - HA GLN 83 3.89 19 0.70 1.14 +++++++++++*++++ +++ # peak 2957 # SUP 2.90 HA LYS+ 11 - QD1 LEU 82 # SUP 1.50 Upper QD2 LEU 82 - QG2 VAL 94 2.67 8 0.21 0.62 + * + ++ + + + # peak 2958 # SUP 3.38 QD1 LEU 22 - QD2 LEU 82 # SUP 0.75 Upper HB3 PHE 84 - QD PHE 92 4.24 11 0.34 0.76 ++++ + + +* ++ + # peak 3000 # SUP 0.91 Upper HA ILE 85 - QD1 ILE 85 3.41 7 0.19 0.49 + + + ++ * + # peak 3025 # SUP 5.30 Upper HD3 ARG+ 48 - HA TRP 50 3.68 12 0.31 0.51 +++ + ++ + *+++ + # peak 3059 # SUP 1.22 Upper HD2 ARG+ 88 - HN ASP- 89 3.99 9 0.21 0.56 + + * + ++ + ++ # peak 3065 # SUP 5.58 Upper QG1 VAL 40 - HA ARG+ 90 3.30 8 0.26 0.71 ++ + + ++ +* # peak 3072 # SUP 1.67 QD1 ILE 38 - HA ARG+ 90 # SUP 1.66 HA PHE 62 - QG2 THR 64 # SUP 4.51 Upper HN ARG+ 90 - QG ARG+ 90 4.04 6 0.15 0.43 + + + * + + # peak 3083 # SUP 6.71 Upper HG LEU 43 - QG2 THR 91 3.14 6 0.19 0.69 * ++ + ++ # peak 3090 # SUP 2.38 Upper HA TYR 93 - QG2 VAL 94 3.84 11 0.34 0.85 + * +++ ++ + ++ + # peak 3119 # SUP 4.56 Upper HB3 TYR 93 - HN VAL 94 4.21 10 0.23 0.50 +++*+ + + + ++ # peak 3123 # SUP 7.06 Upper HB2 TYR 93 - HN VAL 94 4.26 6 0.14 0.41 + + * + + + # peak 3130 # SUP 5.65 Upper QE TYR 45 - HB VAL 94 3.80 9 0.23 0.60 +++*+ + +++ # peak 3132 # SUP 1.21 Upper HB3 LEU 82 - QG2 VAL 94 3.09 6 0.20 0.83 + * + + ++ # peak 3141 # SUP 3.09 HB3 LEU 42 - QG2 VAL 94 # SUP 4.62 Upper HB2 LEU 82 - QG2 VAL 94 3.45 7 0.17 0.46 + + + +++ * # peak 3142 # SUP 2.89 HB2 LEU 42 - QG2 VAL 94 # SUP 3.75 HB2 PHE 84 - QG2 VAL 94 # SUP 1.09 Upper HB3 PHE 92 - QG2 VAL 94 3.68 11 0.32 0.78 + + + ++*+ +++ + # peak 3143 # SUP 3.71 Upper HB2 PHE 92 - QG2 VAL 94 4.29 17 0.43 0.65 ++++++++++ +++ + ++* # peak 3144 # SUP 2.19 HB3 TRP 67 - QG2 VAL 94 # SUP 1.17 Upper QG2 VAL 94 - HA ILE 95 4.07 20 1.21 1.45 ++++++++*+++++++++++ # peak 3159 # SUP 5.86 Upper QG1 VAL 7 - HG3 ARG+ 88 4.00 17 0.58 1.09 +*++++++++++ ++ + ++ # peak 3183 # SUP 3.25 Upper QG2 ILE 95 - QD1 ILE 95 2.55 19 0.66 0.72 +++++++++++* +++++++ # peak 3184 # SUP 7.02 Upper QG2 VAL 94 - QD1 ILE 95 3.42 20 0.50 0.67 +++++++++++*++++++++ # peak 3185 # SUP 8.02 Upper HN ILE 95 - HG12 ILE 95 3.77 17 0.44 0.66 +++++++++++ ++ +*++ # peak 3211 # SUP 6.36 Upper QD1 ILE 95 - HN ILE 96 4.15 19 0.54 0.74 ++++++*+++++ +++++++ # peak 3220 # SUP 6.62 Upper QD2 LEU 76 - HB ILE 96 3.76 13 0.34 0.57 *++++++ + +++++ # peak 3226 # SUP 2.25 QD1 LEU 76 - HB ILE 