Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 32.92 150 51.9 0.88 22 28.0 0.60 20 287.8 18.20 2 33.45 134 48.6 1.28 25 28.3 0.54 22 292.5 20.54 3 33.59 143 50.3 0.91 27 27.0 0.51 23 307.3 23.90 4 35.08 146 52.0 0.99 31 29.6 0.41 18 299.4 26.69 5 35.58 151 54.0 1.10 22 27.8 0.44 28 321.0 25.19 6 35.72 144 52.5 1.11 27 31.4 0.44 17 304.1 18.71 7 37.88 149 56.9 1.08 30 30.3 0.48 20 222.8 14.93 8 38.28 145 54.3 1.37 29 28.2 0.48 21 282.3 26.50 9 40.26 151 55.5 0.94 31 34.0 0.39 27 330.1 23.47 10 40.39 171 60.2 1.01 30 30.8 0.42 26 363.7 27.40 11 40.70 160 60.5 1.09 28 28.3 0.49 18 219.9 10.41 12 42.37 151 55.8 1.48 33 32.3 0.55 27 377.2 22.35 13 42.57 156 58.0 1.15 32 33.4 0.34 30 384.6 27.56 14 43.22 171 63.8 1.02 31 32.8 0.58 22 278.4 25.14 15 43.25 160 59.9 1.06 35 34.5 0.51 28 327.6 25.94 16 43.61 164 62.3 0.92 33 33.2 0.50 28 363.7 31.83 17 43.85 160 58.9 1.17 33 34.2 0.74 30 349.9 28.17 18 44.26 163 57.8 0.92 45 39.2 0.59 25 337.6 20.04 19 44.49 165 60.8 1.17 38 38.1 0.56 20 316.9 21.68 20 45.41 158 59.3 1.52 35 33.4 0.38 28 341.0 30.30 Ave 39.84 155 56.7 1.11 31 31.7 0.50 24 315.4 23.45 +/- 4.08 10 4.1 0.18 5 3.3 0.09 4 43.5 5.10 Min 32.92 134 48.6 0.88 22 27.0 0.34 17 219.9 10.41 Max 45.41 171 63.8 1.52 45 39.2 0.74 30 384.6 31.83 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 QD1 LEU 23 - HH2 TRP 51 3.83 6 0.11 0.60 + ++ * + + # peak 9 # SUP 4.97 QD1 LEU 23 - HN TRP 51 # SUP 2.60 Upper QD1 LEU 74 - QD TYR 83 3.97 18 0.63 0.99 +++*+++++ +++++++++ # peak 10 # SUP 2.31 Upper QD PHE 21 - QG2 VAL 47 3.85 8 0.15 0.87 + +++ + * + + # peak 12 # SUP 3.25 Upper HG2 LYS+ 78 - HB THR 79 3.93 7 0.12 0.34 + ++ + ++ * # peak 19 # SUP 2.58 HA LEU 17 - QG2 THR 39 # SUP 0.17 Upper HB2 SER 69 - QD1 LEU 74 3.94 7 0.09 0.40 +++ + + * + # peak 40 # SUP 4.27 Upper QD1 LEU 23 - HB VAL 99 3.32 11 0.17 0.41 ++ + +++ + + +*+ # peak 44 # SUP 2.46 Upper HB ILE 48 - QG2 VAL 62 3.85 14 0.18 0.46 + ++ + + ++++*++++ # peak 50 # SUP 0.75 QG2 VAL 73 - HB3 LYS+ 113 # SUP 0.77 Upper HB3 LYS+ 66 - QD1 LEU 74 3.56 16 0.38 1.02 ++ + +++++ +*++++++ # peak 51 # SUP 1.55 QD1 LEU 74 - HB3 LYS+ 113 # SUP 2.07 QD1 LEU 74 - HG3 ARG+ 84 # SUP 1.09 Upper HG3 LYS+ 44 - QG2 VAL 47 3.35 19 0.47 0.86 ++++*+++++++++ +++++ # peak 74 # SUP 1.17 QG2 VAL 47 - QG2 ILE 48 # SUP 5.30 Upper QG2 VAL 73 - HN LEU 74 3.42 18 0.29 0.57 ++++++++ ++++ +++*++ # peak 96 # SUP 4.07 Upper HA LYS+ 72 - QG2 VAL 73 3.89 11 0.15 0.42 ++++ +* ++ + ++ # peak 106 # SUP 2.72 Upper HA VAL 73 - QG2 VAL 73 3.04 8 0.06 0.17 + + +* + + ++ # peak 112 # SUP 3.63 Upper HG3 GLU- 45 - QG2 VAL 62 3.39 15 0.36 0.82 + ++++++ + * + +++++ # peak 142 # SUP 3.47 Upper HB3 LYS+ 113 - HA VAL 122 3.43 8 0.12 0.55 + +++ + * + + # peak 143 # SUP 6.69 Upper QG2 VAL 94 - HN THR 95 3.49 6 0.10 0.48 *+ + + + + # peak 159 # SUP 5.89 HN THR 95 - QG2 THR 96 # SUP 3.48 Upper HN LEU 43 - QD1 LEU 43 3.99 8 0.13 0.42 + *++ + + + + # peak 162 # SUP 7.21 Upper QG2 THR 46 - HN VAL 47 2.90 11 0.16 0.55 *+ +++ +++ + + + # peak 165 # SUP 5.34 HZ PHE 34 - QG2 THR 46 # SUP 0.75 QD PHE 34 - QG2 THR 46 # SUP 0.75 Upper HZ PHE 21 - QD1 LEU 43 3.65 9 0.21 0.77 + + +++ + + *+ # peak 169 # SUP 2.96 QD PHE 21 - QD1 LEU 43 # SUP 3.64 Upper HA LEU 43 - QD1 LEU 43 3.18 10 0.12 0.34 + + +++ + * +++ # peak 