Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 32.93 141 50.2 1.13 22 25.3 0.42 22 313.8 19.46 2 33.91 151 52.4 1.21 23 25.6 0.46 27 340.8 19.40 3 34.18 146 53.3 1.13 23 25.6 0.48 20 270.8 18.87 4 35.23 154 53.1 1.29 18 24.5 0.51 26 356.1 19.71 5 35.28 151 53.0 1.16 20 25.6 0.38 22 341.3 21.14 6 36.14 161 56.6 1.05 30 28.6 0.35 27 321.9 23.00 7 36.16 144 53.3 1.21 26 27.0 0.61 25 291.4 16.52 8 36.20 153 54.4 1.47 22 26.3 0.38 19 343.2 21.21 9 36.22 155 54.8 1.08 19 27.4 0.39 26 348.7 19.04 10 36.32 157 55.7 1.06 20 25.8 0.42 26 364.6 21.19 11 36.95 147 54.5 1.30 24 27.2 0.61 25 322.8 19.44 12 37.10 157 55.2 1.08 25 26.5 0.51 26 314.6 20.97 13 37.31 157 57.9 0.95 27 28.6 0.47 24 325.8 18.47 14 37.54 155 56.7 1.12 28 28.9 0.51 21 288.7 20.85 15 37.57 145 54.8 1.27 23 26.1 0.39 26 317.6 23.74 16 37.74 153 56.9 1.02 25 27.9 0.51 24 307.3 23.28 17 37.85 149 55.4 1.26 32 27.4 0.55 24 305.6 19.69 18 37.91 137 52.3 1.15 30 29.8 0.52 26 342.7 19.31 19 38.14 153 56.4 0.99 25 27.1 0.46 27 349.2 17.91 20 38.23 153 57.6 1.48 14 27.3 0.44 29 315.9 19.39 Ave 36.45 151 54.7 1.17 24 26.9 0.47 25 324.1 20.13 +/- 1.46 6 1.9 0.14 4 1.3 0.07 3 23.8 1.76 Min 32.93 137 50.2 0.95 14 24.5 0.35 19 270.8 16.52 Max 38.23 161 57.9 1.48 32 29.8 0.61 29 364.6 23.74 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 QD PHE 21 - QG2 VAL 47 3.87 11 0.17 0.78 + ++++ ++ * +++ # peak 12 # SUP 3.44 Upper HG2 LYS+ 78 - HB THR 79 3.95 13 0.20 0.95 + ++ ++++ * ++++ + # peak 19 # SUP 2.58 Upper HB ILE 48 - QG2 VAL 62 3.87 18 0.24 0.45 ++ ++++++++++++++* + # peak 50 # SUP 0.75 Upper HG2 LYS+ 78 - QG2 THR 79 2.84 6 0.06 0.19 + +* + + + # peak 64 # SUP 2.76 Upper QD1 LEU 23 - QG2 VAL 99 2.88 6 0.06 0.32 + + * ++ + # peak 66 # SUP 3.72 Upper HB2 SER 85 - QG2 VAL 87 3.66 10 0.14 0.44 ++ * + +++ ++ + # peak 67 # SUP 1.85 HB2 ARG+ 84 - HB2 SER 85 # SUP 1.26 QG2 VAL 40 - HB2 SER 85 # SUP 0.24 Upper HG3 LYS+ 44 - QG2 VAL 47 3.37 12 0.14 0.50 + + +++*++++ + + # peak 74 # SUP 2.11 QG2 VAL 47 - QG2 ILE 48 # SUP 5.31 Upper QG2 VAL 73 - HN LEU 74 3.44 20 0.44 0.75 *+++++++++++++++++++ # peak 96 # SUP 4.08 Upper QG2 VAL 62 - HN LYS+ 63 3.58 8 0.06 0.27 ++ * +++ + + # peak 100 # SUP 4.60 Upper HA LYS+ 72 - QG2 VAL 73 3.91 15 0.15 0.35 ++++ ++ + +++++*++ # peak 106 # SUP 2.72 Upper HA VAL 73 - QG2 VAL 73 3.05 6 0.04 0.17 * + + + + + # peak 112 # SUP 3.63 Upper HB3 SER 49 - HB ILE 100 3.69 18 0.18 0.34 +*++ ++++++++++++++ # peak 145 # SUP 2.43 Upper QD1 LEU 67 - QD1 LEU 74 3.30 16 0.28 0.63 ++++++ + ++*++++ ++ # peak 150 # SUP 5.68 Upper HN LEU 43 - QD1 LEU 43 4.01 18 0.27 0.40 ++++++++*++++++ ++ + # peak 162 # SUP 6.60 Upper QG2 THR 46 - HN VAL 47 2.92 7 0.09 0.33 + + ++ *++ # peak 165 # SUP 5.34 QE PHE 34 - QG2 THR 46 # SUP 0.75 HZ PHE 34 - QG2 THR 46 # SUP 0.75 QD PHE 34 - QG2 THR 46 # SUP 1.50 Upper HA LEU 43 - QD1 LEU 43 3.20 11 0.23 0.55 +++ +++* ++ + + # peak 196 # SUP 4.42 Upper QG2 THR 38 - QD1 LEU 43 3.40 9 0.11 0.38 + ++ + ++++ * # peak 224 # SUP 0.96 QD1 LEU 43 - HD3 LYS+ 44 # SUP 2.93 Upper QG2 VAL 40 - QD1 LEU 43 3.08 19 0.34 0.78 ++++*++++++++++++++ # peak 260 # SUP 4.39 QD1 LEU 43 - QG1 VAL 47 # SUP 1.25 Upper QG1 VAL 94 - HN THR 95 3.89 19 0.31 0.47 ++++++*++++++ ++++++ # peak 284 # SUP 5.24 Upper HA PRO 104 - QG2 VAL 105 3.27 17 0.22 0.31 *++++++++ +++++++ + # peak 328 # SUP 1.84 HA PRO 104 - QG1 VAL 105 # SUP 2.46 Upper HA VAL 13 - HN HIS+ 14 3.49 13 0.07 0.12 + ++*++++ ++++ + # peak 363 # SUP 2.13 Upper HB2 SER 49 - HN GLU- 50 3.57 18 0.41 0.55 ++ +*+++++ +++++++++ # peak 364 # SUP 3.55 HB3 SER 49 - HN GLU- 50 # SUP 3.97 Upper HA VAL 13 - HN ASN 15 3.68 20 0.50 0.71 ++++++++*+++++++++++ # peak 366 # SUP 3.04 Upper HG3 PRO 86 - QG2 VAL 87 2.79 12 0.19 0.43 ++ + + * ++ + ++++ # peak 391 # SUP 2.45 Upper HB2 GLU- 18 - QG2 VAL 94 3.17 10 0.14 0.37 ++ ++ + *+ + ++ # peak 392 # SUP 5.92 HB2 GLU- 18 - QG2 THR 96 # SUP 2.43 Upper QG2 VAL 13 - HN ASN 15 3.50 18 0.28 0.51 ++++*++++++++ +++++ # peak 520 # SUP 2.89 Upper HA LYS+ 44 - HB VAL 47 3.96 7 0.08 0.31 + + ++ * + + # peak 569 # SUP 2.21 HA LYS+ 44 - HG2 GLU- 45 # SUP 2.42 Upper HB3 GLN 16 - QB ALA 33 3.46 6 0.08 0.32 *+ + + + + # peak 570 # SUP 1.56 Upper HD3 LYS+ 20 - HA ILE 29 3.62 20 0.68 0.99 ++++++*+++++++++++++ # peak 574 # SUP 0.47 Upper HN THR 39 - QB ALA 42 3.78 8 0.12 0.37 +++ + *++ + # peak 698 # SUP 2.80 Upper HA THR 38 - QB ALA 42 4.02 11 0.15 0.56 +*+ ++ ++ + + ++ # peak 702 # SUP 0.75 HB THR 38 - QB ALA 42 # SUP 1.35 QB ALA 42 - HB3 SER 85 # SUP 0.11 Upper QB ALA 42 - HB2 LEU 43 3.71 13 0.26 0.76 + ++ ++ +++ +++*+ # peak 708 # SUP 3.69 Upper QG2 ILE 101 - HN GLN 102 3.47 20 0.65 0.80 +++++++++++*++++++++ # peak 746 # SUP 4.59 Upper QG2 ILE 68 - HN GLY 71 3.43 8 0.20 0.62 ++ ++ *+++ # peak 749 # SUP 1.50 Upper QG2 ILE 68 - HN LYS+ 72 3.58 6 0.09 0.45 + + * ++ + # peak 751 # SUP 3.20 Upper HB3 SER 49 - QG2 ILE 101 3.77 20 0.45 0.54 +++++++++++++++++*++ # peak 759 # SUP 4.44 HA SER 49 - QG2 ILE 101 # SUP 2.03 Upper QG2 ILE 68 - HA1 GLY 71 3.73 9 0.21 0.69 + *+ + ++++ + # peak 769 # SUP 1.50 Upper HB2 LEU 17 - QG2 ILE 29 3.67 19 0.42 0.69 +++ ++++++++++++++*+ # peak 905 # SUP 0.75 Upper HA PRO 52 - HA ARG+ 53 3.51 20 0.55 0.88 +++++++++++++++*++++ # peak 932 # SUP 2.31 HA LYS+ 63 - HA GLU- 64 # SUP 2.84 Upper QG2 ILE 48 - HN SER 49 3.65 7 0.08 0.30 + ++ * + + + # peak 950 # SUP 7.08 Upper HA GLU- 56 - HN ASN 57 3.05 20 0.24 0.36 +*++++++++++++++++++ # peak 975 # SUP 1.70 Upper QD1 ILE 29 - HA TRP 51 3.43 18 0.36 0.92 ++++++++++++++ ++ +* # peak 980 # SUP 2.57 HA2 GLY 26 - QD1 ILE 29 # SUP 0.11 HA SER 27 - QD1 ILE 29 # SUP 0.82 Upper HB3 LEU 23 - QD1 ILE 29 3.73 18 0.37 0.79 +++++ ++ +++++++*+++ # peak 995 # SUP 0.75 Upper HA GLU- 12 - HN ASN 15 2.84 20 0.25 0.54 +*++++++++++++++++++ # peak 1007 # SUP 1.34 Upper HB THR 39 - HA SER 85 3.50 14 0.23 0.78 + +++ ++ +++++++ * # peak 1012 # SUP 2.25 HB THR 39 - HA ARG+ 84 # SUP 1.44 Upper QD1 LEU 67 - HA GLU- 75 3.57 7 0.08 0.37 + *+ + +++ # peak 1054 # SUP 1.78 QD1 LEU 67 - HA ASN 76 # SUP 0.59 Upper HA GLU- 18 - QG2 THR 96 3.44 13 0.12 0.23 + + +++ ++ ++*++ + # peak 1096 # SUP 0.40 QD1 ILE 68 - HA ASN 76 # SUP 0.54 Upper QD1 ILE 19 - HN MET 97 4.01 16 0.24 0.62 ++ ++++ +++++ ++++* # peak 1106 # SUP 3.30 QD1 ILE 19 - HN THR 96 # SUP 4.22 Upper HA LEU 90 - HN GLY 92 3.36 18 0.21 0.57 ++++++++ +++ ++++++* # peak 1127 # SUP 1.00 Upper QD1 ILE 48 - HN THR 61 3.79 15 0.20 0.36 + *++++ + ++ ++++++ # peak 1129 # SUP 2.53 QD1 ILE 48 - HN GLU- 64 # SUP 0.56 Upper QD1 ILE 48 - HA VAL 62 3.18 6 0.08 0.26 ++ *+ + + # peak 1146 # SUP 2.87 HA ILE 48 - QD1 ILE 48 # SUP 6.31 Upper HA ALA 42 - HG3 GLU- 45 3.97 9 0.11 0.39 +++ *+ + +++ # peak 1147 # SUP 1.50 Upper HB3 SER 49 - QD1 ILE 101 3.69 7 0.08 0.21 + ++ + ++* # peak 1268 # SUP 4.44 HA SER 49 - QD1 ILE 101 # SUP 2.14 Upper QG1 VAL 99 - QD1 ILE 101 3.14 16 0.18 0.38 +++++ ++ +++ +++++ * # peak 1274 # SUP 1.08 Upper QG2 ILE 101 - QD1 ILE 101 2.70 14 0.15 0.30 + + ++ ++++++* +++ # peak 1275 # SUP 6.00 Upper HA ALA 103 - HD3 PRO 104 3.15 6 0.20 0.67 + + + + * + # peak 1320 # SUP 2.19 Upper HA1 GLY 30 - HA PRO 31 3.92 20 0.63 0.72 +++++++*++++++++++++ # peak 1455 # SUP 3.48 Upper HB ILE 19 - HN MET 97 3.82 20 0.42 0.60 ++++++*+++++++++++++ # peak 1513 # SUP 3.03 HB ILE 19 - HN THR 96 # SUP 4.00 Upper HE3 LYS+ 20 - QG2 ILE 29 3.43 6 0.12 0.49 + +++ + * # peak 1668 # SUP 3.20 HE3 LYS+ 20 - QG2 VAL 99 # SUP 2.72 Upper HE2 LYS+ 20 - QG2 THR 96 3.89 8 0.21 0.90 + +* + + + ++ # peak 1670 # SUP 1.45 QD1 ILE 19 - HE2 LYS+ 20 # SUP 2.30 Upper QG2 VAL 40 - HB2 LEU 43 3.74 16 0.25 0.58 ++ +*++++++++ + ++ + # peak 1706 # SUP 2.84 Upper HE3 LYS+ 20 - QG2 THR 96 3.80 20 0.59 1.26 ++++++++++++++++*+++ # peak 1708 # SUP 1.72 Upper QD1 ILE 68 - HB2 LEU 74 3.60 12 0.20 0.46 + ++ + + + ++ +++* # peak 1710 # SUP 3.34 HB2 LEU 43 - HG3 LYS+ 44 # SUP 2.79 QG1 VAL 40 - HB2 LEU 43 # SUP 0.75 Upper HB3 LYS+ 81 - HB3 ASP- 82 3.93 17 0.23 0.47 +++++ +++++ ++++++ * # peak 1740 # SUP 3.44 HB3 ASP- 82 - HG3 ARG+ 84 # SUP 0.62 Upper HE3 LYS+ 20 - HB2 PHE 21 3.92 18 0.47 0.91 + ++++++++++++++ +*+ # peak 1757 # SUP 3.32 Upper HA ASN 15 - HG3 GLU- 18 3.94 8 0.10 0.33 + *+ ++ + ++ # peak 1817 # SUP 1.50 Upper HA ASN 15 - HG2 GLU- 18 3.82 7 0.06 0.18 ++ + * ++ + # peak 1818 # SUP 1.50 Upper HN GLU- 50 - HG3 GLU- 50 3.82 20 0.56 0.73 +++++++++++++++*++++ # peak 1828 # SUP 4.37 Upper HB3 LYS+ 60 - QG2 THR 61 3.54 11 0.23 0.75 ++ + * +++ + + ++ # peak 1919 # SUP 2.88 Upper HB3 LYS+ 66 - QD1 LEU 67 3.93 8 0.07 0.23 + + + +++ +* # peak 1921 # SUP 3.02 HB3 LYS+ 66 - HG12 ILE 68 # SUP 0.77 Upper HN VAL 94 - HB VAL 94 3.40 7 0.05 0.15 * ++ + + ++ # peak 1924 # SUP 4.07 Upper HA LEU 23 - HB VAL 99 3.92 10 0.16 0.61 +++ +* ++ ++ + # peak 1927 # SUP 1.49 HA ASN 15 - HG2 GLN 16 # SUP 1.69 HA ASN 15 - HG3 GLN 16 # SUP 2.76 Upper HB VAL 13 - HN ASN 15 3.49 19 0.31 0.41 +++++++++ ++++*+++++ # peak 1998 # SUP 2.31 Upper HN LYS+ 63 - HB3 LYS+ 63 3.13 6 0.09 0.52 + + *+ + + # peak 2030 # SUP 3.97 Upper HB2 GLU- 75 - HB3 PRO 86 2.40 15 0.26 0.59 ++++++++ +++ + ++ * # peak 2089 # SUP 0.42 HB2 GLU- 75 - HB2 PRO 86 # SUP 0.75 Upper HN VAL 73 - HB VAL 73 3.28 15 0.18 0.34 + +++ + +++++++*++ # peak 2102 # SUP 3.29 Upper HB3 LEU 67 - HB3 GLU- 75 3.95 14 0.24 0.62 ++ + ++ ++ +*+++ ++ # peak 2116 # SUP 2.75 Upper HA ASN 15 - HB3 GLU- 