Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 67.73 87 62.7 1.19 52 42.2 0.55 40 684.4 38.81 2 70.19 84 61.9 1.49 60 43.9 0.55 38 646.4 44.48 3 77.33 89 66.5 1.64 62 49.2 0.62 45 725.0 38.20 4 78.45 83 66.1 1.29 61 45.9 0.64 42 738.6 40.85 5 79.42 93 68.6 1.61 66 56.5 0.71 45 703.0 46.77 6 80.60 80 62.7 1.74 86 61.5 0.62 41 642.2 50.92 7 83.38 94 70.1 1.53 52 47.0 0.45 49 808.3 42.21 8 84.70 89 67.2 1.97 50 43.5 0.55 49 840.1 38.54 9 85.18 90 71.8 1.81 65 48.4 0.47 43 715.6 38.47 10 85.26 85 67.0 1.58 67 52.3 0.58 54 855.5 46.80 11 85.37 78 64.8 2.82 71 52.4 0.73 48 734.0 48.73 12 85.85 90 72.2 1.76 61 43.9 0.52 48 808.7 39.15 13 87.05 86 66.5 1.71 51 45.0 0.48 42 844.6 75.17 14 88.91 97 76.8 1.58 59 51.4 0.64 42 673.8 52.70 15 88.95 85 70.0 1.72 65 47.5 0.59 48 712.8 56.66 16 89.48 101 74.6 1.53 86 60.4 0.80 42 664.0 46.87 17 89.86 90 69.4 1.44 77 50.5 0.54 48 785.6 51.75 18 90.56 92 72.4 1.93 75 55.6 0.61 36 671.3 33.84 19 90.94 94 68.6 2.18 82 60.9 0.89 46 773.8 43.36 20 94.37 99 73.7 1.65 92 61.2 0.65 58 807.1 38.62 Ave 84.18 89 68.7 1.71 67 51.0 0.61 45 741.7 45.64 +/- 6.68 6 4.0 0.34 12 6.3 0.11 5 67.3 8.94 Min 67.73 78 61.9 1.19 50 42.2 0.45 36 642.2 33.84 Max 94.37 101 76.8 2.82 92 61.5 0.89 58 855.5 75.17 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.30 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper QD1 LEU 74 - QD TYR 83 5.00 9 0.30 1.08 + + *+++ + ++ # peak 10 # SUP 2.83 Upper QD1 LEU 23 - QG2 VAL 99 4.07 7 0.24 0.90 + ++ ++*+ # peak 78 # SUP 1.92 QG2 VAL 99 - QD1 ILE 101 # SUP 1.46 Upper HA PRO 112 - HB2 LYS+ 113 4.32 6 0.20 0.69 + * + + ++ # peak 143 # SUP 1.37 HG3 GLU- 18 - HA PRO 104 # SUP 0.41 HG3 GLU- 18 - HA PRO 112 # SUP 0.14 HA PRO 104 - HB2 LYS+ 113 # SUP 0.02 Upper QD PHE 21 - QD1 LEU 43 4.60 9 0.27 1.11 +++ + + +++ * # peak 169 # SUP 2.41 HZ PHE 21 - QD1 LEU 43 # SUP 1.39 Upper HN VAL 94 - HA THR 95 3.62 20 1.06 1.27 ++++++++++++++*+++++ # peak 287 # SUP 2.06 HA THR 95 - HN VAL 105 # SUP 1.70 Upper HA VAL 73 - QG2 ILE 101 3.90 8 0.34 1.29 + *+++ + + + # peak 425 # SUP 2.44 HA VAL 73 - HG LEU 74 # SUP 3.76 QG2 ILE 101 - HA LYS+ 110 # SUP 1.31 QD1 ILE 68 - HA VAL 73 # SUP 0.39 Upper QB ALA 33 - QG1 VAL 40 4.35 6 0.14 0.61 ++ * ++ + # peak 579 # SUP 0.71 Upper HA VAL 73 - QG2 ILE 101 4.51 14 0.67 1.74 ++ + * +++ +++++++ # peak 760 # SUP 2.44 Upper HG LEU 74 - QG2 ILE 100 4.09 7 0.22 1.01 *+ ++ + + + # peak 786 # SUP 4.17 Upper QG2 ILE 29 - HB ILE 48 4.61 7 0.30 1.65 +++ ++ + * # peak 905 # SUP 2.29 HG12 ILE 29 - HB ILE 48 # SUP 3.35 QG2 ILE 29 - HB3 GLU- 50 # SUP 0.09 Upper HA ARG+ 53 - HB3 GLU- 54 