Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 135.41 308 110.5 0.94 66 47.8 0.61 41 1025.4125.27 2 140.00 288 107.8 1.08 72 52.6 0.66 47 1038.2124.11 3 141.78 300 113.7 1.10 56 50.3 0.54 39 1023.4124.52 4 141.89 301 113.4 1.09 77 53.4 0.56 47 1017.8124.82 5 143.54 300 113.9 1.32 81 52.7 0.63 44 1033.9124.89 6 143.72 299 111.5 1.08 72 51.2 0.62 45 1056.9125.66 7 144.16 311 114.5 1.02 68 53.6 0.71 45 1085.2124.78 8 144.25 304 112.8 1.16 80 53.1 0.58 45 1063.0123.38 9 144.85 300 115.3 1.07 73 52.2 0.55 46 1022.0123.96 10 145.12 295 113.6 1.08 72 50.3 0.61 39 1002.4124.90 11 145.41 306 113.5 1.02 77 54.7 0.61 53 1102.4125.63 12 146.40 312 116.7 1.24 76 51.1 0.75 43 1057.4125.49 13 146.60 300 114.7 1.18 71 51.9 0.65 43 1039.4123.98 14 146.96 309 116.7 1.11 67 50.0 0.64 44 1121.6125.18 15 147.49 299 114.2 1.16 72 54.7 0.55 48 1097.3125.06 16 147.88 298 116.1 1.34 82 53.9 0.63 45 1079.5125.85 17 148.13 313 115.5 1.22 86 59.4 0.58 46 1084.5124.53 18 148.77 307 113.5 1.14 85 55.2 0.67 41 1025.4122.00 19 149.33 315 120.7 1.21 69 51.9 0.69 49 1057.9123.71 20 149.34 307 117.4 1.35 69 52.9 0.73 47 1055.5121.32 Ave 145.05 304 114.3 1.15 74 52.6 0.63 45 1054.5124.45 +/- 3.37 7 2.6 0.11 7 2.4 0.06 3 31.5 1.14 Min 135.41 288 107.8 0.94 56 47.8 0.54 39 1002.4121.32 Max 149.34 315 120.7 1.35 86 59.4 0.75 53 1121.6125.85 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN GLU- 6 - QG1 VAL 7 5.21 6 0.07 0.34 + + +++* # peak 692 # SUP 3.55 Upper HN VAL 7 - QG2 ILE 85 4.65 19 0.42 0.91 +++++++++++ +++*++++ # peak 699 # SUP 3.34 Upper HE21 GLN 8 - HG3 MET 10 5.50 11 0.11 0.32 + +++++ *+ +++ # peak 724 # SUP 0.75 Upper HN PHE 9 - QD PHE 92 5.40 20 0.55 0.82 +++++++++++++*++++++ # peak 739 # SUP 0.69 Upper HN LEU 43 - HN PHE 92 4.78 19 0.29 0.47 ++++++++++*++++ ++++ # peak 764 # SUP 4.33 Upper HN PHE 13 - HB2 TYR 81 4.92 9 0.17 0.45 ++ ++ *+++ + # peak 794 # SUP 2.49 Upper QG PRO 12 - HN PHE 13 4.47 20 0.33 0.42 *+++++++++++++++++++ # peak 796 # SUP 4.32 Upper HN ILE 14 - HB2 GLU- 16 5.15 20 0.65 0.85 ++++++*+++++++++++++ # peak 808 # SUP 2.70 HB2 LYS+ 11 - HN ILE 14 # SUP 0.02 Upper HN ILE 14 - HB2 LYS+ 17 5.07 9 0.10 0.29 * ++ ++++ ++ # peak 809 # SUP 2.28 HN ILE 14 - QB LYS+ 80 # SUP 0.75 Upper HN SER 15 - QG GLU- 16 5.25 6 0.08 0.41 + + ++ *+ # peak 826 # SUP 5.40 Upper HG12 ILE 14 - HN SER 15 5.17 12 0.29 0.62 ++ + + ++++ + ++ * # peak 829 # SUP 6.88 Upper HG13 ILE 14 - HN SER 15 5.13 19 0.29 0.60 +++++++++++*+ ++++++ # peak 830 # SUP 6.88 Upper HN SER 18 - HA SER 19 4.72 20 0.32 0.43 +++++++*++++++++++++ # peak 878 # SUP 2.19 Upper QB SER 15 - HN SER 18 5.06 8 0.12 0.49 + +++* ++ + # peak 879 # SUP 4.33 Upper HN ILE 14 - HN SER 19 5.38 14 0.22 0.46 ++++ +++ + *+ ++ ++ # peak 890 # SUP 3.13 Upper HN SER 19 - HA LYS+ 20 5.07 18 0.15 0.23 ++++++ ++++++*+++++ # peak 893 # SUP 2.48 Upper QB SER 15 - HN SER 19 4.74 13 0.15 0.32 ++ *++ +++ +++ ++ # peak 897 # SUP 3.40 Upper HN SER 19 - HB3 LYS+ 20 4.66 16 0.22 0.54 ++++++++++ +++++ * # peak 900 # SUP 3.54 HB ILE 14 - HN SER 19 # SUP 1.22 Upper HG3 LYS+ 17 - HN LYS+ 20 4.18 20 0.58 1.02 +++++++++++++*++++++ # peak 912 # SUP 1.54 Upper HN SER 21 - HA GLU- 68 4.56 7 0.11 0.73 + + + ++ + * # peak 924 # SUP 0.99 Upper HB3 LYS+ 20 - HN SER 21 4.33 12 0.17 0.38 ++ + ++++ + * ++ + # peak 927 # SUP 4.37 Upper HN SER 21 - HB2 LEU 63 4.70 15 0.31 0.98 ++ +++++ ++ ++ ++ +* # peak 928 # SUP 2.15 Upper HN LEU 22 - QD PHE 62 5.43 12 0.12 0.32 ++++ ++++ +++ * # peak 933 # SUP 4.51 Upper HN LEU 22 - HA THR 64 5.05 8 0.10 0.30 ++ + +++ +* # peak 937 # SUP 4.51 Upper QE LYS+ 11 - HN LEU 22 5.39 6 0.07 0.22 +* +++ + # peak 942 # SUP 3.84 QE LYS+ 20 - HN LEU 22 # SUP 0.71 Upper HN LEU 22 - QG2 THR 64 4.73 20 0.68 0.98 +++++++++++++++++++* # peak 947 # SUP 2.30 Upper HN LEU 22 - HG LEU 22 4.79 10 0.12 0.29 + +*+ + + ++ ++ # peak 948 # SUP 7.40 Upper HN GLU- 23 - QD PHE 62 5.49 19 0.36 0.54 +++ +++++++*++++++++ # peak 954 # SUP 1.74 Upper HN GLU- 23 - QD1 LEU 82 4.67 19 0.35 0.80 +++++++++++++++ +++* # peak 962 # SUP 1.59 HN GLU- 23 - HB3 LEU 82 # SUP 1.83 Upper HD3 PRO 25 - HN LEU 26 4.42 20 0.74 0.87 +++++++++++++++*++++ # peak 983 # SUP 4.54 HB ILE 24 - HN LEU 26 # SUP 0.87 Upper HN PHE 32 - QD PHE 32 3.77 6 0.07 0.18 + ++ +* + # peak 1039 # SUP 5.68 Upper HN ALA 34 - HA PRO 37 3.74 20 0.29 0.36 +++++++++++*++++++++ # peak 1056 # SUP 0.75 Upper QB PHE 32 - HN PHE 36 3.73 20 0.99 1.14 +++++++++++++++++*++ # peak 1065 # SUP 1.46 Upper HN PHE 36 - HB2 PRO 37 4.43 20 0.86 0.88 *+++++++++++++++++++ # peak 1067 # SUP 3.92 Upper HB2 PRO 33 - HN THR 39 4.88 20 0.81 1.10 ++++++++++++++*+++++ # peak 1085 # SUP 1.31 Upper HN VAL 40 - HA THR 91 5.06 20 0.41 0.86 +++++++++++++++++*++ # peak 1094 # SUP 1.02 HN VAL 40 - HA LEU 42 # SUP 0.97 Upper HB ILE 38 - HN VAL 40 4.82 20 0.63 0.90 ++++++++++*+++++++++ # peak 1100 # SUP 2.11 HN VAL 40 - HB2 ARG+ 53 # SUP 3.24 HN VAL 40 - HB VAL 52 # SUP 2.74 Upper HN VAL 40 - HG3 ARG+ 53 4.91 17 0.27 0.57 ++++ + +++++++ +*+++ # peak 1101 # SUP 1.46 HG12 ILE 38 - HN VAL 40 # SUP 2.46 Upper HN LEU 42 - HE3 TRP 67 5.29 18 0.42 0.72 ++ +++++++ ++*++++++ # peak 1117 # SUP 2.28 Upper HN LEU 43 - QG2 VAL 52 4.57 20 0.89 1.31 +++++++++++++++++++* # peak 1129 # SUP 1.19 HN