Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 63.47 81 59.2 1.21 34 39.9 0.55 46 729.4 31.94 2 64.64 81 60.1 1.20 64 46.2 0.50 47 672.8 30.50 3 66.49 88 61.5 1.33 56 42.8 0.63 44 708.3 42.17 4 67.06 83 60.1 1.29 77 52.5 0.54 45 621.0 34.28 5 67.10 83 62.6 1.13 52 46.2 0.74 42 654.5 37.96 6 68.44 82 59.8 1.45 63 50.1 0.75 48 662.4 30.54 7 71.97 84 62.2 1.61 63 49.3 0.47 42 695.3 52.45 8 72.22 86 67.9 1.62 54 41.1 0.51 39 650.0 36.35 9 74.55 83 65.8 2.04 79 53.0 0.55 39 627.7 40.96 10 75.28 89 66.2 1.36 63 48.6 0.70 43 720.4 42.20 11 76.02 89 66.0 1.61 56 47.6 0.62 45 739.7 49.41 12 76.77 80 63.4 1.70 76 55.1 0.48 45 723.5 40.19 13 77.05 83 64.5 1.42 62 50.7 0.54 57 826.5 37.21 14 77.11 79 59.0 1.57 64 48.7 0.51 55 876.2 45.91 15 77.81 84 63.2 1.73 80 56.2 0.75 47 704.0 35.01 16 77.98 81 57.0 1.45 80 55.9 0.84 55 870.5 45.37 17 80.69 90 67.0 1.51 72 50.7 0.56 53 827.5 43.10 18 81.20 93 72.6 1.47 72 51.4 0.46 47 737.9 40.53 19 81.31 81 61.7 1.23 88 55.6 1.01 43 776.4 37.39 20 83.00 98 73.2 1.59 65 52.0 0.67 50 717.5 36.62 Ave 74.01 85 63.6 1.47 66 49.7 0.62 47 727.1 39.51 +/- 5.84 5 4.2 0.21 12 4.6 0.14 5 73.1 5.78 Min 63.47 79 57.0 1.13 34 39.9 0.46 39 621.0 30.50 Max 83.00 98 73.2 2.04 88 56.2 1.01 57 876.2 52.45 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 - HB3 MET 97 4.56 7 0.24 1.12 ++ ++ +* + # peak 51 # SUP 1.55 QD1 LEU 74 - HB VAL 99 # SUP 0.24 QD1 LEU 74 - HG3 ARG+ 84 # SUP 1.09 Upper QD1 LEU 74 - HA ASN 89 4.79 6 0.23 0.82 * + + + + + # peak 119 # SUP 1.55 Upper HZ PHE 21 - QD1 LEU 43 4.68 7 0.28 1.04 + ++++* + # peak 169 # SUP 2.38 QD PHE 21 - QD1 LEU 43 # SUP 2.25 Upper HA ASN 89 - QB ALA 103 3.99 8 0.23 0.70 + *+ + ++ + + # peak 173 # SUP 6.22 Upper QD1 LEU 43 - HB2 LEU 67 4.19 7 0.19 0.61 ++ ++ + +* # peak 214 # SUP 4.13 HD3 LYS+ 32 - QD1 LEU 43 # SUP 0.19 HB3 LYS+ 32 - QD1 LEU 43 # SUP 0.19 Upper QD1 LEU 43 - HG LEU 67 4.33 7 0.21 0.67 *+ + ++ + + # peak 266 # SUP 1.63 QD1 LEU 43 - QG2 ILE 48 # SUP 0.26 QD1 ILE 19 - QD1 LEU 43 # SUP 0.02 Upper HA ASN 89 - QG2 VAL 105 4.55 9 0.35 1.03 +++ + * + ++ + # peak 372 # SUP 3.41 QG2 VAL 87 - HA ASN 89 # SUP 5.27 QG2 VAL 87 - HA LYS+ 117 # SUP 0.31 Upper HA VAL 73 - HA VAL 94 3.64 8 0.35 0.86 ++ +*++ + + # peak 526 # SUP 3.33 HA THR 106 - HA MET 126 # SUP 0.67 HA THR 106 - HA GLU- 109 # SUP 0.57 HA ASN 89 - HA THR 106 # SUP 1.37 Upper HA ASN 89 - QB ALA 103 3.74 9 0.30 0.93 + *+ + ++ + + + # peak 587 # SUP 6.22 HA GLU- 18 - QB ALA 103 # SUP 0.94 Upper HA ASN 89 - QB ALA 103 