Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 138.07 279 106.5 1.08 61 46.8 0.64 48 1073.8136.92 2 139.62 299 109.5 1.22 68 46.4 0.73 47 1036.4136.18 3 140.77 288 106.5 1.35 65 48.6 0.76 46 1045.4135.48 4 142.85 294 110.8 1.18 68 50.7 0.79 42 1039.8136.95 5 143.44 301 114.9 1.22 53 47.8 0.55 47 1068.8136.02 6 143.63 292 115.1 1.20 74 51.6 0.61 43 1001.1133.79 7 143.63 310 114.2 1.21 63 49.3 0.72 50 1079.7135.50 8 144.39 294 111.9 1.09 62 49.8 0.72 42 1080.4136.30 9 146.13 289 113.9 1.15 59 50.2 0.66 40 1042.7133.97 10 147.19 324 119.4 1.26 79 52.3 0.73 49 1032.0134.18 11 147.27 315 118.2 1.30 77 55.0 0.70 41 1038.7136.50 12 147.27 308 115.4 1.05 71 52.1 0.74 45 1083.3136.60 13 147.36 310 117.0 1.14 76 55.2 0.68 46 1021.9135.59 14 147.50 288 112.6 1.24 66 51.2 0.68 49 1055.6135.45 15 148.03 322 121.7 1.16 67 51.2 0.74 42 986.9135.57 16 148.05 303 118.2 1.23 76 52.9 0.53 46 1049.1132.60 17 148.74 324 118.1 1.27 70 54.5 0.70 43 1081.6136.73 18 149.33 301 116.0 1.28 69 53.3 0.59 48 1155.0134.83 19 149.59 306 118.3 1.31 76 54.4 0.90 44 1069.6133.89 20 149.60 299 120.7 1.04 75 53.2 0.64 36 986.1132.82 Ave 145.62 302 114.9 1.20 69 51.3 0.69 45 1051.4135.29 +/- 3.32 12 4.2 0.08 7 2.6 0.08 3 37.6 1.30 Min 138.07 279 106.5 1.04 53 46.4 0.53 36 986.1132.60 Max 149.60 324 121.7 1.35 79 55.2 0.90 50 1155.0136.95 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 GLY 5 - QG GLU- 6 5.50 12 0.15 0.35 +++ + +++++ ++ * # peak 680 # SUP 2.52 Upper HN VAL 7 - QG2 ILE 85 4.63 19 0.62 1.05 ++++ ++++++*++++++++ # peak 699 # SUP 2.32 Upper HN VAL 7 - HD2 ARG+ 88 4.98 8 0.07 0.36 ++ ++ ++ + * # peak 703 # SUP 1.50 Upper HN VAL 7 - QE PHE 32 5.19 9 0.20 0.90 ++ ++ + * ++ + # peak 704 # SUP 0.75 Upper QG GLU- 6 - HN GLN 8 4.08 19 0.39 0.86 +++++ +++++*++++++++ # peak 715 # SUP 2.63 HN GLN 8 - HB2 PHE 84 # SUP 1.66 Upper HN PHE 9 - HN PHE 84 4.74 16 0.80 1.28 ++++++++++ ++ ++*+ # peak 736 # SUP 4.23 Upper HN PHE 9 - HE21 GLN 83 5.50 15 0.21 0.49 ++*+++++++ + ++++ # peak 738 # SUP 1.01 Upper HN PHE 9 - QE LYS+ 11 4.83 7 0.11 0.55 + + +* ++ + # peak 745 # SUP 1.25 Upper HN PHE 9 - QE MET 10 5.02 16 0.23 0.50 +++++ ++++++ +* +++ # peak 748 # SUP 2.61 HN PHE 9 - HD3 PRO 25 # SUP 0.51 HN PHE 9 - HB3 LYS+ 11 # SUP 1.11 Upper HN LYS+ 11 - QD1 LEU 22 5.41 7 0.08 0.37 ++ +++ + * # peak 781 # SUP 0.97 Upper HA LYS+ 11 - HN PHE 13 5.31 20 0.27 0.39 ++++++++++*+++++++++ # peak 788 # SUP 4.11 HN PHE 13 - HA LEU 82 # SUP 1.14 Upper HN PHE 13 - HB2 TYR 81 4.91 16 0.23 0.66 +++++* ++++ ++++ ++ # peak 794 # SUP 2.22 Upper QG PRO 12 - HN PHE 13 4.46 20 0.38 0.46 ++++*+++++++++++++++ # peak 796 # SUP 4.69 Upper HN PHE 13 - QG2 ILE 14 5.27 13 0.26 0.54 + ++++ +++++++ * # peak 800 # SUP 5.02 HN PHE 13 - QD2 LEU 82 # SUP 1.57 Upper HB2 LYS+ 11 - HN ILE 14 5.14 20 0.39 0.68 +++++*++++++++++++++ # peak 808 # SUP 0.02 HN ILE 14 - HB2 GLU- 16 # SUP 0.02 Upper HG12 ILE 14 - HN SER 15 5.16 7 0.08 0.26 ++ + *+ + + # peak 829 # SUP 6.88 Upper HG13 ILE 14 - HN SER 15 5.12 6 0.11 0.41 + * ++ ++ # peak 830 # SUP 6.88 Upper HN LYS+ 17 - HB2 GLU- 23 4.44 20 0.73 1.03 +++++++++++++++*++++ # peak 867 # SUP 1.06 Upper HN SER 18 - HA SER 19 4.70 20 0.27 0.42 ++++++++++++++++*+++ # peak 878 # SUP 3.20 Upper QE LYS+ 17 - HN SER 18 4.94 9 0.13 0.38 ++++ + + + + * # peak 881 # SUP 7.91 Upper QG GLU- 16 - HN SER 18 5.50 10 0.08 0.20 ++ ++++++ +* # peak 882 # SUP 5.82 Upper HN ILE 14 - HN SER 19 5.36 17 0.33 0.78 ++ ++++ +++++ ++*+++ # peak 890 # SUP 3.01 Upper HN SER 19 - HA LYS+ 20 5.06 19 0.14 0.23 +++++++*+++++++++++ # peak 893 # SUP 2.45 Upper HN SER 19 - HB3 LYS+ 20 4.64 20 0.41 0.63 ++++++++++++*+++++++ # peak 900 # SUP 3.52 HB ILE 14 - HN SER 19 # SUP 1.22 Upper HG3 LYS+ 17 - HN SER 19 4.94 9 0.11 0.33 +++ + + + * + + # peak 901 # SUP 3.70 HN SER 19 - HG3 LYS+ 72 # SUP 0.54 Upper HG3 LYS+ 17 - HN LYS+ 20 4.17 20 0.61 0.93 +++++++*++++++++++++ # peak 912 # SUP 1.51 HN LYS+ 20 - HG3 LYS+ 72 # SUP 0.84 Upper HB3 LYS+ 20 - HN SER 21 4.32 17 0.23 0.40 ++++++++++ + +++*++ # peak 927 # SUP 4.41 Upper HN SER 21 - HG3 LYS+ 72 4.69 14 0.23 0.82 *+ +++ ++++ +++++ # peak 928 # SUP 1.26 HN SER 21 - HB2 LEU 63 # SUP 0.81 Upper QE LYS+ 11 - HN LEU 22 5.37 17 0.35 0.96 ++ +++++++*++++++ + # peak 942 # SUP 4.43 QE LYS+ 20 - HN LEU 22 # SUP 0.71 Upper HN LEU 22 - QG2 THR 64 4.72 20 0.52 0.80 ++++++++++*+++++++++ # peak 947 # SUP 3.91 Upper HN LEU 22 - HG LEU 22 4.78 6 0.06 0.15 + + + + * + # peak 948 # SUP 7.65 Upper HB2 GLU- 23 - HN ILE 24 4.35 19 0.22 0.33 +++++++++++++++*++ + # peak 972 # SUP 6.35 Upper HD3 PRO 25 - HN LEU 26 4.41 20 0.92 1.09 ++*+++++++++++++++++ # peak 983 # SUP 4.54 HB ILE 24 - HN LEU 26 # SUP 0.87 Upper HN GLU- 30 - QE TYR 31 4.62 8 0.10 0.38 * + ++ + ++ + # peak 1030 # SUP 2.03 HN TYR 31 - QE TYR 31 # SUP 4.03 Upper HN PHE 32 - HB VAL 61 4.85 20 0.74 1.24 +++++++++++++*++++++ # peak 1048 # SUP 0.02 HB3 PRO 25 - HN PHE 32 # SUP 0.02 Upper HN ALA 34 - HA PRO 37 3.73 20 0.68 0.79 +++*++++++++++++++++ # peak 1056 # SUP 0.75 Upper HN ALA 34 - HE3 LYS+ 56 3.70 14 0.22 0.59 ++++*+ +++ +++ + + # peak 1058 # SUP 0.24 HN ALA 34 - QG PRO 35 # SUP 1.78 Upper HN PHE 36 - HB2 PRO 37 4.42 20 0.88 0.95 +++++++++++++*++++++ # peak 1067 # SUP 3.88 Upper HN ILE 38 - HN THR 39 4.09 16 0.16 0.21 ++* + ++ +++++ +++++ # peak 1080 # SUP 6.75 