196 # SUP 4.96 Upper QD1 LEU 43 - HD3 LYS+ 44 3.38 14 0.31 1.16 +*+++ +++ ++ +++ + # peak 224 # SUP 3.18 QG2 THR 38 - QD1 LEU 43 # SUP 0.97 Upper QD1 LEU 43 - QG1 VAL 47 3.07 8 0.11 0.53 ++ +* + + + + # peak 260 # SUP 2.39 QG2 VAL 40 - QD1 LEU 43 # SUP 4.38 Upper QG1 VAL 94 - HN THR 95 3.87 16 0.25 0.58 +++ +++++ + +++++ *+ # peak 284 # SUP 5.25 Upper QD PHE 34 - QG2 THR 38 3.45 10 0.27 0.99 + +++*+ + + ++ # peak 292 # SUP 1.32 QE PHE 34 - QG2 THR 38 # SUP 1.81 HZ PHE 34 - QG2 THR 38 # SUP 1.65 HD3 LYS+ 44 - HN VAL 47 # SUP 0.96 Upper HA ILE 68 - HA VAL 73 3.71 10 0.25 0.82 ++ + + ++ +*++ # peak 293 # SUP 4.43 Upper HA PRO 104 - QG1 VAL 105 3.25 15 0.19 0.39 +++ + +*+++++++++ # peak 328 # SUP 1.83 HA PRO 104 - QG2 VAL 105 # SUP 2.49 QD1 LEU 17 - HA THR 95 # SUP 0.19 Upper HA VAL 13 - HN HIS+ 14 3.47 6 0.05 0.17 +*+ + ++ # peak 363 # SUP 2.14 Upper HB2 SER 49 - HN GLU- 50 3.55 19 0.35 0.57 +++*+++++++ ++++++++ # peak 364 # SUP 3.53 HB3 SER 49 - HN GLU- 50 # SUP 3.97 Upper HA VAL 13 - HN ASN 15 3.66 16 0.21 0.40 +++++++ +++ +++++ * # peak 366 # SUP 2.65 Upper QG2 VAL 13 - HN ASN 15 3.49 13 0.15 0.34 *++ +++++ ++++ + # peak 520 # SUP 2.34 Upper HA PRO 59 - HN LYS+ 60 3.06 6 0.10 0.45 + ++ * ++ # peak 546 # SUP 2.51 Upper HB2 GLU- 18 - HA VAL 94 3.56 13 0.16 0.50 + + + +++++ ++ ++* # peak 553 # SUP 4.11 HA THR 106 - HB3 GLU- 107 # SUP 3.08 HA PRO 59 - HG2 PRO 112 # SUP 1.08 Upper HA LYS+ 32 - QB ALA 33 3.88 8 0.10 0.16 + + + + ++ * + # peak 565 # SUP 2.66 Upper HA LYS+ 44 - HB VAL 47 3.94 11 0.21 0.49 ++*+ + ++ + +++ # peak 569 # SUP 1.50 HA LYS+ 44 - HG2 GLU- 45 # SUP 2.41 Upper HN THR 39 - QB ALA 42 3.76 6 0.12 0.59 + + * + + + # peak 698 # SUP 2.31 Upper QB ALA 42 - HB2 LEU 43 3.70 18 0.54 0.90 +++++++++ ++*+++++ + # peak 708 # SUP 3.69 Upper QB ALA 103 - HD3 PRO 104 3.60 10 0.12 0.34 +++ ++ + + + *+ # peak 723 # SUP 3.39 Upper QG2 ILE 101 - HN GLN 102 3.45 20 0.67 0.82 ++++++++++++++++++*+ # peak 746 # SUP 4.57 Upper QG2 ILE 100 - HN ILE 101 3.50 17 0.30 0.52 *++ ++++++++++ ++++ # peak 748 # SUP 4.64 Upper QG2 ILE 68 - HN GLY 71 3.41 10 0.10 0.33 * + ++++ ++++ # peak 749 # SUP 1.89 Upper HA SER 49 - QG2 ILE 101 3.75 19 0.37 0.64 +++++++ +++++++*++++ # peak 759 # SUP 2.04 HB3 SER 49 - QG2 ILE 101 # SUP 1.82 Upper QG2 ILE 68 - HA1 GLY 71 3.71 10 0.20 0.59 ++ + +*+++ ++ # peak 769 # SUP 2.05 Upper QG2 ILE 19 - QE PHE 34 4.01 7 0.07 0.26 ++ * + + + + # peak 930 # SUP 3.08 QG2 ILE 19 - HZ PHE 34 # SUP 2.89 QG2 ILE 19 - QD PHE 34 # SUP 3.15 Upper HA PRO 52 - HA ARG+ 53 3.50 20 0.60 0.80 +++++++*++++++++++++ # peak 932 # SUP 1.60 HA LYS+ 63 - HA GLU- 64 # SUP 2.85 Upper QG2 ILE 19 - QG2 THR 95 3.94 11 0.16 0.63 ++ + +*+ + ++++ # peak 942 # SUP 2.82 Upper QG2 ILE 48 - HN SER 49 3.63 18 0.25 0.57 ++ *++++++++++ +++++ # peak 950 # SUP 7.01 Upper QD1 ILE 29 - HA TRP 51 3.42 15 0.23 0.56 +++++ +++++++ + +* # peak 980 # SUP 2.70 Upper HB3 LEU 23 - QD1 ILE 29 3.71 14 0.24 0.56 ++ *++++ +++++ ++ # peak 995 # SUP 0.75 QG1 VAL 13 - HB2 GLN 16 # SUP 0.95 Upper HA GLU- 12 - HN ASN 15 2.82 9 0.09 0.22 + + + *++ + + + # peak 1007 # SUP 2.00 HA LYS+ 108 - HN LYS+ 110 # SUP 1.81 Upper QD1 ILE 68 - HA ASN 76 3.42 11 0.16 0.46 *+++ + + ++ ++ + # peak 1096 # SUP 1.22 HG3 LYS+ 66 - HA ASN 76 # SUP 0.17 HA GLU- 18 - QG2 