3.57 8 0.37 1.10 + *+ + + ++ + # peak 719 # SUP 6.22 HA LEU 17 - QB ALA 103 # SUP 0.30 Upper HG3 PRO 86 - HB3 SER 88 4.74 12 0.38 1.01 ++ +++ + +++* ++ # peak 726 # SUP 2.78 Upper HA ASN 89 - QG2 ILE 101 4.59 11 0.43 1.53 + + + +++* ++++ # peak 760 # SUP 2.31 HB2 SER 88 - QG2 ILE 101 # SUP 0.36 Upper HA ASN 89 - QG2 ILE 101 4.75 10 0.40 1.61 + + + *+++ + ++ # peak 769 # SUP 2.31 Upper HA SER 88 - QB ALA 91 5.10 6 0.25 0.91 + +++ * + # peak 818 # SUP 0.57 HB2 LEU 17 - HA SER 88 # SUP 1.09 HG LEU 74 - HA SER 88 # SUP 0.46 Upper HA1 GLY 26 - QG2 ILE 48 4.43 9 0.26 0.83 ++ + + ++ * + + # peak 952 # SUP 1.70 HA2 GLY 26 - QG2 ILE 48 # SUP 0.75 QG2 ILE 48 - HB THR 61 # SUP 0.28 Upper QG2 ILE 48 - HB3 LEU 67 4.43 14 0.49 1.00 +++++ *+++++ ++ + # peak 955 # SUP 0.68 Upper HA GLU- 56 - HA1 GLY 58 5.03 16 0.63 1.21 ++++++ +*+++ + + +++ # peak 972 # SUP 3.35 Upper QD1 ILE 29 - HE3 TRP 51 4.95 6 0.20 0.84 ++ + *+ + # peak 977 # SUP 2.07 Upper HA LEU 23 - QD1 ILE 29 4.82 8 0.23 0.69 ++ +* + ++ + # peak 988 # SUP 1.08 Upper HA SER 85 - HB2 PRO 86 3.87 16 0.53 0.69 ++++++ +*+++ + + +++ # peak 991 # SUP 3.50 HA SER 85 - HB3 PRO 86 # SUP 4.19 HA GLU- 56 - HA1 GLY 58 # SUP 3.35 Upper HA GLU- 75 - HE22 GLN 102 4.82 8 0.33 1.54 + + *+ ++ + + # peak 1009 # SUP 1.88 HA SER 85 - HE22 GLN 102 # SUP 0.02 Upper HA LYS+ 44 - HB ILE 68 4.93 7 0.26 0.91 ++ + * +++ # peak 1094 # SUP 4.91 Upper HA GLU- 18 - HG LEU 74 4.38 8 0.35 1.25 ++ + ++ + +* # peak 1096 # SUP 4.34 Upper HA LYS+ 44 - QD1 ILE 68 5.03 7 0.27 1.12 ++ + * + ++ # peak 1112 # SUP 2.17 Upper QD1 ILE 101 - HA GLN 102 4.35 18 0.81 1.14 ++++++++* ++++++++ + # peak 1262 # SUP 3.94 HA HIS+ 98 - QD1 ILE 101 # SUP 1.06 Upper QD1 ILE 101 - HA LYS+ 110 4.71 9 0.33 1.15 + + +++ + *+ + # peak 1268 # SUP 0.37 HA ASN 89 - QD1 ILE 101 # SUP 2.97 HA VAL 73 - QD1 ILE 101 # SUP 0.75 HA GLU- 18 - QD1 ILE 101 # SUP 0.58 Upper HA ASN 89 - HD3 PRO 104 4.02 9 0.31 1.00 ++ +* + ++ + + # peak 1320 # SUP 4.62 Upper HB3 LEU 67 - HB ILE 68 4.43 11 0.35 0.96 ++ *+ + ++ + +++ # peak 1365 # SUP 4.83 Upper HA1 GLY 26 - HA ILE 48 3.98 6 0.23 1.21 + + ++ * + # peak 1389 # SUP 2.70 HA2 GLY 26 - HA ILE 48 # SUP 2.00 Upper HA1 GLY 30 - HA ILE 68 5.00 6 0.32 1.29 + *+ + + + # peak 1455 # SUP 2.41 Upper HB ILE 19 - HN MET 97 4.87 8 0.24 0.63 + + + +* + + + # peak 1513 # SUP 1.97 HN LEU 17 - HB ILE 19 # SUP 1.11 HB ILE 19 - HN THR 96 # SUP 1.32 HB ILE 19 - HN PHE 21 # SUP 1.50 HN ARG+ 22 - HB3 LEU 23 # SUP 0.70 Upper HB ILE 19 - QE PHE 34 4.51 12 