3.85 19 1.07 1.40 ++++*+++++++++ +++++ # peak 938 # SUP 0.02 HA ARG+ 53 - HB3 GLU- 56 # SUP 0.02 Upper HA2 GLY 26 - QG2 ILE 48 4.35 8 0.28 0.80 +++ + +* ++ # peak 952 # SUP 0.75 HA1 GLY 26 - QG2 ILE 48 # SUP 1.68 QG2 ILE 48 - HA ASN 57 # SUP 0.42 Upper QG2 ILE 48 - HB3 LEU 67 4.36 17 0.82 1.69 +++ +++++++++ *++++ # peak 955 # SUP 0.97 Upper HA GLU- 56 - HA1 GLY 58 4.95 9 0.30 1.17 ++ ++ + *++ + # peak 972 # SUP 2.24 Upper HA LEU 23 - QD1 ILE 29 4.74 9 0.29 0.67 + +* + + +++ + # peak 988 # SUP 1.41 Upper HA SER 85 - HB2 PRO 86 3.81 20 0.55 0.80 +++++++++*++++++++++ # peak 991 # SUP 4.14 HA SER 85 - HB3 PRO 86 # SUP 4.73 HA GLU- 56 - HA1 GLY 58 # SUP 2.24 Upper HA LYS+ 44 - HA1 GLY 58 4.81 14 0.60 1.32 ++++++ + +++*+++ # peak 1091 # SUP 3.97 HA GLU- 18 - HB2 HIS+ 98 # SUP 0.38 Upper HB2 PRO 59 - HA LYS+ 60 3.84 11 0.27 0.58 + ++ + + * +++++ # peak 1101 # SUP 2.60 HA LYS+ 60 - HB2 LYS+ 66 # SUP 0.87 HB3 PRO 59 - HA LYS+ 60 # SUP 2.47 Upper HA LYS+ 44 - QD1 ILE 68 4.95 15 0.45 1.05 ++ +++ ++ ++++ + ++* # peak 1112 # SUP 1.94 QD1 ILE 68 - HA VAL 73 # SUP 0.39 Upper QD1 ILE 68 - HB2 HIS+ 98 4.91 7 0.29 1.15 ++ + * + ++ # peak 1113 # SUP 1.16 HA1 GLY 58 - QD1 ILE 68 # SUP 0.02 Upper QD1 ILE 19 - HB3 MET 97 3.47 6 0.26 1.20 + +* + + + # peak 1114 # SUP 3.09 Upper QD1 ILE 48 - HA THR 61 4.58 9 0.28 0.81 +++* +++ ++ # peak 1132 # SUP 2.22 Upper HA ALA 42 - HG3 GLU- 45 4.99 6 0.17 0.64 + + + * ++ # peak 1147 # SUP 1.95 HA ALA 42 - HG2 GLU- 45 # SUP 2.20 Upper QD1 ILE 101 - HA GLN 102 4.28 6 0.27 1.18 ++++ +* # peak 1262 # SUP 3.02 HA HIS+ 98 - QD1 ILE 101 # SUP 0.90 Upper HG LEU 74 - QD1 ILE 101 4.10 7 0.23 0.89 ++ * + + + + # peak 1273 # SUP 5.71 HB3 LEU 74 - QD1 ILE 101 # SUP 1.10 Upper HD3 PRO 86 - HA THR 96 3.75 15 0.61 1.29 +++++++*+++ ++ + + # peak 1283 # SUP 1.46 HD2 PRO 86 - HA THR 96 # SUP 1.75 HA THR 96 - HD2 PRO 116 # SUP 0.51 Upper HD3 PRO 86 - HA THR 96 3.70 20 0.94 1.68 ++++++++*+++++++++++ # peak 1287 # SUP 1.46 HA THR 96 - HD3 PRO 116 # SUP 0.46 Upper HA LYS+ 44 - HD3 PRO 59 5.01 7 0.28 1.13 * + +++ + + # peak 1359 # SUP 1.53 HA GLU- 45 - HD3 PRO 59 # SUP 0.34 Upper HA2 GLY 26 - HA ILE 48 3.91 13 0.31 0.69 + +++ ++++ + + *+ + # peak 1389 # SUP 2.00 HA1 GLY 26 - HA ILE 48 # SUP 2.57 Upper HB2 LEU 17 - HB3 GLU- 18 3.76 12 0.38 0.98 ++ + + + * ++ + ++ + # peak 1396 # SUP 3.37 HB2 LEU 17 - HB VAL 94 # SUP 0.89 HB2 LEU 17 - HB2 ARG+ 84 # SUP 0.60 Upper HB3 LEU 43 - HB2 LEU 67 5.03 7 0.26 1.00 ++ + + + + * # peak 1697 # SUP 2.00 HB2 LEU 43 - HB2 LEU 67 # SUP 2.41 Upper HB ILE 29 - HB ILE 48 4.42 15 0.48 1.03 ++++++ + +++ + * +++ # peak 1723 # SUP 