96 # SUP 1.98 Upper QD2 LEU 76 - QG2 ILE 96 2.62 6 0.22 0.44 + ++ + + * # peak 3229 # SUP 2.23 QD1 LEU 76 - QG2 ILE 96 # SUP 2.00 Upper QD2 LEU 82 - QD1 ILE 96 2.91 19 0.61 0.97 ++++++++++++* ++++++ # peak 3232 # SUP 0.75 Upper QG2 ILE 96 - HB2 TYR 97 3.59 20 0.52 0.67 *+++++++++++++++++++ # peak 3246 # SUP 3.99 Upper HA LYS+ 80 - QG2 ILE 96 3.68 13 0.34 0.83 ++ +++ ++ * +++++ # peak 3248 # SUP 2.01 Upper HA PHE 32 - HG3 PRO 33 4.24 20 0.46 0.57 +++++++*++++++++++++ # peak 3292 # SUP 5.58 Upper HA PHE 32 - QG PRO 35 4.24 20 0.85 1.03 +++++++++++++++++++* # peak 3299 # SUP 2.21 Upper HD1 TRP 50 - HB2 ASN 69 3.86 12 0.40 0.95 + *+++++ + + + ++ # peak 53 # SUP 2.59 Upper HN TRP 50 - HD1 TRP 50 5.11 10 0.30 0.39 + + ++++ * +++ # peak 71 # SUP 5.07 Upper HB3 SER 46 - HZ2 TRP 50 4.75 12 0.30 0.57 ++++ *+++ + + + + # peak 72 # SUP 0.75 Upper QG2 ILE 85 - QE TYR 93 4.15 12 0.40 0.90 ++ *+ + +++ ++++ # peak 125 # SUP 1.38 QD2 LEU 82 - QE TYR 93 # SUP 0.32 Upper HG2 MET 10 - QD TYR 97 3.66 20 0.44 0.66 +++++++++++*++++++++ # peak 138 # SUP 0.75 Upper QD1 ILE 95 - QE TYR 97 4.29 13 0.43 1.02 +++ ++ ++* + ++++ # peak 151 # SUP 2.97 Upper QD1 LEU 42 - QD PHE 92 3.88 6 0.20 0.50 + + +*+ + # peak 166 # SUP 5.99 Upper QE TYR 45 - HG12 ILE 95 4.41 9 0.28 0.51 ++* +++ + + + # peak 181 # SUP 2.61 QE TYR 45 - HB3 ASN 74 # SUP 0.02 Upper QD TYR 45 - HN VAL 94 4.09 18 0.56 1.02 ++++++ ++ +*++++++++ # peak 184 # SUP 2.90 Upper HA TYR 31 - QE TYR 31 4.07 17 0.60 1.28 +++++++ +++ *+ +++++ # peak 198 # SUP 3.43 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 4.47 20 0.95 1.25 +++++++++++++++++*++ # peak 201 # SUP 2.07 Upper HG12 ILE 95 - QE TYR 97 5.13 10 0.31 0.62 ++++++ * + + + # peak 203 # SUP 2.25 HG3 PRO 25 - QE TYR 31 # SUP 0.02 Upper HN PHE 28 - QD TYR 31 4.87 19 0.54 0.80 + ++++*+++++++++++++ # peak 221 # SUP 1.50 QD TYR 31 - HN ASP- 87 # SUP 0.39 Upper QE PHE 9 - QD PHE 32 4.57 20 0.87 1.36 ++++++*+++++++++++++ # peak 224 # SUP 0.75 Upper QB PHE 32 - QD PHE 36 3.67 20 0.77 0.98 +++++*++++++++++++++ # peak 250 # SUP 1.82 Upper QD PHE 36 - QG PRO 37 4.29 7 0.21 0.70 +* + + + ++ # peak 255 # SUP 2.67 HB3 TYR 31 - QD PHE 36 # SUP 0.24 Upper QD PHE 9 - HB2 LYS+ 11 4.60 7 0.29 0.57 + +++ ++* # peak 260 # SUP 0.98 Upper QE PHE 9 - HB3 LEU 82 4.37 9 0.33 0.71 + + + + ++ +*+ # peak 268 # SUP 0.83 QE PHE 9 - HB3 LEU 42 # SUP 0.50 Upper