Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 75.38 88 66.2 1.85 69 52.3 0.59 43 620.9 32.64 2 79.47 74 63.7 1.48 73 51.5 0.58 47 759.5 31.27 3 81.71 95 68.4 1.59 75 54.7 0.64 41 652.9 34.64 4 86.96 85 68.6 2.04 78 53.0 0.55 50 690.3 32.96 5 86.97 88 68.2 1.87 57 49.3 0.71 46 707.1 34.28 6 88.90 93 63.0 1.22 56 46.4 0.61 50 969.7 49.45 7 91.58 89 69.6 1.52 54 52.7 0.67 49 851.1 46.09 8 92.51 96 76.1 2.24 85 58.5 0.59 35 613.4 33.48 9 92.52 109 80.3 2.12 85 58.2 0.57 43 682.1 28.75 10 93.64 93 72.7 1.51 73 52.9 0.56 52 811.3 63.96 11 93.78 97 77.2 1.56 83 57.9 0.69 45 708.2 40.18 12 93.95 85 68.3 1.74 96 64.0 0.73 55 756.1 26.89 13 94.85 90 69.9 1.90 65 50.9 0.52 44 730.8 72.31 14 94.88 94 72.3 1.56 104 69.9 0.65 48 640.8 26.19 15 95.59 89 70.5 2.62 98 63.0 0.62 48 697.4 43.91 16 96.41 86 68.6 1.72 80 58.5 0.70 49 845.6 57.62 17 96.45 83 61.7 1.85 76 52.8 0.75 49 927.5 48.96 18 97.73 96 76.4 1.70 84 63.3 0.64 47 719.8 44.92 19 97.73 93 71.3 1.67 85 62.0 0.63 46 860.6 35.67 20 98.32 87 71.6 1.52 87 60.5 0.66 46 797.4 57.04 Ave 91.47 91 70.2 1.76 78 56.6 0.63 47 752.1 42.06 +/- 6.24 7 4.7 0.31 13 5.8 0.06 4 97.4 12.59 Min 75.38 74 61.7 1.22 54 46.4 0.52 35 613.4 26.19 Max 98.32 109 80.3 2.62 104 69.9 0.75 55 969.7 72.31 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 5.03 10 0.36 1.02 + + + +++ +* ++ # peak 10 # SUP 2.20 Upper QG1 VAL 47 - HE3 TRP 51 4.30 7 0.35 1.22 * + + + +++ # peak 101 # SUP 1.88 QG2 VAL 47 - HE3 TRP 51 # SUP 1.75 Upper HA ILE 48 - QD1 LEU 74 4.73 12 0.54 1.34 ++ +++++ + ++* + # peak 119 # SUP 1.25 HA LEU 43 - QD1 LEU 74 # SUP 1.32 Upper HA1 GLY 58 - HA PRO 104 4.34 19 0.90 1.74 +++++++++++* +++++++ # peak 143 # SUP 2.24 HG3 GLU- 75 - HA PRO 104 # SUP 0.10 Upper HN SER 85 - QG2 VAL 94 4.82 8 0.32 0.87 ++* + + + ++ # peak 160 # SUP 1.33 HN LYS+ 20 - QG2 VAL 94 # SUP 0.38 Upper QG2 VAL 94 - HA THR 96 4.18 9 0.36 1.48 + + + *++ ++ + # peak 170 # SUP 3.11 Upper QD1 LEU 43 - HB2 LEU 67 4.14 6 0.20 1.10 +++ + * + # peak 214 # SUP 4.00 QD1 LEU 43 - HG12 ILE 101 # SUP 1.07 QD1 LEU 43 - HB ILE 100 # SUP 0.17 Upper QD1 LEU 43 - HB ILE 68 4.34 6 0.18 0.71 ++ ++* + # peak 256 # SUP 6.22 QD1 LEU 43 - HG LEU 74 # SUP 1.88 Upper HA ILE 68 - HA VAL 73 4.70 10 0.38 1.28 ++ + +++ * +++ # peak 293 # SUP 0.02 HA VAL 73 - HA MET 97 # SUP 0.02 Upper QD1 ILE 68 - HA VAL 73 3.92 11 0.33 0.68 * + ++ ++ +++++ # peak 425 # SUP 2.60 HA VAL 73 - QG2 ILE 101 # SUP 3.96 HA VAL 73 - HG LEU 74 # SUP 3.44 HG LEU 67 - HA VAL 73 # SUP 1.33 HG3 LYS+ 66 - HA VAL 73 # SUP 0.23 Upper HA VAL 73 - QD1 ILE 101 5.01 15 0.58 1.29 + ++++++++*++ ++ + # peak 427 # SUP 2.38 HA VAL 73 - HG13 ILE 101 # SUP 2.02 Upper HG LEU 74 - QG2 ILE 100 4.11 8 0.33 1.20 + + + + ++ +* # peak 786 # SUP 4.18 Upper HB2 GLN 16 - QG2 ILE 29 4.63 13 0.48 1.62 +++ ++ + +++ ++ *+ # peak 905 # SUP 