LEU 43 - QD2 LEU 82 # SUP 0.41 Upper HN ASP- 44 - HN VAL 94 4.81 19 0.28 0.63 +++++++++++++++ +++* # peak 1132 # SUP 4.62 Upper HN ARG+ 48 - HN SER 49 4.52 19 0.14 0.15 ++++++++++* ++++++++ # peak 1150 # SUP 7.15 Upper HE1 TRP 50 - HA ASP- 73 5.03 18 0.27 0.45 ++++++++++ ++ +*++++ # peak 1180 # SUP 0.75 Upper HN VAL 40 - HN VAL 52 4.87 16 0.22 0.43 ++ ++++++++*+ + +++ # peak 1184 # SUP 3.06 Upper HN VAL 40 - HN MET 54 5.20 16 0.25 0.62 ++++* +++ ++ ++++++ # peak 1198 # SUP 2.93 Upper QD PHE 32 - HN MET 54 5.36 19 0.33 0.56 +++++++ ++*+++++++++ # peak 1209 # SUP 2.45 Upper HN LYS+ 55 - HA LYS+ 56 4.68 7 0.07 0.12 + + + * ++ + # peak 1215 # SUP 4.06 Upper HN LYS+ 55 - HA THR 64 4.84 20 0.40 0.68 ++++++++++++++++++*+ # peak 1216 # SUP 2.06 Upper HN LYS+ 55 - HG LEU 63 4.61 20 0.40 0.76 ++++*+++++++++++++++ # peak 1225 # SUP 3.66 HN LYS+ 55 - HB3 LEU 63 # SUP 3.22 Upper HN LYS+ 56 - HD2 LYS+ 56 4.07 17 0.34 0.79 +++++++ +++++++++ * # peak 1231 # SUP 7.80 Upper HN ARG+ 57 - HA LYS+ 60 4.34 20 0.46 0.57 ++++*+++++++++++++++ # peak 1242 # SUP 1.86 Upper HN ARG+ 57 - QD LYS+ 60 4.14 20 0.41 0.63 +++++++++*++++++++++ # peak 1243 # SUP 3.28 HB3 LYS+ 55 - HN ARG+ 57 # SUP 2.80 HD3 LYS+ 55 - HN ARG+ 57 # SUP 2.52 Upper HG2 LYS+ 56 - HN ARG+ 57 4.76 12 0.12 0.22 + ++ + +*++ +++ + # peak 1246 # SUP 5.03 HG2 LYS+ 56 - HN GLY 58 # SUP 1.15 Upper QD LYS+ 60 - HN PHE 62 4.61 7 0.17 0.63 + + * +++ + # peak 1261 # SUP 2.38 HB2 GLU- 23 - HN PHE 62 # SUP 2.07 HD3 LYS+ 55 - HN PHE 62 # SUP 1.14 Upper HB3 LYS+ 60 - HN PHE 62 4.97 17 0.17 0.29 ++++* ++++++++ +++ + # peak 1262 # SUP 2.09 QG LYS+ 55 - HN PHE 62 # SUP 1.45 Upper HG2 LYS+ 56 - HN PHE 62 4.66 9 0.14 0.60 ++ *+ ++ ++ + # peak 1263 # SUP 0.79 Upper HG2 MET 54 - HN LEU 63 4.82 19 0.28 0.46 + +++*++++++++++++++ # peak 1306 # SUP 2.74 Upper HA PHE 62 - HN THR 64 5.13 9 0.09 0.24 ++ + ++++*+ # peak 1311 # SUP 2.12 HA VAL 52 - HN THR 64 # SUP 1.67 Upper HG2 ARG+ 53 - HN VAL 65 5.11 19 0.30 0.55 +++* +++++++++++++++ # peak 1323 # SUP 0.76 HG3 ARG+ 53 - HN VAL 65 # SUP 1.33 HD2 LYS+ 55 - HN VAL 65 # SUP 0.10 Upper HN ASN 69 - HG2 LYS+ 72 5.50 9 0.09 0.22 ++ + + + ++* + # peak 1375 # SUP 1.94 Upper HZ2 TRP 50 - HN ASP- 73 4.65 20 0.39 0.66 ++++++++++*+++++++++ # peak 1408 # SUP 0.75 Upper HN PHE 70 - HA VAL 71 4.98 11 0.11 0.19 ++ +* + + +++++ # peak 1427 # SUP 4.61 Upper HN ASN 74 - QD1 ILE 96 4.81 7 0.13 0.62 + ++ + * + + # peak 1464 # SUP 2.25 Upper HN ASN 75 - HG LEU 76 5.22 9 0.25 0.90 + + ++ ++*+ + # peak 1472 # SUP 5.14 HN ASN 75 - QD2 LEU 82 # SUP 1.30 Upper HB3 PHE 13 - HN LEU 76 4.51 20 0.60 1.35 +++++++++++++++++++* # peak 1481 # SUP 0.75 Upper HN ILE 14 - HN ASP- 78 4.77 20 0.54 0.79 ++++++++++*+++++++++ # peak 1497 # SUP 2.62 Upper QE PHE 9 - HN PHE 84 4.32 20 0.37 0.65 ++++++++++++++++++*+ # peak 1504 # SUP 2.84 Upper HN TYR 81 - HG LEU 82 4.33 20 0.61 0.92 ++++++++++++++*+++++ # peak 1540 # SUP 3.13 Upper HH2 TRP 67 - HN GLN 83 4.77 20 0.58 0.90 ++++++++++++++*+++++ # peak 1555 # SUP 1.08 HN GLN 83 - QD TYR 93 # SUP 0.08 Upper HN ASP- 89 - HB THR 91 5.02 7 0.13 0.55 + +*+ ++ + # peak 1612 # SUP 2.21 Upper HG2 ARG+ 88 - HN ASP- 89 4.77 13 0.23 0.87 ++ +++++++ + *++ # peak 1616 # SUP 5.24 Upper QG1 VAL 7 - HN ASP- 89 5.13 8 0.20 0.67 + + + +++*+ # peak 1617 # SUP 1.83 Upper HN ASP- 89 - HN THR 91 4.51 9 0.13 0.70 + +++ *+ + ++ # peak 1620 # SUP 5.85 Upper HN ARG+ 90 - QG2 THR 91 5.26 16 0.25 0.51 + ++++ +*++++++ +++ # peak 1637 # SUP 3.49 Upper HB3 ASP- 89 - HN THR 91 4.67 12 0.23 0.76 ++ + + + +++*+ ++ # peak 1646 # SUP 3.77 Upper QG ARG+ 90 - HN THR 91 4.67 10 0.13 0.33 ++++ +* + ++ + # peak 1648 # SUP 6.36 Upper HB ILE 85 - HN TYR 93 4.35 20 0.56 0.94 +++++++++++++++++++* # peak 1656 # SUP 0.02 HB2 LEU 82 - HN TYR 93 # SUP 0.02 QG GLN 8 - HN TYR 93 # SUP 0.02 QB MET 10 - HN TYR 93 # SUP 0.02 Upper HG LEU 42 - HN TYR 93 5.20 14 0.24 0.99 +*+ ++ +++++++ + + # peak 1657 # SUP 3.34 Upper HB3 LEU 42 - HN TYR 93 5.17 15 0.34 1.34 + ++++++ +++*++++ # peak 1658 # SUP 3.25 Upper QE TYR 93 - HN VAL 94 4.84 20 0.38 0.55 +++*++++++++++++++++ # peak 1663 # SUP 4.88 Upper HB3 PHE 92 - HN VAL 94 4.44 20 0.82 1.03 ++++++++++++*+++++++ # peak 1665 # SUP 4.09 Upper QG2 THR 91 - HN VAL 94 5.20 20 0.53 0.77 ++++++++++*+++++++++ # peak 1673 # SUP 2.13 QG2 ILE 85 - HN VAL 94 # SUP 1.49 Upper QD TYR 93 - HN ILE 95 5.28 17 0.18 0.45 ++ +++*++++++++++ + # peak 1677 # SUP 3.21 HH2 TRP 67 - HN ILE 95 # SUP 0.89 Upper QG2 VAL 94 - HN ILE 96 4.95 20 0.64 0.92 +++++*++++++++++++++ # peak 1697 # SUP 3.02 Upper HA GLU- 6 - QG GLU- 6 3.14 14 0.14 0.19 ++ +++*+ +++ ++++ # peak 50 # SUP 3.63 Upper QG2 ILE 14 - HG12 ILE 14 2.83 10 0.18 0.37 + + ++ + *+ ++ + # peak 163 # SUP 6.19 Upper QG2 ILE 14 - HG13 ILE 14 2.89 10 0.16 0.32 ++ + + + + * ++ + # peak 164 # SUP 6.19 Upper HB ILE 14 - QD1 ILE 14 2.81 20 0.38 0.39 ++++++++*+++++++++++ # peak 179 # SUP 7.27 Upper HB3 LYS+ 17 - HG2 LYS+ 17 2.86 19 0.19 0.20 +++++*++++++++++++ + # peak 221 # SUP 7.00 Upper HA LYS+ 17 - HG2 LYS+ 17 3.35 20 0.41 0.47 +++++++++++++++++*++ # peak 225 # SUP 6.31 Upper HB2 LYS+ 17 - HG3 LYS+ 17 2.86 19 0.19 0.20 +++++*++++++++++++ + # peak 233 # SUP 7.13 Upper HG3 LYS+ 17 - QE LYS+ 17 3.10 16 0.20 0.46 ++ +++++++ ++ ++++* # peak 