THR 96 # SUP 0.35 Upper QD1 ILE 19 - HN MET 97 3.99 18 0.40 0.88 ++++++++ ++++*++++ + # peak 1106 # SUP 3.29 QD1 ILE 19 - HN THR 96 # SUP 5.69 QD1 ILE 19 - HN PHE 21 # SUP 1.68 Upper HN ILE 68 - QD1 ILE 68 3.90 12 0.17 0.41 ++*+++ + ++ +++ # peak 1107 # SUP 6.06 Upper QG2 ILE 19 - QD1 ILE 19 3.00 6 0.07 0.27 ++ +* + + # peak 1125 # SUP 5.61 Upper HA LEU 90 - HN GLY 92 3.34 18 0.26 0.52 +++ ++++++ ++++++*++ # peak 1127 # SUP 1.00 Upper QD1 ILE 48 - HN THR 61 3.77 8 0.11 0.29 ++ + + *+++ # peak 1129 # SUP 2.58 QD1 ILE 48 - HN GLU- 64 # SUP 0.59 Upper QD1 ILE 48 - QG2 THR 61 3.97 17 0.22 0.69 ++ ++++ *+++++++++ + # peak 1154 # SUP 2.96 Upper HA ILE 100 - QD1 ILE 100 3.36 10 0.14 0.35 + + *+ + +++++ # peak 1180 # SUP 4.70 Upper QG2 ILE 48 - QD1 ILE 100 2.48 18 0.55 1.08 ++++++* ++++++++++ + # peak 1199 # SUP 0.33 QD1 ILE 100 - QG2 ILE 101 # SUP 3.71 Upper HB3 SER 49 - QD1 ILE 101 3.67 6 0.13 0.77 + * + + ++ # peak 1268 # SUP 2.40 HA SER 49 - QD1 ILE 101 # SUP 2.33 Upper QG1 VAL 99 - QD1 ILE 101 3.12 17 0.41 0.67 +++ +++ +++++++ *+++ # peak 1274 # SUP 1.08 Upper QG2 ILE 101 - QD1 ILE 101 2.69 11 0.14 0.47 +++ ++ +++ * + + # peak 1275 # SUP 6.13 Upper HA1 GLY 30 - HA PRO 31 3.90 20 0.65 0.85 ++++++++++++++++++*+ # peak 1455 # SUP 3.48 Upper HD3 LYS+ 60 - HE3 LYS+ 60 2.60 9 0.12 0.44 + + + +++ *++ # peak 1503 # SUP 1.02 Upper HB ILE 19 - HN MET 97 3.80 10 0.19 0.53 +++ + + *+ ++ + # peak 1513 # SUP 3.56 HB ILE 19 - HN THR 96 # SUP 4.58 Upper HB ILE 19 - QE PHE 34 3.52 6 0.11 0.65 ++ * + + + # peak 1514 # SUP 3.21 HB ILE 19 - HZ PHE 34 # SUP 2.41 HB ILE 19 - QD PHE 34 # SUP 3.51 Upper HE2 LYS+ 20 - QG2 THR 96 3.87 20 0.45 0.95 +++++++++++*++++++++ # peak 1670 # SUP 0.55 QD1 ILE 19 - HE2 LYS+ 20 # SUP 2.27 HG12 ILE 19 - HE2 LYS+ 20 # SUP 3.14 Upper QG2 VAL 40 - HB2 LEU 43 3.72 20 0.70 1.17 ++++++++++++++++++*+ # peak 1706 # SUP 1.95 Upper HB2 LEU 43 - HG3 LYS+ 44 3.59 8 0.12 0.56 + + + *+ +++ # peak 1710 # SUP 2.79 QD1 ILE 68 - HB2 LEU 74 # SUP 2.75 HG3 LYS+ 66 - HB2 LEU 74 # SUP 1.18 QG1 VAL 40 - HB2 LEU 43 # SUP 0.75 Upper HB3 LYS+ 81 - HB3 ASP- 82 3.91 18 0.27 0.64 + +++++++++ +++++*++ # peak 1740 # SUP 3.44 Upper HE3 LYS+ 20 - HB2 PHE 21 3.90 8 0.13 0.60 + + + * ++ ++ # peak 1757 # SUP 3.27 Upper HN GLU- 50 - HG3 GLU- 50 3.80 20 0.52 0.61 ++++++++++*+++++++++ # peak 1828 # SUP 4.39 Upper HB3 LYS+ 32 - QE PHE 34 3.63 7 0.07 0.35 + +*+ ++ + # peak 1855 # SUP 6.06 HB3 LYS+ 32 - HZ PHE 34 # SUP 4.94 HB3 LYS+ 32 - QD PHE 34 # SUP 2.64 Upper HB3 LYS+ 60 - QG2 THR 61 3.53 15 0.32 0.70 + ++++++++++ *+ ++ # peak 1919 # SUP 2.89 Upper HN VAL 94 - HB VAL 94 3.38 8 0.09 0.29 ++ + + +* ++ # peak 1924 # SUP 4.07 Upper HB3 LYS+ 113 - HN ASP- 115 3.29 17 0.25 0.63 ++ ++++++ *+++++++ + # peak 1961 # SUP 2.05 Upper HB3 LEU 74 - HB3 LYS+ 113 3.84 12 0.26 0.93 ++ + ++*+++ +++ # peak 2023 # SUP 1.69 Upper HN LYS+ 63 - HB3 LYS+ 63 3.11 9 0.08 0.24 + *++ +++ + + # peak 2030 # SUP 3.95 Upper HB3 LYS+ 113 - HB2 PRO 116 2.63 17 0.38 1.09 ++ ++++ +*+++++++++ # peak 2054 # SUP 2.79 Upper HG13 ILE 68 - HB2 GLU- 75 3.53 13 0.27 0.71 ++ + ++++*++ +++ # peak 2058 # SUP 0.84 Upper HB3 LEU 67 - HB3 GLU- 75 3.93 18 0.45 0.81 ++ +++++*++++ ++++++ # peak 2116 # SUP 2.41 Upper HB3 GLU- 18 - HA VAL 94 3.74 6 0.09 0.50 ++ + + + * # peak 