1.14 HB2 GLN 16 - HG12 ILE 29 # SUP 1.42 HG12 ILE 29 - HB3 GLU- 50 # SUP 0.40 QG2 ILE 29 - HB3 GLU- 50 # SUP 0.13 Upper HA LEU 43 - HB ILE 68 4.92 9 0.35 1.20 + + ++ + +++ * # peak 941 # SUP 2.99 HA LEU 43 - HG LEU 74 # SUP 4.27 HA LEU 43 - HB2 LEU 74 # SUP 1.53 Upper QG2 ILE 48 - HG LEU 74 4.38 12 0.52 1.56 + ++ ++++* + + + + # peak 955 # SUP 2.91 QG2 ILE 48 - HB3 LEU 67 # SUP 1.69 Upper HA SER 85 - HB2 PRO 86 3.83 18 0.64 0.81 +++++ ++*++++++++++ # peak 991 # SUP 4.46 HA SER 85 - HB3 PRO 86 # SUP 4.81 HA GLU- 56 - HA1 GLY 58 # SUP 2.38 Upper HA SER 85 - HA PRO 86 3.49 20 0.56 0.68 +++++++++*++++++++++ # peak 1014 # SUP 2.14 HA GLU- 12 - HA HIS+ 14 # SUP 1.11 HA GLU- 50 - HA GLU- 56 # SUP 0.33 HA ARG+ 84 - HA PRO 86 # SUP 0.71 Upper HA LYS+ 44 - HA1 GLY 58 4.83 12 0.44 1.11 * + +++ + +++ + + + # peak 1091 # SUP 4.62 Upper HA LYS+ 44 - HG LEU 74 4.87 9 0.40 1.42 + + * + + + +++ # peak 1094 # SUP 4.39 HA LYS+ 44 - HB ILE 68 # SUP 1.76 HA LYS+ 44 - HG3 PRO 59 # SUP 1.06 HA LYS+ 44 - HB2 LEU 74 # SUP 1.14 Upper HB2 PRO 59 - HA LYS+ 60 3.86 10 0.27 0.75 + ++ +++ * ++ + # peak 1101 # SUP 2.70 HA LYS+ 60 - HB2 PRO 104 # SUP 0.57 HB3 PRO 59 - HA LYS+ 60 # SUP 2.48 Upper QD1 ILE 19 - HB3 MET 97 3.48 8 0.31 1.44 + ++* + + + + # peak 1114 # SUP 3.60 Upper QD1 ILE 48 - HN VAL 62 4.84 6 0.23 1.10 ++ + +* + # peak 1126 # SUP 2.62 Upper QD1 ILE 48 - HN THR 61 4.78 12 0.38 0.71 ++ *++ + ++++ ++ # peak 1129 # SUP 1.82 Upper QD1 ILE 48 - HG LEU 74 3.63 11 0.35 0.98 + +++*+ ++++ + # peak 1153 # SUP 2.65 QD1 ILE 48 - HB3 LEU 67 # SUP 0.94 Upper QD1 ILE 48 - HG LEU 74 5.03 7 0.22 1.05 + *+ + + ++ # peak 1154 # SUP 2.65 Upper HN GLU- 10 - HA ALA 11 4.25 20 0.61 0.61 ++++++++++*+++++++++ # peak 1231 # SUP 1.80 Upper HB3 LEU 67 - HG LEU 74 4.37 10 0.36 0.95 ++ ++ ++++ + * # peak 1365 # SUP 5.46 HB3 LEU 67 - HB ILE 68 # SUP 3.35 Upper HB3 LYS+ 44 - HA1 GLY 58 4.77 6 0.22 1.09 + ++ *+ + # peak 1470 # SUP 3.08 HB3 LYS+ 44 - HA2 GLY 58 # SUP 1.05 Upper QD1 ILE 19 - HE2 LYS+ 20 4.90 7 0.25 1.01 + + + + * ++ # peak 1670 # SUP 2.05 HG12 ILE 19 - HE2 LYS+ 20 # SUP 3.05 HE2 LYS+ 20 - QG2 VAL 94 # SUP 0.11 Upper HB ILE 68 - HG LEU 74 4.71 12 0.47 1.85 * + +++ ++ ++ ++ + # peak 1706 # SUP 5.00 HB ILE 68 - QG2 ILE 100 # SUP 0.57 Upper HB2 LEU 23 - HB3 GLU- 50 4.45 10 0.28 0.59 + ++ + + +++* + # peak 1723 # SUP 0.73 HB2 GLN 16 - HB ILE 29 # SUP 2.27 Upper HG LEU 74 - HB ILE 100 5.10 9 0.41 1.45 + *++ ++ ++ + # peak 1748 # SUP 6.05 Upper HB VAL 62 - HG3 GLU- 64 3.94 8 0.42 1.16 * +++ + + + + # peak 1805 # SUP 0.02 HG3 GLU- 64 - HB3 GLU- 75 # SUP 0.02 HG3 GLU- 64 - HB ILE 101 # SUP 0.02 HB2 GLU- 45 - HG3 GLU- 64 # SUP 0.02 Upper HA ILE 48 - HG3 GLU- 56 4.86 8 0.40 1.72 ++ +++*+ + # peak 1819 # SUP 1.84 HA LYS+ 44 - HG3 GLU- 56 # SUP 0.48 Upper HG3 GLU- 56 - HA1 GLY 58 3.70 14 0.61 1.52 +++ + + ++ ++++++* # peak 1820 # SUP 2.97 HG2 GLU- 45 - HG3 GLU- 56 # SUP 0.55 HG3 GLU- 45 - HG3 GLU- 56 # SUP 0.37 Upper HG3 GLU- 45 - HA1 GLY 58 3.51 6 0.19 0.64 + * +++ + # peak 1838 # SUP 2.30 HG2 GLU- 45 - HA1 GLY 58 # SUP 2.91 HG3 GLU- 45 - HG3 GLU- 56 # SUP 0.37 HB3 LEU 43 - HG3 GLU- 45 # SUP 0.71 Upper QD1 ILE 19 - HB3 LYS+ 20 4.46 12 0.50 1.31 + ++++++* + + ++ # peak 1849 # SUP 3.10 HG12 ILE 19 - HB3 LYS+ 20 # SUP 3.66 HB3 LYS+ 20 - QG2 VAL 94 # SUP 0.24 Upper HB3 PRO 31 - HA MET 97 4.79 8 0.28 1.03 + ++ ++ * ++ # peak 1893 # SUP 0.75 Upper HB3 LYS+ 72 - HA THR 95 4.32 13 0.53 1.28 + ++ +++++* ++ ++ # peak 1913 # SUP 2.35 HB3 LYS+ 72 - HA VAL 94 # SUP 3.06 Upper HG3 MET 97 - HA VAL 99 4.91 9 0.28 0.92 + ++ ++ +++ * # peak 1939 # SUP 2.17 HA2 GLY 30 - HG3 MET 97 # SUP 0.15 HA GLN 16 - HG3 MET 97 # SUP 0.49 Upper HB2 LYS+ 44 - HG LEU 74 4.60 14 0.53 1.29 ++ ++ ++ + *++++++ # peak 2020 # SUP 2.13 HG LEU 43 - HB2 LYS+ 44 # SUP 0.90 Upper HB VAL 47 - QG2 ILE 48 4.89 10 0.30 0.94 + + + ++++++ * # peak 2170 # SUP 4.48 HB VAL 47 - HG LEU 74 # SUP 1.99 Upper HB VAL 13 - HB2 HIS+ 14 2.40 20 0.45 0.62 ++++++++*+++++++++++ # peak 2222 # SUP 2.09 HB3 GLU- 107 - HB2 LYS+ 108 # SUP 2.04 Upper HG12 ILE 19 - HB3 MET 97 4.07 6 0.30 1.46 +*++ ++ # peak 2495 # SUP 3.04 Upper QD2 LEU 67 - HG LEU 74 3.86 6 0.16 0.63 + + + *+ + # peak 2526 # SUP 4.78 HG LEU 74 - HG12 ILE 100 # SUP 4.00 QD2 LEU 67 - HB ILE 68 # SUP 4.34 Upper HG3 ARG+ 84 - HA SER 85 4.73 8 0.29 1.16 ++ ++ * +++ # peak 2535 # SUP 1.06 HG3 ARG+ 84 - HA LEU 90 # SUP 0.02 Upper HA ILE 48 - HG3 PRO 104 3.80 6 0.31 0.99 + + ++ + * # peak 2538 # SUP 4.51 Upper HB2 LYS+ 44 - HG LEU 74 4.39 8 0.26 0.80 + + + +*++ + # peak 2558 # SUP 2.13 HG LEU 74 - HB3 GLU- 75 # SUP 4.28 HB3 GLU- 45 - HG LEU 74 # SUP 2.07 HB2 GLU- 45 - HG LEU 74 # SUP 2.65 Upper HA LEU 43 - QD2 LEU 74 4.56 11 0.46 1.52 ++++ + +++ + + * # peak 2672 # SUP 3.04 HA ILE 48 - QD2 LEU 74 # SUP 1.26 Upper HA ILE 48 - QD2 LEU 74 4.15 10 0.38 1.06 + +++ +* ++ + + # peak 2673 # SUP 1.26 HB2 SER 69 - QD2 LEU 74 # SUP 1.38 HA VAL 62 - QD2 LEU 74 # SUP 0.02 Upper HA1 GLY 30 - HG3 PRO 31 4.42 13 0.40 0.91 + +++ + +++ *+ +++ # peak 2696 # SUP 2.79 Upper QD1 ILE 48 - HA VAL 62 4.43 6 0.21 1.17 + +* + + + # peak 2813 # SUP 3.88 Upper QG1 VAL 99 - QD1 ILE 101 3.89 7 0.26 1.01 +* + ++ + + # peak 3024 # SUP 1.02 QD1 LEU 23 - QG1 VAL 99 # SUP 1.35 Upper HG12 ILE 48 - HG LEU 74 4.20 7 0.28 1.26 +++ + * + + # peak 3346 # SUP 2.44 HG13 ILE 48 - HG LEU 74 # SUP 2.32 HG12 ILE 48 - HB3 LEU 67 # SUP 0.87 HG13 ILE 48 - HB3 LEU 67 # SUP 1.10 Upper QG1 VAL 80 - QD1 LEU 90 2.40 9 0.26 0.90 + ++ +++ *+ + # peak 3350 # SUP 0.70 QG2 VAL 87 - QD1 LEU 90 # SUP 0.02 Upper QD2 LEU 23 - HZ2 TRP 51 5.32 6 0.19 0.56 + * +++ + # peak 3399 # SUP 0.02 QD2 LEU 23 - HN VAL 47 # SUP 0.02 QD2 LEU 23 - QE