Upper HN VAL 40 - HG3 ARG+ 53 4.90 9 0.19 0.69 +++ ++ * + + + # peak 1101 # SUP 1.83 HG12 ILE 38 - HN VAL 40 # SUP 2.16 Upper HN LEU 42 - QG2 THR 91 4.80 19 0.42 0.63 +++++++++ +++++++++* # peak 1115 # SUP 4.42 QG1 VAL 40 - HN LEU 42 # SUP 3.27 Upper QG2 VAL 40 - HN LEU 42 4.87 7 0.11 0.53 + + *+ ++ + # peak 1116 # SUP 3.16 Upper HN LEU 42 - HE3 TRP 67 5.28 17 0.27 0.56 ++ +++ +++++ +*+++++ # peak 1117 # SUP 0.02 HN LEU 42 - HN PHE 70 # SUP 0.02 HN LEU 42 - HE ARG+ 90 # SUP 0.02 HN LEU 42 - HH2 TRP 50 # SUP 0.02 Upper HN LEU 43 - QG2 VAL 52 4.56 20 0.55 0.73 ++++++++*+++++++++++ # peak 1129 # SUP 1.31 Upper HB3 LEU 42 - HN LEU 43 4.33 17 0.16 0.25 ++++ +++++++++++*+ # peak 1130 # SUP 6.36 Upper HN ASP- 44 - HN VAL 94 4.80 18 0.54 0.83 ++++++*+ +++++ +++++ # peak 1132 # SUP 4.38 Upper HN ASP- 44 - HH2 TRP 50 5.13 11 0.12 0.36 ++ +* + +++ +++ # peak 1135 # SUP 0.99 Upper QD2 LEU 43 - HN ASP- 44 4.33 19 0.22 0.49 +++++++++*+++++++++ # peak 1145 # SUP 6.00 Upper HN ARG+ 48 - HN SER 49 4.51 18 0.15 0.16 ++++++++++++++ ++* + # peak 1150 # SUP 7.44 Upper HE1 TRP 50 - HB3 ASN 69 4.87 17 0.20 0.36 +++++* + ++++++++++ # peak 1182 # SUP 1.27 Upper HE1 TRP 50 - HA PHE 70 4.65 16 0.20 0.41 +++++ ++++++* ++++ # peak 1183 # SUP 1.27 Upper HN LYS+ 55 - HA THR 64 4.83 20 0.52 0.98 +++++++++++++*++++++ # peak 1216 # SUP 2.06 Upper HN LYS+ 55 - HG LEU 63 4.60 19 0.31 0.72 +++++++++++++++*+++ # peak 1225 # SUP 3.71 HN LYS+ 55 - HB3 LEU 63 # SUP 3.27 Upper HN LYS+ 56 - HD2 LYS+ 56 4.06 8 0.18 0.79 + +++ *+ ++ # peak 1231 # SUP 7.43 Upper HN ARG+ 57 - HA LYS+ 60 4.32 20 0.49 0.72 +++*++++++++++++++++ # peak 1242 # SUP 1.84 HN GLY 58 - HA LYS+ 60 # SUP 0.76 Upper HN ARG+ 57 - QD LYS+ 60 4.13 12 0.17 0.40 + ++ ++*++ ++++ # peak 1243 # SUP 1.87 HB3 LYS+ 55 - HN ARG+ 57 # SUP 2.65 HD3 LYS+ 55 - HN ARG+ 57 # SUP 2.40 HN GLY 58 - QD LYS+ 60 # SUP 0.69 Upper HN ARG+ 57 - HB3 LYS+ 60 4.48 18 0.45 0.78 +++ +++* +++++++++++ # peak 1244 # SUP 2.31 HN GLY 58 - HB3 LYS+ 60 # SUP 0.94 Upper QD LYS+ 60 - HN PHE 62 4.59 13 0.21 0.62 + ++ *+++ +++ + ++ # peak 1261 # SUP 2.89 HD3 LYS+ 55 - HN PHE 62 # SUP 2.39 Upper HB3 LYS+ 60 - HN PHE 62 4.95 15 0.17 0.49 +++++++++* +++++ # peak 1262 # SUP 2.32 QG LYS+ 55 - HN PHE 62 # SUP 1.62 Upper HD3 LYS+ 56 - HN VAL 61 5.21 19 0.56 0.84 ++++++++*+++++++++ + # peak 1269 # SUP 0.75 Upper HA PHE 62 - HN THR 64 5.11 13 0.12 0.26 +++++ + +++*+ ++ # peak 1311 # SUP 1.74 HA VAL 52 - HN THR 64 # SUP 2.03 Upper HN THR 64 - HB VAL 65 4.66 19 0.52 0.77 ++++*+++ +++++++++++ # peak 1315 # SUP 1.62 HG3 MET 54 - HN THR 64 # SUP 5.23 Upper HB3 LEU 63 - HN THR 64 4.50 9 0.09 0.22 + + ++ *+ + + + # peak 1320 # SUP 4.26 Upper HG2 ARG+ 53 - HN VAL 65 5.09 12 0.20 0.45 ++ ++++ +*++ ++ # peak 1323 # SUP 1.22 HG3 ARG+ 53 - HN VAL 65 # SUP 1.82 Upper HE1 TRP 67 - HG3 LYS+ 72 5.33 15 0.29 0.60 ++++++++ * +++++ + # peak 1348 # SUP 1.71 HB3 GLU- 23 - HE1 TRP 67 # SUP 0.81 HG3 LYS+ 17 - HE1 TRP 67 # SUP 0.47 Upper HN PHE 70 - HA VAL 71 4.97 18 0.17 0.26 ++* + ++++++++++++++ # peak 1427 # SUP 4.62 Upper HG2 GLU- 68 - HN LYS+ 72 5.10 7 0.09 0.37 + * + + ++ + # peak 1440 # SUP 4.50 Upper HB3 PHE 13 - HN LEU 76 4.49 10 0.37 1.00 + + ++++ +++ * # peak 1481 # SUP 0.75 HN LEU 76 - HB3 ASN 100 # SUP 0.41 Upper HN ILE 14 - HN ASP- 78 4.76 20 0.55 0.93 +++++++*++++++++++++ # peak 1497 # SUP 2.63 Upper QG2 ILE 14 - HN ASP- 78 5.19 9 0.09 0.32 + ++ *+ ++ + + # peak 1520 # SUP 4.31 Upper QD1 ILE 14 - HN LYS+ 80 5.04 9 0.09 0.24 ++++ + ++ +* # peak 1529 # SUP 0.75 HN LYS+ 80 - QG2 ILE 96 # SUP 0.99 HB2 LEU 76 - HN LYS+ 80 # SUP 0.33 Upper QG GLU- 77 - HN LYS+ 80 4.98 6 0.07 0.25 +++ * + + # peak 1532 # SUP 2.03 HB2 GLU- 77 - HN LYS+ 80 # SUP 1.27 Upper HN TYR 81 - HG LEU 82 4.32 20 0.58 1.27 ++++++++++++++++*+++ # peak 1540 # SUP 3.15 Upper HH2 TRP 67 - HN GLN 83 4.75 19 0.51 0.88 +++++*++++++++ +++++ # peak 1555 # SUP 1.44 Upper QG1 VAL 7 - HN ASP- 89 5.11 16 0.42 0.78 ++++ ++++++++ + ++* # peak 1617 # SUP 1.17 Upper HB3 ASP- 89 - HN THR 91 4.65 7 0.15 0.54 * ++ ++ + + # peak 1646 # SUP 3.62 Upper QE TYR 93 - HN VAL 94 4.83 8 0.25 1.04 + + ++ ++ + * # peak 1663 # SUP 4.14 HE22 GLN 8 - HN VAL 94 # SUP 0.35 Upper HB3 PHE 92 - HN VAL 94 4.43 16 0.24 0.53 ++ +* ++++++ ++++++ # peak 1665 # SUP 3.94 Upper QG2 ILE 85 - HN VAL 94 5.19 16 0.29 0.71 +++++++++ ++ +* + ++ # peak 1673 # SUP 1.56 QG2 THR 91 - HN VAL 94 # SUP 1.94 Upper HH2 TRP 67 - HN ILE 95 5.26 13 0.16 0.45 +++++ ++ * ++ +++ # peak 1677 # SUP 0.87 QD TYR 93 - HN ILE 95 # SUP 3.01 Upper HA GLU- 6 - QG GLU- 6 3.14 13 0.11 0.21 ++ ++ + +* ++++++ # peak 50 # SUP 3.63 Upper HA VAL 7 - QG1 VAL 7 2.94 15 0.19 0.27 ++++ ++*++++ ++ ++ # peak 61 # SUP 4.62 Upper HA LYS+ 11 - QD LYS+ 11 3.46 15 0.20 0.62 +++ +++ ++*+++ +++ # peak 106 # SUP 4.87 HA LYS+ 11 - QB PRO 12 # SUP 5.93 Upper HA LYS+ 11 - QE LYS+ 11 4.23 14 0.22 0.78 ++ +++++ ++++ +* + # peak 107 # SUP 4.05 Upper QG2 ILE 14 - HG12 ILE 14 2.83 20 0.33 0.36 +++++++*++++++++++++ # peak 163 # SUP 6.25 Upper HB ILE 14 - QD1 ILE 14 2.81 20 0.36 0.38 +++++++*++++++++++++ # peak 179 # SUP 7.21 Upper HA LYS+ 17 - QD LYS+ 17 3.42 13 0.16 0.44 ++ *+++++++++ + # peak 209 # SUP 5.57 Upper HB3 LYS+ 17 - HG2 LYS+ 17 2.86 6 0.04 0.15 +* + + + + # peak 221 # SUP 7.00 Upper HA LYS+ 17 - HG2 LYS+ 17 3.35 15 0.46 0.88 + ++ ++ + ++ ++++*++ # peak 225 # SUP 7.00 Upper HA LYS+ 17 - HG3 LYS+ 17 3.49 9 0.10 0.49 * + + +++ + + + # peak 232 # SUP 7.00 Upper HB2 LYS+ 17 - HG3 LYS+ 17 2.86 6 0.04 0.15 +* + + + + # peak 233 # SUP 7.12 Upper HB3 LYS+ 17 - HG3 LYS+ 17 2.69 13 0.20 0.33 + + ++ + ++ *++ +++ # peak 234 # SUP 7.00 Upper HG3 LYS+ 17 - QD LYS+ 17 2.40 6 0.06 0.17 + *+ ++ + # peak 237 # SUP 5.82 Upper HA SER 19 - QB SER 19 2.40 10 0.08 0.17 + ++ + * ++ ++ + # peak 249 # SUP 2.28 Upper HB2 LEU 22 - QD2 LEU 22 2.40 13 0.13 0.29 + + +++++ ++ ++ +* # peak 657 # SUP 5.72 HB2 LEU 22 - QD2 LEU 63 # SUP 3.45 Upper HA LEU 22 - QD1 LEU 22 3.41 6 0.12 0.48 + + + + + * # peak 673 # SUP 6.26 Upper HA GLU- 23 - HG2 GLU- 23 3.62 10 0.10 0.26 ++++++ ++ * + # peak 676 # SUP 5.02 Upper HA LYS+ 72 - HG2 LYS+ 72 3.53 19 0.20 0.26 +++*++++ +++++++++++ # peak 933 # SUP 4.13 Upper HA ILE 24 - QD1 ILE 24 3.29 20 0.45 0.56 ++++++++++++++++++*+ # peak 1102 # SUP 7.31 Upper QB ALA 34 - HN PHE 36 3.83 20 0.22 0.32 +++++++++++++*++++++ # peak 1476 # SUP 3.06 Upper QB ALA 34 - HD3 PRO 37 4.09 20 0.42 0.48 ++++++++++++++++++*+ # peak 1478 # SUP 3.37 Upper HB THR 4 - HN GLY 5 4.06 6 0.09 0.36 * + + ++ + # peak 1496 # SUP 3.82 Upper HA1 GLY 5 - HN GLU- 6 3.31 7 0.11 0.33 + + +++ *+ # peak 1505 # SUP 2.31 Upper QG2 VAL 52 - HA2 GLY 66 4.22 9 0.14 0.56 + + + + * ++ ++ # peak 1511 # SUP 2.50 Upper HA GLU- 6 - QG2 VAL 7 3.62 6 0.07 0.45 ++ + +*+ # peak 1512 # SUP 4.23 Upper QG2 VAL 7 - HG3 ARG+ 88 4.01 14 0.24 0.49 + + ++++ ++++ *+ ++ # peak 1515 # SUP 3.24 Upper QG1 VAL 7 - QG GLN 8 4.13 16 0.32 0.62 ++ ++++++++* + ++ ++ # peak 1518 # SUP 4.07 Upper QG2 VAL 7 - QG GLN 8 4.11 18 0.48 0.94 +++++ +++++++++++*+ # peak 1519 # SUP 4.07 Upper QB LYS+ 80 - QD TYR 97 4.06 12 0.21 0.58 +++ +*+++ ++ + + # peak 1532 # SUP 1.70 Upper QG2 VAL 7 - QE TYR 31 3.97 7 0.10 0.40 + *++ + + + # peak 1538 # SUP 2.31 Upper HN VAL 7 - QG2 VAL 7 3.21 9 0.11 0.36 ++ + +++ +* + # peak 1541 # SUP 6.48 Upper QG2 VAL 7 - HN GLN 8 3.82 10 0.18 0.62 + *+ + +++ ++ + # peak 1542 # SUP 6.11 Upper QG1 VAL 7 - QE TYR 31 3.62 6 0.08 0.55 ++ + *+ + # peak 1544 # SUP 2.31 Upper QG1 VAL 7 - HN GLN 8 3.37 15 0.28 0.62 ++ + +++++++ ++ ++* # peak 1548 # SUP 6.11 Upper HB2 GLN 8 - HA ILE 85 4.05 9 0.16 0.43 + + + *++ ++ + # peak 1552 # SUP 1.41 Upper HN GLN 8 - HB3 GLN 8 3.64 17 0.20 0.30 ++++++++++ +++++ +* # peak 1556 # SUP 6.27 Upper QG GLN 8 - HN PHE 9 3.68 19 0.35 0.66 +++++++++++++++++ +* # peak 1558 # SUP 2.72 QG GLN 8 - HN VAL 94 # SUP 1.32 Upper HG3 MET 10 - HA GLN 83 3.72 14 0.12 0.31 ++ +*+ +++ ++++ ++ # peak 1568 # SUP 1.50 Upper HG3 MET 10 - QE TYR 97 3.82 16 0.26 0.64 ++ +++++++++++ *++ # peak 1569 # SUP 0.75 Upper HN MET 10 - HG3 MET 10 3.81 20 0.51 0.75 ++++*+++++++++++++++ # peak 1570 # SUP 5.45 Upper QB MET 10 - QE MET 10 3.10 8 0.07 0.21 ++ + * + +++ # peak 1584 # SUP 4.51 Upper HB2 LYS+ 11 - QD1 LEU 82 4.02 15 0.26 0.64 ++ +++++ + ++++ * ++ # peak 1595 # SUP 1.81 HB2 LYS+ 11 - HB3 LEU 82 # SUP 0.64 Upper QE LYS+ 11 - HN GLU- 23 4.00 9 0.12 0.44 + +*++ + ++ + # peak 1605 # SUP 3.00 Upper QG PRO 12 - HN PHE 13 4.20 13 0.15 0.36 ++++++ ++ *+++ + # peak 1611 # SUP 4.69 QG PRO 12 - HN LEU 82 # SUP 1.08 HG2 PRO 33 - HN LYS+ 56 # SUP 0.46 Upper HA PHE 13 - QD1 ILE 14 4.26 8 0.07 0.20 + *++ ++ + + # peak 1619 # SUP 5.60 Upper QG2 ILE 14 - QE LYS+ 17 3.99 6 0.11 0.53 + + + + * + # peak 1636 # SUP 3.82 Upper QG2 ILE 14 - HA LYS+ 17 3.75 20 0.39 0.70 ++++++++++++*+++++++ # peak 1638 # SUP 3.95 Upper HN ILE 14 - QG2 ILE 14 3.52 7 0.09 0.18 + + ++ + * + # peak 1641 # SUP 7.69 Upper HN ILE 14 - HG13 ILE 14 4.05 20 0.42 0.63 ++++++*+++++++++++++ # peak 1649 # SUP 7.14 Upper QD1 ILE 14 - HN GLY 79 4.18 11 0.17 0.46 + ++ + +++ ++ + * # peak 1656 # SUP 1.63 Upper HA GLU- 68 - HB VAL 71 3.40 15 0.36 0.69 +++ ++++ +++*++++ # peak 1658 # SUP 3.24 HA GLU- 68 - QB PHE 70 # SUP 3.19 Upper HB3 GLU- 16 - HN LYS+ 17 3.94 18 0.22 0.53 ++* +++ ++++++++++++ # peak 1671 # SUP 7.66 Upper QD1 LEU 26 - QG GLU- 59 3.10 15 0.14 0.30 +++ ++*+++++ + +++ # peak 1676 # SUP 3.89 QD2 LEU 26 - QG GLU- 59 # SUP 3.25 Upper QB SER 15 - HN LYS+ 17 3.79 20 0.82 1.00 +++++++*++++++++++++ # peak 1684 # SUP 6.56 Upper HA SER 15 - HN LYS+ 17 3.60 20 0.22 0.31 +++*++++++++++++++++ # peak 1689 # SUP 5.21 Upper HG2 LYS+ 17 - HN SER 18 4.30 6 0.06 0.28 + * + + + + # peak 1699 # SUP 8.24 Upper HN LYS+ 17 - HB2 SER 18 3.81 19 0.40 0.73 + +++++++++++++++*++ # peak 1709 # SUP 4.86 Upper QD LYS+ 11 - QD1 LEU 22 3.31 7 0.10 0.55 * ++ + + ++ # peak 1743 # SUP 3.99 Upper QD LYS+ 11 - QD2 LEU 22 2.94 6 0.08 0.65 + + + * + + # peak 1749 # SUP 2.82 QD LYS+ 17 - QD2 LEU 22 # SUP 0.81 Upper HG2 ARG+ 53 - QD2 LEU 63 3.13 20 0.45 0.76 ++++++*+++++++++++++ # peak 1750 # SUP 4.62 HG3 ARG+ 53 - QD2 LEU 63 # SUP 2.97 QD2 LEU 22 - HG LEU 82 # SUP 0.75 HB3 LYS+ 17 - QD2 LEU 22 # SUP 0.36 HD2 LYS+ 55 - QD2 LEU 63 # SUP 1.31 Upper QD2 LEU 22 - HA ILE 24 4.19 10 0.09 0.22 +* + + +++ +++ # peak 1754 # SUP 2.25 QD ARG+ 53 - QD2 LEU 63 # SUP 3.01 HA ILE 24 - QD2 LEU 63 # SUP 0.48 QD2 LEU 22 - HB2 TRP 67 # SUP 0.67 Upper HA GLU- 23 - HN LEU 63 4.22 9 0.18 0.78 ++++ +* + ++ # peak 1783 # SUP 3.90 Upper HN ILE 14 - HB2 GLU- 23 4.32 8 0.10 0.54 ++++ + * + + # peak 1785 # SUP 1.46 Upper HG3 GLU- 23 - HN ILE 24 4.59 20 0.24 0.39 +++++++++++++++*++++ # peak 1791 # SUP 5.27 Upper HN ILE 14 - HG3 GLU- 23 4.56 18 0.33 0.74 +++++ ++++++*++++++ # peak 1792 # SUP 0.75 Upper HG12 ILE 24 - HD3 PRO 25 3.43 20 0.47 0.74 ++++++++++++++++*+++ # peak 1816 # SUP 4.52 Upper QD1 ILE 24 - HD2 PRO 25 3.84 18 0.24 0.47 ++++ +++ +*+++++++++ # peak 1819 # SUP 5.99 Upper HN ILE 24 - QD1 ILE 24 3.83 11 0.12 0.30 +*+ + +++ + ++ + # peak 1834 # SUP 7.62 Upper QD PHE 9 - HD2 PRO 25 4.39 15 0.26 0.58 ++++ ++ *++++ ++++ # peak 1840 # SUP 0.75 Upper HB2 SER 18 - HA SER 19 3.45 20 0.80 1.08 ++++++++++++*+++++++ # peak 1841 # SUP 2.53 Upper QD1 ILE 24 - HD3 PRO 25 4.61 16 0.18 0.38 + ++ +++ +* ++++++++ # peak 1857 # SUP 5.96 Upper HG LEU 26 - HE3 LYS+ 60 4.30 6 0.09 0.42 + + * + + + # peak 1868 # SUP 0.75 Upper QD1 LEU 26 - HB2 GLU- 59 3.38 8 0.09 0.34 + ++ +++ + * # peak 1871 # SUP 4.05 Upper QD1 LEU 26 - HE3 LYS+ 60 3.37 10 0.12 0.45 + + ++ + ++* ++ # peak 1873 # SUP 2.47 Upper QD1 LEU 26 - HN LYS+ 60 3.87 10 0.17 0.56 + ++ ++ + * + ++ # peak 1884 # SUP 2.79 Upper HN LEU 26 - QD1 LEU 26 3.52 11 0.18 0.65 + ++ ++ + *++ ++ # peak 1885 # SUP 5.41 QD1 LEU 26 - HN PHE 28 # SUP 5.49 Upper QD1 LEU 26 - HN GLY 27 4.12 12 0.16 0.45 ++* +++ ++ +++ + # peak 1886 # SUP 6.11 Upper HB2 TYR 81 - QD TYR 97 3.91 9 0.08 0.20 + + + + * + ++ + # peak 1902 # SUP 1.34 HN PHE 70 - HB2 ASP- 73 # SUP 0.24 Upper QB ASN 29 - QD PHE 32 3.57 18 0.26 0.63 ++ ++++++*+++++++++ # peak 1910 # SUP 0.75 Upper HA LEU 26 - HB3 LYS+ 60 3.76 16 0.33 0.69 +++ +++++++*+ + +++ # peak 1914 # SUP 0.02 QB ALA 2 - HA GLU- 30 # SUP 0.02 Upper QB GLU- 30 - HA TYR 31 3.72 20 0.55 0.57 ++++++++++*+++++++++ # peak 1916 # SUP 3.22 Upper HA GLU- 30 - HN TYR 31 3.22 7 0.08 0.17 +++ ++ + * # peak 1921 # SUP 3.02 Upper QG2 VAL 7 - HB2 TYR 31 4.17 7 0.11 0.64 ++ +*+++ # peak 1922 # SUP 2.44 Upper QB ALA 34 - HB3 PRO 37 4.10 20 0.81 0.85 ++++++++++++++++++*+ # peak 1934 # SUP 2.25 Upper QB ALA 34 - QG PRO 37 3.86 20 0.57 0.65 ++++++++++++++++++*+ # peak 1938 # SUP 2.25 Upper HN PHE 36 - HB3 PRO 37 3.63 20 0.76 0.86 +++++++++++++*++++++ # peak 1955 # SUP 3.88 Upper HG2 PRO 33 - HD3 PRO 35 3.51 20 0.54 0.75 +++++++++++++++*++++ # peak 1958 # SUP 2.36 Upper HA ALA 34 - HD3 PRO 35 3.44 20 0.35 0.35 +++*++++++++++++++++ # peak 1962 # SUP 2.34 Upper QB PHE 32 - HD2 PRO 35 3.84 20 0.35 0.53 +++++++++++++++*++++ # peak 1964 # SUP 2.42 Upper HA PHE 32 - HD3 PRO 33 3.66 20 0.40 0.40 +++++*++++++++++++++ # peak 1985 # SUP 4.95 Upper HN TYR 31 - HA PHE 32 3.92 20 0.49 0.62 ++++++++*+++++++++++ # peak 1991 # SUP 3.63 Upper HA ALA 34 - HD2 PRO 35 3.50 20 0.52 0.53 +++++++++++++++*++++ # peak 1999 # SUP 3.27 Upper HA PRO 33 - HN ILE 38 3.42 20 0.37 0.46 ++++*+++++++++++++++ # peak 2001 # SUP 0.75 Upper HB2 PRO 33 - HN ILE 38 3.89 20 0.97 1.13 ++++++++++++*+++++++ # peak 2002 # SUP 0.75 Upper HB2 PRO 33 - HA LYS+ 55 4.16 12 0.21 0.67 + +++ ++++ +*+ + # peak 2005 # SUP 3.84 HB2 PRO 33 - HA ALA 34 # SUP 3.08 Upper HB3 PRO 33 - QE MET 54 3.52 18 0.32 0.52 ++++++++++ ++* +++++ # peak 2010 # SUP 5.31 HB3 PRO 33 - HD3 LYS+ 56 # SUP 1.63 Upper HB3 PRO 33 - HG3 LYS+ 56 3.65 15 0.22 0.43 +++++ ++ +*++ + +++ # peak 2011 # SUP 4.48 Upper QE PHE 32 - HD2 PRO 33 4.42 20 0.88 1.02 +++++++++++++++*++++ # peak 2030 # SUP 4.32 Upper HA ILE 38 - QD1 ILE 38 3.26 20 0.68 0.76 ++++++++*+++++++++++ # peak 2056 # SUP 5.60 Upper HA ILE 38 - HG13 ILE 38 3.50 20 0.47 0.54 ++++++++++++*+++++++ # peak 2057 # SUP 6.00 Upper QG2 ILE 38 - HG12 ILE 38 2.88 6 0.07 0.15 + + * ++ + # peak 2061 # SUP 5.44 Upper HN ILE 38 - QD1 ILE 38 3.59 20 0.31 0.51 ++++++++++*+++++++++ # peak 2081 # SUP 5.73 Upper HN ILE 38 - HB ILE 38 3.25 20 0.73 0.80 +++++++++++++++*++++ # peak 2086 # SUP 6.00 Upper HN ILE 38 - QG2 ILE 38 3.23 20 0.46 0.49 ++++++++++++++++++*+ # peak 2088 # SUP 5.44 Upper HN ILE 38 - HG13 ILE 38 3.55 20 0.49 0.58 ++++++++++++*+++++++ # peak 2093 # SUP 6.00 Upper QG1 VAL 40 - HB3 ARG+ 90 2.83 19 0.49 0.93 +++++*++++++++ +++++ # peak 2102 # SUP 3.59 QG1 VAL 40 - HG2 ARG+ 53 # SUP 1.67 Upper QG1 VAL 40 - HG3 MET 54 3.11 20 0.48 0.79 ++++++*+++++++++++++ # peak 2103 # SUP 1.24 HB ILE 38 - QG1 VAL 40 # SUP 1.12 Upper QG2 VAL 40 - HB3 ARG+ 90 3.33 20 0.34 0.72 +++*++++++++++++++++ # peak 2105 # SUP 2.00 QG2 VAL 40 - HG2 ARG+ 53 # SUP 1.18 QG2 VAL 40 - HG LEU 42 # SUP 1.08 Upper QG2 VAL 40 - HB VAL 52 3.16 12 0.17 0.58 + + +++ +++ + + *+ # peak 2106 # SUP 2.78 QG2 VAL 40 - HG3 MET 54 # SUP 1.19 QG2 VAL 40 - HB2 ARG+ 53 # SUP 2.01 Upper QG1 VAL 40 - HA ARG+ 90 3.04 6 0.10 0.54 + *+ + + + # peak 2114 # SUP 2.53 HA THR 39 - QG1 VAL 40 # SUP 4.11 Upper HB2 ASP- 41 - QD1 LEU 43 4.25 9 0.08 0.19 + + + +++ *++ # peak 2123 # SUP 1.42 Upper QG1 VAL 40 - HN ASP- 41 3.46 9 0.15 0.65 ++ +++ * + ++ # peak 2134 # SUP 5.57 Upper HB2 ASP- 41 - HN LEU 42 4.20 16 0.15 0.24 + ++ +++*+++++++ ++ # peak 2144 # SUP 6.34 Upper HA LEU 42 - QD1 LEU 42 3.63 8 0.05 0.14 + ++ +++ + * # peak 2150 # SUP 6.26 Upper HB2 LEU 42 - QG2 VAL 94 4.07 19 0.28 0.44 +++*+++++++++++++++ # peak 2155 # SUP 3.40 Upper QD1 LEU 42 - QG2 VAL 94 3.02 13 0.26 0.56 +++++ ++ ++* +++ # peak 2164 # SUP 2.95 Upper QD1 LEU 42 - HB VAL 52 3.84 7 0.09 0.46 + + +*+ + + # peak 2171 # SUP 1.50 Upper QD2 LEU 42 - QG2 VAL 52 3.04 19 0.53 0.76 +++*++++++ +++++++++ # peak 2176 # SUP 2.23 Upper HG LEU 42 - HN VAL 94 