0.35 0.92 ++ + +++ * +++++ # peak 1514 # SUP 1.50 HB ILE 19 - HZ PHE 34 # SUP 1.44 HB ILE 19 - QD PHE 34 # SUP 2.65 HB3 LEU 23 - HZ2 TRP 51 # SUP 1.47 Upper HB3 LEU 43 - HB2 LEU 67 5.12 14 0.55 1.45 +++ ++++ ++++ * ++ # peak 1697 # SUP 1.91 HB2 LEU 43 - HB2 LEU 67 # SUP 2.58 Upper HB ILE 29 - HB ILE 48 4.50 6 0.22 0.84 ++ +*+ + # peak 1723 # SUP 1.86 Upper HG3 GLU- 56 - HA1 GLY 58 3.75 8 0.29 1.42 + +++ *++ + # peak 1820 # SUP 4.94 Upper HG3 GLU- 45 - QG2 VAL 62 4.48 9 0.26 0.76 ++ +* + ++ ++ # peak 1847 # SUP 1.58 QG2 ILE 29 - HG3 GLU- 45 # SUP 1.13 QG2 ILE 29 - HG2 GLU- 45 # SUP 1.17 HG2 GLU- 45 - QG2 VAL 62 # SUP 1.88 HG3 GLU- 45 - HG12 ILE 68 # SUP 0.79 HG2 GLU- 45 - HG12 ILE 68 # SUP 0.78 HG12 ILE 29 - HG3 GLU- 45 # SUP 0.99 HG3 GLU- 45 - HG3 LYS+ 63 # SUP 0.23 HG12 ILE 29 - HG2 GLU- 45 # SUP 1.03 Upper HA VAL 73 - HB3 MET 97 5.07 19 0.48 1.00 ++++++++++++ ++*++++ # peak 1912 # SUP 1.17 HB3 MET 97 - HA VAL 99 # SUP 0.83 Upper HB3 LYS+ 72 - HA VAL 73 4.37 7 0.22 0.47 + + +++* + # peak 1913 # SUP 3.45 HB3 LYS+ 72 - HA VAL 94 # SUP 3.58 Upper HB3 LYS+ 72 - HN VAL 94 4.34 8 0.31 1.25 ++* + + ++ + # peak 1924 # SUP 3.48 Upper QD1 ILE 101 - HG2 GLN 102 4.69 7 0.25 0.88 +* + ++++ # peak 1936 # SUP 1.85 QD1 ILE 101 - HG3 MET 126 # SUP 1.30 QD1 ILE 101 - HG2 MET 126 # SUP 0.31 Upper HB3 GLN 102 - HB2 LYS+ 113 3.48 7 0.25 0.93 +++*+ + + # peak 1949 # SUP 1.65 HB3 GLN 102 - HG3 MET 126 # SUP 1.19 HB3 GLN 102 - HG2 MET 126 # SUP 1.13 Upper HG LEU 43 - HB2 LYS+ 44 4.65 6 0.18 0.58 *+ + ++ + # peak 2020 # SUP 0.95 HG LEU 74 - HB3 LYS+ 110 # SUP 0.02 HG13 ILE 29 - HB2 LYS+ 44 # SUP 0.02 QG2 VAL 80 - HB3 LYS+ 110 # SUP 0.02 Upper HB VAL 87 - HB2 SER 88 4.44 10 0.30 0.73 + *+ ++ + ++ ++ # peak 2031 # SUP 2.70 HB VAL 87 - HA ASN 89 # SUP 2.91 Upper HA ASN 89 - HB2 PRO 104 5.06 13 0.55 1.29 + +++++ ++*+ ++ + # peak 2033 # SUP 6.26 Upper HA ASN 89 - HB2 PRO 104 5.12 6 0.19 0.59 + ++ ++ * # peak 2071 # SUP 6.26 HB VAL 73 - HA ASN 89 # SUP 1.07 Upper HA ASN 89 - HB3 GLN 102 4.89 6 0.19 0.75 *+ + ++ + # peak 2142 # SUP 6.06 Upper HN ASN 89 - HB3 GLN 102 4.41 7 0.24 0.86 + + * + ++ + # peak 2173 # SUP 1.10 Upper HB3 GLU- 107 - HB2 LYS+ 108 2.40 15 0.48 0.78 + ++++ +++* +++++ + # peak 2222 # SUP 2.30 HB3 GLU- 107 - HB3 GLU- 109 # SUP 0.84 Upper HG3 GLU- 45 - HB2 GLU- 50 4.76 10 0.36 0.88 + +++ +++ + * + # peak 2315 # SUP 2.73 HG2 GLU- 45 - HB2 GLU- 50 # SUP 2.72 HB2 GLU- 50 - HA1 GLY 58 # SUP 0.22 Upper HB2 GLU- 45 - HB2 GLU- 50 3.89 12 0.44 1.05 +++ + + ++ ++++ * # peak 2325 # SUP 3.89 HB3 GLU- 45 - HB2 GLU- 50 # SUP 4.81 Upper HG12 ILE 19 - HB3 MET 97 4.12 11 0.32 0.79 +++ + + + ++ + *+ # peak 2495 # SUP 1.22 HG12 ILE 19 - HB VAL 99 # SUP 0.15 Upper HG3 ARG+ 84 - HA SER 85 4.79 7 0.24 0.73 + ++ * + ++ # peak 2535 # SUP 0.02 HG3 ARG+ 84 - HA PRO 112 # SUP 0.02 HG3 ARG+ 84 - HA PRO 104 # SUP 0.02 HG3 ARG+ 84 - HA LEU 90 # SUP 0.02 HG3 ARG+ 84 - HA ASN 89 # SUP 0.02 HA VAL 73 - HG3 ARG+ 84 # SUP 0.02 HG3 ARG+ 84 - HA ALA 91 # SUP 0.02 Upper HA ASN 89 - HG2 PRO 104 4.59 11 0.35 1.13 ++ *+ +++ + + + + # peak 2536 # SUP 4.57 Upper HB3 LYS+ 72 - HG LEU 74 4.38 8 0.27 0.96 + ++ *+ + ++ # peak 2569 # SUP 1.45 HG LEU 90 - HB2 PRO 104 # SUP 0.75 HB VAL 73 - HG LEU 74 # SUP 2.99 Upper HA VAL 73 - HG LEU 74 5.06 7 0.19 0.84 + ++ + * + + # peak 2618 # SUP 5.27 HG LEU 74 - HA ASN 89 # SUP 1.60 Upper HB2 LYS+ 20 - HB2 ASP- 28 5.32 6 0.20 0.75 + + + *++ # peak 3327 # SUP 1.81 HD3 LYS+ 20 - HB2 ASP- 28 # SUP 2.81 HB3 LYS+ 20 - HB2 ASP- 28 # SUP 2.75 Upper QD1 LEU 17 - HG LEU 74 2.40 9 0.37 1.45 + +* + ++ +++ # peak 3350 # SUP 3.64 QD1 LEU 17 - QG2 VAL 73 # SUP 2.18 QD1 LEU 90 - QG2 VAL 105 # SUP 0.61 QD1 LEU 17 - QG1 VAL 80 # SUP 0.31 Upper QD2 LEU 23 - HA1 GLY 58 5.50 6 0.17 0.53 + + + +* + # peak 3392 # SUP 1.31 Upper HA LYS+ 44 - HB2 GLU- 45 4.99 13 0.33 0.58 +++ + +* ++ + ++++ # peak 3560 # SUP 4.91 HA LYS+ 44 - HB3 GLU- 45 # SUP 4.76 Upper HA LYS+ 44 - HB2 GLU- 50 5.50 10 0.37 1.31 + ++* +++ ++ + # peak 3562 # SUP 3.39 HA ILE 48 - HB2 GLU- 50 # SUP 2.66 Upper HB3 LYS+ 20 - HD3 PRO 31 5.50 6 0.18 0.62 + + * ++ + # peak 3636 # SUP 1.38 HB2 LYS+ 20 - HD3 PRO 31 # SUP 1.67 HB3 LYS+ 20 - HA1 GLY 30 # SUP 1.45 HB2 LYS+ 20 - HA1 GLY 30 # SUP 0.97 Upper HA LYS+ 44 - HG3 GLU- 45 5.18 10 0.28 0.63 + *++ + ++ ++ + # peak 3645 # SUP 4.26 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.39 Upper HB2 LEU 67 - QD1 ILE 68 3.72 7 0.24 0.78 *++ ++ + + # peak 3797 # SUP 0.02 QD1 ILE 68 - HB3 MET 97 # SUP 0.02 HG LEU 23 - QD1 ILE 68 # SUP 0.02 HB3 ARG+ 22 - QD1 ILE 68 # SUP 0.02 HD3 LYS+ 32 - QD1 ILE 68 # SUP 0.02 Upper QD1 ILE 29 - HB2 GLU- 50 5.50 6 0.25 0.69 + + * + + + # peak 3798 # SUP 0.79 QD1 ILE 29 - HA1 GLY 58 # SUP 0.02 Upper HD3 PRO 31 - QD1 LEU 43 5.50 6 0.23 1.17 + + + + +* # peak 3830 # SUP 0.84 HA1 GLY 30 - QD1 LEU 43 # SUP 1.96 Upper HB3 LYS+ 72 - QG2 VAL 94 3.89 14 0.39 0.81 + + +++++++ ++ ++* # peak 3852 # SUP 4.60 Upper QD PHE 21 - HB3 ARG+ 22 4.33 8 0.37 1.38 + +++ + ++* # peak 302 # SUP 2.12 QD PHE 21 - HB3 