QE PHE 9 - QD2 LEU 82 5.05 19 0.52 0.91 ++++++++++*+++ +++++ # peak 269 # SUP 0.79 QE PHE 9 - QG2 VAL 52 # SUP 0.02 Upper HN LEU 26 - QD PHE 28 4.43 20 0.53 0.98 +++++++++++*++++++++ # peak 281 # SUP 3.18 Angle PSI VAL 7 141.00 161.00 20 22.02 29.45 +++++++++++++++++++* Angle PHI GLN 8 224.00 260.00 20 26.24 36.80 ++++++++++++++++++*+ Angle PHI PHE 9 190.00 234.00 9 4.64 11.72 + +++* ++ ++ Angle PSI PHE 9 150.00 170.00 10 4.49 10.17 + +++ +++*+ + Angle PHI PHE 13 227.00 293.00 16 7.37 13.41 +++ +++++ *++ +++++ Angle PSI PHE 13 119.00 139.00 11 5.54 12.20 + + ++++ +*+++ Angle PHI LYS+ 17 250.00 290.00 19 7.04 10.26 +++*++++++++++++ +++ Angle PSI LYS+ 17 320.00 0.00 17 9.24 12.64 +++ +*+ ++++++++ +++ Angle PHI SER 21 200.00 268.00 16 7.16 11.98 +++ ++* +++ ++++ +++ Angle PHI ILE 24 247.00 301.00 11 4.55 9.71 + + ++++ + ++ * + Angle PSI ILE 24 110.00 132.00 20 20.85 28.34 ++*+++++++++++++++++ Angle PHI LEU 26 286.00 310.00 7 3.32 7.61 +* + + + ++ Angle PHI GLY 27 283.00 303.00 10 5.25 9.00 ++++ + * + +++ Angle PHI PHE 28 272.00 306.00 16 7.59 14.78 + ++++ + +++++++ +*+ Angle PSI PHE 28 309.00 339.00 17 9.37 17.49 +++++++ ++*++++++ + Angle PHI ASN 29 284.00 304.00 10 5.52 11.42 + ++ ++ +* + + + Angle PSI ASN 29 314.00 336.00 11 5.07 9.98 ++ + ++ *+ ++++ Angle PHI TYR 31 253.00 291.00 14 10.30 21.73 ++ +++ + ++++ ++ *+ Angle PSI TYR 31 333.00 9.00 19 13.63 23.46 ++++++++++++*++++ ++ Angle PSI PRO 33 137.00 161.00 20 73.89 102.57 ++++++++++++++++++*+ Angle PHI ALA 34 211.00 263.00 20 105.48 116.80 ++++++++*+++++++++++ Angle PSI ALA 34 132.00 160.00 20 127.78 133.49 +++++++++++++++*++++ Angle PSI PRO 35 131.00 155.00 20 116.38 123.79 +++++*++++++++++++++ Angle PHI PHE 36 224.00 290.00 20 59.52 64.87 ++++++++++*+++++++++ Angle PSI PHE 36 109.00 147.00 20 45.49 48.46 +++++++*++++++++++++ Angle PSI PRO 37 137.00 159.00 13 6.21 12.27 ++ +*++ + + + ++++ Angle PHI THR 39 206.00 248.00 20 23.27 31.10 +++++++++++++++++*++ Angle PSI THR 39 152.00 178.00 18 14.63 27.67 +++++ ++++++++*+ +++ Angle PSI VAL 40 140.00 162.00 19 10.39 18.59 +++++++++++*++ +++++ Angle PHI ASP- 41 218.00 250.00 11 5.08 13.74 + + +++++ *+ + + Angle PHI LEU 42 218.00 250.00 17 9.58 15.79 ++++++ *+++++++ +++ Angle PSI LEU 42 121.00 157.00 19 9.53 15.21 +++++++++++ ++++++*+ Angle PSI ASP- 44 137.00 167.00 17 10.64 20.10 +++++++*++ ++++ +++ Angle PHI THR 51 246.00 