5.50 17 0.25 0.45 ++++++++++ ++*++++ # peak 2189 # SUP 2.83 Upper HN ARG+ 53 - HG2 ARG+ 53 3.70 17 0.29 0.61 ++++++ +++++*+ ++ ++ # peak 2191 # SUP 5.66 HG2 ARG+ 53 - HN THR 64 # SUP 2.76 Upper HN LEU 42 - HG LEU 42 3.99 13 0.33 0.59 ++ + ++ ++++ +++ * # peak 2192 # SUP 6.76 HG LEU 42 - HN TYR 93 # SUP 2.58 Upper HB2 LEU 42 - HA SER 49 4.42 20 0.32 0.62 +++++++++*++++++++++ # peak 2195 # SUP 1.27 Upper QD1 LEU 42 - HH2 TRP 67 4.04 14 0.26 0.69 ++ +++++ ++++ *+ + # peak 2198 # SUP 2.74 QD1 LEU 42 - QD TYR 93 # SUP 3.47 Upper HN LEU 42 - QD2 LEU 42 3.46 18 0.27 0.41 *+++++++++ ++++++++ # peak 2206 # SUP 7.23 QD2 LEU 42 - HN TYR 93 # SUP 4.50 Upper QD2 LEU 42 - HN PHE 92 3.99 6 0.07 0.35 ++ * ++ + # peak 2207 # SUP 6.03 QD2 LEU 42 - HN TRP 67 # SUP 1.05 Upper HN LEU 42 - QD1 LEU 42 3.92 8 0.11 0.42 + ++ +++ * + # peak 2208 # SUP 6.69 QD1 LEU 42 - HN TYR 93 # SUP 2.82 Upper HB3 ASP- 41 - QD1 LEU 43 3.16 20 0.30 0.48 +++++++++*++++++++++ # peak 2236 # SUP 2.53 Upper QD1 LEU 43 - QD TYR 93 3.70 18 0.27 0.45 ++++*++++ ++++ +++++ # peak 2250 # SUP 5.82 Upper HN LEU 43 - QD1 LEU 43 3.53 20 0.47 0.87 +++++++++*++++++++++ # peak 2252 # SUP 7.36 Upper QD1 LEU 43 - HN TRP 50 3.95 17 0.25 1.09 +++++ ++++++++*++ + # peak 2254 # SUP 2.31 Upper QD2 LEU 43 - QE TYR 93 3.57 11 0.15 0.41 +++++ + +* + ++ # peak 2255 # SUP 4.02 Upper QD2 LEU 43 - HN TRP 50 3.55 8 0.08 0.19 + + + + ++* + # peak 2260 # SUP 3.30 Upper HG LEU 43 - HN ASP- 44 4.30 20 0.43 0.61 ++++++++++++++++++*+ # peak 2261 # SUP 5.98 Upper HN LEU 43 - HG LEU 43 3.83 11 0.10 0.24 +++ ++ + *+++ + # peak 2262 # SUP 8.12 Upper HN LEU 42 - HG LEU 43 4.55 18 0.41 0.83 +++++++++ ++++ ++++* # peak 2263 # SUP 5.51 HG LEU 43 - HN TYR 93 # SUP 2.30 Upper HB3 LEU 43 - HN PHE 92 4.32 7 0.09 0.28 + * +++ + + # peak 2268 # SUP 2.35 Upper HN ARG+ 48 - HG2 ARG+ 48 3.88 18 0.21 0.30 +++++++ ++++++ ++++* # peak 2284 # SUP 7.63 Upper HG LEU 43 - QB SER 49 3.69 18 0.34 0.54 +++++++++ ++++ ++*++ # peak 2325 # SUP 2.25 Upper QB SER 49 - HA TRP 50 3.79 20 0.24 0.39 ++++++++++++++++++*+ # peak 2329 # SUP 3.41 Upper QG2 THR 51 - HA VAL 52 3.52 20 0.26 0.37 +++++++++*++++++++++ # peak 2351 # SUP 3.68 Upper HA ASP- 41 - QG2 THR 51 3.80 6 0.05 0.26 +++ ++* # peak 2352 # SUP 1.27 Upper HB THR 51 - HN VAL 52 4.39 20 0.17 0.20 +*++++++++++++++++++ # peak 2358 # SUP 4.06 Upper HN VAL 40 - QG2 THR 51 3.67 20 0.37 0.55 ++++++++++++*+++++++ # peak 2360 # SUP 2.32 Upper HN VAL 40 - HA VAL 52 4.35 20 0.83 1.13 +*++++++++++++++++++ # peak 2367 # SUP 3.79 Upper QG2 VAL 52 - HN ARG+ 53 3.55 20 0.54 0.69 ++++++++++++++*+++++ # peak 2374 # SUP 4.74 Upper QG1 VAL 52 - HA LEU 63 3.47 13 0.20 0.60 + + * ++++++++ ++ # peak 2380 # SUP 3.00 Upper HA TRP 50 - QG2 VAL 52 3.91 20 0.62 0.88 ++*+++++++++++++++++ # peak 2396 # SUP 2.10 QG2 VAL 52 - HA THR 64 # SUP 0.24 Upper QG1 VAL 52 - HA TRP 67 3.30 6 0.09 0.37 + * + + + + # peak 2398 # SUP 4.75 Upper QG1 VAL 52 - HG2 ARG+ 53 3.44 13 0.34 0.99 ++ + ++ +++ ++++* # peak 2403 # SUP 3.54 HG LEU 42 - QG1 VAL 52 # SUP 2.00 Upper HB2 ARG+ 53 - HN VAL 65 3.89 6 0.08 0.34 + * + ++ + # peak 2421 # SUP 2.22 HG3 MET 54 - HN LEU 63 # SUP 3.13 Upper QD1 ILE 24 - QE MET 54 3.08 19 0.66 0.94 +++++++* +++++++++++ # peak 2430 # SUP 0.02 QG1 VAL 7 - QE MET 54 # SUP 0.02 QE MET 54 - QD1 LEU 63 # SUP 0.02 Upper QE MET 54 - QG1 VAL 61 2.64 10 0.13 0.42 + *+ ++ + + ++ + # peak 2432 # SUP 4.97 Upper QE MET 54 - HG3 LYS+ 56 2.51 19 0.28 0.80 ++++++++ ++++++*++++ # peak 2434 # SUP 4.44 QE MET 54 - QG2 THR 64 # SUP 3.31 QG1 VAL 40 - QE MET 54 # SUP 1.30 Upper QE MET 54 - HE2 LYS+ 56 3.17 13 0.21 0.57 +++ + ++ +++ * +++ # peak 2438 # SUP 2.58 Upper QE MET 54 - QE LYS+ 55 3.62 8 0.13 0.50 + + +* + +++ # peak 2439 # SUP 6.36 Upper HA PHE 32 - QE MET 54 3.89 9 0.15 0.57 +*+ +++ + + + # peak 2444 # SUP 4.04 Upper HB2 ARG+ 53 - HB THR 64 4.02 18 0.25 0.77 ++++ +++ ++++++*++++ # peak 2448 # SUP 0.71 HG3 MET 54 - HB THR 64 # SUP 1.54 Upper HG3 MET 54 - HN LYS+ 55 3.94 11 0.15 0.44 +++++ ++ + * + + # peak 2474 # SUP 6.05 HB2 ARG+ 53 - HN LYS+ 55 # SUP 2.93 Upper HB3 LYS+ 55 - QB PHE 62 4.43 11 0.27 0.64 ++ + + + +* ++ ++ # peak 2486 # SUP 2.01 HB3 LYS+ 55 - HE2 LYS+ 56 # SUP 4.59 Upper HB2 LYS+ 55 - QB PHE 62 4.27 8 0.14 0.74 + + +*+ ++ + # peak 2490 # SUP 2.01 Upper HA LYS+ 55 - HD2 LYS+ 55 3.79 16 0.20 0.38 +++++ +*+++ +++ +++ # peak 2500 # SUP 5.30 Upper HA LYS+ 56 - HG3 LYS+ 56 3.51 9 0.18 0.65 + +++ ++ ++ * # peak 2518 # SUP 6.93 Upper HG2 LYS+ 56 - HN ARG+ 57 4.17 7 0.13 0.75 + + * + ++ + # peak 2528 # SUP 5.11 HN LYS+ 55 - HG2 LYS+ 56 # SUP 4.02 HG2 LYS+ 56 - HN GLY 58 # SUP 1.23 Upper HD3 LYS+ 56 - QG2 VAL 61 3.52 7 0.11 0.43 + + * ++ + + # peak 2537 # SUP 5.96 Upper HG3 LYS+ 56 - HD3 LYS+ 56 2.92 11 0.08 0.14 +++++ + * + + ++ # peak 2538 # SUP 5.35 Upper HD2 LYS+ 56 - QG2 VAL 61 3.40 13 0.28 0.74 + + + ++++++ + *++ # peak 2543 # SUP 4.56 Upper HB2 LYS+ 56 - HD2 LYS+ 56 3.46 9 0.09 0.25 + ++*+ ++ + + # peak 2546 # SUP 6.94 Upper HB2 LYS+ 56 - HE2 LYS+ 56 3.76 10 0.21 0.69 + + ++ +++ *++ # peak 2553 # SUP 6.22 Upper HD2 PRO 33 - HE3 LYS+ 56 4.17 7 0.11 0.33 ++ + +*++ # peak 2562 # SUP 2.71 Upper QD2 LEU 26 - HB3 GLU- 59 3.39 16 0.30 0.80 +++ ++*++++ ++++++ # peak 2587 # SUP 1.96 QD1 LEU 26 - HB3 GLU- 59 # SUP 4.17 Upper QD1 ILE 24 - QG2 VAL 61 3.44 20 0.32 0.81 ++++++++*+++++++++++ # peak 2606 # SUP 1.50 Upper HG12 ILE 24 - QG1 VAL 61 3.12 20 0.50 0.69 +++*++++++++++++++++ # peak 2610 # SUP 0.85 Upper HA LYS+ 56 - QG1 VAL 61 3.93 6 0.07 0.33 + + * +++ # peak 2626 # SUP 2.96 Upper HD22 ASN 29 - QG2 VAL 61 3.97 13 0.32 0.73 +++*+ ++ + + + +++ # peak 2627 # SUP 1.50 Upper HN VAL 61 - QG2 VAL 61 3.26 11 0.15 0.37 + ++ +++ +*+ ++ # peak 2633 # SUP 4.58 Upper HN LYS+ 55 - QG2 VAL 61 3.50 19 0.49 1.15 +++ ++++*+++++++++++ # peak 2634 # SUP 8.87 Upper QE PHE 32 - QG1 VAL 61 3.17 7 0.09 0.51 + + + + + * + # peak 2637 # SUP 0.84 Upper HN LYS+ 55 - QG1 VAL 61 3.62 9 0.14 0.53 + + + + *+ + ++ # peak 2640 # SUP 6.25 Upper QD LYS+ 60 - QB PHE 62 4.15 16 0.24 0.53 ++ + +++++++* +++++ # peak 2648 # SUP 0.99 HD3 LYS+ 55 - QB PHE 62 # SUP 2.76 HB2 GLU- 23 - QB PHE 62 # SUP 0.08 Upper HG3 MET 54 - QD1 LEU 63 4.53 12 0.19 0.70 + +++ +++ +*+ ++ # peak 2660 # SUP 2.05 HB2 ARG+ 53 - QD1 LEU 63 # SUP 2.17 Upper HA VAL 52 - QD1 LEU 63 4.30 19 0.55 0.94 ++++ ++++++*++++++++ # peak 2662 # SUP 3.36 Upper QG1 VAL 52 - HG LEU 63 2.88 12 0.36 0.84 ++++* + + +++ ++ # peak 2669 # SUP 3.00 Upper HN LEU 63 - QD1 LEU 63 4.03 9 0.12 0.44 + + * + +++ ++ # peak 2675 # SUP 6.64 Upper QB PHE 62 - QD2 LEU 63 4.17 20 0.59 0.84 ++++++++++++++++*+++ # peak 2680 # SUP 4.89 QD2 LEU 22 - QB PHE 62 # SUP 0.47 Upper HN LEU 63 - QD2 LEU 63 3.36 9 0.15 0.44 + + + ++ +*++ # peak 2690 # SUP 7.35 HN PHE 62 - QD2 LEU 63 # SUP 3.77 Upper HD3 LYS+ 55 - QG2 THR 64 3.16 14 0.32 0.89 +++++ + *+++ ++++ # peak 2691 # SUP 3.44 Upper QB PHE 62 - QG2 THR 64 3.24 8 0.16 1.10 + + ++ + * + + # peak 2692 # SUP 2.91 Upper HB3 SER 21 - QG2 THR 64 3.68 17 0.27 0.56 +++++ +++++++++++* # peak 2693 # SUP 2.00 Upper QD PHE 62 - QG2 THR 64 4.33 18 0.40 0.65 ++++ ++++++++ +++*++ # peak 2698 # SUP 1.33 Upper HN MET 54 - QG2 THR 64 4.63 10 0.09 0.32 +++ + + + * +++ # peak 2699 # SUP 3.50 HN LEU 22 - QG2 THR 64 # SUP 3.91 Upper HA THR 64 - HA VAL 65 3.95 20 0.43 0.52 +++++*++++++++++++++ # peak 2703 # SUP 3.00 Upper HA VAL 65 - HN GLU- 68 3.44 11 0.12 0.30 ++ ++++++ * + + # peak 2716 # SUP 1.22 Upper HA2 GLY 66 - HN GLU- 68 4.04 6 0.08 0.36 ++ + * + + # peak 2723 # SUP 3.55 Upper HA1 GLY 66 - HN GLU- 68 3.76 20 0.30 0.64 +++++++++++++++*++++ # peak 2724 # SUP 3.75 Upper QB GLU- 68 - QG2 VAL 71 4.50 11 0.14 0.52 ++ + +* +++ + ++ # peak 2733 # SUP 3.86 Upper HG3 GLU- 68 - HG3 LYS+ 72 4.29 15 0.17 0.35 +++++ + ++++ + ++*+ # peak 2734 # SUP 1.66 Upper HA LYS+ 20 - HG3 GLU- 68 4.51 17 0.21 0.42 ++*++++ + +++++++++ # peak 2737 # SUP 1.74 Upper HN GLU- 68 - HG2 GLU- 68 3.72 17 0.33 0.66 +++++++ *+++++ ++++ # peak 2750 # SUP 4.82 Upper HD1 TRP 50 - HB2 ASN 69 3.77 9 0.10 0.40 + ++++ ++*+ # peak 2754 # SUP 2.58 Upper HG3 GLU- 68 - HB3 ASN 69 4.44 16 0.28 0.46 ++++++*+++ ++ ++++ # peak 2757 # SUP 3.27 Upper HD1 TRP 50 - HB3 ASN 69 3.51 7 0.08 0.34 + + + + ++ * # peak 2759 # SUP 4.26 Upper HD1 TRP 50 - HA PHE 70 4.39 17 0.29 0.49 +++++ ++++++ +++*++ # peak 2764 # SUP 3.15 Upper QB GLU- 68 - QG2 VAL 71 3.83 7 0.09 0.42 ++ * ++ + + # peak 2779 # SUP 3.86 QG2 VAL 71 - QG GLU- 77 # SUP 1.78 QG2 VAL 71 - HB2 GLU- 77 # SUP 2.17 Upper HA GLU- 68 - QG2 VAL 71 3.66 7 0.07 0.22 + * ++ + ++ # peak 2788 # SUP 6.35 Upper QG2 VAL 71 - HN GLU- 77 4.23 20 0.48 0.76 ++++*+++++++++++++++ # peak 2792 # SUP 3.29 Upper QG2 VAL 71 - HN LEU 76 3.09 20 0.30 0.38 +*++++++++++++++++++ # peak 2799 # SUP 5.46 HN VAL 71 - QG2 VAL 71 # SUP 5.52 Upper HB VAL 71 - HN LYS+ 72 3.60 15 0.19 0.35 +++ ++*+ ++++++++ # peak 2809 # SUP 5.83 Upper HG3 LYS+ 72 - QE LYS+ 72 3.03 9 0.08 0.26 + * + +++++ + # peak 2814 # SUP 2.88 Upper QB LYS+ 72 - HA ASP- 73 3.78 20 0.24 0.26 +++++++++++*++++++++ # peak 2817 # SUP 4.40 Upper HN ASN 75 - HB3 ASN 75 3.67 16 0.24 0.37 +++*+ ++++ ++++++ + # peak 2839 # SUP 5.73 Upper HN ASN 75 - HB2 ASN 75 3.58 9 0.09 0.24 ++ + ++++ + * # peak 2841 # SUP 6.33 Upper HA ASN 75 - HN LEU 76 3.31 7 0.06 0.17 * + ++ + ++ # peak 2843 # SUP 6.69 HA ASN 75 - HD21 ASN 75 # SUP 3.84 Upper QD2 LEU 76 - QD2 LEU 82 2.70 8 0.16 0.62 + +* + ++ + + # peak 2864 # SUP 3.43 Upper QD2 LEU 76 - QD1 LEU 82 3.68 7 0.11 0.51 ++ + * + ++ # peak 2866 # SUP 3.25 Upper QD1 LEU 76 - HB ILE 96 4.07 19 0.38 0.62 +++++++ ++*+++++++++ # peak 2878 # SUP 2.66 QD1 LEU 76 - QG LYS+ 80 # SUP 1.51 Upper HB3 LEU 76 - HN GLU- 77 4.40 10 0.09 0.19 ++ * +++ + +++ # peak 2890 # SUP 6.72 Upper HG LEU 76 - HN GLU- 77 4.69 20 0.50 0.73 ++++++++++++++++++*+ # peak 2892 # SUP 6.53 Upper HN LYS+ 72 - QD1 LEU 76 4.31 20 0.34 0.50 ++++++++++*+++++++++ # peak 2900 # SUP 1.88 Upper HN ASN 74 - QD2 LEU 76 4.17 16 0.45 0.95 ++++ + + +++++++*+ + # peak 2902 # SUP 5.12 QD2 LEU 76 - QE TYR 97 # SUP 1.06 Upper HB3 GLU- 77 - HN ASP- 78 3.61 8 0.15 0.45 * ++ +++ + + # peak 2910 # SUP 4.20 Upper QG GLU- 77 - HN ASP- 78 3.72 13 0.31 0.68 +++ + ++++ ++ *+ + # peak 2912 # SUP 4.08 Upper HA GLU- 77 - QB ASP- 78 3.73 20 0.63 0.68 +++++*++++++++++++++ # peak 2914 # SUP 3.36 Upper HB2 GLU- 77 - QG LYS+ 80 4.27 15 0.17 0.54 + +*+ ++ +++++++ ++ # peak 2921 # SUP 3.13 Upper HB2 GLU- 77 - QB ASP- 78 3.98 15 0.23 0.45 ++++ + ++*+ +++++ + # peak 2925 # SUP 3.28 Upper QG LYS+ 80 - QG2 ILE 96 3.68 11 0.14 0.33 + +*++ + ++ + ++ # peak 2927 # SUP 1.69 HB2 LEU 76 - QG LYS+ 80 # SUP 2.42 Upper HB2 GLU- 77 - QG LYS+ 