PHE 34 # SUP 0.02 QD2 LEU 23 - HZ PHE 34 # SUP 0.02 QD2 LEU 23 - QD PHE 34 # SUP 0.02 Upper HB3 SER 69 - QD1 LEU 74 5.50 9 0.30 1.03 ++ + ++ + ++ * # peak 3412 # SUP 2.95 Upper HG2 PRO 31 - HA MET 97 5.45 14 0.57 1.34 + + ++++ ++ *++++ + # peak 3432 # SUP 0.75 Upper HA1 GLY 30 - HG3 LYS+ 32 5.50 6 0.22 1.18 + + + + + * # peak 3456 # SUP 0.96 HD3 PRO 31 - HG3 LYS+ 32 # SUP 3.35 Upper HG12 ILE 19 - HB THR 95 5.50 11 0.41 1.51 + ++ *+++ ++++ # peak 3470 # SUP 1.28 Upper HG13 ILE 19 - HN ILE 68 5.14 19 1.13 2.62 ++++++++++++ +*+++++ # peak 3489 # SUP 0.02 HG13 ILE 19 - HN ASP- 36 # SUP 0.02 Upper HG13 ILE 19 - HB2 HIS+ 98 5.50 7 0.24 1.20 ++++ + * + # peak 3538 # SUP 1.60 HB3 LYS+ 20 - HB2 HIS+ 98 # SUP 1.51 HG LEU 74 - HB2 HIS+ 98 # SUP 0.75 QG2 THR 39 - HB2 HIS+ 98 # SUP 0.34 Upper HG13 ILE 19 - HB3 HIS+ 98 5.50 8 0.31 1.24 + + + ++ + * + # peak 3542 # SUP 1.60 HB3 LYS+ 20 - HB3 HIS+ 98 # SUP 1.46 HG LEU 74 - HB3 HIS+ 98 # SUP 0.75 QG2 THR 39 - HB3 HIS+ 98 # SUP 0.34 Upper HA LYS+ 44 - HB2 GLU- 45 4.93 11 0.27 0.55 ++ ++ + ++ +* + + # peak 3560 # SUP 4.82 HA LYS+ 44 - HB3 GLU- 45 # SUP 4.73 HB3 GLU- 45 - HA ILE 48 # SUP 0.64 HB2 GLU- 45 - HA ILE 48 # SUP 0.57 Upper HA LYS+ 44 - HB2 GLU- 50 5.50 8 0.38 1.66 + * + ++ ++ + # peak 3562 # SUP 1.23 HA ILE 48 - HB2 GLU- 50 # SUP 2.49 Upper HE1 TRP 51 - HB3 LYS+ 55 5.44 8 0.27 1.21 + *+ + ++ + + # peak 3568 # SUP 2.61 Upper QG2 ILE 19 - HG3 MET 97 5.28 6 0.22 0.82 * + + + + + # peak 3623 # SUP 0.02 QG2 ILE 19 - HB VAL 99 # SUP 0.02 HG2 GLN 16 - QG2 ILE 19 # SUP 0.02 Upper HN LEU 43 - HB ILE 68 5.30 9 0.35 1.18 ++ ++ + * ++ + # peak 3695 # SUP 3.47 HB ILE 68 - HN LYS+ 72 # SUP 0.91 Upper HA ASN 15 - HB ILE 29 5.50 14 0.45 0.97 +++++ + +++++ ++* # peak 3715 # SUP 0.41 Upper HB3 LEU 43 - HB3 SER 69 5.50 7 0.31 1.29 + + +* +++ # peak 3726 # SUP 1.38 HB2 LEU 43 - HB3 SER 69 # SUP 1.20 HD3 PRO 31 - HB2 LEU 43 # SUP 0.41 HA1 GLY 30 - HB3 LEU 43 # SUP 0.41 HD3 PRO 31 - HB3 LEU 43 # SUP 0.02 Upper HB ILE 68 - HB3 SER 69 5.50 9 0.25 0.78 + * ++ + + ++ + # peak 3727 # SUP 1.96 HB ILE 68 - HA1 GLY 71 # SUP 0.52 Upper HA1 GLY 58 - HD2 PRO 104 5.26 13 0.40 1.03 ++ + +++*+++ ++ + # peak 3767 # SUP 1.89 Upper HB3 LYS+ 20 - HD3 PRO 31 5.11 8 0.26 1.21 + + +++ + +* # peak 3768 # SUP 3.09 HG13 ILE 19 - HD3 PRO 31 # SUP 0.94 Upper QD1 ILE 19 - HB3 PHE 34 5.50 10 0.34 0.90 + + + *+ + +++ + # peak 3792 # SUP 1.96 QD1 ILE 19 - HD3 PRO 35 # SUP 0.93 Upper HB2 LEU 67 - QD1 ILE 68 3.67 6 0.23 1.07 + * ++ + + # peak 3797 # SUP 3.81 QD1 ILE 68 - HB3 MET 97 # SUP 2.96 QD1 ILE 68 - HB ILE 100 # SUP 1.25 Upper QG2 THR 96 - HB3 MET 97 4.05 11 0.45 1.23 + ++++ * + ++ ++ # peak 3847 # SUP 2.30 QG2 THR 95 - HB3 MET 97 # SUP 1.35 Upper HB2 GLU- 18 - QG1 VAL 94 3.81 13 0.48 1.11 ++ +++ *+++++++ # peak 3849 # SUP 3.68 HB VAL 73 - QG1 VAL 94 # SUP 1.00 