18 3.99 16 0.24 0.55 ++++++++++* ++ + + + # peak 2121 # SUP 1.50 Upper HB3 GLU- 18 - HA VAL 94 3.76 10 0.29 0.86 +++ ++ +* + + + # peak 2124 # SUP 2.96 HB3 GLU- 18 - HA ALA 93 # SUP 1.21 Upper QD1 ILE 68 - HB3 GLU- 75 4.00 15 0.18 0.39 ++* +++++++ + ++ ++ # peak 2136 # SUP 2.56 HG LEU 74 - HB3 GLU- 75 # SUP 3.20 QG2 ILE 68 - HB3 GLU- 75 # SUP 0.98 Upper HB2 GLN 16 - HN ALA 33 3.93 8 0.09 0.49 +++ * + ++ + # peak 2138 # SUP 2.96 Upper HB3 HIS+ 14 - HA ASN 15 3.57 20 0.61 0.64 ++++++++++++++*+++++ # peak 2177 # SUP 1.46 Upper HG3 GLU- 45 - HB2 GLU- 50 3.73 19 0.41 0.64 ++++ ++++++++*++++++ # peak 2315 # SUP 3.03 HB2 GLU- 50 - HA1 GLY 58 # SUP 0.71 Upper HB ILE 48 - HB3 GLU- 50 3.11 20 0.63 0.97 +++++++++++++++*++++ # peak 2340 # SUP 1.09 Upper HG12 ILE 19 - HB THR 95 3.71 9 0.07 0.20 +++ ++ ++ + * # peak 2414 # SUP 3.09 QG2 VAL 94 - HB THR 95 # SUP 4.22 QD1 ILE 19 - HB THR 95 # SUP 1.86 Upper HA LYS+ 60 - HD3 LYS+ 60 3.45 11 0.39 0.92 + + + + + +++ *++ # peak 2445 # SUP 3.90 HD3 LYS+ 60 - HB THR 61 # SUP 2.17 Upper HD3 LYS+ 60 - HG2 GLU- 64 4.02 8 0.12 0.53 ++ + + * +++ # peak 2464 # SUP 0.92 HD3 LYS+ 60 - HG3 GLU- 64 # SUP 0.96 HA1 GLY 58 - HD3 LYS+ 60 # SUP 0.76 HD3 LYS+ 60 - HG2 GLN 102 # SUP 0.02 Upper HG3 PRO 59 - HD3 LYS+ 60 3.37 18 0.31 0.71 ++ +++++++ +*+++++++ # peak 2477 # SUP 3.47 Upper HB THR 38 - QG2 VAL 87 3.72 19 0.26 0.79 ++++++++ +++++*+++++ # peak 2479 # SUP 0.61 HB THR 38 - QG2 VAL 40 # SUP 1.56 Upper QG2 ILE 48 - HD3 LYS+ 60 3.84 18 0.51 1.01 ++++++*+ +++++++ +++ # peak 2481 # SUP 1.49 Upper HN LEU 23 - HG LEU 23 3.93 6 0.08 0.38 *+ + ++ + # peak 2483 # SUP 4.43 Upper HB3 LYS+ 66 - QD2 LEU 67 3.66 16 0.27 0.52 ++++++++ +++ + ++ *+ # peak 2522 # SUP 3.21 QD2 LEU 67 - HB ILE 68 # SUP 3.16 QD2 LEU 67 - HG3 ARG+ 84 # SUP 0.73 Upper HN LEU 74 - HG LEU 74 3.86 8 0.12 0.70 + ++++ + * + # peak 2532 # SUP 6.01 Upper HA PRO 52 - HG3 ARG+ 53 3.96 20 0.51 0.85 +++++++++++*++++++++ # peak 2534 # SUP 3.32 Upper HG LEU 17 - QG2 ILE 29 2.99 13 0.21 0.52 ++++ + +*++ + + ++ # peak 2630 # SUP 0.74 Upper QD1 LEU 67 - HN ILE 68 3.97 12 0.19 0.49 +++ +++ + ++++ * # peak 2651 # SUP 4.72 Upper HA LEU 67 - QD1 LEU 67 3.33 18 0.38 0.72 ++*++++++++++++++ + # peak 2655 # SUP 6.33 Upper HN LEU 43 - HG LEU 43 3.89 15 0.21 0.60 ++++ ++ ++ +++ ++* + # peak 2669 # SUP 5.35 Upper QG2 VAL 40 - HG LEU 43 3.47 15 0.23 0.62 +++ + +++ +++ ++*++ # peak 2682 # SUP 4.37 HG LEU 43 - QG1 VAL 47 # SUP 0.71 Upper QG1 VAL 62 - HG3 LYS+ 63 3.88 9 0.12 0.46 * ++++ + ++ + # peak 2706 # SUP 1.44 QG2 ILE 48 - HG3 LYS+ 63 # SUP 0.29 Upper HD3 PRO 59 - HG3 LYS+ 60 3.46 11 0.12 0.35 * + ++++ ++ + ++ # peak 2718 # SUP 2.39 HA PRO 59 - HG3 LYS+ 60 # SUP 3.68 Upper HG3 PRO 59 - HG3 LYS+ 60 2.58 19 0.27 0.54 ++++++++*++ ++++++++ # peak 2776 # SUP 4.22 Upper QD1 ILE 48 - HA VAL 62 3.52 6 0.08 0.39 + ++ + *+ # peak 2813 # SUP 2.87 Upper HA LEU 17 - QD1 LEU 17 3.22 7 0.08 0.31 + ++ * + + + # peak 2827 # SUP 4.89 Upper QD2 LEU 23 - HN ILE 29 3.79 15 0.28 0.69 ++++*++++ ++ + ++ + # peak 2865 # SUP 1.27 Upper HN ARG+ 22 - QG2 VAL 99 3.76 6 0.07 0.33 + + ++ +* # peak 2967 # SUP 4.96 HN PHE 21 - QG2 VAL 99 # SUP 3.52 Upper HB3 ARG+ 22 - QG2 VAL 99 3.79 17 0.34 0.71 +++++* +++ ++++++++ # peak 2996 # SUP 5.66 QG2 VAL 99 - HB ILE 100 # SUP 2.73 Upper HA LEU 67 - QD1 LEU 67 3.43 6 0.08 0.44 +* + ++ + # peak 3174 # SUP 6.33 HA LEU 67 - HG12 ILE 68 # SUP 4.70 Upper QD1 ILE 19 - HB THR 95 4.26 16 0.25 0.66 +++++ +++++++ * +++ # peak 3308 # SUP 1.86 Upper HB3 LEU 67 - QD2 LEU 74 4.32 8 0.13 0.73 * ++ + + + + + # peak 3323 # SUP 3.86 Upper HG3 LYS+ 20 - HB2 ASP- 28 4.48 7 0.10 0.31 + + + + + * + # peak 3328 # SUP 2.00 Upper HG3 LYS+ 20 - HB3 ASP- 28 4.74 6 0.08 0.38 + + + + * + # peak 3330 # SUP 2.00 Upper HE3 LYS+ 20 - QD1 LEU 23 4.53 16 0.36 0.76 + ++ ++ +++++*++ +++ # peak 3375 # SUP 2.27 QD1 LEU 23 - HA1 GLY 58 # SUP 0.51 Upper QD1 LEU 23 - HB2 HIS+ 98 4.78 17 0.28 0.52 ++++ ++ ++*++++ ++++ # peak 3379 # SUP 2.89 QD1 LEU 23 - HA1 GLY 58 # SUP 0.51 Upper QD2 LEU 23 - HB VAL 99 4.42 11 0.16 0.40 +++++ + + + *+ + # peak 3392 # SUP 1.29 Upper HE3 LYS+ 20 - QD2 LEU 23 4.47 17 0.47 1.15 +++++ +++ ++ ++++*++ # peak 3393 # SUP 0.75 QD2 LEU 23 - HA1 GLY 58 # SUP 0.68 Upper QD2 LEU 23 - HZ2 TRP 51 4.22 15 0.25 0.79 + ++++++ + ++++++ * # peak 3399 # SUP 3.50 Upper QD2 LEU 23 - HH2 TRP 51 4.18 6 0.11 0.77 + ++ + + * # peak 3400 # SUP 4.58 QD2 LEU 23 - HN TRP 51 # SUP 3.59 Upper HA VAL 40 - HG LEU 43 4.10 8 0.07 0.28 + + ++ + * + + # peak 3436 # SUP 5.14 Upper HA VAL 73 - QD2 LEU 74 4.54 6 0.09 0.58 ++ + * + + # peak 3438 # SUP 3.56 Upper HA1 GLY 30 - HG2 LYS+ 32 4.50 10 0.12 0.50 *+ ++ + +++ ++ # peak 3457 # SUP 1.14 Upper QD2 LEU 67 - QD TYR 83 4.33 14 0.27 0.63 +++++ *+ +++ + +++ # peak 3484 # SUP 1.37 Upper HG12 ILE 68 - HA VAL 73 4.24 6 0.09 0.42 ++++ * + # peak 3487 # SUP 4.94 Upper HN ILE 68 - HG13 ILE 68 4.07 12 0.18 0.49 + + +++ ++ +++*+ # peak 3489 # SUP 6.56 Upper HG LEU 17 - HN GLU- 18 4.39 8 0.16 0.53 + *+ +++ + + # peak 3499 # SUP 6.12 Upper HB2 HIS+ 98 - QG2 ILE 101 4.64 20 0.37 0.56 +++++++++++++++*++++ # peak 3539 # SUP 1.54 Upper HB3 HIS+ 98 - QG2 ILE 101 5.03 20 0.33 0.53 +++++*++++++++++++++ # peak 3543 # SUP 0.99 Upper HA SER 49 - HB2 GLU- 50 4.50 20 0.66 0.91 ++++++++++++*+++++++ # peak 3561 # SUP 2.63 HB3 SER 49 - HB2 GLU- 50 # SUP 2.42 HB2 GLU- 50 - HA PRO 59 # SUP 0.26 Upper HB THR 38 - HN THR 39 4.29 8 0.09 0.29 ++ + *+ ++ + # peak 3563 # SUP 3.83 Upper HG3 GLN 16 - HN ALA 33 4.26 12 0.18 0.54 + ++ *+ ++++++ + # peak 3615 # SUP 1.59 Upper QG2 ILE 19 - HG3 MET 97 4.19 6 0.07 0.23 + + + ++* # peak 3623 # SUP 1.38 Upper HB3 LYS+ 20 - HA MET 97 4.30 20 0.74 1.47 +++++++*++++++++++++ # peak 3635 # SUP 1.30 HB3 LYS+ 20 - HA HIS+ 98 # SUP 0.41 Upper HB3 LYS+ 20 - HB ILE 29 4.16 20 0.88 1.48 +++++++++++++++++++* # peak 3637 # SUP 2.04 Upper HA2 GLY 30 - HB3 PRO 31 4.43 20 0.43 0.53 ++++++++*+++++++++++ # peak 3656 # SUP 1.92 HA VAL 99 - HB ILE 101 # SUP 0.54 Upper QE PHE 21 - HB2 LEU 43 4.90 19 0.58 0.94 +++++++++++++*++++ + # peak 3696 # SUP 4.43 Upper HZ PHE 21 - HB2 LEU 43 4.67 15 0.20 0.73 ++ +++ ++ ++*+++++ # peak 3697 # SUP 2.96 QD PHE 21 - HB2 LEU 43 # SUP 2.32 Upper HA LYS+ 78 - HB3 ASP- 