238 # SUP 6.98 Upper HB2 LEU 22 - QD2 LEU 22 2.40 9 0.09 0.35 + ++ + *+ ++ + # peak 657 # SUP 5.67 HB2 LEU 22 - QD2 LEU 63 # SUP 3.40 Upper HA LEU 22 - QD1 LEU 22 3.41 6 0.11 0.48 + + + ++ * # peak 673 # SUP 6.27 Upper HA LYS+ 72 - HG2 LYS+ 72 3.53 8 0.08 0.26 * ++ + ++ + + # peak 933 # SUP 4.13 Upper QG2 ILE 24 - QD1 ILE 24 2.53 6 0.19 0.64 + + + *++ # peak 1086 # SUP 7.20 Upper HA ILE 24 - QD1 ILE 24 3.29 13 0.21 0.51 + ++ ++ + + ++* +++ # peak 1102 # SUP 7.31 Upper QB ALA 34 - HD3 PRO 37 4.09 20 0.31 0.37 +++*++++++++++++++++ # peak 1478 # SUP 3.37 Upper HA1 GLY 5 - HN GLU- 6 3.31 10 0.14 0.33 *+++ ++++ ++ # peak 1505 # SUP 2.31 Upper QG2 VAL 7 - HG2 ARG+ 88 3.90 7 0.13 1.05 + ++ *+ + + # peak 1514 # SUP 3.24 Upper QG2 VAL 7 - HG3 ARG+ 88 4.02 10 0.13 0.40 ++ +*+ + +++ + # peak 1515 # SUP 5.03 Upper HA GLN 8 - QG2 ILE 85 4.05 19 0.47 1.08 +++++++++*+++++++ ++ # peak 1516 # SUP 4.71 Upper HB2 GLN 8 - QG2 ILE 85 4.05 10 0.22 0.93 + ++ ++ ++*++ # peak 1517 # SUP 5.89 Upper QG1 VAL 7 - QG GLN 8 4.13 19 0.41 0.78 ++++++++ *++++++++++ # peak 1518 # SUP 4.12 Upper QG2 VAL 7 - QG GLN 8 4.11 18 0.45 1.16 ++++ +++++ +++*+++++ # peak 1519 # SUP 4.12 Upper QG1 VAL 7 - HD3 ARG+ 90 3.73 15 0.44 1.16 ++ ++++* +++++ + ++ # peak 1523 # SUP 1.87 QG1 VAL 7 - HB3 TYR 86 # SUP 1.50 Upper HB VAL 7 - HE ARG+ 90 4.06 7 0.12 0.54 ++* +++ + # peak 1532 # SUP 1.50 Upper HB VAL 7 - HN GLN 8 3.37 8 0.21 0.85 + + ++ ++*+ # peak 1534 # SUP 5.77 Upper QG2 VAL 7 - QD TYR 31 3.53 13 0.13 0.28 *+ +++ + +++ ++ + + # peak 1537 # SUP 3.83 Upper QG2 VAL 7 - QE TYR 31 3.97 17 0.26 0.66 +++ *+++ ++ ++++++++ # peak 1538 # SUP 2.69 Upper QG2 VAL 7 - HN GLN 8 3.82 20 0.52 0.67 ++++++++*+++++++++++ # peak 1542 # SUP 6.11 Upper QG1 VAL 7 - HE ARG+ 90 3.50 13 0.19 0.53 ++ +++* ++ +++ ++ # peak 1545 # SUP 3.13 Upper QG1 VAL 7 - HN GLN 8 3.37 13 0.17 0.50 ++ +++ + *+++ +++ # peak 1548 # SUP 6.11 Upper HN GLN 8 - HB2 GLN 8 3.56 12 0.12 0.28 ++*+ + + + ++ + ++ # peak 1550 # SUP 5.95 Upper HN GLN 8 - HB3 GLN 8 3.64 14 0.13 0.32 ++ +*++++ +++ +++ # peak 1556 # SUP 6.29 Upper QG GLN 8 - HN PHE 9 3.68 17 0.53 0.80 +++++++*+++++ ++++ # peak 1558 # SUP 3.57 Upper HG3 MET 10 - HN LYS+ 11 3.94 20 0.33 0.52 ++++*+++++++++++++++ # peak 1571 # SUP 5.07 Upper QE LYS+ 11 - QD PRO 12 3.57 9 0.13 0.82 +* + + + ++++ # peak 1596 # SUP 5.28 Upper HB3 LYS+ 11 - QD PRO 12 3.74 12 0.14 0.38 + ++++ ++*+++ + # peak 1597 # SUP 5.94 Upper HA PHE 13 - HB ILE 14 4.23 13 0.12 0.24 + ++ + +++ *++ ++ + # peak 1617 # SUP 5.03 Upper HA PHE 13 - QD1 ILE 14 4.26 18 0.19 0.45 +++ ++++++++++++ +*+ # peak 1619 # SUP 5.62 Upper HB3 PHE 13 - HG LEU 82 4.30 20 0.68 0.98 +++++*++++++++++++++ # peak 1628 # SUP 1.56 Upper HB3 GLN 8 - QG2 ILE 85 3.21 8 0.20 1.18 + + ++ ++*+ # peak 1634 # SUP 3.98 Upper HN ILE 14 - QG2 ILE 14 3.52 19 0.18 0.24 ++++++++++++++++++ * # peak 1641 # SUP 7.44 Upper HN ILE 14 - HG12 ILE 14 3.98 10 0.22 0.54 ++ + + + + + ++ * # peak 1647 # SUP 7.06 Upper HN LEU 63 - HG LEU 63 4.32 6 0.06 0.22 ++ ++ + * # peak 1648 # SUP 6.17 HG12 ILE 14 - HN GLY 79 # SUP 0.75 HN PHE 62 - HG LEU 63 # SUP 2.64 Upper HN ILE 14 - HG13 ILE 14 4.05 10 0.24 0.71 + + ++ + ++ ++ * # peak 1649 # SUP 7.06 Upper QD1 ILE 14 - QE LYS+ 17 3.68 12 0.16 0.43 + + ++ +++*+ +++ # peak 1651 # SUP 2.31 Upper QD1 ILE 14 - HN LYS+ 17 3.86 20 0.73 0.89 +++++++++++++*++++++ # peak 1653 # SUP 6.20 Upper HN ILE 14 - QD1 ILE 14 3.55 18 0.18 0.31 ++++++++++++++++ *+ # peak 1654 # SUP 8.15 Upper HA GLU- 68 - HB VAL 71 3.40 8 0.15 0.44 ++ + + *++ + # peak 1658 # SUP 3.24 HA GLU- 68 - QB PHE 70 # SUP 3.76 Upper HB3 GLU- 16 - HN LYS+ 17 3.95 11 0.17 0.41 * + ++++ ++ ++ + # peak 1671 # SUP 7.35 Upper QD2 LEU 26 - QG GLU- 59 3.10 15 0.17 0.43 + ++ ++ ++++ +++*++ # peak 1676 # SUP 3.31 QD1 LEU 26 - QG GLU- 59 # SUP 3.84 Upper QG GLU- 16 - HN LYS+ 17 3.88 13 0.12 0.22 + *++ +++++ ++++ # peak 1677 # SUP 8.60 Upper HA SER 15 - HN LYS+ 17 3.60 20 0.39 0.50 +++++++++++++*++++++ # peak 1689 # SUP 4.64 Upper HN LYS+ 17 - HG3 LYS+ 17 3.71 13 0.12 0.38 + + +++*+ ++ + ++ + # peak 1700 # SUP 9.26 Upper HN LYS+ 17 - HB3 SER 18 4.14 17 0.19 0.41 ++++*+++++ +++ ++++ # peak 1706 # SUP 5.54 Upper HN LYS+ 17 - HB2 SER 18 3.81 15 0.16 0.33 + + +++ +++*++++++ # peak 1709 # SUP 5.37 Upper HB2 SER 21 - HA THR 64 3.72 8 0.08 0.26 + * +++ ++ + # peak 1716 # SUP 1.50 Upper HB3 SER 21 - HA THR 64 4.05 15 0.24 0.90 ++*+ ++ ++++ +++ ++ # peak 1718 # SUP 1.50 Upper HB2 LYS+ 20 - HB2 SER 21 4.19 7 0.15 0.60 + + +*+ + + # peak 1722 # SUP 3.93 Upper HG LEU 22 - HN GLU- 23 4.30 9 0.13 0.41 +++++ + * + + # peak 1739 # SUP 6.82 Upper QD2 LEU 22 - HG LEU 82 3.13 20 0.66 0.87 +++++++*++++++++++++ # peak 1750 # SUP 1.90 HG2 ARG+ 53 - QD2 LEU 63 # SUP 4.52 HG3 ARG+ 53 - QD2 LEU 63 # SUP 4.56 HB3 LYS+ 17 - QD2 LEU 22 # SUP 1.31 Upper QD2 LEU 22 - HA ILE 24 4.20 18 0.23 0.43 +++ ++++*+++++++ +++ # peak 1754 # SUP 2.06 QD ARG+ 53 - QD2 LEU 63 # SUP 2.81 HA ILE 24 - QD2 LEU 63 # SUP 0.52 QD2 LEU 22 - HB2 TRP 67 # SUP 0.65 Upper QG2 ILE 24 - HB2 PHE 28 3.25 7 0.10 0.34 ++ + + + *+ # peak 1807 # SUP 3.11 Upper QG2 ILE 24 - HN PHE 28 4.22 10 0.11 0.27 +++ ++ + + *++ # peak 1825 # SUP 4.63 QG2 ILE 24 - HN LEU 26 # SUP 2.30 Upper HN ILE 24 - HG12 ILE 24 3.83 6 0.07 