#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1hwu s LYS 2 N 0.00 0.96 -0.14 0.03 -0.14 -0.12 -2.19 119.74 118.14 1hwu s LYS 2 Ca 0.00 -1.26 -0.02 0.00 -1.36 0.00 0.00 55.97 53.33 1hwu s LYS 2 Cb 0.00 -0.69 -0.02 0.00 -1.68 0.00 0.00 37.83 35.43 1hwu s LYS 2 CO 0.00 0.11 -0.07 -1.14 -0.76 0.00 0.00 175.35 173.50 1hwu s GLN 3 N -2.97 3.54 -0.17 1.68 0.74 0.57 -0.59 119.66 122.46 1hwu s GLN 3 Ca 0.09 -0.57 -0.03 0.00 0.05 0.00 0.00 55.36 54.91 1hwu s GLN 3 Cb -0.02 -2.81 -0.02 0.00 1.10 0.00 0.00 33.01 31.26 1hwu s GLN 3 CO 0.01 0.26 -0.07 0.08 -0.55 0.00 0.00 175.29 175.02 1hwu s VAL 4 N 0.29 3.40 -0.10 1.34 1.01 0.47 -1.03 120.40 125.78 1hwu s VAL 4 Ca -0.05 -0.51 0.03 0.00 0.00 0.00 0.00 61.98 61.44 1hwu s VAL 4 Cb -0.15 -2.50 0.01 0.00 0.00 0.00 0.00 36.38 33.75 1hwu s VAL 4 CO 0.04 0.47 -0.19 -0.89 0.00 0.00 0.00 175.10 174.53 1hwu s THR 5 N 0.83 1.75 -0.02 3.92 2.01 0.06 -0.43 115.64 123.77 1hwu s THR 5 Ca -0.02 -0.82 0.03 0.00 0.31 0.00 0.00 61.69 61.19 1hwu s THR 5 Cb -0.15 -1.55 -0.00 0.00 0.01 0.00 0.00 72.50 70.81 1hwu s THR 5 CO 0.01 0.49 -0.12 0.00 -0.69 0.00 0.00 174.62 174.32 1hwu s ALA 6 N 0.65 1.02 -0.30 7.40 0.00 -0.76 0.64 121.76 130.41 1hwu s ALA 6 Ca -0.13 -0.48 -0.04 0.00 0.00 0.00 0.00 51.96 51.31 1hwu s ALA 6 Cb -0.16 -0.30 0.03 0.00 0.00 0.00 0.00 23.12 22.69 1hwu s ALA 6 CO 0.03 0.22 0.03 0.42 0.00 0.00 0.00 175.76 176.46 1hwu s ILE 7 N -0.11 3.39 0.32 0.00 1.01 -0.80 -0.52 121.20 124.49 1hwu s ILE 7 Ca 0.02 -1.09 0.04 0.00 0.00 0.00 0.00 60.65 59.61 1hwu s ILE 7 Cb -0.07 -2.85 -0.06 0.00 0.01 0.00 0.00 42.46 39.49 1hwu s ILE 7 CO 0.00 -0.02 0.06 0.27 0.00 0.00 0.00 174.94 175.25 1hwu s ILE 8 N 1.36 1.17 0.42 2.92 -4.36 -0.38 -3.02 121.20 119.31 1hwu s ILE 8 Ca -0.01 -2.00 -0.24 0.00 -0.26 0.00 0.00 60.65 58.13 1hwu s ILE 8 Cb -0.18 -2.78 -0.08 0.00 1.25 0.00 0.00 42.46 40.66 1hwu s ILE 8 CO 0.00 -0.01 1.18 -0.54 0.24 0.00 0.00 174.94 175.81 1hwu s LYS 9 N -3.90 3.95 0.44 0.37 1.02 -1.26 -1.51 119.74 118.86 1hwu s LYS 9 Ca 0.37 1.84 0.19 0.00 0.02 0.00 0.00 55.97 58.39 1hwu s LYS 9 Cb 0.09 -2.59 1.05 0.00 -0.52 0.00 0.00 37.83 35.85 1hwu s LYS 9 CO 0.15 -0.41 1.94 -1.00 -0.92 0.00 0.00 175.35 175.12 1hwu h PRO 10 N 2.44 0.00 -0.02 -1.68 0.13 -1.89 -1.89 132.00 129.09 1hwu h PRO 10 Ca -0.49 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.64 1hwu h PRO 10 Cb 1.24 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.37 1hwu h PRO 10 CO 0.62 