82 4.31 20 0.35 0.70 +++++++++*++++++++++ # peak 3722 # SUP 1.50 Upper HN ILE 101 - QD1 ILE 101 4.40 13 0.10 0.16 + *+ ++ + +++++ + + # peak 3777 # SUP 6.52 Upper HA ASN 57 - HN GLY 58 3.47 9 0.08 0.18 + + ++ +++ *+ # peak 3781 # SUP 2.28 Upper HB3 SER 49 - QD1 ILE 100 4.34 19 0.28 0.37 ++*+++++ +++++++++++ # peak 3783 # SUP 3.14 Upper QD1 ILE 19 - HB3 PHE 34 4.48 15 0.19 0.39 ++++ + ++*+++ ++++ # peak 3792 # SUP 2.37 Upper QD1 ILE 19 - HB2 PHE 34 4.43 9 0.17 0.68 + ++ +* + + ++ # peak 3793 # SUP 2.39 QD1 ILE 19 - HE2 LYS+ 20 # SUP 2.30 Upper HB ILE 68 - QD1 ILE 68 2.91 14 0.20 0.31 +* ++++++ + ++ + ++ # peak 3797 # SUP 4.76 Upper HB3 ASP- 28 - QD1 ILE 29 4.39 18 0.34 0.84 ++++*+++++++ +++++ + # peak 3799 # SUP 3.28 Upper QD1 ILE 29 - HH2 TRP 51 4.48 16 0.33 0.96 +*++ ++ +++ +++++++ # peak 3801 # SUP 2.08 QD1 ILE 29 - HN TRP 51 # SUP 2.69 Upper QD1 ILE 29 - HZ3 TRP 51 4.80 11 0.20 0.63 +++++ +* + + + + # peak 3803 # SUP 2.05 Upper QG2 ILE 19 - HB THR 95 4.59 8 0.09 0.30 +++ + +* + + # peak 3809 # SUP 3.51 Upper QG2 VAL 87 - HB2 SER 88 3.12 11 0.13 0.35 +++++ + *++ + + # peak 3822 # SUP 2.54 Upper HA GLU- 18 - QG2 THR 96 3.43 16 0.17 0.33 +*+ ++++++ +++++ ++ # peak 3824 # SUP 0.40 Upper HB2 PHE 34 - QD1 LEU 43 4.78 17 0.31 0.85 ++ +++ +++++++* ++++ # peak 3831 # SUP 1.50 Upper QG2 THR 46 - HB2 GLU- 50 3.53 9 0.12 0.39 + + + + ++* ++ # peak 3846 # SUP 4.01 Upper QG2 THR 95 - HB3 MET 97 3.21 13 0.14 0.37 +++++++++* ++ + # peak 3847 # SUP 1.26 HG13 ILE 19 - QG2 THR 95 # SUP 1.16 Upper HB2 GLU- 18 - QG1 VAL 94 3.02 8 0.16 0.65 + +++ *+ + + # peak 3849 # SUP 6.02 Upper QG1 VAL 94 - HB THR 95 3.57 9 0.15 0.47 + *++ ++ + + + # peak 3850 # SUP 3.78 HA1 GLY 92 - QG1 VAL 94 # SUP 0.34 Upper HB2 GLU- 18 - QG2 VAL 94 3.50 7 0.07 0.21 + ++ *+ + + # peak 3854 # SUP 5.92 Upper HB2 LEU 43 - QG2 VAL 47 3.92 16 0.22 0.60 ++++*+++ +++ +++ + + # peak 3866 # SUP 0.70 Upper HB3 SER 49 - HA ILE 100 3.92 20 0.43 0.57 ++*+++++++++++++++++ # peak 3882 # SUP 2.75 HB3 SER 49 - HA GLN 102 # SUP 1.66 Upper QG2 THR 46 - QG2 VAL 47 4.28 6 0.09 0.40 +++ + +* # peak 3886 # SUP 3.85 Upper HA VAL 80 - QD TYR 83 3.99 10 0.18 0.47 + + +* +++ ++ + # peak 256 # SUP 0.75 Upper HE3 LYS+ 20 - QD PHE 21 4.02 13 0.28 0.77 ++ +++++ *+++ ++ # peak 300 # SUP 3.87 Upper QD PHE 21 - HB3 ARG+ 22 4.14 20 0.52 0.82 +++++++++++++++++++* # peak 302 # SUP 1.84 HG13 ILE 19 - QD PHE 21 # SUP 0.84 QD PHE 21 - HB ILE 100 # SUP 0.53 QD PHE 21 - HB3 MET 97 # SUP 0.02 Upper HA LEU 74 - QE TYR 83 4.42 12 0.13 0.66 + +++ * + + + ++++ # peak 546 # SUP 1.50 Upper QD TYR 83 - HG3 ARG+ 84 4.30 10 0.19 0.75 + + + * +++ + + + # peak 551 # SUP 3.14 HB3 LYS+ 81 - QD TYR 83 # SUP 1.16 Upper HG LEU 23 - HH2 TRP 51 4.29 7 0.09 0.51 + ++ * + ++ # peak 557 # SUP 1.50 HH2 TRP 51 - HG12 ILE 101 # SUP 0.75 Upper HA SER 69 - HN LEU 74 4.80 20 0.42 0.96 *+++++++++++++++++++ # peak 37 # SUP 2.16 Upper HB3 SER 49 - HN GLN 102 4.59 17 0.22 0.47 + ++++*++ +++++ ++++ # peak 45 # SUP 1.86 HA SER 49 - HN GLN 102 # SUP 1.97 Upper HG12 ILE 19 - HN LYS+ 20 4.03 20 0.27 0.41 ++++++++++++++++++*+ # peak 126 # SUP 4.30 QD1 