0.32 + + + ++* # peak 1828 # SUP 6.47 Upper HN ILE 24 - QD1 ILE 24 3.83 9 0.11 0.32 + *+ + ++ + + + # peak 1834 # SUP 7.37 Upper QD1 ILE 24 - HN LEU 63 3.93 8 0.09 0.44 *+ + ++ +++ # peak 1835 # SUP 5.04 QD1 ILE 24 - HN PHE 62 # SUP 3.13 Upper QD PHE 9 - HD2 PRO 25 4.39 9 0.09 0.31 + + * + ++ + ++ # peak 1840 # SUP 0.89 Upper HA PRO 25 - QE PHE 32 4.37 20 0.51 0.69 ++++++++++++++*+++++ # peak 1842 # SUP 1.35 HN LYS+ 17 - HA SER 19 # SUP 2.76 Upper QD1 ILE 24 - HD2 PRO 25 4.27 15 0.33 0.85 ++ ++++ +++*+ ++++ # peak 1856 # SUP 5.98 Upper QD1 ILE 24 - HD3 PRO 25 4.61 11 0.16 0.34 + ++ + + + + + +*+ # peak 1857 # SUP 5.38 Upper QD1 LEU 26 - HB2 GLU- 59 3.38 20 0.35 0.55 +++++++*++++++++++++ # peak 1871 # SUP 3.95 Upper HA LEU 26 - QD1 LEU 26 2.94 6 0.05 0.19 + + + +*+ # peak 1874 # SUP 4.00 Upper QD1 LEU 26 - HD22 ASN 29 3.78 9 0.12 0.43 + + + ++ *+++ # peak 1882 # SUP 2.52 Upper QD1 LEU 26 - HN LYS+ 60 3.87 11 0.14 0.28 + *+ ++ +++ + ++ # peak 1884 # SUP 2.70 Upper QD1 LEU 26 - HN GLY 27 4.12 7 0.12 0.42 +++ + ++* # peak 1886 # SUP 6.12 Upper QG2 ILE 24 - HB3 PHE 28 4.01 10 0.16 0.48 +++ + + +++ *+ # peak 1904 # SUP 2.37 Upper HB3 PRO 25 - HB2 PHE 28 4.22 9 0.10 0.28 ++ + ++ + *++ # peak 1906 # SUP 1.71 Upper QB GLU- 30 - HA TYR 31 3.72 20 0.37 0.47 ++++++*+++++++++++++ # peak 1916 # SUP 3.60 Upper HA GLU- 30 - HN TYR 31 3.22 20 0.35 0.40 ++++++++++++*+++++++ # peak 1921 # SUP 3.10 Upper QB ALA 34 - HB3 PRO 37 4.10 20 0.74 0.79 +++*++++++++++++++++ # peak 1934 # SUP 2.25 Upper QB ALA 34 - QG PRO 37 3.86 20 0.54 0.62 +++*++++++++++++++++ # peak 1938 # SUP 2.25 Upper HN PHE 36 - HB3 PRO 37 3.63 20 0.69 0.70 ++++++++++++++++++*+ # peak 1955 # SUP 3.92 Upper QB PHE 32 - HD3 PRO 35 3.95 19 0.20 0.35 +++++++++++++++ +*++ # peak 1960 # SUP 4.62 Upper HA ALA 34 - HD3 PRO 35 3.44 20 0.29 0.30 +++++++++++++++*++++ # peak 1962 # SUP 2.17 Upper HB3 PRO 33 - HD2 PRO 35 3.54 20 0.41 0.54 +++++++++++++++++++* # peak 1968 # SUP 1.99 HG3 PRO 33 - HD2 PRO 35 # SUP 1.91 Upper HD2 PRO 33 - HD3 PRO 35 4.33 19 0.19 0.35 +++++++++++++++ +*++ # peak 1975 # SUP 3.00 Upper HN TYR 31 - HA PHE 32 3.92 20 0.49 0.70 ++++++++++++*+++++++ # peak 1991 # SUP 3.68 Upper HA ALA 34 - HD2 PRO 35 3.50 20 0.55 0.56 +++++++++++++++++++* # peak 1999 # SUP 3.20 Upper HA PRO 33 - HN ILE 38 3.42 18 0.17 0.25 + ++++++++++ +++*+++ # peak 2001 # SUP 0.75 Upper HB2 PRO 33 - HN ILE 38 3.89 12 0.11 0.22 + ++ ++ +++ *+++ # peak 2002 # SUP 2.00 Upper HB2 PRO 33 - HA ALA 34 4.17 20 0.51 0.57 ++++++++++++++++++*+ # peak 2005 # SUP 3.06 HB2 PRO 33 - HA LYS+ 55 # SUP 3.67 HB2 PRO 33 - HA ARG+ 53 # SUP 0.98 Upper HB2 PRO 33 - QG1 VAL 40 3.80 11 0.14 0.34 + +++ + +* + +++ # peak 2008 # SUP 4.20 HB2 PRO 33 - HG3 LYS+ 56 # SUP 3.04 Upper HB3 PRO 33 - HG3 LYS+ 56 3.65 16 0.32 1.04 + ++ +++*+++ ++ ++++ # peak 2011 # SUP 3.40 HB3 PRO 33 - QG1 VAL 40 # SUP 2.81 Upper HB3 PRO 33 - HE2 LYS+ 56 3.82 16 0.42 0.64 +*+++++ +++++++++ # peak 2013 # SUP 5.71 HB3 PRO 33 - HD3 PRO 35 # SUP 3.33 Upper HG3 PRO 33 - HE2 LYS+ 56 3.47 16 0.42 0.72 *++++++ +++++++ + + # peak 2018 # SUP 5.24 Upper HG2 PRO 33 - HD2 PRO 35 3.33 20 0.60 0.80 +++++++++++++++++++* # peak 2020 # SUP 2.66 Upper HG2 PRO 33 - HA LYS+ 55 3.76 12 0.14 0.38 +++ + +++ +*++ + # peak 2024 # SUP 4.05 Upper HA ILE 38 - QD1 ILE 38 3.46 19 0.45 0.57 ++++++++++ ++++++*++ # peak 2043 # SUP 6.19 HA ILE 38 - QG1 VAL 40 # SUP 1.79 Upper HA ILE 38 - QD1 ILE 38 3.27 15 0.50 0.81 ++ ++++++++++ *++ # peak 2056 # SUP 6.19 HA ALA 2 - QD1 ILE 38 # SUP 0.75 Upper QG2 ILE 38 - HG12 ILE 38 2.88 20 0.34 0.36 *+++++++++++++++++++ # peak 2061 # SUP 6.29 Upper QG2 ILE 38 - HA THR 39 4.19 20 0.59 1.02 ++++++++++*+++++++++ # peak 2067 # SUP 4.54 QG2 ILE 38 - HA ARG+ 90 # SUP 0.75 Upper QD1 ILE 38 - HA ARG+ 90 4.15 16 0.22 0.55 ++++++++++ +*+++ + # peak 2069 # SUP 2.40 QD1 ILE 38 - HA THR 39 # SUP 5.09 Upper HN ILE 38 - QD1 ILE 38 3.59 17 0.45 0.70 + ++++++++ +*++++ ++ # peak 2081 # SUP 6.19 Upper HG13 ILE 38 - HN THR 39 4.27 18 0.18 0.28 *+++++++++ ++++++ ++ # peak 2092 # SUP 6.75 Upper HN ILE 38 - HG13 ILE 38 3.55 18 0.18 0.76 ++++++ +++*+ +++++++ # peak 2093 # SUP 6.00 Upper HA THR 39 - QG2 THR 39 3.11 8 0.05 0.13 + + ++ *+ ++ # peak 2099 # SUP 4.00 Upper QG1 VAL 40 - HB2 ARG+ 90 3.26 13 0.18 0.38 ++++++ * + ++ +++ # peak 2104 # SUP 1.69 Upper QG2 VAL 40 - HG2 ARG+ 53 3.33 19 0.32 0.59 ++*++++++++++ ++++++ # peak 2105 # SUP 1.85 HG3 PRO 33 - QG2 VAL 40 # SUP 1.24 QG2 VAL 40 - HG LEU 42 # SUP 1.08 QG2 VAL 40 - HB3 ARG+ 90 # SUP 0.68 Upper QG2 VAL 40 - HB VAL 52 3.17 12 0.37 0.81 +*++ ++++ + + ++ # peak 2106 # SUP 2.67 QG2 VAL 40 - HB2 ARG+ 53 # SUP 2.25 QG2 VAL 40 - HG3 MET 54 # SUP 0.33 HG2 PRO 33 - QG2 VAL 40 # SUP 1.63 Upper HA THR 39 - QG2 VAL 40 3.64 15 0.34 0.72 + +++ ++ ++* ++++++ # peak 2109 # SUP 4.30 QG2 VAL 40 - HA VAL 52 # SUP 1.83 Upper HA THR 39 - QG1 VAL 40 3.04 11 0.25 0.58 + *+ ++ + + ++++ # peak 2114 # SUP 4.76 QG1 VAL 40 - HA ARG+ 90 # SUP 1.64 Upper HB2 ASP- 41 - QG2 THR 91 4.02 6 0.08 0.35 + + + +* + # peak 2122 # SUP 3.83 QG1 VAL 40 - HB2 ASP- 41 # SUP 2.36 Upper HB2 ASP- 41 - HA LEU 42 4.19 15 0.23 0.38 +++++* ++ +++ ++ ++ # peak 2129 # SUP 5.65 HB2 ASP- 41 - HA THR 91 # SUP 2.85 Upper QE PHE 32 - QG1 VAL 40 3.20 16 