274.00 16 8.54 15.48 +++++ +++++*++ + + + Angle PSI VAL 52 119.00 155.00 8 3.47 11.08 + + * ++ + ++ Angle PHI MET 54 223.00 249.00 10 4.91 11.65 ++ + ++++ +*+ Angle PHI LYS+ 56 241.00 267.00 10 4.77 12.20 + + +*+++ ++ + Angle PSI LYS+ 56 108.00 128.00 14 6.20 11.59 +++++ +++ + + + *+ + Angle PSI ARG+ 57 99.00 131.00 18 16.05 21.52 ++++++++++*+++ +++ + Angle PHI GLU- 59 249.00 269.00 19 14.99 22.21 +*++++++++++++ +++++ Angle PSI GLU- 59 320.00 2.00 6 4.12 9.55 * ++ + + + Angle PSI VAL 61 122.00 148.00 11 6.56 19.53 + + ++ ++++ + + * Angle PHI PHE 62 219.00 251.00 18 10.64 13.94 +++++++++ +*+ ++++++ Angle PHI LEU 63 258.00 278.00 10 6.77 23.54 + + ++ *++ +++ Angle PSI LEU 63 104.00 142.00 11 4.60 10.41 + ++*+++ ++ ++ Angle PSI VAL 65 123.00 143.00 18 9.69 16.04 +++++++++++++ +*++ + Angle PHI GLU- 68 287.00 307.00 12 6.29 13.95 +++++ * + + +++ + Angle PHI ASN 69 283.00 303.00 8 5.32 12.11 ++ * ++ + + + Angle PSI ASN 69 310.00 330.00 6 3.31 13.29 * ++ + + + Angle PHI ASP- 73 283.00 303.00 6 3.79 12.77 + *+ + + + Angle PSI ASP- 73 321.00 341.00 9 4.67 6.95 + ++ +++ + *+ Angle PSI ASN 74 340.00 14.00 8 4.58 15.23 + +*+++ + + Angle PHI LEU 76 50.00 70.00 15 6.30 10.10 +++++++++++ +++ * Angle PHI GLU- 77 217.00 253.00 15 8.68 19.31 ++ ++++ ++++*+ ++ + Angle PHI ASP- 78 273.00 307.00 19 10.44 14.36 +++++++++++++++++* + Angle PSI LYS+ 80 135.00 163.00 15 8.82 15.05 ++ ++++++++ +++*+ Angle PHI LEU 82 225.00 249.00 15 10.33 17.54 ++ ++++++*+ +++++ Angle PSI GLN 83 125.00 145.00 12 7.45 17.51 ++*++ + +++ + ++ Angle PHI PHE 84 232.00 258.00 6 3.14 9.76 + + ++ *+ Angle PSI PHE 84 118.00 138.00 11 4.93 11.72 +++ ++ +*+ + ++ Angle PHI TYR 86 233.00 253.00 11 6.63 22.90 + + ++*+ + ++++ Angle PHI ARG+ 90 224.00 264.00 7 5.81 32.46 + ++ + * + + Angle PSI ARG+ 90 109.00 147.00 20 32.84 40.45 ++++++++*+++++++++++ Angle PHI THR 91 224.00 256.00 20 16.72 30.62 ++++++++++++++++*+++ Angle PSI THR 91 118.00 140.00 8 6.09 17.74 * + + +++ + + Angle PHI PHE 92 232.00 254.00 8 4.81 16.82 * ++ + + + ++ Angle PSI ILE 95 117.00 143.00 20 17.32 32.04 +++++++++++++++++*++ Angle PHI ILE 96 242.00 266.00 20 17.86 22.31 +++*++++++++++++++++ 311 violated distance constraints. 68 violated angle constraints. RMSDs for residues 5..95: Average backbone RMSD to mean : 0.51 +/- 0.12 A (0.38..0.93 A) Average heavy atom RMSD to mean : 1.13 +/- 0.17 A (0.90..1.74 A)