ILE 19 - HN LYS+ 20 # SUP 4.98 Upper HG2 LYS+ 32 - HN ALA 33 4.66 11 0.15 0.53 ++ ++ + ++*+++ # peak 146 # SUP 3.56 Upper HB2 GLU- 18 - HN THR 96 5.09 10 0.19 0.61 + ++ + ++ * +++ # peak 168 # SUP 3.95 Upper HN GLU- 50 - HN TRP 51 3.89 11 0.10 0.26 ++++ + ++ ++ +* # peak 172 # SUP 3.94 Upper HN THR 96 - HB3 MET 97 5.00 20 0.54 0.80 ++++*+++++++++++++++ # peak 191 # SUP 2.96 Upper HB2 LEU 17 - HN GLU- 18 4.31 11 0.11 0.28 ++ + ++ *+ + + + + # peak 200 # SUP 6.09 Upper HB3 LYS+ 20 - HN THR 96 4.24 20 0.84 1.21 ++++++*+++++++++++++ # peak 212 # SUP 2.66 Upper HN GLU- 56 - HA1 GLY 58 4.33 19 0.34 0.63 ++++++++++* ++++++++ # peak 228 # SUP 1.12 Upper HN LEU 67 - HB2 LEU 74 4.39 13 0.33 0.86 + ++ ++ *+ ++++++ # peak 275 # SUP 1.78 Upper HN LYS+ 78 - HG3 LYS+ 78 4.19 13 0.25 0.49 + * + +++ ++++++ + # peak 301 # SUP 3.34 Upper HN LYS+ 78 - HG2 LYS+ 78 4.40 7 0.09 0.27 + ++ * ++ + # peak 303 # SUP 4.36 Upper HG3 ARG+ 53 - HN LYS+ 55 3.74 6 0.10 0.55 + + + +* + # peak 413 # SUP 1.42 Upper HB3 GLU- 18 - HN VAL 94 3.76 16 0.39 0.66 + ++*+++ +++ ++++ ++ # peak 510 # SUP 3.10 Upper HN LYS+ 32 - HA ALA 33 3.81 20 0.68 0.91 +++++++++*++++++++++ # peak 526 # SUP 1.43 Upper HB2 GLU- 18 - HN VAL 94 3.89 13 0.23 0.67 + +++*++ +++ + + + # peak 554 # SUP 4.46 Upper HB THR 39 - HN SER 85 4.41 7 0.11 0.40 *+ + + ++ + # peak 585 # SUP 4.21 Upper HN HIS+ 14 - HA ASN 15 4.36 20 0.41 0.75 ++++++++++*+++++++++ # peak 642 # SUP 2.09 Upper HA GLU- 12 - HN HIS+ 14 4.41 6 0.06 0.16 + + + ++* # peak 644 # SUP 0.76 Upper HG12 ILE 68 - HN SER 69 4.38 11 0.11 0.35 ++ + +* + ++++ + # peak 668 # SUP 4.78 QD1 LEU 67 - HN SER 69 # SUP 1.00 Upper HB ILE 48 - HN GLU- 50 4.01 6 0.07 0.23 + + ++ * + # peak 727 # SUP 2.35 Upper HB3 LEU 43 - HN LYS+ 44 4.23 17 0.22 0.32 ++ +++++++++++* ++ + # peak 778 # SUP 5.15 Upper HN ASP- 36 - HN ALA 37 4.44 7 0.08 0.23 ++ + +*+ + # peak 838 # SUP 4.62 Upper HB3 PRO 52 - HN GLU- 54 4.00 6 0.18 0.91 * + + + + + # peak 854 # SUP 2.24 HN GLU- 54 - HG3 GLU- 56 # SUP 0.34 HN GLU- 54 - HA1 GLY 58 # SUP 0.75 HN GLU- 54 - HG2 GLU- 56 # SUP 0.91 Upper HN THR 38 - QG2 VAL 87 4.49 8 0.16 0.51 + + +++* ++ # peak 864 # SUP 0.65 HN THR 38 - QG2 VAL 40 # SUP 1.63 Upper HN TYR 83 - HN ARG+ 84 3.61 10 0.16 0.57 ++ + +++++ * + # peak 876 # SUP 3.10 Upper HN TYR 83 - QD TYR 83 4.01 7 0.08 0.29 * + ++ + + + # peak 879 # SUP 5.60 Upper HN GLY 30 - HN LYS+ 32 5.38 17 0.50 0.82 ++++*+++ +++ ++++ ++ # peak 919 # SUP 1.31 Upper HN SER 41 - HA ALA 42 4.36 20 0.71 0.81 +++++++++++++*++++++ # peak 934 # SUP 2.31 Upper HN ASN 57 - HA1 GLY 58 4.21 7 0.09 0.43 + * + ++ + + # peak 941 # SUP 2.20 Upper HN SER 77 - HB2 LYS+ 78 4.86 7 0.11 0.69 * + + + +++ # peak 1002 # SUP 2.81 Upper HN THR 61 - HG3 GLU- 64 4.55 9 0.24 0.85 + ++ + + ++*+ # peak 1039 # SUP 1.94 HB3 GLU- 45 - HN THR 61 # SUP 0.38 Upper HN THR 61 - HG2 GLU- 64 4.89 8 0.15 0.68 + + + +*+++ # peak 1042 # SUP 2.02 HA1 GLY 58 - HN THR 61 # SUP 0.97 Upper HG3 LYS+ 60 - HN THR 61 4.65 6 0.08 0.43 + + + + + * # peak 1043 # SUP 4.01 HG13 ILE 48 - HN THR 61 # SUP 0.75 HG2 PRO 59 - HN THR 61 # SUP 1.30 Upper HE1 TRP 