0.21 0.42 ++ +++ *+++ + ++++++ # peak 2133 # SUP 2.76 QG1 VAL 40 - HE ARG+ 90 # SUP 1.56 Upper QE PHE 32 - QG2 VAL 40 3.41 20 0.47 0.80 +++++++++*++++++++++ # peak 2136 # SUP 1.01 Upper HN VAL 40 - QG2 VAL 40 3.17 11 0.32 0.68 + ++ ++ + + +++* # peak 2139 # SUP 5.75 Upper HA LEU 42 - QD1 LEU 42 3.63 12 0.12 0.25 +* + ++ + + ++ + ++ # peak 2150 # SUP 6.74 Upper HG LEU 42 - HN VAL 94 5.50 8 0.12 0.35 + + * + + ++ + # peak 2189 # SUP 3.87 Upper HN ARG+ 53 - HG2 ARG+ 53 3.70 12 0.17 0.51 +++ + + + + +++ *+ # peak 2191 # SUP 5.08 HG2 ARG+ 53 - HN THR 64 # SUP 2.84 Upper HN LEU 42 - HG LEU 42 3.99 6 0.08 0.40 + + + + *+ # peak 2192 # SUP 6.50 HG LEU 42 - HN TYR 93 # SUP 3.34 Upper HB2 LEU 42 - HA SER 49 4.42 19 0.36 0.73 ++++++++*+++++++ +++ # peak 2195 # SUP 1.27 Upper QD1 LEU 42 - HH2 TRP 67 4.04 17 0.39 0.75 *+++++++++++++++ + # peak 2198 # SUP 2.52 QD1 LEU 42 - QD TYR 93 # SUP 3.62 Upper HA LEU 42 - HG LEU 43 4.33 20 0.67 0.93 ++++++++++++*+++++++ # peak 2233 # SUP 6.10 HG LEU 43 - HA THR 91 # SUP 0.75 Upper HA LEU 43 - HG LEU 43 3.72 17 0.12 0.17 *+++++++ +++ ++ ++++ # peak 2234 # SUP 5.73 Upper HB3 ASP- 41 - QD1 LEU 43 3.16 15 0.22 0.46 +++ +++++ + +* ++++ # peak 2236 # SUP 3.13 Upper QD1 LEU 43 - QB SER 49 3.14 20 0.26 0.52 +++++++++++++++*++++ # peak 2237 # SUP 3.25 Upper HA LEU 42 - QD2 LEU 43 3.66 20 0.29 0.52 ++++++++*+++++++++++ # peak 2247 # SUP 8.00 Upper QD1 LEU 43 - HN TRP 50 3.95 18 0.21 0.35 ++++++++++*++++ +++ # peak 2254 # SUP 2.31 Upper QD2 LEU 43 - QE TYR 93 3.57 7 0.08 0.27 + + *+ + + + # peak 2255 # SUP 3.86 Upper QD2 LEU 43 - QD TYR 93 3.94 20 0.25 0.44 +++++++++++++++++*++ # peak 2256 # SUP 5.96 Upper HN LEU 42 - QD2 LEU 43 3.92 16 0.18 0.33 ++ +++ *+ +++++++++ # peak 2259 # SUP 6.26 Upper QD2 LEU 43 - HN TRP 50 3.55 8 0.07 0.18 + + +++ + *+ # peak 2260 # SUP 3.30 Upper HG LEU 43 - HN ASP- 44 4.30 20 0.47 0.73 ++++++++++*+++++++++ # peak 2261 # SUP 0.02 HG LEU 43 - HN ASP- 87 # SUP 0.02 HG LEU 43 - HN ARG+ 48 # SUP 0.02 Upper HN LEU 43 - HG LEU 43 3.83 20 0.34 0.60 +++++++++++++++*++++ # peak 2262 # SUP 7.30 Upper HN ARG+ 48 - HG2 ARG+ 48 3.88 20 0.22 0.38 +++++++++++*++++++++ # peak 2284 # SUP 7.28 Upper HD3 ARG+ 48 - HH2 TRP 50 3.88 13 0.13 0.27 +++ ++ +*++ +++ + # peak 2293 # SUP 2.61 Upper HG LEU 43 - QB SER 49 3.69 20 0.39 0.49 ++++*+++++++++++++++ # peak 2325 # SUP 1.74 Upper QB SER 49 - HA TRP 50 3.79 19 0.19 0.32 +++++++++++++*+ ++++ # peak 2329 # SUP 3.41 Upper QG2 THR 51 - HA VAL 52 3.52 20 0.27 0.42 ++++++++++++*+++++++ # peak 2351 # SUP 3.68 Upper HB THR 51 - HN VAL 52 4.39 17 0.14 0.22 +++*++++ +++ ++++++ # peak 2358 # SUP 4.06 Upper HN VAL 40 - QG2 THR 51 3.67 20 0.58 0.97 ++++++++++++*+++++++ # peak 2360 # SUP 1.40 Upper QG1 VAL 52 - HN TRP 67 3.34 8 0.09 0.28 + * + +++ ++ # peak 2372 # SUP 5.90 Upper HN VAL 52 - QG1 VAL 52 3.68 8 0.08 0.24 + ++* + + ++ # peak 2373 # SUP 5.33 Upper QG2 VAL 52 - HN ARG+ 53 3.55 20 0.49 0.62 ++++++++++++++++*+++ # peak 2374 # SUP 4.74 QG2 VAL 52 - HN THR 64 # SUP 2.62 Upper QG1 VAL 52 - HE3 TRP 67 3.43 7 0.12 0.52 + + + + * ++ # peak 2378 # SUP 4.75 Upper QG1 VAL 52 - HA LEU 63 3.47 13 0.25 0.60 + +++ ++*+ +++ ++ # peak 2380 # SUP 3.00 Upper HA THR 51 - QG1 VAL 52 3.89 8 0.10 0.37 ++ + * + + ++ # peak 2381 # SUP 4.10 QG1 VAL 52 - HA MET 54 # SUP 0.33 Upper QG2 VAL 52 - HA1 GLY 66 3.68 6 0.06 0.26 ++ * + + + # peak 2384 # SUP 2.34 Upper HG LEU 42 - QG2 VAL 52 3.22 15 0.28 0.63 + + ++ + +++++ +++*+ # peak 2390 # SUP 1.55 QG2 VAL 52 - HG2 ARG+ 53 # SUP 3.37 Upper HA TRP 50 - QG2 VAL 52 3.91 20 0.40 1.09 +++*++++++++++++++++ # peak 2396 # SUP 2.21 Upper QG1 VAL 52 - HA TRP 67 3.30 6 0.07 0.29 ++ * + + + # peak 2398 # SUP 4.75 Upper HA ARG+ 53 - QD ARG+ 53 3.69 8 0.10 0.30 + * + + ++ + + # peak 2428 # SUP 5.31 QD ARG+ 53 - HA LYS+ 55 # SUP 0.76 Upper QE MET 54 - QD1 LEU 63 3.08 20 0.49 0.82 +++++++*++++++++++++ # peak 2430 # SUP 2.31 QD1 ILE 24 - QE MET 54 # SUP 0.02 Upper QE MET 54 - HG3 LYS+ 56 2.51 13 0.18 0.48 ++++++ + * +++++ # peak 2434 # SUP 4.88 QE MET 54 - QG2 THR 64 # SUP 5.01 QG1 VAL 40 - QE MET 54 # SUP 0.88 Upper QE MET 54 - QE LYS+ 55 3.62 14 0.18 0.32 ++ + +++ + +++ *+++ # peak 2439 # SUP 6.46 Upper HA PRO 33 - QE MET 54 3.88 20 0.74 0.88 +*++++++++++++++++++ # peak 2442 # SUP 4.68 Upper HB2 ARG+ 53 - HB THR 64 4.02 16 0.21 0.51 +++* +++++++++ +++ # peak 2448 # SUP 0.35 HG3 MET 54 - HB THR 64 # SUP 2.03 Upper HG3 MET 54 - QE MET 54 3.07 19 0.27 0.29 ++++++++++++++ ++++* # peak 2461 # SUP 5.62 Upper HN MET 54 - HG2 MET 54 4.42 18 0.22 0.31 +++* +++++++++ +++++ # peak 2473 # SUP 6.28 Upper HB3 LYS+ 55 - QB PHE 62 4.43 8 0.12 0.37 + + ++ + +* + # peak 2486 # SUP 1.36 HB3 LYS+ 55 - HE2 LYS+ 56 # SUP 5.45 Upper HN LYS+ 56 - HB2 LYS+ 56 3.52 15 0.16 0.25 ++++ ++ ++++*++++ # peak 2521 # SUP 8.64 Upper HG2 LYS+ 56 - HN ARG+ 57 4.17 9 0.12 0.54 + + +*+++ ++ # peak 2528 # SUP 5.03 HN LYS+ 55 - HG2 LYS+ 56 # SUP 4.38 HG2 LYS+ 56 - HN GLY 58 # SUP 1.15 Upper HD3 LYS+ 56 - QG2 VAL 61 3.52 12 0.17 0.56 + ++ + +++++++ * # peak 2537 # SUP 4.04 Upper HB2 LYS+ 56 - HD3 LYS+ 56 3.54 12 0.13 0.27 *+++ ++ ++++++ # peak 2540 # SUP 6.22 Upper HD2 LYS+ 56 - QG2 VAL 61 3.40 15 0.19 0.41 + ++ + +++++ +++++* # peak 2543 # SUP 4.55 Upper QD2 LEU 26 - HB3 GLU- 