MET 97 # SUP 0.53 Upper QD1 ILE 19 - QE PHE 34 4.34 10 0.30 0.86 * ++ + ++ + ++ + # peak 318 # SUP 1.93 HG12 ILE 19 - QE PHE 34 # SUP 2.00 Upper HA TYR 83 - QE TYR 83 4.81 12 0.39 0.77 + ++ *+ + + ++ +++ # peak 547 # SUP 0.02 QE TYR 83 - HA ASN 89 # SUP 0.02 HA2 GLY 30 - QE TYR 83 # SUP 0.02 Upper QD TYR 83 - HG3 ARG+ 84 4.50 7 0.29 0.97 + +* + ++ + # peak 551 # SUP 3.01 Upper QG2 ILE 19 - QD PHE 34 4.93 17 0.63 1.18 ++++++ +++++*++++ + # peak 563 # SUP 1.92 Upper QE PHE 21 - QG2 THR 46 4.64 11 0.39 1.20 ++++++ ++ +* + # peak 570 # SUP 0.52 HG3 LYS+ 20 - QE PHE 21 # SUP 1.23 QE PHE 21 - HG LEU 74 # SUP 1.03 QE PHE 21 - QB ALA 103 # SUP 0.02 Upper HN LYS+ 66 - HB2 LEU 67 4.38 9 0.45 1.44 ++ + +++ + * + # peak 25 # SUP 0.02 HG LEU 23 - HN LYS+ 66 # SUP 0.02 HN LYS+ 66 - HB3 MET 97 # SUP 0.02 Upper HB3 GLU- 75 - HN ILE 101 4.15 6 0.29 1.35 + + + + + * # peak 51 # SUP 3.31 HN ILE 101 - HD3 LYS+ 110 # SUP 1.05 HN ILE 101 - HB2 LYS+ 110 # SUP 1.26 HN ILE 101 - HB3 LYS+ 110 # SUP 0.38 Upper HA ASN 89 - HN ALA 103 5.27 8 0.35 1.25 + ++ + +* + + # peak 61 # SUP 5.52 Upper HN LYS+ 20 - HN MET 97 4.81 15 0.44 0.89 +*+++ + ++ ++ +++++ # peak 73 # SUP 1.21 Upper HA VAL 73 - HN THR 95 4.54 16 0.58 1.08 ++ *+++++++ + ++++ + # peak 97 # SUP 5.90 Upper HB3 LYS+ 72 - HN THR 95 4.87 8 0.33 0.86 + + + +* + ++ # peak 98 # SUP 3.39 HB VAL 73 - HN THR 95 # SUP 2.70 HD3 LYS+ 72 - HN THR 95 # SUP 1.58 Upper HN ARG+ 22 - HG12 ILE 29 4.60 8 0.22 0.72 + + +* + + ++ # peak 135 # SUP 4.08 HN ARG+ 22 - QG2 ILE 29 # SUP 3.23 Upper HN TRP 51 - HD2 PRO 52 3.67 11 0.38 0.84 ++++ * +++++ + # peak 170 # SUP 3.10 HA ILE 48 - HN TRP 51 # SUP 1.67 Upper HN THR 96 - HB3 MET 97 5.10 13 0.38 0.64 +++++ + + ++* +++ # peak 191 # SUP 2.66 Upper HN GLU- 18 - HB VAL 94 4.40 6 0.25 1.29 + +* + ++ # peak 200 # SUP 0.64 Upper HN VAL 73 - HB2 GLU- 75 3.62 16 0.67 1.38 + +++ *++++ ++ +++++ # peak 218 # SUP 0.65 Upper HN GLU- 56 - HA1 GLY 58 4.41 9 0.37 1.61 +++ * ++ + ++ # peak 228 # SUP 2.30 Upper HN ALA 42 - HG LEU 43 3.45 16 0.61 1.33 ++*++++ + + ++ +++++ # peak 233 # SUP 0.81 Upper HN GLU- 18 - HA ASN 89 4.68 15 0.50 1.13 +++ ++++++++++ + * # peak 246 # SUP 6.82 Upper HA VAL 73 - HN ALA 93 4.82 9 0.27 0.70 + + + +++ + * + # peak 296 # SUP 2.12 HA ASN 89 - HN ALA 93 # SUP 1.03 Upper HN PHE 21 - HA2 GLY 30 4.02 6 0.21 0.74 + + * + + + # peak 312 # SUP 2.38 HN PHE 21 - HA PRO 31 # SUP 0.74 Upper HN LYS+ 72 - HN THR 95 4.30 12 0.37 0.93 ++ ++ ++ *+ + +++ # peak 447 # SUP 2.47 HN SER 69 - HN