2124 # SUP 3.17 HB3 GLU- 18 - HA ALA 93 # SUP 1.22 Upper HB3 HIS+ 14 - HA ASN 15 3.56 20 0.58 0.64 ++++*+++++++++++++++ # peak 2177 # SUP 1.46 Upper HG3 GLU- 45 - HB2 GLU- 50 3.71 11 0.19 0.57 ++ ++ * ++++++ # peak 2315 # SUP 3.00 HB2 GLU- 50 - HA1 GLY 58 # SUP 0.53 Upper HB2 GLU- 45 - HB2 GLU- 50 3.03 9 0.11 0.29 ++++ + *+ + + # peak 2325 # SUP 2.82 HB3 GLU- 45 - HB2 GLU- 50 # SUP 3.37 Upper HB ILE 48 - HB3 GLU- 50 3.10 20 0.51 0.94 ++++++++++++++*+++++ # peak 2340 # SUP 1.09 Upper QG2 VAL 94 - HB THR 95 3.69 10 0.20 0.62 + * + ++++++ + # peak 2414 # SUP 4.18 HG12 ILE 19 - HB THR 95 # SUP 2.71 QD1 ILE 19 - HB THR 95 # SUP 1.97 Upper HA LYS+ 60 - HD3 LYS+ 60 3.44 7 0.18 0.80 + + + *+ ++ # peak 2445 # SUP 3.97 HD3 LYS+ 60 - HB THR 61 # SUP 2.17 Upper HG3 PRO 59 - HD3 LYS+ 60 3.36 16 0.21 0.65 +++++++* ++++ ++++ # peak 2477 # SUP 3.28 Upper QG2 ILE 48 - HD3 LYS+ 60 3.82 15 0.22 0.85 + +++ +*+++ +++ + ++ # peak 2481 # SUP 1.51 Upper HN LEU 23 - HG LEU 23 3.91 9 0.14 0.44 + * ++ + + +++ # peak 2483 # SUP 4.52 HG LEU 23 - HN ILE 29 # SUP 1.74 Upper HB3 LYS+ 66 - QD2 LEU 67 3.64 8 0.16 0.76 ++ + ++* ++ # peak 2522 # SUP 2.21 QD2 LEU 67 - HB ILE 68 # SUP 4.09 QD2 LEU 67 - HG3 ARG+ 84 # SUP 0.71 Upper HB2 LEU 67 - QD2 LEU 67 3.05 6 0.04 0.16 + + + + *+ # peak 2526 # SUP 4.82 Upper QD2 LEU 67 - QD1 LEU 74 3.93 7 0.12 0.62 ++ ++ *+ + # peak 2531 # SUP 3.96 Upper HN LEU 74 - HG LEU 74 3.84 6 0.08 0.34 ++ * + + + # peak 2532 # SUP 6.10 Upper HB3 LYS+ 113 - HG2 PRO 116 2.83 10 0.15 0.69 + + * ++++ ++ + # peak 2570 # SUP 2.40 Upper HA ARG+ 53 - HG3 ARG+ 53 3.51 12 0.14 0.36 + +++ + + ++++ +* # peak 2590 # SUP 4.12 Upper HN LEU 74 - QD2 LEU 74 3.64 7 0.13 0.56 ++ + * +++ # peak 2668 # SUP 6.70 QD2 LEU 74 - HN LYS+ 113 # SUP 0.75 Upper HN LEU 43 - HG LEU 43 3.88 14 0.26 0.56 + + +++++ ++++ ++* # peak 2669 # SUP 5.52 Upper HN LEU 43 - QD2 LEU 43 3.58 11 0.18 0.53 + ++ ++* + + +++ # peak 2670 # SUP 6.36 Upper QD1 LEU 67 - HB ILE 68 3.26 19 0.49 1.11 ++ ++*++++++++++++++ # peak 2675 # SUP 4.49 Upper HB3 LEU 67 - QD2 LEU 74 3.39 8 0.18 0.88 ++ + * + + ++ # peak 2677 # SUP 4.25 QD2 LEU 43 - HB3 LYS+ 44 # SUP 2.56 QD2 LEU 74 - HG3 LYS+ 113 # SUP 0.75 Upper QG2 VAL 40 - HG LEU 43 3.45 18 0.37 0.79 ++++++++++++ +*++++ # peak 2682 # SUP 3.88 HG LEU 43 - QG1 VAL 47 # SUP 1.22 Upper HG3 PRO 59 - HG3 LYS+ 60 2.57 20 0.30 0.49 +++++*++++++++++++++ # peak 2776 # SUP 3.38 Upper HA LEU 17 - QD1 LEU 17 3.21 12 0.12 0.26 +++ + *++++ ++ + # peak 2827 # SUP 4.89 Upper QG2 THR 38 - QG2 VAL 40 4.04 8 0.11 0.46 ++ ++ + + +* # peak 2848 # SUP 1.45 QG2 VAL 40 - HD3 LYS+ 44 # SUP 1.63 QB ALA 37 - QG2 VAL 40 # SUP 0.76 Upper HN ARG+ 22 - QG2 VAL 99 3.74 6 0.09 0.35 ++ + *+ + # peak 2967 # SUP 5.05 HN PHE 21 - QG2 VAL 99 # SUP 3.81 Upper HB3 ARG+ 22 - QG2 VAL 99 3.77 17 0.51 1.52 + +++++ +++++++ +++* # peak 2996 # SUP 5.65 QG2 VAL 99 - HB ILE 100 # SUP 2.73 Upper QG1 VAL 99 - QG2 ILE 101 3.01 6 0.07 0.34 ++ + + * + # peak 3020 # SUP 2.19 Upper HG12 ILE 68 - HA LEU 74 4.25 18 0.59 1.02 +++++ ++ +++++++++*+ # peak 3306 # SUP 2.37 QD1 LEU 67 - HA LEU 74 # SUP 2.59 Upper HA LEU 74 - HB3 LYS+ 113 4.37 9 0.15 0.63 ++++ + + *++ # peak 3307 # SUP 1.69 Upper QD1 ILE 19 - HB THR 95 4.24 16 0.42 0.91 ++++ +*+++++ ++++ + # peak 3308 # SUP 1.97 QD1 