1.85 HB2 LEU 23 - HB ILE 48 # SUP 0.02 HB ILE 29 - HB3 GLU- 50 # SUP 0.27 Upper HB VAL 62 - HG3 GLU- 64 3.92 16 0.71 1.42 +++++++ ++++*+ +++ # peak 1805 # SUP 0.02 HB2 GLU- 45 - HG3 GLU- 64 # SUP 0.02 HB3 GLU- 45 - HG3 GLU- 64 # SUP 0.02 Upper HA ILE 48 - HG3 GLU- 56 4.84 13 0.39 1.29 ++++ + ++++ +*+ + # peak 1819 # SUP 2.13 HA LYS+ 44 - HG3 GLU- 56 # SUP 0.58 Upper QD1 ILE 19 - HB3 LYS+ 20 4.43 13 0.52 1.43 ++ ++ + *+ ++ + +++ # peak 1849 # SUP 3.81 HG12 ILE 19 - HB3 LYS+ 20 # SUP 3.09 Upper HB3 PRO 31 - HA ILE 68 4.76 11 0.34 0.96 ++++ *+ + ++ + + # peak 1893 # SUP 1.50 Upper HG3 GLU- 18 - HB3 MET 97 4.57 17 0.50 0.92 ++++ +++++++*+++++ # peak 1914 # SUP 1.54 HG3 GLU- 75 - HB3 MET 97 # SUP 0.70 Upper HB2 LYS+ 66 - HG LEU 74 4.44 10 0.36 1.40 + ++ + ++* ++ + # peak 1919 # SUP 1.76 QG2 THR 61 - HB2 LYS+ 66 # SUP 0.34 HB3 LYS+ 72 - HG LEU 74 # SUP 1.42 Upper HN LEU 67 - HB3 LYS+ 72 4.26 9 0.31 1.15 + + + +*+ ++ + # peak 1924 # SUP 0.71 HB3 LYS+ 72 - HN VAL 94 # SUP 1.03 Upper HG LEU 67 - HB3 LYS+ 72 3.91 6 0.27 1.12 + + + ++* # peak 1935 # SUP 0.72 HB3 LYS+ 72 - QG2 VAL 94 # SUP 0.78 QD1 ILE 19 - HB3 LYS+ 72 # SUP 0.42 HB3 LYS+ 72 - QG2 ILE 101 # SUP 0.29 Upper HG2 GLU- 18 - HB2 LYS+ 113 3.42 8 0.30 1.05 + + ++++ * + # peak 1949 # SUP 2.08 HB3 GLN 102 - HG2 MET 126 # SUP 0.38 HG2 PRO 112 - HB2 LYS+ 113 # SUP 1.30 Upper HB VAL 87 - HB2 SER 88 4.36 8 0.25 0.77 + +* + ++ + + # peak 2031 # SUP 2.31 Upper HA1 GLY 58 - HB VAL 62 3.83 6 0.20 0.83 + ++ +* + # peak 2035 # SUP 1.14 HB2 PRO 112 - HB2 ASP- 115 # SUP 0.31 HB3 PRO 112 - HB2 ASP- 115 # SUP 0.35 Upper QB ALA 91 - HB2 PRO 116 4.45 6 0.21 1.20 + + + + + * # peak 2058 # SUP 1.56 Upper HA THR 95 - HB2 PRO 104 4.29 7 0.24 0.68 + * + + + + + # peak 2067 # SUP 2.93 Upper HB3 PRO 86 - HB2 PRO 116 2.98 7 0.20 0.60 +* + ++ + + # peak 2089 # SUP 3.86 HB2 PRO 86 - HB2 PRO 116 # SUP 4.66 Upper HB2 PRO 86 - QG2 VAL 87 3.97 7 0.20 0.82 + + + ++ + * # peak 2101 # SUP 4.57 QD1 LEU 17 - HB2 PRO 86 # SUP 0.75 Upper HA ILE 101 - HB3 GLN 102 4.00 9 0.25 0.56 + ++ ++ +*+ + # peak 2157 # SUP 1.63 HA GLU- 50 - HB3 GLU- 56 # SUP 0.70 HA ILE 100 - HB3 GLN 102 # SUP 0.61 Upper HB3 GLU- 107 - HB2 LYS+ 108 2.40 15 0.53 0.82 + ++ ++++++* +++++ # peak 2222 # SUP 2.33 HB3 GLU- 107 - HB3 GLU- 109 # SUP 0.85 Upper HG3 GLU- 45 - HB2 GLU- 50 4.68 18 0.78 1.67 +++++ +*+++++++++ ++ # peak 2315 # SUP 1.41 HG2 GLU- 45 - HB2 GLU- 50 # SUP 1.43 HB2 GLU- 50 - HA1 GLY 58 # SUP 0.25 Upper HG3 ARG+ 84 - HA SER 85 4.71 14 0.56 1.64 ++++++ +* + +++++ # peak 2535 # SUP 1.06 HG3 ARG+ 84 - HA PRO 104 # SUP 0.02 Upper HG3 PRO 104 - HD2 PRO 112 