LYS+ 72 # SUP 0.25 Upper QB ALA 91 - HN VAL 94 4.09 14 0.39 0.66 + +++ + +*+ ++++++ # peak 506 # SUP 0.75 HG13 ILE 19 - HN VAL 94 # SUP 0.69 HG LEU 74 - HN VAL 94 # SUP 1.10 HB3 LYS+ 20 - HN VAL 94 # SUP 0.66 Upper HB VAL 73 - HN VAL 94 3.84 8 0.23 0.61 + *++++ ++ # peak 510 # SUP 2.91 HD3 LYS+ 72 - HN VAL 94 # SUP 1.53 HB3 GLU- 18 - HN VAL 94 # SUP 1.05 Upper HN VAL 99 - QD1 ILE 101 5.13 14 0.54 1.36 ++ +++++ *+ + +++ + # peak 541 # SUP 1.09 Upper HA TYR 83 - HN SER 85 5.16 11 0.26 0.56 + + ++ ++ +*++ + # peak 589 # SUP 1.29 HN SER 85 - HA ASN 89 # SUP 1.51 Upper HG LEU 67 - HN SER 69 4.03 7 0.24 0.89 + + ++ * + + # peak 666 # SUP 1.33 QD1 ILE 19 - HN SER 69 # SUP 0.29 HG12 ILE 19 - HN SER 69 # SUP 0.42 Upper HN LYS+ 81 - HG3 ARG+ 84 4.28 13 0.39 0.85 + + + ++++ + ++* ++ # peak 707 # SUP 2.16 Upper HN GLU- 50 - HG3 GLU- 50 3.87 9 0.33 0.69 + +++ + + * + + # peak 726 # SUP 4.15 Upper HN GLU- 45 - QG2 VAL 62 4.04 10 0.29 0.66 + ++ ++ ++ +*+ # peak 750 # SUP 1.82 QG2 ILE 29 - HN GLU- 45 # SUP 0.96 HN GLU- 45 - HG12 ILE 68 # SUP 1.08 HG12 ILE 29 - HN GLU- 45 # SUP 0.70 HN GLU- 45 - HG3 LYS+ 63 # SUP 0.22 Upper HN GLU- 45 - HB3 LEU 67 4.51 10 0.29 0.67 + + + + ++ + +*+ # peak 752 # SUP 1.22 HG LEU 43 - HN GLU- 45 # SUP 1.41 Upper HN THR 39 - HA VAL 40 4.67 10 0.25 0.52 +*++ ++ + + ++ # peak 808 # SUP 1.05 Upper HN SER 27 - HB ILE 48 5.01 10 0.31 0.67 + +++++ + + * + # peak 818 # SUP 0.75 Upper HN GLY 30 - HN LYS+ 32 5.49 7 0.33 0.82 + ++ * ++ + # peak 919 # SUP 1.29 Upper HN SER 41 - HA ALA 42 4.45 20 0.48 0.53 +++*++++++++++++++++ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.50 20 0.53 0.70 ++++++++++++++*+++++ # peak 942 # SUP 4.17 Upper HN ILE 48 - HB3 LEU 67 4.05 9 0.29 1.05 + *+ + + +++ + # peak 950 # SUP 0.75 HZ2 TRP 51 - HG3 LYS+ 55 # SUP 0.75 Upper HD22 ASN 57 - HA1 GLY 58 4.31 8 0.26 0.72 +* + +++ + + # peak 964 # SUP 2.91 Upper HA ASN 89 - HN GLY 92 3.58 15 0.54 0.95 ++ +++++*+++++ + + # peak 1017 # SUP 1.87 HA GLU- 18 - HN GLY 92 # SUP 0.73 HA VAL 73 - HN GLY 92 # SUP 0.75 Upper HA ASN 89 - HN GLY 92 5.41 16 0.54 1.25 ++++ + +++ +++ ++*++ # peak 1023 # SUP 1.87 Upper HN THR 61 - HB VAL 62 4.65 9 0.38 1.34 + ++ +++ +* + # peak 1039 # SUP 2.57 HN THR 61 - HG2 GLU- 64 # SUP 0.46 Upper HE1 TRP 51 - HN GLY 58 4.82 7 0.23 0.85 + + + * + + + # peak 1066 # SUP 1.23 Upper HN GLY 71 - QG2 VAL 94 4.07 8 0.26 0.72 + + *+++++ # peak 1074 # SUP 1.83 Upper HE1 TRP 51 - HB3 ARG+ 53 4.42 6 0.23 1.38 + +++ * + # peak 1117 # SUP 1.49 HB3 GLU- 50 - HE1 