Upper HB2 LEU 17 - QG2 VAL 94 4.01 7 0.30 1.20 + + + ++ *+ # peak 3853 # SUP 2.67 QB ALA 91 - QG2 VAL 94 # SUP 1.75 HG13 ILE 19 - QG2 VAL 94 # SUP 0.78 HB3 LYS+ 20 - QG2 VAL 94 # SUP 0.24 Upper HA VAL 73 - HA ILE 100 4.94 12 0.49 1.32 ++++ ++ ++ +*+ + # peak 3882 # SUP 1.06 HA VAL 73 - HA GLN 102 # SUP 0.61 HA VAL 73 - HA ASN 76 # SUP 0.11 HA VAL 73 - HA SER 77 # SUP 0.02 Upper HB3 LYS+ 72 - HA THR 95 4.41 6 0.23 0.90 + + * ++ + # peak 3885 # SUP 2.35 HD3 LYS+ 72 - HA THR 95 # SUP 1.92 Upper HD1 TRP 51 - HD2 PRO 52 5.10 10 0.43 1.16 ++++ ++ + + +* # peak 525 # SUP 3.27 HA ILE 48 - HD1 TRP 51 # SUP 0.63 Upper HE3 TRP 51 - HD2 PRO 52 5.09 17 0.60 1.34 ++++++++++ *+++ +++ # peak 531 # SUP 3.61 HA ILE 48 - HE3 TRP 51 # SUP 2.41 Upper QD TYR 83 - HG3 ARG+ 84 5.02 8 0.21 0.57 *+++ + +++ # peak 551 # SUP 2.92 Upper HN LYS+ 66 - HB2 LEU 67 4.54 11 0.30 0.78 + + +++ + ++ + +* # peak 25 # SUP 1.65 HN LYS+ 66 - HG12 ILE 101 # SUP 1.59 HN LYS+ 66 - HB ILE 100 # SUP 0.71 Upper HN LEU 74 - QG2 ILE 101 4.10 8 0.28 0.82 *+++ + + + + # peak 32 # SUP 3.94 QD1 ILE 68 - HN LEU 74 # SUP 1.91 QG2 ILE 48 - HN LEU 74 # SUP 0.75 Upper HN LEU 74 - HA ILE 101 5.08 8 0.38 1.34 ++ ++ + + * + # peak 37 # SUP 1.88 Upper HA GLU- 75 - HN GLN 102 4.85 8 0.26 0.96 + ++ + *+ ++ # peak 45 # SUP 1.67 HA LYS+ 44 - HN GLN 102 # SUP 1.50 Upper HN MET 97 - HA VAL 99 5.09 14 0.54 1.52 ++++ *+++++ + +++ # peak 70 # SUP 0.93 HA GLN 16 - HN MET 97 # SUP 0.18 HA TYR 83 - HN MET 97 # SUP 0.09 HA2 GLY 30 - HN MET 97 # SUP 0.23 Upper HB ILE 19 - HN THR 96 4.70 11 0.38 1.70 + +++ +++ +*++ # peak 162 # SUP 3.58 HG LEU 17 - HN THR 96 # SUP 2.98 Upper HN TRP 51 - HD2 PRO 52 3.80 11 0.42 0.94 + *+ + +++ ++ ++ # peak 170 # SUP 3.62 HA ILE 48 - HN TRP 51 # SUP 1.58 Upper HN GLU- 18 - HN THR 96 5.42 7 0.33 1.55 + + + + + * + # peak 192 # SUP 4.44 Upper HB2 GLN 16 - HN GLU- 18 4.56 7 0.23 0.89 + + * + + ++ # peak 200 # SUP 2.60 HN GLU- 18 - HB VAL 94 # SUP 1.70 HN GLU- 18 - HB2 ARG+ 84 # SUP 0.53 HN GLU- 10 - HB2 GLN 16 # SUP 0.50 Upper HA LEU 17 - HN THR 96 4.50 11 0.46 1.46 ++ ++++ * + +++ # peak 210 # SUP 2.78 HA LYS+ 72 - HN THR 96 # SUP 0.40 Upper HB2 LEU 17 - HN THR 96 4.48 9 0.33 1.01 + ++ + + ++ *+ # peak 212 # SUP 2.76 HG13 ILE 19 - HN THR 96 # SUP 3.31 HB3 LYS+ 20 - HN THR 96 # SUP 1.59 Upper HB3 LEU 17 - HN THR 96 4.64 17 1.00 1.87 +++ *++++++ ++++++ + # peak 214 # SUP 0.02 HD3 LYS+ 32 - HN THR 96 # SUP 0.02 HB3 LYS+ 32 - HN THR 96 # SUP 0.02 HN THR 96 - HB ILE 100 # SUP 0.02 Upper HN LEU 67 - HG LEU 74 5.03 11 0.41 0.99 ++++ + +* + ++ + # peak 279 # SUP 3.02 Upper HA LEU 90 - HN ALA 93 4.09 17 0.56 1.38 ++++++ +++*++ +++++ # peak 291 # SUP 1.66 Upper HN PHE 21 - HA2 GLY 30 4.17 8 0.23 0.93 + + * + + + + + # peak 312 # SUP 2.16 HN PHE 21 - HA PRO 31 # SUP 1.67 HN PHE 21 - HA VAL 99 # SUP 0.51 Upper HN