59 3.39 20 0.29 0.57 ++*+++++++++++++++++ # peak 2587 # SUP 1.99 QD1 LEU 26 - HB3 GLU- 59 # SUP 4.19 Upper HN LEU 63 - HG LEU 63 4.22 8 0.09 0.32 + +++ + ++ * # peak 2595 # SUP 6.17 QG LYS+ 60 - HN PHE 62 # SUP 2.12 Upper HG12 ILE 24 - QG1 VAL 61 3.12 6 0.12 0.59 + + + +*+ # peak 2610 # SUP 0.84 Upper QB ASN 29 - QG2 VAL 61 3.83 20 0.39 0.56 +*++++++++++++++++++ # peak 2618 # SUP 1.50 Upper HA LYS+ 55 - QG2 VAL 61 3.83 18 0.23 0.73 ++++ +++++++*+ +++++ # peak 2620 # SUP 4.18 Upper QG2 VAL 61 - QD PHE 62 3.17 20 0.64 1.08 +++++*++++++++++++++ # peak 2628 # SUP 2.78 Upper HN VAL 61 - QG2 VAL 61 3.26 17 0.31 0.46 *++++ ++++++ +++++ + # peak 2633 # SUP 4.89 Upper HN LYS+ 55 - QG2 VAL 61 3.50 19 0.42 1.01 ++++ +++++++*+++++++ # peak 2634 # SUP 9.50 Upper HN LYS+ 55 - QG1 VAL 61 3.62 18 0.29 0.86 ++++ +++++++++ +++*+ # peak 2640 # SUP 6.19 Upper QB PHE 62 - QG2 THR 64 3.58 20 0.51 0.67 +++*++++++++++++++++ # peak 2649 # SUP 3.32 Upper HA VAL 52 - QD1 LEU 63 4.30 20 0.51 0.99 ++++++++++++++*+++++ # peak 2662 # SUP 3.67 Upper QG1 VAL 52 - HG LEU 63 2.88 7 0.17 0.52 +* ++ + + + # peak 2669 # SUP 3.00 Upper HN LEU 63 - QD1 LEU 63 4.03 9 0.10 0.28 *+ + +++ + + + # peak 2675 # SUP 6.69 Upper QB PHE 62 - QD2 LEU 63 4.18 20 0.61 0.87 ++++++++++*+++++++++ # peak 2680 # SUP 4.74 QD2 LEU 22 - QB PHE 62 # SUP 1.42 HE2 LYS+ 56 - QD2 LEU 63 # SUP 0.44 Upper HN LEU 63 - QD2 LEU 63 3.36 11 0.17 0.45 ++ ++ ++++ ++ * # peak 2690 # SUP 7.37 HN PHE 62 - QD2 LEU 63 # SUP 3.76 QD2 LEU 22 - HN LEU 63 # SUP 2.55 Upper HD3 LYS+ 55 - QG2 THR 64 3.16 7 0.29 0.90 * + + ++ + + # peak 2691 # SUP 3.58 Upper QD PHE 62 - QG2 THR 64 4.33 20 0.53 0.74 ++++++++++++++*+++++ # peak 2698 # SUP 1.59 Upper HN ARG+ 53 - QG2 THR 64 3.63 20 0.45 0.61 ++++++++++++*+++++++ # peak 2700 # SUP 0.84 Upper HA THR 64 - HA VAL 65 3.95 20 0.35 0.39 ++++++++++++++*+++++ # peak 2703 # SUP 3.00 Upper HA VAL 65 - HN GLU- 68 3.44 18 0.21 0.48 + ++++++++*++++ ++++ # peak 2716 # SUP 1.22 Upper HA2 GLY 66 - HN GLU- 68 4.04 16 0.21 0.40 +++ +++++ ++* +++++ # peak 2723 # SUP 3.54 Upper HA1 GLY 66 - HN GLU- 68 3.76 18 0.21 0.51 +++++ ++++*+++++ +++ # peak 2724 # SUP 3.30 Upper QB GLU- 68 - QG2 VAL 71 4.50 8 0.09 0.36 ++ + + +++ * # peak 2733 # SUP 3.88 Upper HG3 GLU- 68 - HG3 LYS+ 72 4.29 17 0.24 0.43 + +++*++ ++++++++++ # peak 2734 # SUP 1.61 Upper HA LYS+ 20 - HG3 GLU- 68 4.51 14 0.16 0.35 + ++*+ +++++++++ # peak 2737 # SUP 1.74 Upper HA LYS+ 20 - HG2 GLU- 68 4.67 6 0.06 0.25 + ++ ++ * # peak 2743 # SUP 1.74 Upper QB GLU- 68 - HN LYS+ 72 4.56 12 0.17 0.49 + ++ ++*+ +++ ++ # peak 2747 # SUP 6.61 Upper HN GLU- 68 - HG2 GLU- 68 3.72 17 0.23 0.44 + ++*+++++++ ++++ ++ # peak 2750 # SUP 4.82 Upper QB GLU- 68 - QG2 VAL 71 3.83 6 0.08 0.24 * ++ +++ # peak 2779 # SUP 3.88 QG2 VAL 71 - QG GLU- 77 # SUP 1.81 QG2 VAL 71 - HB2 GLU- 77 # SUP 2.24 Upper QG2 VAL 71 - HN GLU- 77 4.23 18 0.28 0.58 +++++++*+++ +++++++ # peak 2792 # SUP 3.45 Upper QG2 VAL 71 - HN LEU 76 3.09 20 0.33 0.41 +++++++*++++++++++++ # peak 2799 # SUP 5.58 HN VAL 71 - QG2 VAL 71 # SUP 5.51 Upper QG1 VAL 71 - HN LYS+ 72 3.61 11 0.22 0.54 ++ +++++ ++ + * # peak 2801 # SUP 6.48 Upper QG2 VAL 71 - HN LYS+ 72 3.31 7 0.08 0.29 ++ ++ * ++ # peak 2802 # SUP 7.39 Upper HB VAL 71 - HN LYS+ 72 3.61 9 0.21 0.58 ++ +* + +++ + # peak 2809 # SUP 5.83 Upper HA LYS+ 72 - HG3 LYS+ 72 3.45 12 0.18 0.34 +* + ++++ ++ + + + # peak 2815 # SUP 4.72 Upper QB LYS+ 72 - HA ASP- 73 3.78 20 0.24 0.28 ++++++++++++++++*+++ # peak 2817 # SUP 4.35 Upper HG3 LYS+ 72 - HN ASP- 73 4.40 9 0.13 0.51 ++ + + *+ +++ # peak 2825 # SUP 4.68 Upper HA ASP- 73 - HN ASN 75 4.07 7 0.13 0.46 + + +* + + + # peak 2826 # SUP 2.00 Upper HB2 ASN 74 - HG LEU 76 4.15 9 0.16 0.53 + + ++ +*++ + # peak 2833 # SUP 2.12 Upper HN ASN 75 - HB3 ASN 75 3.67 17 0.21 0.37 +++++++ + +++*++++ + # peak 2839 # SUP 5.78 Upper HN ASN 75 - HB2 ASN 75 3.58 6 0.07 0.30 + +++ * + # peak 2841 # SUP 6.30 Upper QD2 LEU 76 - QG2 ILE 96 2.62 20 0.35 0.49 +++++++++++++++*++++ # peak 2863 # SUP 3.67 QG2 VAL 71 - QD2 LEU 76 # SUP 4.28 Upper QD2 LEU 76 - QD2 LEU 82 2.70 9 0.10 0.36 + +++ ++ ++* # peak 2864 # SUP 2.96 Upper QD2 LEU 76 - QD1 LEU 82 3.68 12 0.10 0.24 ++ ++++ +*+ +++ # peak 2866 # SUP 2.96 Upper QD2 LEU 76 - HG LEU 82 3.40 17 0.28 0.66 ++++++++*+ +++++++ # peak 2868 # SUP 1.50 Upper HB3 PHE 13 - QD2 LEU 76 3.78 16 0.28 1.14 ++ ++++++ *++++++ + # peak 2870 # SUP 0.75 Upper QD1 LEU 76 - QD1 ILE 96 3.16 15 0.20 0.35 ++ ++++ *+ ++++++ + # peak 2873 # SUP 0.75 Upper QG2 VAL 71 - QD1 LEU 76 2.79 20 0.33 0.48 +++*++++++++++++++++ # peak 2874 # SUP 7.25 Upper QD1 LEU 76 - QD2 LEU 82 2.63 14 0.18 0.42 +*++++++ + + +++ + # peak 2875 # SUP 2.00 Upper QD1 LEU 76 - QD1 LEU 82 3.39 15 0.19 0.33 +*+ +++ + ++ ++++++ # peak 2876 # SUP 2.00 Upper HG LEU 76 - HN GLU- 77 4.69 20 0.61 0.89 +++++++++++*++++++++ # peak 2892 # SUP 6.52 Upper HN LEU 76 - HG LEU 76 3.61 9 0.25 0.63 * + ++ ++++ + # peak 2893 # SUP 7.87 Upper HN LYS+ 72 - QD1 LEU 76 4.31 12 0.15 0.45 +++ +++ + + + ++* # peak 2900 # SUP 2.07 Upper HB3 GLU- 77 - HN ASP- 78 3.61 9 0.18 0.53 * ++ +++ ++ + # peak 2910 # SUP 4.20 Upper QG GLU- 77 - HN ASP- 78 3.72 14 0.20 0.53 +++ +++++ ++ ++* + # peak 2912 # SUP 4.10 Upper HA GLU- 77 - QB ASP- 78 3.73 