3.78 15 0.47 1.81 ++++++ +*+ ++++ + + # peak 2538 # SUP 1.18 Upper HB3 GLU- 75 - HG12 ILE 101 4.44 8 0.26 0.81 ++ + + +* ++ # peak 2557 # SUP 4.53 HG12 ILE 101 - HB3 LYS+ 110 # SUP 0.02 Upper HG LEU 17 - HA PRO 104 4.81 8 0.34 1.36 + + ++ * + + + # peak 2617 # SUP 0.90 HG LEU 17 - HA VAL 94 # SUP 0.02 HG LEU 17 - HA PRO 112 # SUP 0.02 Upper HB2 SER 69 - QD2 LEU 74 4.12 10 0.38 1.20 + +++++ + +*+ # peak 2673 # SUP 2.58 Upper QD2 LEU 74 - HB3 GLU- 75 4.26 8 0.33 1.03 + + +++ * ++ # peak 2674 # SUP 3.56 Upper QD2 LEU 74 - HB ILE 100 3.50 7 0.28 1.02 * +++ ++ + # peak 2676 # SUP 1.06 QD2 LEU 74 - HG12 ILE 101 # SUP 1.72 HB2 LEU 67 - QD2 LEU 74 # SUP 0.88 QD2 LEU 74 - HB3 MET 97 # SUP 0.75 Upper HA1 GLY 30 - HG3 PRO 31 4.39 9 0.47 1.46 ++ + +*+ + + + # peak 2696 # SUP 2.78 HG3 PRO 31 - HB3 SER 69 # SUP 0.24 Upper HA LYS+ 44 - HA1 GLY 58 5.50 9 0.33 0.94 + + ++* + ++ + # peak 3307 # SUP 3.97 Upper HA LYS+ 44 - QD1 ILE 68 5.34 7 0.23 0.76 + + + + + +* # peak 3308 # SUP 1.94 Upper HG13 ILE 48 - HB3 LEU 67 4.18 20 0.82 1.49 +*++++++++++++++++++ # peak 3346 # SUP 0.74 HG12 ILE 48 - HB3 LEU 67 # SUP 1.24 HG12 ILE 48 - HG3 LYS+ 55 # SUP 0.17 HG13 ILE 48 - HB3 LYS+ 60 # SUP 0.26 HG13 ILE 48 - HG3 LYS+ 55 # SUP 0.09 Upper QD2 LEU 17 - HG3 ARG+ 84 4.24 14 0.51 1.18 +++ ++++ * ++ ++++ # peak 3427 # SUP 2.29 Upper HG2 PRO 31 - HA ILE 68 5.43 7 0.29 1.54 + + + + + *+ # peak 3432 # SUP 1.50 Upper HA ILE 68 - QD2 LEU 74 5.02 9 0.32 0.87 + +* + +++ + + # peak 3437 # SUP 1.19 Upper HG LEU 74 - HG3 GLU- 75 4.76 11 0.38 0.92 + + ++ + ++*+ ++ # peak 3465 # SUP 4.88 Upper HG LEU 74 - HG12 ILE 100 4.39 6 0.26 0.80 ++++ *+ # peak 3472 # SUP 3.70 Upper HG13 ILE 19 - HN ILE 68 5.11 17 0.80 2.82 ++++++++++*++++ ++ # peak 3489 # SUP 3.03 Upper HB2 GLU- 18 - HA MET 97 5.45 7 0.22 0.76 + *++ +++ # peak 3517 # SUP 1.55 HB2 GLU- 18 - HA LYS+ 113 # SUP 1.34 Upper HB3 LYS+ 20 - HG3 PRO 31 5.22 11 0.40 1.05 ++ + +++ ++++* # peak 3637 # SUP 2.41 HB3 LYS+ 20 - HB ILE 29 # SUP 2.27 Upper HA LYS+ 44 - HG3 GLU- 45 5.09 13 0.50 0.96 +++++ + + ++*+ + + # peak 3645 # SUP 3.64 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.39 HG3 GLU- 45 - HA ILE 48 # SUP 0.45 Upper HG3 GLU- 45 - HG3 GLU- 56 3.53 13 0.40 0.83 *++ + + +++ + +++ + # peak 3647 # SUP 0.57 HG3 GLU- 45 - HA1 GLY 58 # SUP 1.78 HG2 GLU- 45 - HA1 GLY 58 # SUP 2.27 HG2 GLU- 45 - HG3 GLU- 56 # SUP 0.59 Upper QD1 ILE 19 - HB3 PHE 34 5.50 8 0.26 0.61 + ++ ++ *++ # peak 3792 # SUP 0.02 HB3 PHE 34 - QD1 ILE 68 # SUP 0.08 HA1 GLY 58 - QD1 ILE 68 # SUP 0.02 QD1 ILE 19 - HD3 PRO 35 # SUP 0.02 QD1 ILE 19 - HD3 ARG+ 84 # SUP 0.02 Upper HB2 