TRP 51 # SUP 1.65 Upper HN PHE 21 - HG3 MET 97 4.57 6 0.22 0.98 ++ ++ * + # peak 1143 # SUP 0.61 HN PHE 21 - HE3 LYS+ 60 # SUP 0.24 Upper HN VAL 47 - HA ILE 48 4.66 8 0.27 0.82 ++ ++ * + ++ # peak 1170 # SUP 4.65 Upper HN ILE 19 - HA ASN 89 5.50 6 0.17 0.99 + ++ *+ + # peak 1175 # SUP 2.19 HN ILE 19 - HA2 GLY 30 # SUP 1.06 HN ILE 19 - HA PRO 31 # SUP 0.42 Upper HA1 GLY 30 - HN LYS+ 44 5.50 15 0.52 1.23 + + ++++++++++++ * # peak 1177 # SUP 0.64 HD3 PRO 31 - HN LYS+ 44 # SUP 1.56 HN LYS+ 44 - HB3 SER 69 # SUP 0.15 Upper HG2 LYS+ 78 - HN LYS+ 81 5.50 6 0.22 1.12 +* + ++ + # peak 1182 # SUP 1.69 Upper HB3 GLU- 75 - HE21 GLN 102 5.50 7 0.25 0.86 +*++ ++ + # peak 1221 # SUP 2.33 HE21 GLN 102 - HD3 LYS+ 110 # SUP 1.75 HE21 GLN 102 - HB2 LYS+ 110 # SUP 1.42 Angle PHI LYS+ 20 204.00 242.00 7 3.62 11.14 ++ + * ++ + Angle PSI PHE 21 106.00 132.00 11 5.23 14.92 ++++ ++ + ++ *+ Angle PHI ARG+ 22 225.00 267.00 7 5.61 31.46 ++ +++ + * Angle PHI ASP- 28 210.00 256.00 8 4.51 14.94 +* ++ + + + + Angle PSI ILE 29 109.00 149.00 8 4.36 17.06 ++ +* ++ + + Angle PSI PRO 31 128.00 150.00 12 7.76 18.24 +++ ++* ++ ++++ Angle PHI LYS+ 32 205.00 253.00 7 4.91 16.14 + + + * + ++ Angle PSI LYS+ 32 137.00 157.00 12 8.92 19.78 + ++ + ++ ++*+ ++ Angle PHI ALA 33 246.00 278.00 8 7.51 23.56 ++ *+++ ++ Angle PSI ALA 33 120.00 148.00 11 5.73 12.31 + +++++ +++*+ Angle PHI SER 41 281.00 301.00 16 6.47 12.63 + + +++ ++*++++++ ++ Angle PHI ALA 42 282.00 302.00 13 7.09 15.70 ++++++ * ++ +++ + Angle PSI ALA 42 314.00 334.00 13 8.09 20.57 + +++++ + ++ *+++ Angle PHI LEU 43 283.00 303.00 9 5.94 19.59 + + +++ + + * + Angle PSI LEU 43 314.00 338.00 13 8.10 24.03 ++++ ++ +++* + ++ Angle PHI GLU- 45 283.00 303.00 9 5.90 28.05 * ++ ++++ + + Angle PSI GLU- 45 311.00 337.00 15 8.90 25.21 * +++ ++ +++++++++ Angle PHI THR 46 286.00 306.00 9 5.76 15.64 + ++ + +* + ++ Angle PSI THR 46 307.00 333.00 10 6.88 21.64 * ++ ++ +++++ Angle PHI VAL 47 286.00 306.00 19 26.78 43.10 +++++++ ++++++++*+++ Angle PSI VAL 47 304.00 324.00 11 7.88 19.23 *+ ++ + ++ + +++ Angle PHI ILE 48 291.00 311.00 10 5.41 16.79 ++ ++ +++* ++ Angle PSI ILE 48 308.00 328.00 9 7.51 21.68 ++ * + +++++ Angle PSI TRP 51 110.00 138.00 9 7.81 32.20 ++ + +++ +* + Angle PSI ARG+ 53 314.00 334.00 19 24.65 52.45 ++++++*++++++++++ ++ Angle PHI GLU- 54 256.00 286.00 18 16.59 40.58 ++++++*+ ++++++++ ++ Angle PSI GLU- 54 331.00 13.00 12 6.35 13.62 +++++ +* +++ + + Angle PHI THR 61 232.00 276.00 13 6.88 18.93 + +++++ +++++ +* Angle PSI THR 61 