0.23 0.00 1.97 -0.23 0.00 0.00 178.00 180.59 1hwu n PHE 11 N -3.92 0.03 1.02 1.56 1.16 -1.26 -2.28 117.46 113.76 1hwu n PHE 11 Ca -0.02 -0.01 0.11 0.00 -1.87 0.00 0.00 57.45 55.66 1hwu n PHE 11 Cb 0.32 0.00 0.03 0.00 -1.61 0.00 0.00 39.48 38.22 1hwu n PHE 11 CO 0.00 0.00 0.00 1.63 -1.87 0.00 0.00 176.76 176.52 1hwu n LYS 12 N -0.64 1.38 0.16 3.97 4.76 -0.71 -4.59 118.16 122.48 1hwu n LYS 12 Ca 0.18 -1.13 -0.14 0.00 -2.87 0.00 0.00 58.31 54.35 1hwu n LYS 12 Cb 0.13 -1.48 -0.07 0.00 -1.84 0.00 0.00 35.03 31.77 1hwu n LYS 12 CO 0.00 0.00 0.00 1.25 -1.37 0.00 0.00 177.40 177.28 1hwu h LEU 13 N 2.75 -0.31 -1.50 -0.35 6.46 -1.58 0.49 115.31 121.27 1hwu h LEU 13 Ca 0.00 0.02 0.05 0.00 -0.12 0.00 0.00 57.88 57.83 1hwu h LEU 13 Cb 0.78 0.09 -0.04 0.00 -0.73 0.00 0.00 40.66 40.77 1hwu h LEU 13 CO 0.00 -0.21 0.40 0.44 -0.62 0.00 0.00 178.44 178.45 1hwu h ASP 14 N -0.34 0.54 0.02 1.25 3.32 -1.85 -0.51 116.42 118.86 1hwu h ASP 14 Ca -0.03 -0.00 -0.18 0.00 0.02 0.00 0.00 57.03 56.84 1hwu h ASP 14 Cb 0.27 -0.12 -0.00 0.00 0.22 0.00 0.00 39.33 39.70 1hwu h ASP 14 CO 0.04 0.36 -0.65 -0.08 -1.72 0.00 0.00 179.24 177.18 1hwu h GLU 15 N 0.62 0.60 -0.36 3.56 4.81 -1.63 -1.24 114.58 120.93 1hwu h GLU 15 Ca 0.26 -0.43 -0.08 0.00 -0.13 0.00 0.00 59.36 58.98 1hwu h GLU 15 Cb 0.23 0.07 -0.01 0.00 0.63 0.00 0.00 28.75 29.67 1hwu h GLU 15 CO -0.08 1.05 -0.09 0.28 -0.73 0.00 0.00 179.01 179.45 1hwu h VAL 16 N 0.44 1.28 -0.75 0.32 2.07 -0.55 -0.99 116.25 118.07 1hwu h VAL 16 Ca -0.02 -1.16 -0.02 0.00 0.82 0.00 0.00 66.70 66.32 1hwu h VAL 16 Cb 1.23 1.30 -0.03 0.00 -1.52 0.00 0.00 31.29 32.26 1hwu h VAL 16 CO 0.12 0.38 0.37 -0.09 0.02 0.00 0.00 177.57 178.38 1hwu h ARG 17 N 0.48 1.06 -0.44 1.57 2.43 -0.88 -0.89 114.38 117.71 1hwu h ARG 17 Ca 0.09 -0.15 -0.08 0.00 -0.81 0.00 0.00 59.98 59.03 1hwu h ARG 17 Cb 0.60 -0.20 -0.01 0.00 -0.42 0.00 0.00 29.97 29.94 1hwu h ARG 17 CO 0.04 0.82 -0.05 1.49 -1.51 0.00 0.00 179.97 180.76 1hwu h GLU 18 N 1.04 0.81 -0.17 0.20 4.81 -1.04 -1.28 114.58 118.95 1hwu h GLU 18 Ca 0.26 -0.28 -0.11 0.00 -0.13 0.00 0.00 59.36 59.10 1hwu h GLU 18 Cb 0.09 -0.06 -0.01 0.00 0.63 0.00 0.00 28.75 29.40 1hwu h GLU 18 CO -0.04 0.90 -0.35 0.66 -0.73 0.00 0.00 179.01 179.45 1hwu h SER 19 N 0.65 0.37 -0.34 1.04 4.64 -0.98 -2.60 113.55 116.34 1hwu h SER 19 Ca 0.12 -0.15 -0.04 0.00 -0.47 0.00 0.00 61.79 61.26 1hwu h SER 19 Cb 0.56 -0.10 -0.01 0.00 -0.31 0.00 0.00 62.40 62.54 1hwu h SER 19 CO 0.03 