LEU 67 - QD1 ILE 68 3.65 11 0.45 1.14 + + ++ * ++++ + + # peak 3797 # SUP 4.95 QD1 ILE 68 - HB3 MET 97 # SUP 2.90 Upper QD1 ILE 29 - HB2 GLU- 50 5.50 6 0.20 0.99 + ++ + + * # peak 3798 # SUP 0.97 QD1 ILE 29 - HA1 GLY 58 # SUP 0.02 QD1 ILE 29 - HB VAL 99 # SUP 0.02 Upper QG1 VAL 94 - HG3 PRO 112 3.83 7 0.25 0.89 * + + + ++ + # peak 3848 # SUP 2.92 HB3 LYS+ 72 - QG1 VAL 94 # SUP 1.13 QG1 VAL 94 - HD3 LYS+ 117 # SUP 0.23 QG1 VAL 94 - HB2 PRO 104 # SUP 1.13 Upper HB2 LEU 17 - QG2 VAL 94 3.99 6 0.18 0.77 + + * + + + # peak 3853 # SUP 2.12 QB ALA 91 - QG2 VAL 94 # SUP 0.93 Upper QD1 ILE 19 - QD PHE 34 4.10 14 0.47 1.40 ++++ ++++ ++ + + *+ # peak 291 # SUP 0.02 HG12 ILE 19 - QD PHE 34 # SUP 0.02 QD PHE 34 - QG2 VAL 94 # SUP 0.02 Upper QD PHE 21 - HB3 ARG+ 22 4.55 7 0.19 0.72 + ++ *+ + + # peak 302 # SUP 2.59 Upper QG1 VAL 47 - HE3 TRP 51 4.12 9 0.28 1.22 ++ + + + + +* + # peak 380 # SUP 2.20 QG2 VAL 47 - HE3 TRP 51 # SUP 1.83 Upper HB3 SER 77 - QE TYR 83 4.85 6 0.18 0.67 + + + ++ * # peak 546 # SUP 0.67 HA LEU 74 - QE TYR 83 # SUP 2.19 Upper QD TYR 83 - HG3 ARG+ 84 4.72 13 0.39 0.88 + * + ++ + +++++++ # peak 551 # SUP 3.17 Upper HN LYS+ 66 - HB2 LEU 67 4.29 9 0.43 1.93 + ++ + + + + *+ # peak 25 # SUP 0.02 HN LYS+ 66 - HB ILE 100 # SUP 0.02 HG LEU 23 - HN LYS+ 66 # SUP 0.02 Upper HA GLU- 75 - HN GLN 102 4.59 7 0.32 1.21 + ++ * ++ + # peak 45 # SUP 2.72 HN GLN 102 - HA LYS+ 110 # SUP 0.75 HA GLU- 18 - HN GLN 102 # SUP 1.10 Upper HB3 GLN 102 - HN ALA 103 4.05 7 0.20 0.54 + + + + *+ + # peak 59 # SUP 3.37 Upper QD1 ILE 19 - HN MET 97 4.02 14 0.48 1.11 ++ + *+++++++ + + + # peak 69 # SUP 3.93 HG12 ILE 19 - HN MET 97 # SUP 4.29 QG2 VAL 94 - HN MET 97 # SUP 1.54 Upper HN LYS+ 20 - HN MET 97 4.71 11 0.46 2.18 + + ++ + +++ +*+ # peak 73 # SUP 2.10 Upper HN THR 95 - HA2 GLY 114 3.37 14 0.55 1.61 ++ +* ++ ++++++++ # peak 91 # SUP 1.21 HA SER 85 - HN THR 95 # SUP 1.19 HA ARG+ 84 - HN THR 95 # SUP 0.95 Upper HN THR 95 - HG3 PRO 112 4.77 6 0.20 1.18 +++ + * + # peak 98 # SUP 1.80 HN THR 95 - HB2 PRO 104 # SUP 1.33 HB3 LYS+ 72 - HN THR 95 # SUP 1.11 Upper QG2 ILE 19 - HN LYS+ 20 3.98 8 0.24 0.47 + * + ++ ++ + # peak 125 # SUP 4.96 Upper HA ILE 48 - HN TRP 51 3.59 7 0.23 0.71 + + + ++ * + # peak 170 # SUP 2.48 HN TRP 51 - HD2 PRO 52 # SUP 3.08 Upper HA LEU 17 - HN THR 96 4.25 11 0.35 0.80 + + +++* +++ ++ # peak 210 # SUP 3.47 Upper HG2 GLU- 18 - HN THR 96 4.32 10 0.42 1.15 +++ + + + + + +* # peak 211 # SUP 3.99 HB3 ARG+ 84 - HN THR 96 # SUP 0.99 Upper HN ALA 42 - HG LEU 43 3.38 16 0.47 0.98 +++++ +++++++++*+ # peak 233 # SUP 0.81 Upper HN GLU- 18 - HG2 GLU- 18 4.03 