80 3.82 17 0.23 0.46 ++++ ++ +++*+++++ ++ # peak 2929 # SUP 3.13 QG GLU- 77 - QG LYS+ 80 # SUP 3.34 Upper QD1 LEU 22 - QD1 LEU 82 2.97 7 0.16 0.61 +*+ + ++ + # peak 2947 # SUP 2.44 QD1 LEU 82 - QG2 VAL 94 # SUP 3.00 Upper HB3 PHE 13 - QD1 LEU 82 3.59 17 0.34 0.63 ++++++ ++++++++*+ + # peak 2953 # SUP 2.25 HB3 TYR 81 - QD1 LEU 82 # SUP 3.92 Upper HB2 PHE 13 - QD1 LEU 82 4.42 17 0.21 0.41 +++++++++*+ +++++ + # peak 2954 # SUP 2.25 HB3 TRP 67 - QD1 LEU 82 # SUP 0.65 Upper HA TYR 81 - QD1 LEU 82 4.16 6 0.08 0.38 ++ * + ++ # peak 2956 # SUP 3.45 Upper HA LYS+ 55 - HG3 LYS+ 56 4.01 8 0.22 0.84 + + + + * +++ # peak 2966 # SUP 6.79 Upper HN LYS+ 11 - QD2 LEU 82 4.28 19 0.62 0.96 ++++++++++*+++++ +++ # peak 2989 # SUP 2.20 Upper QE PHE 9 - HB2 PHE 84 3.84 11 0.13 0.29 ++ *+ ++ ++ ++ + # peak 2995 # SUP 2.62 Upper HB ILE 85 - QD1 ILE 85 2.76 15 0.21 0.41 + ++ +++++ +* +++++ # peak 3023 # SUP 5.57 QG GLN 8 - QD1 ILE 85 # SUP 2.96 Upper HN ILE 85 - HG13 ILE 85 3.89 14 0.15 0.28 ++ + *++++ +++++ + # peak 3032 # SUP 4.86 HG13 ILE 85 - HN TYR 86 # SUP 5.45 Upper QB ARG+ 88 - HD3 ARG+ 88 3.35 15 0.14 0.22 ++ + +++ +++*+++++ # peak 3052 # SUP 4.00 Upper HD3 ARG+ 48 - HA TRP 50 3.84 18 0.28 0.57 +++++++ ++++ +++++*+ # peak 3059 # SUP 1.22 Upper HN ASP- 41 - QG2 THR 91 4.12 11 0.18 0.53 + *+ + + +++ +++ # peak 3101 # SUP 5.05 Upper HN LEU 43 - QG2 THR 91 4.15 6 0.07 0.17 + + *+ + + # peak 3102 # SUP 3.54 HN ARG+ 90 - QG2 THR 91 # SUP 3.50 Upper HB ILE 85 - HB3 TYR 93 3.88 10 0.14 0.53 +++ ++ ++ *+ + # peak 3114 # SUP 4.19 Upper HA TYR 93 - QG2 VAL 94 4.01 15 0.21 0.91 +++ +++++ ++*++++ # peak 3119 # SUP 4.77 Upper HB2 TYR 93 - HN VAL 94 4.45 6 0.09 0.24 + + +* + + # peak 3130 # SUP 5.59 Upper QD1 LEU 42 - QG2 VAL 94 2.86 6 0.10 0.35 ++ + + + * # peak 3139 # SUP 2.95 QG2 VAL 94 - QD1 ILE 96 # SUP 2.03 Upper HB3 LEU 82 - QG2 VAL 94 3.22 20 0.49 0.98 +++++++++++++++++++* # peak 3141 # SUP 3.09 HB3 LEU 42 - QG2 VAL 94 # SUP 3.75 Upper HB2 LEU 42 - QG2 VAL 94 3.61 20 0.49 0.65 ++++++++++++++++++*+ # peak 3142 # SUP 3.40 HB2 LEU 82 - QG2 VAL 94 # SUP 2.95 Upper HB3 PHE 92 - QG2 VAL 94 3.84 10 0.13 0.50 ++ *+++ + +++ # peak 3143 # SUP 3.72 Upper HB2 PHE 92 - QG2 VAL 94 4.47 20 0.50 0.69 ++++*+++++++++++++++ # peak 3144 # SUP 2.18 HB3 TRP 67 - QG2 VAL 94 # SUP 1.22 Upper HE3 TRP 67 - QG2 VAL 94 4.09 6 0.05 0.18 ++* + + + # peak 3149 # SUP 1.50 Upper HN LEU 43 - QG2 VAL 94 3.67 7 0.08 0.34 * + ++ ++ + # peak 3152 # SUP 5.56 HN GLN 83 - QG2 VAL 94 # SUP 5.38 Upper QG2 VAL 94 - HB ILE 95 4.59 20 0.76 1.11 ++++++++++++++*+++++ # peak 3164 # SUP 6.72 Upper HG2 GLN 83 - HB ILE 95 4.30 12 0.16 0.39 +* + + + ++ + ++++ # peak 3165 # SUP 2.96 Upper QG2 VAL 94 - HG12 ILE 95 4.34 16 0.32 0.99 +++++*+++ +++++++ # peak 3180 # SUP 6.72 Upper QG2 ILE 95 - QD1 ILE 95 2.66 20 0.56 0.58 +++++++++++*++++++++ # peak 3184 # SUP 7.02 Upper QG2 VAL 94 - QD1 ILE 95 3.56 19 0.26 0.46 +*++++++ +++++++++++ # peak 3185 # SUP 8.70 Upper HN ILE 95 - HG13 ILE 95 4.30 18 0.21 0.37 +++++++++++ ++ ++++* # peak 3213 # SUP 6.48 Upper QD1 ILE 95 - HN ILE 96 4.33 20 0.54 0.68 +*++++++++++++++++++ # peak 3220 # SUP 6.63 Upper QD1 LEU 82 - QD1 ILE 96 4.05 15 0.36 0.73 ++++++++++ ++ + *+ # peak 3233 # SUP 0.75 Upper HA ASN 74 - QD1 ILE 96 4.36 13 0.23 0.48 ++++++ + + + +++* # peak 3238 # SUP 2.25 Upper QG2 ILE 96 - HB2 TYR 97 3.75 20 0.75 0.86 ++++++++++++++++*+++ # peak 3246 # SUP 3.99 Upper HZ2 TRP 67 - QD1 ILE 96 4.70 8 0.12 0.39 + ++ + ++ * + # peak 3254 # SUP 0.52 Upper QD2 LEU 76 - HN TYR 81 4.25 18 0.38 0.65 +++*+++ ++++ +++++++ # peak 3269 # SUP 1.98 Upper HG3 PRO 33 - HA LYS+ 55 4.18 14 0.32 0.98 +++ +++ ++++ +* + + # peak 3291 # SUP 3.81 HG3 PRO 33 - HA ALA 34 # SUP 2.76 Upper HD2 PRO 33 - QG PRO 35 3.94 20 0.75 0.96 +++++++++++++++*++++ # peak 3296 # SUP 3.01 Upper HA PHE 32 - QG PRO 35 4.42 18 0.23 0.37 +++++*++++ ++++ ++++ # peak 3299 # SUP 2.89 Upper QB SER 19 - HB3 LYS+ 20 3.55 6 0.08 0.50 ++ + + *+ # peak 3315 # SUP 3.36 HA GLU- 16 - HB3 LYS+ 17 # SUP 5.16 Upper HN TRP 50 - HD1 TRP 50 5.08 20 0.43 0.55 +++++++++*++++++++++ # peak 71 # SUP 5.07 Upper HZ2 TRP 67 - QG1 VAL 71 4.00 14 0.26 0.61 ++ ++++ ++++++*+ # peak 84 # SUP 2.21 QD1 LEU 63 - HZ2 TRP 67 # SUP 1.64 Upper HB3 SER 21 - HD1 TRP 67 4.85 12 0.16 0.48 ++ + + +* + +++++ # peak 88 # SUP 1.97 Upper HH2 TRP 67 - QG1 VAL 71 4.66 7 0.09 0.35 ++ + * ++ + # peak 112 # SUP 1.79 QD1 LEU 63 - HH2 TRP 67 # SUP 1.83 Upper QG2 ILE 85 - QE TYR 93 4.13 14 0.15 0.39 +++++ ++ +*++++ + # peak 125 # SUP 1.40 Upper QD TYR 97 - HA1 GLY 98 4.93 20 0.37 0.63 +*++++++++++++++++++ # peak 136 # SUP 2.49 Upper QE MET 10 - QD TYR 97 4.10 10 0.19 0.73 ++++ * +++ + + # peak 139 # SUP 0.75 HG LEU 82 - QD TYR 97 # SUP 1.19 Upper HB3 GLN 83 - QD TYR 97 4.22 20 0.47 0.68 +++++++++++++++*++++ # peak 140 # SUP 1.06 Upper HB2 LEU 42 - QD PHE 92 3.88 15 0.27 0.92 +++++ ++ ++ ++++* + # peak 161 # SUP 4.16 QG GLU- 6 - QD PHE 92 # SUP 0.75 Upper HB3 LEU 42 - QD PHE 92 4.82 8 0.09 0.29 +++ ++ *+ + # peak 163 # SUP 4.16 Upper QD TYR 45 - HN VAL 94 4.07 20 0.58 1.19 ++++++++++++++++++*+ # peak 184 # SUP 2.88 Upper HA TYR 31 - QE TYR 31 4.06 16 0.31 0.71 ++ ++++++ + ++++++* # peak 198 # SUP 3.37 HA GLU- 6 - QE TYR 31 # SUP 1.09 Upper HG12 ILE 95 - QE TYR 97 5.10 19 0.31 0.64 +++++++++++*+++ ++++ # peak 203 # SUP 