147.00 175.00 11 9.32 36.62 + + + + ++++++* Angle PHI VAL 62 289.00 309.00 12 8.55 23.62 + ++ + +++++++* Angle PSI VAL 65 92.00 130.00 16 10.26 16.69 +++ ++++*+ +++++ + + Angle PHI LYS+ 66 235.00 281.00 13 7.86 15.31 +++ +++++ ++*++ Angle PSI LEU 67 135.00 155.00 19 21.08 37.21 +++++++++ ++*+++++++ Angle PHI ILE 68 227.00 253.00 19 19.53 49.41 ++++++++++*++++++ ++ Angle PSI ILE 68 110.00 146.00 8 5.35 21.70 ++ + + + + *+ Angle PHI SER 69 218.00 274.00 10 6.00 15.48 + * + +++ +++ + Angle PSI LYS+ 72 116.00 150.00 6 4.15 16.37 + ++ +*+ Angle PHI VAL 73 244.00 278.00 7 4.35 16.71 + + + * ++ + Angle PSI VAL 73 107.00 137.00 8 4.95 20.10 ++ + + +*+ + Angle PHI ASN 76 276.00 300.00 7 3.45 10.52 + +* + + + + Angle PSI VAL 80 313.00 333.00 8 5.16 13.88 ++++ + + * + Angle PSI ARG+ 84 118.00 162.00 7 4.01 11.15 +++ ++ * + Angle PHI SER 85 256.00 276.00 6 3.35 14.08 + ++ * + + Angle PSI SER 85 113.00 153.00 8 4.32 19.27 + +*+ ++ + + Angle PHI LEU 90 254.00 298.00 10 6.91 21.20 + +++ + ++*++ Angle PSI GLY 92 349.00 11.00 16 12.11 32.07 +++++++++ ++ +++*+ Angle PHI ALA 93 251.00 297.00 20 15.02 29.65 ++++++++++++++++++*+ Angle PSI ALA 93 109.00 151.00 19 18.00 38.24 +++++++++++++*++++ + Angle PHI VAL 94 245.00 279.00 19 13.67 23.48 +++++*+++++++ ++++++ Angle PSI VAL 94 119.00 147.00 20 20.80 33.06 +++++++++++++++*++++ Angle PSI THR 95 113.00 139.00 19 14.29 23.91 ++*+ +++++++++++++++ Angle PHI THR 96 246.00 294.00 16 13.47 24.69 ++++ ++++ + ++ +++*+ Angle PSI THR 96 116.00 146.00 20 25.64 37.96 ++++*+++++++++++++++ Angle PHI MET 97 248.00 292.00 19 14.67 35.69 ++ ++++++++*++++++++ Angle PSI MET 97 120.00 166.00 16 12.56 24.07 +++ ++*+ ++++ +++++ Angle PHI HIS+ 98 248.00 288.00 18 14.73 28.04 *+++ ++++ ++++++++++ Angle PSI HIS+ 98 121.00 149.00 14 13.00 29.32 + + + +++++ ++++ *+ Angle PHI VAL 99 242.00 268.00 19 13.15 26.57 + ++++++++++++++++*+ Angle PSI VAL 99 121.00 143.00 18 16.85 38.31 ++* ++++++ +++++++++ Angle PHI ILE 100 227.00 273.00 15 11.90 37.16 +++++++++ + +*+ ++ Angle PSI ILE 100 113.00 143.00 12 7.24 20.70 + + ++ ++*+++ + + Angle PHI ILE 101 252.00 274.00 7 5.30 42.20 + * + + +++ Angle PSI ILE 101 107.00 131.00 7 7.28 30.35 * + + +++ + Angle PHI GLN 102 231.00 287.00 12 8.58 28.28 *+++ +++++ + + + Angle PSI GLN 102 122.00 152.00 11 8.90 22.93 + *+ ++ ++ + +++ 117 violated distance constraints. 65 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 4.24 +/- 1.28 A (3.11..7.54 A) Average heavy atom RMSD to mean : 4.95 +/- 1.33 A (3.63..8.35 A)