ILE 19 - HA THR 38 # SUP 0.29 Upper HB2 HIS+ 98 - QD1 ILE 100 4.13 17 0.21 0.47 ++++*++ ++++ ++++++ # peak 3310 # SUP 1.16 HE3 LYS+ 60 - QD1 ILE 100 # SUP 0.02 Upper HB3 LEU 67 - QD2 LEU 74 4.30 9 0.19 0.66 + ++++*++ + # peak 3323 # SUP 4.25 Upper HB2 LEU 67 - QD2 LEU 74 4.37 11 0.15 0.40 + + ++ ++ +++*+ # peak 3324 # SUP 2.48 Upper HG3 LYS+ 20 - HB2 ASP- 28 4.46 11 0.18 0.56 +++ + ++ *+ ++ + # peak 3328 # SUP 2.00 Upper HG3 LYS+ 20 - HB3 ASP- 28 4.72 8 0.09 0.37 ++ + + + + +* # peak 3330 # SUP 2.00 Upper HB VAL 73 - HN CYS 121 4.09 12 0.19 0.73 + + ++++++* +++ # peak 3341 # SUP 1.24 HB VAL 73 - HN VAL 122 # SUP 1.21 Upper HE3 LYS+ 20 - QD1 LEU 23 4.51 10 0.16 0.65 ++ + *+ + ++++ # peak 3375 # SUP 2.28 Upper QD1 LEU 23 - HB2 HIS+ 98 4.76 18 0.34 0.73 +++++++ ++*++++++++ # peak 3379 # SUP 3.40 Upper QD1 LEU 23 - HZ2 TRP 51 4.85 9 0.15 0.46 + + + +++ ++* # peak 3380 # SUP 3.35 Upper QD2 LEU 23 - HZ2 TRP 51 4.20 9 0.17 0.56 + + *+ + + ++ + # peak 3399 # SUP 3.60 Upper HB2 SER 69 - QD2 LEU 74 4.14 6 0.08 0.36 ++ + + * + # peak 3411 # SUP 3.80 Upper HG3 LYS+ 32 - QE PHE 34 4.50 7 0.07 0.19 * ++ + + ++ # peak 3416 # SUP 3.04 HG3 LYS+ 32 - HZ PHE 34 # SUP 3.28 HG3 LYS+ 32 - QD PHE 34 # SUP 2.03 Upper HA VAL 40 - HG LEU 43 4.09 8 0.09 0.34 +* ++ ++ + + # peak 3436 # SUP 5.14 Upper HA VAL 73 - QD2 LEU 74 4.52 16 0.42 1.01 +++++++++ +++ +*++ # peak 3438 # SUP 3.57 Upper QD2 LEU 74 - HG3 GLU- 75 4.27 7 0.06 0.24 + + +*+++ # peak 3440 # SUP 3.46 QD2 LEU 74 - HB3 LYS+ 113 # SUP 1.87 QD2 LEU 43 - HB2 LYS+ 44 # SUP 2.27 Upper HA VAL 40 - HN LYS+ 44 4.36 8 0.11 0.36 + + * + +++ + # peak 3442 # SUP 3.81 Upper HA1 GLY 30 - HG3 LYS+ 32 4.72 12 0.13 0.34 +++ * ++++ ++++ # peak 3456 # SUP 1.13 Upper HA1 GLY 30 - HG2 LYS+ 32 4.48 11 0.17 0.45 + * ++ + ++ + +++ # peak 3457 # SUP 1.13 Upper HG12 ILE 19 - HB THR 95 4.49 13 0.35 1.42 +++++++ + ++ ++* # peak 3470 # SUP 2.71 HG12 ILE 19 - HA THR 38 # SUP 0.39 Upper HA ILE 100 - HG13 ILE 100 4.02 13 0.11 0.21 +++ + +++ ++* +++ # peak 3476 # SUP 5.53 Upper HA ASP- 115 - HG2 PRO 116 4.28 20 0.39 0.62 ++++++++++*+++++++++ # peak 3481 # SUP 2.94 Upper HN ILE 68 - HG12 ILE 68 4.20 11 0.17 0.58 *+ ++++ ++ +++ # peak 3488 # SUP 6.86 Upper HZ2 TRP 51 - HG3 ARG+ 53 4.17 18 0.32 0.71 ++++* ++++++++++++ + # peak 3494 # SUP 0.99 Upper HA ILE 101 - HB3 GLN 102 4.23 18 0.25 0.36 +++*+++ +++++++++++ # peak 3513 # SUP 2.94 Upper HB3 GLN 102 - HN ALA 103 3.54 20 0.38 0.53 ++++++++*+++++++++++ # peak 3532 # SUP 2.82 Upper HB2 HIS+ 98 - QG2 ILE 101 4.62 20 0.43 0.92 +++++++*++++++++++++ # peak 3539 # SUP 1.52 Upper HB3 HIS+ 98 - QG2 ILE 101 5.01 20 0.60 0.98 ++++++++++*+++++++++ # peak 3543 # SUP 0.99 Upper HA SER 49 - HB2 GLU- 50 4.48 19 0.52 0.85 +++++++++++*++ +++++ # peak 3561 # SUP 2.63 HB3 SER 49 - HB2 GLU- 50 # SUP 2.36 HB2 GLU- 50 - HA PRO 59 # SUP 0.33 Upper HB THR 38 - HN THR 39 4.27 6 0.09 0.36 + + + +* + # peak 3563 # SUP 3.65 Upper HB3 LYS+ 63 - HN GLU- 64 4.03 14 0.18 0.39 +++++++ + + ++++* # peak 3570 # SUP 4.46 Upper QG2 ILE 19 - HG3 MET 97 4.17 10 0.17 0.48 ++* + ++++ ++ # peak 3623 # SUP 1.38 Upper HB3 LYS+ 20 - HD3 PRO 31 4.48 15 0.26 0.72 ++++++ + + ++*++++ # peak 3636 # SUP 2.22 HB3 LYS+ 20 - HA1 GLY 30 # SUP 1.96 Upper HG2 GLU- 45 - QD1 ILE 48 4.58 12 0.15 0.34 + +++ ++ + +*+++ # peak 3642 # SUP 1.80 HG2 GLU- 45 - HG12 ILE 48 # SUP 0.73 Upper HA LYS+ 78 - HB3 ASP- 82 4.29 20 0.28 0.49 +++++++++++*++++++++ # peak 3722 # SUP 1.50 Upper HA VAL 40 - HB3 LEU 43 4.71 6 0.08 0.32 + * + ++ + # peak 3726 # SUP 3.75 Upper HG3 LYS+ 78 - HB2 ASP- 82 4.33 7 0.06 0.20 ++ + + ++ * # peak 3736 # SUP 2.00 Upper HE3 LYS+ 20 - QD2 LEU 23 4.11 10 0.18 0.78 ++ *++ ++ +++ # peak 3738 # SUP 0.75 HB3 ASP- 115 - QG1 VAL 122 # SUP 0.28 Upper HN ILE 101 - QD1 ILE 101 4.38 16 0.16 0.24 +++ +++ ++++++ ++*+ # peak 3777 # SUP 6.52 Upper HN GLU- 50 - QD1 ILE 100 4.68 19 0.43 0.89 +++*++++++++++ +++++ # peak 3785 # SUP 0.45 HN VAL 99 - QD1 ILE 100 # SUP 2.81 Upper QD1 ILE 68 - HE3 LYS+ 72 4.46 16 0.32 0.75 ++++ ++ +++++++ ++* # peak 3791 # SUP 0.32 QD1 ILE 68 - HD3 ARG+ 84 # SUP 0.02 Upper QD1 ILE 19 - HB3 PHE 34 4.46 6 0.08 0.41 +* + + + + # peak 3792 # SUP 2.39 Upper QD1 ILE 19 - HB2 PHE 34 4.41 17 0.32 0.76 + +++++ ++* ++++++++ # peak 3793 # SUP 2.46 QD1 ILE 19 - HE2 LYS+ 20 # SUP 2.27 Upper HB ILE 68 - QD1 ILE 68 2.90 8 0.12 0.31 + +*+ + + ++ # peak 3797 # SUP 4.97 Upper QG1 VAL 13 - HG2 GLN 16 4.47 6 0.06 0.30 + + *++ + # peak 3798 # SUP 0.55 QD1 ILE 29 - HB2 GLU- 50 # SUP 1.27 QD1 ILE 29 - HB3 PRO 52 # SUP 1.27 QG1 VAL 13 - HG3 GLN 16 # SUP 0.11 QD1 ILE 29 - HB VAL 99 # SUP 0.02 Upper HB3 ASP- 28 - QD1 ILE 29 4.37 8 0.09 0.25 ++ + + ++*+ # peak 3799 # SUP 3.28 Upper HE3 LYS+ 20 - QD1 ILE 29 4.38 12 0.13 0.44 + +++ ++ ++*+ ++ # peak 3800 # SUP 1.75 Upper HA GLU- 45 - QG2 ILE 48 4.44 15 0.21 0.49 +++++ +*++++ +++ + # peak 3805 # SUP 2.25 Upper QG2 ILE 19 - HB THR 95 4.57 17 0.38 0.69 +++++ ++*+++ ++++++ # peak 3809 # SUP 3.48 QG2 ILE 19 - HA THR 38 # SUP 0.82 Upper QB ALA 70 - HN LYS+ 72 4.49 7 0.08 0.35 + ++ *+++ # peak 3812 # SUP 2.57 Upper HN LEU 43 - HD3 LYS+ 44 4.15 12 0.22 0.50 + + + ++*++ + +++ # peak 3836 # SUP 3.14 QG2 THR 38 - HN LEU 43 # SUP 1.11 Upper QG2 THR 46 - HN GLU- 50 4.15 10 0.11 0.35 +++ ++ + ++ * + # peak 3839 # SUP 1.46 Upper QG2 THR 46 - HB2 GLU- 50 3.51 10 0.13 0.58 + + +++ +*+ + + # peak 3846 # SUP 3.95 Upper QG2 THR 95 - HB3 MET 97 3.20 12 0.18 0.57 + ++ ++++ *+ +++ # peak 3847 # SUP 1.26 HG13 ILE 19 - QG2 THR 95 # SUP 1.17 Upper QG1 VAL 94 - HB THR 95 3.55 9 0.16 0.48 ++ + + + +++* # peak 3850 # SUP 3.99 HA1 GLY 92 - QG1 VAL 94 # SUP 0.34 HA THR 38 - QG1 VAL 94 # SUP 0.17 Upper QG2 THR 39 - HN SER 41 4.15 9 0.17 0.68 + + + *+ ++ + + # peak 3862 # SUP 2.51 Upper QD1 LEU 74 - QE TYR 83 4.11 12 0.17 0.55 + ++ + +++ *+++ + # peak 3864 # SUP 2.27 Upper HA SER 69 - QD1 LEU 74 4.36 10 0.13 0.41 ++ + + *++ + + + # peak 3865 # SUP 3.89 Upper HB2 LEU 43 - QG2 VAL 47 3.90 14 0.25 0.82 + +++++ ++++* + ++ # peak 3866 # SUP 0.68 Upper HB THR 61 - QG2 VAL 62 3.90 6 0.09 0.47 + + + * + + # peak 3876 # SUP 3.55 Upper QG2 THR 46 - QG2 VAL 47 4.26 10 0.19 0.93 + ++++*+++ + # peak 3886 # SUP 3.85 Upper HE3 LYS+ 20 - QD PHE 21 4.31 15 0.25 0.58 +++++ + +++* +++ + + # peak 300 # SUP 3.93 Upper QD PHE 21 - HB3 ARG+ 22 4.44 18 0.34 0.79 ++* +++++++++++ ++++ # peak 302 # SUP 1.84 HG13 ILE 19 - QD PHE 21 # SUP 0.93 QD PHE 21 - HB3 MET 97 # SUP 0.02 Upper QE PHE 34 - QG2 THR 38 4.49 8 0.11 0.45 + +*+ + + + + # peak 314 # SUP 1.81 HD3 LYS+ 20 - QE PHE 34 # SUP 1.01 QE PHE 34 - QG2 THR 39 # SUP 0.21 Upper QD2 LEU 74 - QE TYR 83 4.98 10 0.22 0.67 +++ ++ ++ +*+ # peak 548 # SUP 2.19 Upper QD TYR 83 - HG3 ARG+ 84 4.61 6 0.09 0.38 ++ + +* + # peak 551 # SUP 3.14 HB3 LYS+ 81 - QD TYR 83 # SUP 1.34 HB3 LYS+ 66 - QD TYR 83 # SUP 0.94 Upper QD2 LEU 74 - QD TYR 83 4.93 11 0.18 0.50 + ++* ++ ++ +++ # peak 553 # SUP 2.00 Upper QD PHE 34 - QD1 LEU 43 4.73 18 0.53 1.37 + +++++*++++ +++++++ # peak 564 # SUP 0.75 Upper HB3 SER 49 - HN GLN 102 4.70 17 0.34 0.88 ++++ + +++ +*+++++++ # peak 45 # SUP 1.50 HA SER 49 - HN GLN 102 # SUP 2.16 Upper HN ALA 103 - HB VAL 105 5.02 8 0.12 0.30 + * ++++ ++ # peak 62 # SUP 0.71 HN ALA 103 - HG2 PRO 104 # SUP 1.04 Upper HN MET 97 - HA HIS+ 98 4.16 20 0.78 0.85 ++++++++++++++*+++++ # peak 71 # SUP 1.35 Upper QD1 ILE 19 - HN LYS+ 20 4.13 8 0.10 0.34 + + *+ + +++ # peak 126 # SUP 4.46 HG12 ILE 19 - HN LYS+ 20 # SUP 4.99 Upper HG2 LYS+ 32 - HN ALA 33 4.78 11 0.11 0.22 + ++ + + +*+ +++ # peak 146 # SUP 3.49 Upper HB ILE 19 - HN THR 96 4.55 15 0.16 0.58 +++ ++++ +++ ++ +*+ # peak 162 # SUP 4.58 HG LEU 17 - HN THR 96 # SUP 1.71 Upper HB2 GLU- 18 - HN THR 96 5.21 18 0.29 0.73 +*++++++++ ++++++ ++ # peak 168 # SUP 2.79 HB3 PRO 31 - HN THR 96 # SUP 0.75 Upper HN THR 96 - HB3 MET 97 5.12 20 0.53 0.73 +++++++*++++++++++++ # peak 191 # SUP 2.86 Upper HN GLU- 18 - HN THR 96 5.25 20 0.43 0.75 ++++++++++++++*+++++ # peak 192 # SUP 5.33 Upper HB3 LYS+ 20 - HN THR 96 4.34 20 0.56 0.95 ++++++++++++++++++*+ # peak 212 # SUP 3.14 HB3 LEU 17 - HN THR 96 # SUP 1.61 Upper HN GLU- 56 - HA1 GLY 58 4.43 7 0.10 0.42 + *+ + + + + # peak 228 # SUP 1.07 HN GLU- 56 - HG2 PRO 112 # SUP 1.24 Upper HN GLU- 18 - HB THR 39 4.55 20 0.76 1.28 +*++++++++++++++++++ # peak 244 # SUP 3.25 Upper HN LEU 67 - HB2 LEU 74 4.50 9 0.24 0.90 ++ ++ +++* + # peak 275 # SUP 1.28 Upper HN LYS+ 78 - HG3 LYS+ 78 4.29 16 0.23 0.64 + ++++ ++*+ +++++++ # peak 301 # SUP 3.34 Upper HN LYS+ 78 - HG2 LYS+ 78 4.51 8 0.12 0.38 ++ ++* + ++ # peak 303 # SUP 4.34 Upper HB2 LEU 74 - HN CYS 121 4.58 9 0.13 0.71 + + ++++ +* + # peak 366 # SUP 2.31 HB2 LEU 74 - HN VAL 122 # SUP 2.17 Upper HG3 ARG+ 53 - HN LYS+ 55 3.83 18 0.35 0.51 ++++++*+ +++ +++++++ # peak 413 # SUP 1.43 Upper HN LYS+ 55 - HA1 GLY 58 4.66 7 0.08 0.57 +++ * ++ + # peak 418 # SUP 1.23 HN LYS+ 55 - HG2 PRO 112 # SUP 0.91 Upper QG2 THR 39 - HN VAL 94 4.11 16 0.29 0.80 +++++++ + ++++* +++ # peak 506 # SUP 0.70 HB3 LEU 17 - HN VAL 94 # SUP 1.38 Upper HB3 GLU- 18 - HN VAL 94 5.11 6 0.08 0.38 *+ + ++ + # peak 524 # SUP 3.20 Upper HA LYS+ 20 - HN LYS+ 32 4.58 17 0.26 0.59 + +++++++ ++++*++++ # peak 530 # SUP 0.64 HA2 GLY 30 - HN LYS+ 32 # SUP 1.84 Upper HB2 GLU- 18 - HN VAL 94 3.98 11 0.25 0.70 +++ + +++ +*+ + # peak 554 # SUP 4.11 HN VAL 105 - HB3 GLU- 107 # SUP 0.33 Upper HN HIS+ 14 - HA ASN 15 4.47 19 0.36 0.61 ++++++++++++++++++ * # peak 642 # SUP 2.09 Upper HN ASN 119 - HA LYS+ 120 3.83 12 0.14 0.46 + + ++ ++*++ ++ + # peak 695 # SUP 2.46 Upper HB3 LEU 43 - HN LYS+ 44 4.34 8 0.08 0.18 + + ++ + + +* # peak 778 # SUP 5.22 Upper QG2 VAL 40 - HN LYS+ 44 4.69 6 0.12 0.49 ++ * + + + # peak 781 # SUP 2.32 HN LYS+ 44 - QG1 VAL 47 # SUP 0.42 Upper HB3 PRO 52 - HN GLU- 54 4.10 9 0.11 0.34 +++ + ++ * ++ # peak 854 # SUP 2.24 HN GLU- 54 - HA1 GLY 58 # SUP 0.75 HN GLU- 54 - HG2 