20 0.57 0.63 +++++++++++++++++++* # peak 2914 # SUP 3.39 Upper HB2 GLU- 77 - QG LYS+ 80 4.27 14 0.26 0.56 +++ ++*+ + ++++++ # peak 2921 # SUP 3.09 Upper QD2 LEU 76 - QG LYS+ 80 3.83 8 0.10 0.40 ++ * + + + ++ # peak 2928 # SUP 1.14 QD1 LEU 76 - QG LYS+ 80 # SUP 1.48 Upper HB3 PHE 13 - QD1 LEU 82 3.59 16 0.21 0.53 +++++ *+++ ++ +++ ++ # peak 2953 # SUP 3.87 HB3 TYR 81 - QD1 LEU 82 # SUP 3.11 Upper HA TYR 81 - QD1 LEU 82 4.16 7 0.07 0.27 * ++ + + + + # peak 2956 # SUP 3.24 Upper QD1 LEU 82 - HA GLN 83 4.06 18 0.43 0.73 ++++++++++++*+++++ # peak 2957 # SUP 2.88 HA LYS+ 11 - QD1 LEU 82 # SUP 1.50 Upper HB2 LYS+ 56 - HG3 LYS+ 56 2.92 16 0.10 0.14 +++*+++ +++++++++ # peak 2961 # SUP 8.37 Upper HE3 TRP 67 - QD2 LEU 82 3.75 20 0.78 1.34 +++++++++++++++++++* # peak 2985 # SUP 1.74 Upper HN LYS+ 11 - QD2 LEU 82 4.28 20 0.54 0.75 +++++++++++++*++++++ # peak 2989 # SUP 2.24 Upper HB3 PHE 84 - QD PHE 92 4.42 7 0.10 0.37 + +*++ ++ # peak 3000 # SUP 0.96 Upper HA ILE 85 - QD1 ILE 85 3.56 9 0.11 0.38 +* + + +++ + + # peak 3025 # SUP 4.76 Upper HN ILE 85 - HG13 ILE 85 3.89 10 0.14 0.41 + +*+ +++ +++ # peak 3032 # SUP 5.22 HG13 ILE 85 - HN TYR 86 # SUP 4.22 Upper QB ARG+ 88 - HD3 ARG+ 88 3.35 7 0.06 0.24 + ++* + + + # peak 3052 # SUP 3.98 Upper HD3 ARG+ 48 - HA TRP 50 3.84 18 0.42 0.63 ++++++ +*+++++++++ + # peak 3059 # SUP 1.22 Upper HD2 ARG+ 88 - HN ASP- 89 4.16 9 0.09 0.28 *++ + + ++ ++ # peak 3065 # SUP 4.68 Upper QD1 ILE 38 - HA ARG+ 90 3.44 19 0.30 0.59 +++++++*+++ ++++++++ # peak 3072 # SUP 2.40 QG1 VAL 40 - HA ARG+ 90 # SUP 1.64 HA PHE 62 - QG2 THR 64 # SUP 4.27 Upper QG2 THR 91 - QE TYR 93 4.04 15 0.18 0.36 + ++++*+++ + ++ + ++ # peak 3098 # SUP 1.67 Upper HB ILE 85 - HB3 TYR 93 3.88 18 0.44 0.78 ++ ++++++ ++++++++*+ # peak 3114 # SUP 2.90 Upper HB ILE 85 - HB2 TYR 93 3.84 11 0.19 0.58 + ++*++ + + + ++ # peak 3117 # SUP 3.58 Upper HA TYR 93 - QG2 VAL 94 4.01 14 0.19 0.32 +++++ +*+ + +++ + + # peak 3119 # SUP 4.92 Upper HA TYR 93 - HB VAL 94 4.12 6 0.11 0.47 * + + ++ + # peak 3120 # SUP 3.94 HG LEU 43 - HA TYR 93 # SUP 3.27 Upper HB2 TYR 93 - HN VAL 94 4.45 13 0.13 0.21 ++ ++ ++* + + ++++ # peak 3130 # SUP 5.65 Upper HB3 PHE 92 - QG2 VAL 94 3.84 15 0.18 0.49 +* ++ ++++++++ + ++ # peak 3143 # SUP 3.73 Upper HB2 PHE 92 - QG2 VAL 94 4.47 8 0.08 0.46 + *+ + + + + + # peak 3144 # SUP 2.34 Upper QG2 VAL 94 - HN ILE 95 3.34 20 0.39 0.67 +++++*++++++++++++++ # peak 3153 # SUP 7.29 Upper HG2 GLN 83 - HB ILE 95 4.30 10 0.15 0.56 + +++ + *+ + + + # peak 3165 # SUP 2.96 Upper HB3 GLN 83 - HB ILE 95 4.12 12 0.21 0.51 +++*+ ++ ++ +++ # peak 3166 # SUP 1.50 Upper QG2 VAL 94 - HG12 ILE 95 4.34 20 0.68 0.95 ++++++*+++++++++++++ # peak 3180 # SUP 5.31 Upper QG1 VAL 7 - HG3 ARG+ 88 4.17 15 0.31 0.84 ++ +++++*++++ +++ # peak 3183 # SUP 3.25 Upper QG2 ILE 95 - QD1 ILE 95 2.66 11 0.32 0.60 +++ + +*+ + +++ # peak 3184 # SUP 7.05 Upper QG2 VAL 94 - QD1 ILE 95 3.56 20 0.55 0.89 *+++++++++++++++++++ # peak 3185 # SUP 8.02 Upper QD TYR 45 - QD1 ILE 95 4.13 8 0.11 0.46 +++ +*+ ++ # peak 3218 # SUP 3.86 Upper QD1 ILE 95 - HN ILE 96 4.33 19 0.34 0.59 +++++*+++++++++++++ # peak 3220 # SUP 6.63 Upper QD2 LEU 76 - HB ILE 96 3.92 19 0.43 0.60 ++++++++++++++++++ * # peak 3226 # SUP 2.25 QD1 LEU 76 - HB ILE 96 # SUP 1.98 Upper QD2 LEU 76 - QG2 ILE 96 2.73 20 0.32 0.46 +++++++++++++++*++++ # peak 3229 # SUP 3.67 Upper QD2 LEU 82 - QD1 ILE 96 3.04 9 0.11 0.65 +++ +++ * + + # peak 3232 # SUP 2.00 Upper QD1 LEU 82 - QD1 ILE 96 4.06 18 0.28 0.58 +++++++*+++ + ++++++ # peak 3233 # SUP 0.75 Upper HB ILE 96 - QD1 ILE 96 2.59 12 0.25 0.57 * +++ + ++++ ++ + # peak 3235 # SUP 4.31 Upper HA ASN 74 - QD1 ILE 96 4.36 8 0.12 0.44 + ++ + * + ++ # peak 3238 # SUP 2.25 Upper QD2 LEU 82 - QG1 ILE 96 3.76 9 0.18 0.57 + *++ ++ ++ + # peak 3242 # SUP 0.75 Upper QG2 ILE 96 - HB2 TYR 97 3.75 20 0.68 1.06 ++++++++++++++++++*+ # peak 3246 # SUP 3.99 Upper HA LYS+ 80 - QG2 ILE 96 3.84 13 0.18 0.48 + +++++ +++++*+ # peak 3248 # SUP 1.82 Upper HZ2 TRP 67 - QD1 ILE 96 4.70 19 0.46 0.75 ++ +++++++++*+++++++ # peak 3254 # SUP 0.62 Upper HA PHE 32 - HG3 PRO 33 4.43 20 0.31 0.36 ++++++*+++++++++++++ # peak 3292 # SUP 5.59 Upper HD2 PRO 33 - QG PRO 35 3.94 16 0.18 0.46 ++++ ++++ +++++++* # peak 3296 # SUP 3.84 Upper HA PHE 32 - QG PRO 35 4.42 20 0.89 1.04 +++++++++++++++++++* # peak 3299 # SUP 2.14 Upper HN TRP 50 - HD1 TRP 50 5.12 20 0.41 0.49 +++++++++*++++++++++ # peak 71 # SUP 5.07 Upper HZ2 TRP 67 - QG1 VAL 71 4.03 9 0.14 0.52 ++ ++ + +*+ + # peak 84 # SUP 3.02 QD1 LEU 63 - HZ2 TRP 67 # SUP 1.70 Upper HB3 SER 21 - HD1 TRP 67 4.89 15 0.22 0.52 +++ +++ ++ ++ ++*++ # peak 88 # SUP 1.97 Upper QG2 ILE 85 - QE TYR 93 4.16 10 0.13 0.46 + *++++ + ++ + # peak 125 # SUP 1.27 Upper HN ASP- 44 - QD TYR 93 4.94 16 0.25 0.49 ++++++++*+++ ++ ++ # peak 128 # SUP 5.56 Upper QD1 ILE 95 - QE TYR 97 4.30 20 0.35 0.50 +++++++*++++++++++++ # peak 151 # SUP 2.97 Upper QD PHE 92 - QG2 VAL 94 4.59 18 0.34 0.61 ++ +++++*+++++++ +++ # peak 167 # SUP 2.33 Upper QE TYR 45 - QD1 ILE 95 4.09 10 0.12 0.30 +++ + + * + +++ # peak 179 # SUP 3.24 Upper QE TYR 45 - HG12 ILE 95 4.42 9 0.11 0.33 ++ + *++ + + + # peak 181 # SUP 2.61 Upper QD TYR 45 - HN VAL 94 4.10 20 0.61 0.80 +++++++++*++++++++++ # peak 184 # SUP 2.92 