2.25 Upper HG3 GLN 83 - QE TYR 97 3.74 12 0.14 0.42 + +++ ++ ++ + + *+ # peak 206 # SUP 2.24 QE TYR 31 - QB ARG+ 88 # SUP 0.75 Upper QE TYR 31 - HD3 ARG+ 88 4.19 15 0.21 0.57 ++++ +++ +*+ +++ ++ # peak 207 # SUP 1.68 Upper HN PHE 28 - QD TYR 31 4.85 14 0.24 0.61 ++ ++ +++ + ++ +*++ # peak 221 # SUP 1.50 QD TYR 31 - HN ASP- 87 # SUP 0.46 Upper QD PHE 32 - QG PRO 35 4.64 20 0.38 0.64 ++*+++++++++++++++++ # peak 235 # SUP 4.17 QD PHE 32 - HE3 LYS+ 56 # SUP 2.00 Upper QD PHE 32 - HE2 LYS+ 56 4.73 14 0.41 1.30 +++++ ++ +*+ ++ ++ # peak 236 # SUP 4.11 QD PHE 32 - HD3 PRO 35 # SUP 1.98 Upper HA ASN 29 - QE PHE 32 3.94 6 0.05 0.26 ++ + ++ * # peak 239 # SUP 0.75 QE PHE 32 - HA PRO 33 # SUP 3.95 Upper HB3 SER 18 - HZ2 TRP 67 5.13 18 0.26 0.77 +++ ++++++++++++ +*+ # peak 248 # SUP 0.75 Upper QD PHE 36 - QG PRO 37 4.27 20 0.71 1.08 ++++*+++++++++++++++ # peak 255 # SUP 2.67 Upper QE PHE 9 - HD3 PRO 25 4.66 14 0.19 0.41 + ++++++ + ++ +++* # peak 271 # SUP 0.92 QE PHE 9 - QE MET 10 # SUP 2.35 Upper QE PHE 9 - QE LYS+ 11 4.38 16 0.20 0.37 +++++++++* ++ ++++ # peak 274 # SUP 0.79 Upper HD3 PRO 25 - QD PHE 28 4.27 20 0.31 0.42 +++*++++++++++++++++ # peak 279 # SUP 2.68 Upper HN LEU 26 - QD PHE 28 4.42 20 0.49 0.70 ++++*+++++++++++++++ # peak 281 # SUP 3.17 Upper QG2 ILE 24 - QD PHE 28 3.73 13 0.23 0.82 ++ + ++ ++++ *++ + # peak 282 # SUP 5.93 Upper QE PHE 9 - HN PHE 84 4.41 20 0.99 1.35 ++*+++++++++++++++++ # peak 287 # SUP 3.49 Upper QE PHE 32 - HN MET 54 4.85 20 0.53 0.90 +++++++++++++++++++* # peak 301 # SUP 0.75 Upper HN VAL 7 - QE PHE 32 5.02 6 0.12 0.66 + + * ++ + # peak 302 # SUP 0.75 HN ILE 24 - QE PHE 32 # SUP 2.25 Angle PSI VAL 7 141.00 161.00 13 8.06 22.41 +++++ ++++ +*++ Angle PSI GLN 8 146.00 172.00 14 8.70 18.38 ++++++++++ ++ +* Angle PHI MET 10 222.00 256.00 8 4.89 17.16 * + + + ++ + + Angle PSI MET 10 134.00 158.00 11 5.10 12.10 ++ ++++++ +* + Angle PHI SER 15 286.00 306.00 9 4.44 8.00 + + * +++ + ++ Angle PHI LYS+ 17 250.00 290.00 8 4.76 14.16 ++ +* + + + + Angle PSI LYS+ 17 320.00 0.00 10 4.89 8.53 +*+ ++ + + + + + Angle PHI SER 21 200.00 268.00 16 7.14 12.15 +++++* ++++++ ++++ Angle PSI SER 21 142.00 168.00 16 7.80 21.95 +++++++*++ + ++ +++ Angle PSI ILE 24 110.00 132.00 20 12.37 17.01 ++++++++++++++++++*+ Angle PHI GLY 27 283.00 303.00 9 4.75 10.95 ++ + + +++ *+ Angle PHI PHE 28 272.00 306.00 20 9.14 15.46 +++++++++++++++++*++ Angle PSI ASN 29 314.00 336.00 12 6.50 16.23 ++*++ ++ + + + ++ Angle PSI GLU- 30 314.00 348.00 18 12.46 25.92 ++++++++*++++++++ + Angle PHI TYR 31 253.00 291.00 20 21.43 24.49 +++++++++++++++++*++ Angle PSI TYR 31 333.00 9.00 14 7.98 14.00 ++ +++ ++ + ++*+ ++ Angle PSI PRO 33 137.00 161.00 20 64.51 68.04 +++*++++++++++++++++ Angle PHI ALA 34 211.00 263.00 20 99.25 104.57 +++++++++++++++*++++ Angle PSI ALA 34 132.00 160.00 20 135.29 136.95 +++*++++++++++++++++ Angle PSI PRO 35 131.00 155.00 20 99.78 111.03 ++++++++++*+++++++++ Angle PHI PHE 36 224.00 290.00 20 80.61 96.76 +++++++++++++*++++++ Angle PSI PHE 36 109.00 147.00 20 42.98 45.45 +++++++++++++++*++++ Angle PSI PRO 37 137.00 159.00 20 9.48 15.19 +++++++++++++++*++++ Angle PHI THR 39 206.00 248.00 6 3.93 6.98 + + + + *+ Angle PHI LEU 42 218.00 250.00 20 17.75 23.64 ++++++++++*+++++++++ Angle PSI ASP- 44 137.00 167.00 10 6.31 24.35 + + ++ ++ +++* Angle PHI THR 51 246.00 274.00 9 4.45 8.52 +++ + +* +++ Angle PSI THR 51 115.00 135.00 7 4.08 8.29 + + + + * ++ Angle PHI MET 54 223.00 249.00 14 7.69 22.23 +++++ + +++ +++ +* Angle PHI LYS+ 56 241.00 267.00 6 3.50 11.52 * + + +++ Angle PSI LYS+ 56 108.00 128.00 7 3.44 9.00 + ++ ++ + * Angle PSI ARG+ 57 99.00 131.00 19 11.27 17.77 ++++*+++++++++++++ + Angle PHI GLU- 59 249.00 269.00 20 13.81 20.49 ++++*+++++++++++++++ Angle PHI PHE 62 219.00 251.00 11 4.64 8.87 +++ ++ +*+ +++ Angle PHI LEU 63 258.00 278.00 6 3.49 11.92 + ++ ++* Angle PSI LEU 63 104.00 142.00 8 4.39 12.62 +++ + ++ + * Angle PHI VAL 65 277.00 303.00 14 6.43 13.46 ++ + + +++++ + +*++ Angle PHI PHE 70 287.10 307.10 8 4.81 13.07 + * + + +++ + Angle PSI VAL 71 306.00 326.00 13 6.26 11.34 + +++* ++++++++ Angle PSI ASP- 73 321.00 341.00 7 4.16 6.95 ++ +*+ + + Angle PSI ASN 74 340.00 14.00 8 3.48 7.49 ++* + + ++ + Angle PHI LEU 76 50.00 70.00 6 4.16 10.51 + * +++ + Angle PSI LEU 76 7.00 49.00 13 6.94 16.57 + + + *+++++ +++ + Angle PHI ASP- 78 273.00 307.00 20 9.93 15.03 +++++++*++++++++++++ Angle PSI LYS+ 80 135.00 163.00 20 11.08 17.18 ++++++++++++++++*+++ Angle PHI LEU 82 225.00 249.00 7 2.36 8.50 +++ ++ + * Angle PSI LEU 82 123.00 155.00 16 15.10 23.75 ++++++++++ ++ +*++ Angle PHI GLN 83 212.00 248.00 13 5.49 8.91 *+++++++ + ++ + + Angle PHI PHE 84 232.00 258.00 15 9.09 14.37 ++++ +++++ *+ ++++ Angle PSI ILE 85 116.00 136.00 9 7.19 26.86 + + ++* ++ + + Angle PSI ARG+ 90 109.00 147.00 20 32.87 39.72 *+++++++++++++++++++ Angle PHI THR 91 224.00 256.00 20 22.38 31.95 ++++++++++++*+++++++ Angle PSI PHE 92 123.00 155.00 19 16.03 25.66 ++*+++++++++++ +++++ Angle PSI TYR 93 114.00 136.00 15 8.08 15.56 *++++ ++ + + + +++++ Angle PSI VAL 94 118.00 156.00 11 4.86 9.75 +++++ + +++ *+ 374 violated distance constraints. 55 violated angle constraints. RMSDs for residues 5..95: Average backbone RMSD to mean : 0.71 +/- 0.22 A (0.44..1.23 A) Average heavy atom RMSD to mean : 1.37 +/- 0.31 A (1.02..2.14 A)