PHE 21 - HN ILE 29 4.79 7 0.32 1.25 + +++ + *+ # peak 314 # SUP 1.77 Upper HN GLU- 75 - HB3 GLN 102 4.22 11 0.39 1.67 +++ + +++ + ++ * # peak 395 # SUP 0.75 Upper HB3 ARG+ 53 - HN LYS+ 55 3.96 7 0.26 1.01 + *+ + + + + # peak 413 # SUP 1.72 Upper HN SER 69 - HN LYS+ 72 4.46 7 0.28 0.79 + ++*+ + + # peak 447 # SUP 0.59 HN LYS+ 72 - HN THR 95 # SUP 2.12 Upper HG3 MET 97 - HN VAL 99 4.74 9 0.28 1.32 + ++ ++ + ++* # peak 482 # SUP 3.86 HG3 GLU- 18 - HN VAL 99 # SUP 0.28 Upper HB3 LEU 17 - HN LEU 90 3.66 14 0.56 1.06 + ++++ ++++++ *++ # peak 491 # SUP 0.69 Upper QB ALA 91 - HN VAL 94 4.65 18 0.95 1.45 ++++++ ++++++++ +*++ # peak 517 # SUP 1.17 HB3 LYS+ 20 - HN VAL 94 # SUP 0.29 HD3 LYS+ 20 - HN VAL 94 # SUP 0.24 Upper HB3 MET 97 - HN VAL 99 4.92 13 0.56 1.31 + ++ *+++++++ ++ # peak 540 # SUP 4.45 Upper HN VAL 99 - QD1 ILE 101 5.32 8 0.35 1.48 * ++ + + +++ # peak 541 # SUP 1.17 QD1 LEU 23 - HN VAL 99 # SUP 1.54 Upper HA MET 97 - HN VAL 99 4.27 13 0.44 0.92 + ++ +*++++ + +++ # peak 542 # SUP 3.14 HA ILE 68 - HN VAL 99 # SUP 0.91 Upper HN VAL 99 - HA ILE 100 4.50 16 0.55 1.02 + ++ + *+++++++ ++++ # peak 552 # SUP 2.68 Upper HN LYS+ 81 - HG3 ARG+ 84 4.43 7 0.24 0.62 ++ +++* + # peak 707 # SUP 1.87 Upper HN THR 46 - HA1 GLY 58 4.66 16 0.59 0.97 ++++++++++ + * ++++ # peak 714 # SUP 1.16 HN THR 46 - HB2 GLU- 50 # SUP 0.02 Upper HG3 LYS+ 78 - HN LYS+ 81 3.71 18 0.52 0.86 ++++++++ +*++++ ++++ # peak 718 # SUP 3.96 Upper HN GLU- 45 - QG2 VAL 62 4.19 12 0.33 0.84 ++ + ++ ++*++++ # peak 750 # SUP 2.03 HN GLU- 45 - HG LEU 74 # SUP 2.85 Upper HN GLU- 45 - HA1 GLY 58 4.03 18 0.74 1.12 ++* +++++++++++++++ # peak 751 # SUP 2.81 Upper HN GLU- 45 - HG LEU 74 4.82 9 0.28 0.97 ++ + + ++ + * + # peak 762 # SUP 2.85 HG LEU 43 - HN GLU- 45 # SUP 1.08 HN GLU- 45 - HB3 LEU 67 # SUP 0.75 Upper HN LYS+ 44 - HB3 LEU 67 4.59 6 0.23 1.16 + + +* ++ # peak 780 # SUP 1.77 HN LYS+ 44 - HG LEU 74 # SUP 3.20 Upper HN THR 39 - HG LEU 43 4.32 6 0.21 0.64 + *++++ # peak 807 # SUP 0.75 Upper HN VAL 87 - HB2 SER 88 4.13 9 0.26 0.60 + *+++++ + + # peak 871 # SUP 3.20 Upper HN SER 41 - HA ALA 42 4.61 15 0.31 0.43 +++ *+++++ +++ + ++ # peak 934 # SUP 1.31 Upper HB3 LYS+ 55 - HN ASN 57 4.67 6 0.22 0.78 * + ++ + + # peak 945 # SUP 1.04 HN ASN 57 - HG3 PRO 104 # SUP 0.02 Upper HN ILE 48 - HG LEU 74 4.20 9 0.32 1.07 + + +*+ ++ ++ # peak 950 # SUP 2.53 HN ILE 48 - HB3 LEU 67 # SUP 0.84 HZ2 TRP 51 - HG3 LYS+ 55 # SUP 1.80 Upper HD22 ASN 57 - HA1 GLY 58 4.47 7 0.29 1.22 ++ * + + + + # peak 964 # SUP 2.38 Upper HN THR 61 - HB VAL 62 4.82 11 0.62 1.43 + ++ ++ + ++*+ + # peak 1039 # SUP 2.65 HN THR 61 - HG2 GLU- 64 # SUP 0.49 HB2 LYS+ 44 - HN THR 61 # SUP 0.11 Upper QD1 ILE 48 - HN THR 61 4.84 6 0.21 0.55 + *++ + + # peak 1044 # SUP 1.82 HG13 ILE 48 - HN THR 61 # SUP 0.75 HG12 ILE 48 - HN THR 61 # SUP 0.99 Upper HN GLY 