GLU- 56 # SUP 0.58 HN GLU- 54 - HG3 GLU- 56 # SUP 0.34 Upper HN THR 38 - QG2 VAL 40 4.60 18 0.38 0.72 + +++++++ +*++++++++ # peak 864 # SUP 1.59 Upper QG1 VAL 62 - HN GLU- 64 4.87 9 0.10 0.41 + ++*++ + + + # peak 894 # SUP 2.28 QG2 ILE 48 - HN GLU- 64 # SUP 0.34 Upper HN SER 41 - HA ALA 42 4.46 20 0.64 0.84 *+++++++++++++++++++ # peak 934 # SUP 2.31 Upper HN GLY 114 - HA VAL 122 4.27 14 0.23 0.52 ++++++ +++*+ +++ # peak 1010 # SUP 1.51 HA PRO 59 - HN GLY 114 # SUP 0.09 Upper HE1 TRP 51 - HA1 GLY 58 4.88 11 0.19 0.52 +++ + + +++++ * # peak 1115 # SUP 0.81 HE1 TRP 51 - HG2 GLU- 56 # SUP 0.79 HE1 TRP 51 - HG3 GLU- 56 # SUP 0.85 HE1 TRP 51 - HB3 PRO 52 # SUP 1.13 HB2 GLU- 50 - HE1 TRP 51 # SUP 1.17 Upper HN ILE 68 - HA SER 69 4.74 10 0.15 0.39 +++++ * + +++ # peak 1157 # SUP 2.82 Upper HA GLU- 12 - HN ASN 15 5.50 6 0.05 0.18 + *+ + ++ # peak 1199 # SUP 2.00 Upper HG2 GLU- 18 - HN THR 96 5.50 6 0.11 0.71 ++ *+ + + # peak 1212 # SUP 3.13 HB VAL 94 - HN THR 96 # SUP 2.46 Angle PHI ILE 19 239.00 273.00 8 4.57 14.29 + ++ + *+ ++ Angle PSI LYS+ 20 128.00 162.00 13 6.58 23.47 ++ ++*+ +++ +++ + Angle PSI ILE 29 109.00 149.00 10 4.89 10.28 + ++* ++++++ Angle PSI PRO 31 128.00 150.00 13 8.99 27.40 + ++ +++* ++ +++ + Angle PSI LYS+ 32 137.00 157.00 13 7.31 13.20 + + + +++ + +++ *+ + Angle PHI ALA 33 246.00 278.00 14 6.73 11.60 +++ + +++ + ++ *+++ Angle PHI THR 38 261.00 293.00 6 4.63 16.24 ++ *+ + + Angle PHI VAL 40 282.00 302.00 15 16.09 31.83 ++++ +++ ++++* +++ Angle PSI VAL 40 319.00 339.00 7 3.43 11.75 + * + +++ + Angle PHI SER 41 281.00 301.00 6 3.70 14.27 + ++ + * + Angle PSI SER 41 309.00 329.00 6 2.96 16.58 +++ + + * Angle PHI ALA 42 282.00 302.00 11 4.84 13.44 + ++++++ ++ +* Angle PSI ALA 42 314.00 334.00 6 3.09 9.72 + + + ++* Angle PHI LEU 43 283.00 303.00 11 6.19 16.19 + ++* +++ + + ++ Angle PHI LYS+ 44 263.00 301.00 7 4.05 14.52 ++* + ++ + Angle PSI LYS+ 44 314.00 10.00 6 3.50 13.08 + *+ +++ Angle PHI VAL 47 286.00 306.00 7 4.08 8.46 + +* + ++ + Angle PSI ILE 48 308.00 328.00 9 3.78 7.62 *+++++ ++ + Angle PHI LEU 67 223.00 259.00 8 3.34 9.94 ++++ * + + + Angle PSI LEU 67 135.00 155.00 10 4.72 17.06 + + ++++ + * ++ Angle PHI ILE 68 227.00 253.00 13 8.63 20.54 +*+ ++ + +++++ + + Angle PSI SER 69 110.00 134.00 11 5.24 10.88 +++ + ++++ +*+ Angle PSI ALA 93 109.00 151.00 7 4.48 8.17 ++ * + + + + Angle PHI VAL 94 245.00 279.00 6 2.75 8.64 + +++ + * Angle PSI VAL 94 119.00 147.00 13 8.82 19.47 + ++ ++++ ++++ * + Angle PHI THR 95 219.00 273.00 10 7.28 21.01 ++ + +*++ +++ Angle PHI THR 96 246.00 294.00 13 6.84 19.84 ++++ +++++ ++ *+ Angle PSI THR 96 116.00 146.00 7 4.27 17.30 ++ +++ +* Angle PHI MET 97 248.00 292.00 17 8.26 14.17 +*+ ++++ ++++++++++ Angle PSI HIS+ 98 121.00 149.00 18 7.67 10.95 +++++++*++++++ +++ + Angle PHI ILE 100 227.00 273.00 10 6.35 14.58 ++++ + + + + * + Angle PSI ILE 100 113.00 143.00 17 14.13 25.14 +++ +++ +++++*+ ++++ Angle PHI ILE 101 252.00 274.00 15 6.56 13.70 + +++++ +++ ++*+++ Angle PSI ILE 101 107.00 131.00 13 4.87 10.21 + +++ ++++++ ++ * Angle PSI GLN 102 122.00 152.00 6 3.66 9.51 + *++ + + 212 violated distance constraints. 35 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 3.95 +/- 1.87 A (1.96..8.80 A) Average heavy atom RMSD to mean : 4.38 +/- 1.88 A (2.45..9.26 A)