Upper HA TYR 31 - QE TYR 31 4.09 20 0.57 0.78 ++++++++++++++++*+++ # peak 198 # SUP 4.03 HA GLU- 6 - QE TYR 31 # SUP 1.09 Upper HA PHE 28 - QE TYR 31 4.04 7 0.08 0.35 * ++++ + + # peak 199 # SUP 0.75 Upper QE TYR 97 - HN GLY 98 4.48 20 0.84 0.97 +++++++*++++++++++++ # peak 201 # SUP 2.07 Upper HG12 ILE 95 - QE TYR 97 5.14 20 0.27 0.39 +++++++++++++++++*++ # peak 203 # SUP 2.25 Upper HA PHE 28 - QD TYR 31 4.03 7 0.08 0.39 * + + ++++ # peak 209 # SUP 2.00 Upper QE PHE 9 - QD PHE 32 4.59 20 0.86 1.14 +++++++++++++++++*++ # peak 224 # SUP 0.75 Upper QB PHE 32 - QD PHE 36 3.68 20 0.92 1.18 ++++++++++++*+++++++ # peak 250 # SUP 1.85 Upper QD PHE 36 - QG PRO 37 4.30 6 0.12 0.55 * + + + ++ # peak 255 # SUP 2.67 HB3 TYR 31 - QD PHE 36 # SUP 0.24 Upper QD PHE 9 - HB2 LYS+ 11 4.61 12 0.15 0.51 *++ +++ + + +++ + # peak 260 # SUP 0.91 Upper QE PHE 9 - HB3 LEU 82 4.38 12 0.20 0.47 + + +++ *+ ++ +++ # peak 268 # SUP 1.89 Upper QD PHE 28 - QD TYR 31 4.36 10 0.14 0.73 + ++ + ++ *+++ # peak 276 # SUP 0.75 Upper HN LEU 26 - QD PHE 28 4.45 17 0.41 0.87 + ++ ++++++++++* +++ # peak 281 # SUP 3.16 Upper QG2 ILE 24 - QD PHE 28 3.75 13 0.18 0.39 ++ + +++ * ++ ++++ # peak 282 # SUP 5.80 Upper HB2 PRO 25 - QD PHE 28 5.05 7 0.08 0.24 ++ + + + *+ # peak 284 # SUP 4.56 Upper QE PHE 9 - HN PHE 92 4.79 20 0.55 0.97 +++++++++++++++++*++ # peak 289 # SUP 0.97 Upper QE PHE 32 - HN MET 54 4.88 16 0.19 0.39 ++++ +*+++++++ + ++ # peak 301 # SUP 2.00 Angle PSI VAL 7 141.00 161.00 20 14.35 23.95 +++++++++++++++*++++ Angle PHI GLN 8 224.00 260.00 20 16.15 21.11 +++++*++++++++++++++ Angle PHI LYS+ 17 250.00 290.00 17 7.46 13.71 + +++++++*+++++++ + Angle PHI SER 21 200.00 268.00 19 10.33 13.45 *++++++++++++++++++ Angle PHI ILE 24 247.00 301.00 15 6.55 11.94 + +++++ ++ +++++*+ Angle PSI ILE 24 110.00 132.00 20 14.13 18.70 +++++++++++++++*++++ Angle PHI LEU 26 286.00 310.00 6 3.04 7.16 + + ++ *+ Angle PHI GLY 27 283.00 303.00 7 3.48 7.75 + ++ + ++* Angle PHI PHE 28 272.00 306.00 14 7.49 14.23 +* + +++ + +++ ++++ Angle PSI PHE 28 309.00 339.00 19 8.21 14.04 +++++++*++++++ +++++ Angle PHI ASN 29 284.00 304.00 8 3.39 9.12 + + ++ + *++ Angle PSI ASN 29 314.00 336.00 17 10.49 19.34 ++++ +++++++++++* + Angle PHI GLU- 30 281.00 305.00 9 5.02 13.51 ++ + + + *+++ Angle PHI TYR 31 253.00 291.00 12 8.61 17.37 + ++ +* +++ ++++ Angle PSI TYR 31 333.00 9.00 16 11.00 27.86 ++ +++++ +++*+++ ++ Angle PSI PRO 33 137.00 161.00 20 66.80 71.36 +++++++++++++++*++++ Angle PHI ALA 34 211.00 263.00 20 114.00 122.00 +++++++++++++++++*++ Angle PSI ALA 34 132.00 160.00 20 124.44 125.85 +++++++++++++++*++++ Angle PSI PRO 35 131.00 155.00 20 116.41 118.92 ++++++++++*+++++++++ Angle PHI PHE 36 224.00 290.00 20 57.24 62.41 +*++++++++++++++++++ Angle PSI PHE 36 109.00 147.00 20 46.15 48.53 +++++++++++++++*++++ Angle PSI PRO 37 137.00 159.00 13 5.90 10.35 ++++ ++ +++++*+ Angle PHI THR 39 206.00 248.00 20 21.62 38.95 ++++++++++*+++++++++ Angle PSI THR 39 152.00 178.00 8 4.29 9.66 ++ +*+ ++ + Angle PSI VAL 40 140.00 162.00 19 12.39 18.51 ++++ ++*++++++++++++ Angle PHI ASP- 41 218.00 250.00 18 10.39 19.00 ++*+ ++++++++++++++ Angle PSI ASP- 44 137.00 167.00 8 4.07 7.80 + + + ++++* Angle PHI VAL 52 235.00 257.00 7 4.39 8.92 ++ + + + * + Angle PSI VAL 52 119.00 155.00 7 3.96 9.11 +* + + +++ Angle PHI MET 54 223.00 249.00 18 10.32 15.98 ++++ +++++*+++ +++++ Angle PSI ARG+ 57 99.00 131.00 11 4.83 7.44 +++ ++ + *++ ++ Angle PHI GLU- 59 249.00 269.00 13 5.75 10.75 + +*+ ++ + ++++++ Angle PSI VAL 61 122.00 148.00 6 5.28 17.30 +* + + + + Angle PHI PHE 62 219.00 251.00 18 9.82 13.92 ++++ ++*++++++ +++++ Angle PHI LEU 63 258.00 278.00 11 7.04 14.14 ++++++++ + + * Angle PSI VAL 65 123.00 143.00 13 6.04 11.47 ++ + ++ ++ +++++* Angle PHI PHE 70 287.10 307.10 6 3.21 8.25 ++ + + + * Angle PSI LYS+ 72 312.00 332.00 10 4.77 10.26 ++ + *++ ++++ Angle PHI ASP- 73 283.00 303.00 10 4.80 9.82 ++ + ++ ++ * + + Angle PSI ASP- 73 321.00 341.00 19 8.64 12.61 ++++++++++++++++*+ + Angle PHI ASN 74 255.00 275.00 6 2.70 9.36 ++ ++ + * Angle PSI ASN 74 340.00 14.00 11 4.94 8.87 * +++ ++ + + +++ Angle PHI LEU 76 50.00 70.00 6 3.31 8.57 + + * ++ + Angle PSI LEU 76 7.00 49.00 14 7.91 17.62 ++ +++ +++ +*+ +++ Angle PHI ASP- 78 273.00 307.00 10 6.02 13.27 + + ++ *+ + + ++ Angle PSI LYS+ 80 135.00 163.00 17 10.08 16.85 ++++++ +++*++++++ + Angle PSI LEU 82 123.00 155.00 6 3.15 5.86 + * ++++ Angle PSI GLN 83 125.00 145.00 20 15.68 29.28 +++++*++++++++++++++ Angle PSI PHE 84 118.00 138.00 10 4.22 8.86 +* +++++ ++ + Angle PHI ILE 85 234.00 262.00 11 5.79 13.49 ++ *+ + ++++ ++ Angle PSI ILE 85 116.00 136.00 9 9.72 32.35 + ++ ++ +*++ Angle PHI TYR 86 233.00 253.00 17 11.14 26.06 + ++++*+++++ ++++ ++ Angle PSI ARG+ 90 109.00 147.00 20 24.34 30.37 +++++++*++++++++++++ Angle PHI THR 91 224.00 256.00 20 17.47 25.35 +++++++*++++++++++++ Angle PHI PHE 92 232.00 254.00 10 5.27 20.29 + ++ ++ + ++ *+ Angle PHI VAL 94 223.00 261.00 6 2.72 9.95 ++ + + + * Angle PSI ILE 95 117.00 143.00 20 20.50 26.64 +++++++++++++++++*++ 375 violated distance constraints. 57 violated angle constraints. RMSDs for residues 5..95: Average backbone RMSD to mean : 0.56 +/- 0.15 A (0.35..0.89 A) Average heavy atom RMSD to mean : 1.26 +/- 0.20 A (1.01..1.62 A)