71 - QG2 VAL 94 4.23 10 0.41 0.96 + +++ ++ ++ * + # peak 1074 # SUP 1.71 QD1 ILE 19 - HN GLY 71 # SUP 1.57 HG12 ILE 19 - HN GLY 71 # SUP 1.15 Upper HN ARG+ 53 - HB3 GLU- 54 4.02 10 0.34 0.87 + ++ *++ +++ + # peak 1099 # SUP 2.29 HN ARG+ 53 - HB3 GLU- 56 # SUP 0.24 Upper HN ARG+ 53 - HA LYS+ 55 5.29 12 0.35 0.67 ++ ++++ +* ++++ # peak 1101 # SUP 0.65 Upper HN LYS+ 20 - HA2 GLY 30 4.73 6 0.19 0.83 + + ++ +* # peak 1163 # SUP 1.45 HN LYS+ 20 - HA VAL 99 # SUP 0.28 Upper HN VAL 47 - HA ILE 48 4.83 10 0.31 0.67 ++ + + +++*+ + # peak 1170 # SUP 4.69 Upper HN ILE 19 - HA PRO 31 5.50 7 0.26 1.08 ++ + * + + + # peak 1175 # SUP 1.23 HN ILE 19 - HA2 GLY 30 # SUP 0.48 HN ILE 19 - HA VAL 99 # SUP 0.19 Angle PSI LEU 17 116.00 146.00 10 6.74 21.87 + + +*++++ ++ Angle PHI ILE 19 239.00 273.00 15 10.59 25.01 ++ ++ +*+ +++++ +++ Angle PSI ILE 19 124.00 144.00 12 9.15 24.49 +++ ++++ + +* ++ Angle PHI LYS+ 20 204.00 242.00 7 4.81 19.34 + ++ +++ * Angle PSI LYS+ 20 128.00 162.00 6 5.44 35.53 + ++* + + Angle PHI PHE 21 237.00 261.00 13 9.06 35.56 ++ +++++++ + + *+ Angle PSI PHE 21 106.00 132.00 9 5.80 22.12 + ++ + + + ++* Angle PHI ARG+ 22 225.00 267.00 9 6.23 27.21 + + ++ ++ + +* Angle PSI ARG+ 22 107.00 141.00 6 4.49 23.66 + + * + + + Angle PSI ASP- 28 127.00 157.00 6 3.69 16.74 + + + * ++ Angle PSI ILE 29 109.00 149.00 6 4.66 26.89 ++ + * + + Angle PSI PRO 31 128.00 150.00 7 5.68 22.11 + + + + *+ + Angle PSI LYS+ 32 137.00 157.00 16 11.75 24.81 ++++ ++++++ + + ++*+ Angle PHI ALA 33 246.00 278.00 17 12.67 35.67 ++ + ++++++++++ ++*+ Angle PSI ALA 33 120.00 148.00 8 5.20 17.86 + +* + ++++ Angle PHI SER 41 281.00 301.00 6 4.56 16.62 ++ ++* + Angle PSI SER 41 309.00 329.00 8 4.65 16.48 + + + *+ +++ Angle PSI ALA 42 314.00 334.00 10 3.79 9.48 ++ + * ++ +++ + Angle PHI LEU 43 283.00 303.00 10 4.98 16.27 ++ ++ +++ + * + Angle PSI LEU 43 314.00 338.00 11 8.18 24.20 + +*+ ++ +++ + + Angle PHI LYS+ 44 263.00 301.00 12 6.61 20.09 + ++++++ ++ + + * Angle PSI LYS+ 44 314.00 10.00 8 7.46 32.59 + *+ +++ + + Angle PHI GLU- 45 283.00 303.00 7 6.09 24.54 + + + ++* + Angle PSI GLU- 45 311.00 337.00 10 7.42 28.12 *++ + + + ++ + + Angle PHI THR 46 286.00 306.00 15 11.75 26.52 ++ ++++ + ++++ +*+ + Angle PSI THR 46 307.00 333.00 7 3.86 14.74 ++ + +*++ Angle PHI VAL 47 286.00 306.00 8 6.17 20.09 *+ + + + + + + Angle PSI VAL 47 304.00 324.00 10 6.83 23.80 ++ + + ++ + +*+ Angle PHI ILE 48 291.00 311.00 10 6.31 15.42 +* ++ ++ +++ + Angle PSI ILE 48 308.00 328.00 9 5.99 16.12 ++ *++ ++ + + Angle PHI TRP 51 251.00 281.00 7 5.10 18.91 + + + + +*+ Angle PSI TRP 51 110.00 138.00 12 7.60 23.28 *+++++++ ++ + + Angle PHI ARG+ 53 285.00 305.00 15 10.47 23.45 ++ ++ + *++++++++ + Angle PSI ARG+ 53 314.00 334.00 17 10.66 20.82 ++ + ++ *+++++++++++ Angle PHI GLU- 54 256.00 286.00 11 5.67 19.13 + + *++++++++ Angle