7 0.15 0.64 + ++*+ + + # peak 243 # SUP 5.98 Upper HG2 PRO 104 - HN CYS 121 4.41 7 0.27 0.90 + + *++ + + # peak 363 # SUP 0.98 HB3 PRO 104 - HN CYS 121 # SUP 1.00 HG2 PRO 104 - HN VAL 122 # SUP 1.14 HB3 PRO 104 - HN VAL 122 # SUP 0.81 Upper HG2 GLU- 18 - HN LYS+ 113 3.99 7 0.20 0.94 + ++ ++ + * # peak 395 # SUP 0.02 HN GLU- 75 - HB3 GLN 102 # SUP 0.02 HB3 ARG+ 84 - HN LYS+ 113 # SUP 0.02 HN LYS+ 113 - HG3 LYS+ 120 # SUP 0.02 HB3 GLN 102 - HN LYS+ 113 # SUP 0.02 Upper HB2 PHE 21 - HN ILE 29 4.67 6 0.22 0.97 + + +* ++ # peak 505 # SUP 2.45 Upper HN VAL 99 - QD1 ILE 101 5.03 8 0.38 1.72 + ++ + + * + + # peak 541 # SUP 1.13 QD1 LEU 23 - HN VAL 99 # SUP 1.62 Upper HN LYS+ 81 - HG3 ARG+ 84 4.19 12 0.44 1.29 ++++* + + + + +++ # peak 707 # SUP 2.32 Upper HN GLU- 50 - HG3 GLU- 50 3.79 7 0.24 0.77 +* + +++ + # peak 726 # SUP 4.15 Upper HN GLU- 45 - HB THR 46 4.31 6 0.25 0.87 + + + ++* # peak 734 # SUP 3.51 HA SER 77 - HN LYS+ 81 # SUP 0.24 Upper HN GLU- 64 - HN VAL 65 3.82 6 0.15 0.67 + + ++ + * # peak 744 # SUP 3.92 Upper HN GLU- 45 - HB3 LEU 67 4.42 12 0.37 0.92 ++ ++ ++++ * ++ + # peak 752 # SUP 1.10 HG LEU 43 - HN GLU- 45 # SUP 0.87 Upper HN GLU- 45 - QG2 VAL 62 4.19 8 0.37 1.33 + +++++* + # peak 761 # SUP 1.65 HN GLU- 45 - HG12 ILE 68 # SUP 1.10 HN GLU- 45 - HG13 ILE 68 # SUP 1.27 Upper HN SER 88 - HA PRO 116 4.82 8 0.24 0.79 + ++ + ++ *+ # peak 770 # SUP 0.78 HN SER 88 - HA ASP- 115 # SUP 1.20 Upper HN THR 39 - HA VAL 40 4.57 8 0.26 0.63 + + +* ++ ++ # peak 808 # SUP 1.05 Upper HN SER 27 - HA ILE 48 4.65 11 0.37 0.74 +++++ * + +++ + # peak 816 # SUP 1.06 Upper HN GLU- 54 - HG3 GLU- 54 4.00 12 0.24 0.43 +++++* + ++ + ++ # peak 854 # SUP 4.10 HB3 PRO 52 - HN GLU- 54 # SUP 2.00 Upper HN VAL 87 - HB2 SER 88 3.90 7 0.26 0.74 * + ++ ++ + # peak 871 # SUP 3.31 Upper HN GLU- 64 - HA VAL 65 4.48 8 0.21 0.98 ++ +* + + + + # peak 892 # SUP 2.17 HA PRO 59 - HN GLU- 64 # SUP 0.41 HB3 SER 49 - HN GLU- 64 # SUP 0.25 HD3 PRO 59 - HN GLU- 64 # SUP 0.74 HA SER 49 - HN GLU- 64 # SUP 0.40 Upper HN SER 41 - HA ALA 42 4.35 20 0.61 0.81 ++++++++++++*+++++++ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.41 12 0.42 0.81 +* ++++ ++ + +++ # peak 942 # SUP 3.63 Upper HB3 LYS+ 55 - HN ASN 57 4.41 7 0.23 0.87 *+ ++ + ++ # peak 945 # SUP 1.04 Upper HD22 ASN 57 - HA1 GLY 58 4.22 10 0.29 0.75 + + ++*+++ + + # peak 964 # SUP 2.53 Upper HN THR 61 - HG2 GLU- 64 4.55 8 0.30 1.76 + ++ + + * + + # peak 1039 # SUP 0.72 HN THR 61 - HB VAL 62 # SUP 2.69 Upper QD1 ILE 48 - HN THR 61 4.57 11 0.40 0.77 +++*+ ++ +++ + # peak 1044 # SUP 2.66 HG13 ILE 48 - HN THR 61 # SUP 0.75 HG12 ILE 48 - HN THR 61 # SUP 1.01 Upper HE1 TRP 51 - HN GLY 58 4.72 6 0.21 0.70 *+ + + ++ # peak 1066 # SUP 1.31 Upper QD1 ILE 19 - HN GLY 71 3.99 17 0.88 1.97 ++++ ++*+++++ +++++ # peak 1074 # SUP 0.75 HG12 ILE 19 - HN GLY 71 # SUP 1.47 HN GLY 71 - QG2 VAL 94 # SUP 0.14 Upper HD3 PRO 31 - HN LYS+ 32 4.84 14 0.29 0.40 ++++++++ + + +++ * # peak 1102 # SUP 2.83 HA1 GLY 30 - HN LYS+ 32 # SUP 2.70 Upper HN LYS+ 20 - HA2 GLY 30 4.47 13 0.63 1.19 +++++++ * ++ + + + # peak 1163 # SUP 1.58 Upper HN VAL 47 - HA ILE 48 4.57 19 0.47 0.73 +++++++ +++*++++++++ # peak 1170 # SUP 4.69 Upper HN ILE 19 - HA PRO 31 5.50 9 0.28 0.99 ++ + + + + + + * # peak 1175 # SUP 1.14 HN ILE 19 - HA2 GLY 30 # SUP 0.65 Upper HA VAL 94 - HN THR 96 5.50 6 0.25 0.86 ++ + *+ + # peak 1189 # SUP 2.01 Upper HG LEU 74 - HN VAL 99 5.50 6 0.19 0.53 + + ++ + * # peak 1192 # SUP 2.31 Upper HA TYR 83 - HN THR 96 5.50 12 0.44 1.48 ++++++ * + ++ + + # peak 1211 # SUP 0.90 Angle PSI LEU 17 116.00 146.00 7 3.82 15.54 + + + * + + + Angle PHI ILE 19 239.00 273.00 12 7.25 33.87 +++++++* ++++ Angle PSI ILE 19 124.00 144.00 8 6.41 18.04 ++ ++ ++ *+ Angle PHI LYS+ 20 204.00 242.00 10 7.40 22.43 * +++++ + +++ Angle PSI LYS+ 20 128.00 162.00 6 3.22 16.29 + + +++ * Angle PSI PHE 21 106.00 132.00 9 5.94 23.66 + ++ + + +++* Angle PSI ASP- 28 127.00 157.00 6 3.16 13.44 + +++ + * Angle PSI PRO 31 128.00 150.00 14 10.65 29.07 + + + + +*++ ++++++ Angle PSI LYS+ 32 137.00 157.00 11 7.00 35.14 +++ ++++ * + ++ Angle PSI ALA 33 120.00 148.00 8 3.92 11.79 + + ++ * ++ + Angle PHI SER 41 281.00 301.00 8 4.68 16.17 *+ + + + ++ + Angle PHI ALA 42 282.00 302.00 17 7.88 14.12 ++++++++++++*+ + ++ Angle PSI ALA 42 314.00 334.00 8 4.99 13.20 + + +++ + *+ Angle PHI LEU 43 283.00 303.00 12 6.10 16.26 ++ + + *++++++ + Angle PSI LEU 43 314.00 338.00 6 3.09 14.13 ++ + + + * Angle PHI LYS+ 44 263.00 301.00 8 3.52 13.68 + + + + ++ + * Angle PSI LYS+ 44 314.00 10.00 10 5.24 16.33 + +* ++ + +++ + Angle PHI GLU- 45 283.00 303.00 7 4.58 23.27 ++ +* + ++ Angle PSI GLU- 45 311.00 337.00 8 6.75 23.71 ++* + +++ + Angle PHI THR 46 286.00 306.00 9 7.03 27.58 + ++++ +++* Angle PHI VAL 47 286.00 306.00 19 13.82 24.70 +++++++*+++ ++++++++ Angle PSI VAL 47 304.00 324.00 10 5.52 15.46 + ++ *+++++ + Angle PHI ILE 48 291.00 311.00 6 3.13 10.98 + + ++*+ Angle PSI ILE 48 308.00 328.00 6 3.52 14.99 + ++ + + * Angle PSI TRP 51 110.00 138.00 9 5.30 17.47 ++ +++ + * ++ Angle PSI ARG+ 53 314.00 334.00 20 21.37 46.80 +++++++++*++++++++++ Angle PHI GLU- 54 256.00 286.00 20 20.24 40.96 +++++++++*++++++++++ Angle PSI GLU- 54 331.00 13.00 12 6.12 19.90 +++ ++ ++ ++++ * Angle PHI THR 61 232.00 276.00 17 12.55 26.63 +++++ +*+++++ ++++ + Angle PSI THR 61 147.00 175.00 11 10.18 56.66 ++ + ++ ++ * ++ + Angle PHI VAL 62 289.00 309.00 15 13.18 42.27 ++ ++ + ++++++* ++ + Angle PSI VAL 62 316.00 336.00 7 4.75 13.47 ++ +* + + + Angle PSI VAL 65 92.00 130.00 19 16.15 37.24 ++++++++*++++ ++++++ Angle PHI LYS+ 66 235.00 281.00 19 13.37 30.05 ++++++++*++++ ++++++ Angle PSI LYS+ 66 118.00 152.00 10 5.75 15.69 + + + * ++ +++ + Angle PHI LEU 67 223.00 259.00 11 5.98 13.54 * ++ + ++ ++ + ++ Angle PSI LEU 67 135.00 155.00 20 23.71 39.29 ++++++*+++++++++++++ Angle PHI ILE 68 227.00 253.00 20 26.91 38.42 +++*++++++++++++++++ Angle PSI ILE 68 110.00 146.00 12 7.29 22.11 +++ ++ + + + + *++ Angle PHI SER 69 218.00 274.00 13 9.78 22.14 + +++++ + +++ ++* Angle PSI SER 69 110.00 134.00 9 5.82 20.79 ++++ + + + * + Angle PHI LYS+ 72 235.00 261.00 6 3.65 14.51 + + + + + * Angle PSI LYS+ 72 116.00 150.00 6 4.38 18.37 + + ++ *+ Angle PSI VAL 73 107.00 137.00 7 3.12 15.15 + + + ++ + * Angle PSI ARG+ 84 118.00 162.00 9 7.49 37.58 ++ + +* + + ++ Angle PHI SER 85 256.00 276.00 12 8.19 28.90 + ++ *++++++ ++ Angle PSI GLY 92 349.00 11.00 6 5.33 19.70 * + + + + + Angle PHI ALA 93 251.00 297.00 7 4.56 20.06 +* +++ + + Angle PSI ALA 93 109.00 151.00 11 5.93 16.86 +++ * +++ + + ++ Angle PHI VAL 94 245.00 279.00 16 10.95 26.53 +++ ++*+ +++ + +++++ Angle PSI VAL 94 119.00 147.00 8 4.99 15.02 ++* + + + ++ Angle PSI THR 95 113.00 139.00 15 10.95 39.65 ++++* + +++ ++++++ Angle PHI THR 96 246.00 294.00 9 4.73 13.69 *++ + ++ ++ + Angle PSI THR 96 116.00 146.00 13 14.53 39.15 ++++ +++ + *+ +++ Angle PHI MET 97 248.00 292.00 15 11.87 31.57 + ++ +++++*+++++ + Angle PSI MET 97 120.00 166.00 14 11.64 25.23 +++++ + + + ++ *+++ Angle PHI HIS+ 98 248.00 288.00 16 16.31 38.62 +++ ++++ +++ +++++* Angle PSI HIS+ 98 121.00 149.00 16 17.34 38.20 + *+ +++++++++ ++++ Angle PHI VAL 99 242.00 268.00 16 17.19 38.47 + ++++++*+++ ++ +++ Angle PSI VAL 99 121.00 143.00 19 26.01 46.87 +++++++++++++ +*++++ Angle PHI ILE 100 227.00 273.00 17 23.37 50.92 ++++*++ ++++ ++++++ Angle PSI ILE 100 113.00 143.00 18 20.30 57.74 + ++++++++++*+++ +++ Angle PHI ILE 101 252.00 274.00 16 26.50 75.17 + ++ +++++ +*+++++ + Angle PSI ILE 101 107.00 131.00 19 15.81 25.67 +++*+++++++++++++ ++ Angle PHI GLN 102 231.00 287.00 10 9.61 27.40 ++ ++ * + ++ + + Angle PSI GLN 102 122.00 152.00 10 5.82 15.65 ++ *+ ++ + + ++ 125 violated distance constraints. 66 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 5.82 +/- 2.19 A (3.45..9.67 A) Average heavy atom RMSD to mean : 6.38 +/- 2.15 A (3.99..10.23 A)