51 - HN GLY 58 4.73 13 0.19 0.50 +*+++ ++ ++ ++ ++ # peak 1066 # SUP 1.10 Upper HE1 TRP 51 - HA1 GLY 58 4.76 15 0.28 0.58 + ++ ++ +++ *++++++ # peak 1115 # SUP 2.15 HE1 TRP 51 - HG3 GLU- 56 # SUP 0.47 HE1 TRP 51 - HB3 PRO 52 # SUP 0.99 Upper HB2 LEU 23 - HE1 TRP 51 4.48 8 0.13 0.57 + + * ++++ + # peak 1116 # SUP 0.49 HE1 TRP 51 - HB3 ARG+ 53 # SUP 0.71 HE1 TRP 51 - HB3 GLU- 56 # SUP 0.47 Upper HE1 TRP 51 - HG3 ARG+ 53 4.33 7 0.15 0.68 *+ ++ ++ + # peak 1117 # SUP 1.67 HB3 LEU 23 - HE1 TRP 51 # SUP 0.75 Upper HG2 GLU- 18 - HN THR 96 5.50 6 0.07 0.30 + + * + ++ # peak 1212 # SUP 1.59 HB VAL 94 - HN THR 96 # SUP 2.34 Upper QG2 THR 61 - HE21 GLN 102 5.50 15 0.21 0.59 +++ + ++ ++*++ ++ ++ # peak 1222 # SUP 0.75 Upper QG2 THR 61 - HE22 GLN 102 5.50 8 0.16 0.71 + + + + * ++ + # peak 1223 # SUP 0.75 Angle PSI LEU 17 116.00 146.00 9 4.55 13.03 +++ +*+ + + + Angle PSI LYS+ 20 128.00 162.00 9 4.79 14.07 +++ + ++ + * + Angle PHI ARG+ 22 225.00 267.00 18 10.90 19.71 +++*+ +++++++++++ ++ Angle PSI ASP- 28 127.00 157.00 13 6.63 13.54 + + * +++++ ++ +++ Angle PHI ILE 29 214.00 268.00 19 8.38 13.40 ++ ++++++*++++++++++ Angle PSI PRO 31 128.00 150.00 20 15.36 23.74 ++++++++++++++*+++++ Angle PSI LYS+ 32 137.00 157.00 7 3.74 9.98 + + *+ ++ + Angle PSI PHE 34 116.00 164.00 7 4.17 11.06 ++ * + ++ + Angle PHI VAL 40 282.00 302.00 9 5.77 11.19 +* +++ ++ ++ Angle PHI ALA 42 282.00 302.00 11 5.65 10.86 + +++ + + *+++ + Angle PHI LYS+ 44 263.00 301.00 10 5.57 14.90 +++ + * +++++ Angle PSI ILE 48 308.00 328.00 7 3.93 12.45 *+ + + + + + Angle PSI TRP 51 110.00 138.00 16 11.47 18.92 +*++ ++ +++ +++++++ Angle PHI ARG+ 53 285.00 305.00 6 4.23 15.34 + + + * + + Angle PSI ARG+ 53 314.00 334.00 16 11.79 19.44 ++ +++++++* +++ +++ Angle PHI GLU- 54 256.00 286.00 16 11.27 21.21 ++ ++++*+++ +++ +++ Angle PSI GLU- 54 331.00 13.00 11 4.24 8.29 ++ * ++ ++ +++ + Angle PHI THR 61 232.00 276.00 9 5.05 13.76 + ++ + + * + + + Angle PHI LYS+ 66 235.00 281.00 7 3.36 8.31 + + * ++ ++ Angle PSI LYS+ 66 118.00 152.00 8 3.72 9.72 + ++ + + +* + Angle PSI LEU 67 135.00 155.00 11 6.31 16.48 + + ++ ++ ++++ * Angle PHI ILE 68 227.00 253.00 6 2.96 11.19 + + *++ + Angle PSI SER 69 110.00 134.00 16 7.44 15.70 + ++++ + +++*++++++ Angle PHI LYS+ 72 235.00 261.00 7 4.23 15.31 + + + ++ + * Angle PSI ARG+ 84 118.00 162.00 13 5.85 12.67 +++*+ ++ +++++ + Angle PHI SER 85 256.00 276.00 12 6.42 14.43 +++++ ++ *++ ++ Angle PSI THR 95 113.00 139.00 9 5.03 12.36 + *++ ++ + + + Angle PSI THR 96 116.00 146.00 10 5.37 12.99 +++ + * ++ ++ + Angle PHI HIS+ 98 248.00 288.00 17 6.83 11.20 ++++*+++ ++++++ + ++ Angle PSI HIS+ 98 121.00 149.00 19 9.03 14.60 +*++ +++++++++++++++ Angle PSI VAL 99 121.00 143.00 17 6.79 11.88 ++++ ++++++ * ++++++ Angle PHI ILE 100 227.00 273.00 11 5.22 10.41 +++++++ *+ + + Angle PSI ILE 100 113.00 143.00 20 19.58 23.28 +++++++++++++++*++++ Angle PSI ILE 101 107.00 131.00 7 3.83 9.67 ++ * + + + + 206 violated distance constraints. 34 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 3.65 +/- 0.45 A (2.81..4.45 A) Average heavy atom RMSD to mean : 4.07 +/- 0.46 A (3.30..4.97 A)