PHI THR 61 232.00 276.00 15 12.36 24.48 ++++ ++++ ++* ++++ Angle PSI THR 61 147.00 175.00 12 12.09 46.03 ++++ * + + ++++ + Angle PHI VAL 62 289.00 309.00 15 10.70 26.57 ++ +++ + +* +++++++ Angle PSI VAL 62 316.00 336.00 6 3.90 24.05 + +* ++ + Angle PHI VAL 65 225.00 259.00 6 3.20 10.84 +++ * + + Angle PSI VAL 65 92.00 130.00 15 11.36 31.87 ++ +*++++++ +++ + + Angle PHI LYS+ 66 235.00 281.00 10 6.30 28.25 + ++* +++ + + + Angle PSI LYS+ 66 118.00 152.00 7 6.66 30.10 + +* + + + + Angle PHI LEU 67 223.00 259.00 15 10.74 29.52 ++*++ ++ ++ +++++ + Angle PSI LEU 67 135.00 155.00 14 12.80 33.42 + +*+ ++++ + + ++++ Angle PHI ILE 68 227.00 253.00 15 19.26 51.94 +++++ +++ +++++ +* Angle PSI ILE 68 110.00 146.00 6 5.17 28.93 + + + + * + Angle PHI SER 69 218.00 274.00 9 5.24 19.87 + + + + ++* + + Angle PSI SER 69 110.00 134.00 10 7.77 21.06 ++ +++ + *+ ++ Angle PHI LYS+ 72 235.00 261.00 10 5.64 16.72 + *+ +++ +++ + Angle PSI LYS+ 72 116.00 150.00 15 13.24 35.11 ++++ ++ + *++++ +++ Angle PHI VAL 73 244.00 278.00 14 10.07 30.74 ++++++* ++ ++ + ++ Angle PSI VAL 73 107.00 137.00 10 7.88 32.72 +++ +* + ++ + + Angle PHI THR 79 222.00 272.00 12 6.94 19.07 +++ ++ + +++ * + + Angle PHI VAL 80 284.00 304.00 7 3.50 10.26 + *+ + + + + Angle PSI VAL 80 313.00 333.00 12 6.87 14.34 * + +++ + ++ ++ ++ Angle PHI LEU 90 254.00 298.00 9 5.37 15.96 ++++ + ++* + Angle PSI GLY 92 349.00 11.00 13 7.44 15.74 +++++ + +++ ++ *+ Angle PHI ALA 93 251.00 297.00 16 14.71 26.74 +++++ ++ ++*+ +++++ Angle PSI ALA 93 109.00 151.00 15 13.38 33.73 +++++ ++* ++ +++++ Angle PHI VAL 94 245.00 279.00 7 4.80 24.10 + + + + *+ + Angle PHI THR 95 219.00 273.00 11 6.79 24.38 +++ + ++* +++ + Angle PSI THR 95 113.00 139.00 19 22.83 44.92 ++++++++++ ++++++*++ Angle PHI THR 96 246.00 294.00 9 10.16 63.96 + + ++ *++ + + Angle PSI THR 96 116.00 146.00 14 19.07 72.31 +++++ ++ +* +++ ++ Angle PHI MET 97 248.00 292.00 13 14.72 53.79 +++ + + ++* +++ ++ Angle PSI MET 97 120.00 166.00 16 13.57 29.01 + ++ +++*++++++++ + Angle PHI HIS+ 98 248.00 288.00 16 17.18 57.04 + +++ +++++++++ ++* Angle PSI HIS+ 98 121.00 149.00 18 25.95 57.62 ++++++ +++++++*++++ Angle PHI VAL 99 242.00 268.00 14 14.36 38.76 ++ ++++++ +++ *+ + Angle PSI VAL 99 121.00 143.00 16 17.38 49.45 ++++ *+ ++++ ++++++ Angle PHI ILE 100 227.00 273.00 11 11.16 44.83 + + *+ ++ ++ ++ + Angle PSI ILE 100 113.00 143.00 7 8.05 37.72 + *+ + + + + Angle PHI ILE 101 252.00 274.00 11 10.33 48.96 ++ + ++ + + + +*+ Angle PSI ILE 101 107.00 131.00 11 7.16 25.76 ++*+++ ++ + + + Angle PHI GLN 102 231.00 287.00 12 8.86 25.87 +++ + ++++* +++ Angle PSI GLN 102 122.00 152.00 8 6.05 19.26 + +++ + +*+ 130 violated distance constraints. 77 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 7.61 +/- 1.41 A (6.17..11.27 A) Average heavy atom RMSD to mean : 8.70 +/- 1.46 A (6.62..11.27 A)