0.70 0.06 -0.07 -0.87 0.00 0.00 176.83 176.69 1hwu h LEU 20 N 0.31 0.53 -2.07 5.97 3.38 -0.97 -3.03 115.31 119.43 1hwu h LEU 20 Ca 0.04 -0.25 0.03 0.00 0.09 0.00 0.00 57.88 57.78 1hwu h LEU 20 Cb 0.77 -0.14 -0.00 0.00 0.09 0.00 0.00 40.66 41.38 1hwu h LEU 20 CO 0.06 0.65 0.08 0.00 0.09 0.00 0.00 178.44 179.31 1hwu h ALA 21 N 0.90 2.02 0.00 1.53 0.00 -1.11 -1.34 119.26 121.26 1hwu h ALA 21 Ca 0.10 -0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.98 1hwu h ALA 21 Cb 0.34 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.13 1hwu h ALA 21 CO 0.01 -0.13 -0.12 0.93 0.00 0.00 0.00 179.25 179.94 1hwu h GLU 22 N 0.00 0.00 -0.43 0.00 5.08 -1.34 -2.45 114.58 115.44 1hwu h GLU 22 Ca 0.05 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.41 1hwu h GLU 22 Cb 0.20 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.45 1hwu h GLU 22 CO -0.00 0.12 0.00 0.28 -1.00 0.00 0.00 179.01 178.41 1hwu n VAL 23 N -3.24 1.52 -0.91 3.13 0.31 -0.59 -4.96 118.33 113.58 1hwu n VAL 23 Ca 0.01 -1.26 0.00 0.00 -0.01 0.00 0.00 64.34 63.07 1hwu n VAL 23 Cb 0.39 0.23 0.00 0.00 -0.91 0.00 0.00 33.84 33.55 1hwu n VAL 23 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1hwu n GLY 24 N 0.50 0.48 3.42 2.92 0.00 -0.92 -4.92 105.19 106.67 1hwu n GLY 24 Ca 0.18 -0.57 -0.37 0.00 0.00 0.00 0.00 46.02 45.27 1hwu n GLY 24 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1hwu s VAL 25 N -2.00 4.30 0.00 1.61 1.01 -0.67 -4.97 120.40 119.68 1hwu s VAL 25 Ca 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 61.98 61.63 1hwu s VAL 25 Cb 0.00 -3.10 0.00 0.00 0.00 0.00 0.00 36.38 33.28 1hwu s VAL 25 CO 0.00 0.22 0.00 0.35 0.00 0.00 0.00 175.10 175.67 1hwu n THR 26 N 4.93 0.00 -2.75 3.92 -2.24 -1.26 -2.93 114.28 113.94 1hwu n THR 26 Ca -0.15 -0.01 -0.44 0.00 -2.27 0.00 0.00 64.05 61.18 1hwu n THR 26 Cb 0.50 0.28 0.00 0.00 -2.10 0.00 0.00 70.33 69.02 1hwu n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1hwu n GLY 27 N 1.15 3.41 3.85 3.38 0.00 -1.26 -4.99 105.19 110.73 1hwu n GLY 27 Ca 0.00 -1.89 -0.34 0.00 0.00 0.00 0.00 46.02 43.79 1hwu n GLY 27 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1hwu s LEU 28 N 1.96 4.22 -0.15 0.99 1.43 -1.26 -4.76 118.68 121.11 1hwu s LEU 28 Ca 0.45 1.15 -0.02 0.00 -1.03 0.00 0.00 54.13 54.69 1hwu s LEU 28 Cb 0.01 -3.64 -0.02 0.00 0.03 0.00 0.00 46.19 42.57 1hwu s LEU 28 CO 0.02 -0.04 -0.09 -0.89 0.23 0.00 0.00 176.35 175.58 1hwu s THR 29 N -1.70 3.30 -0.11 5.49 2.01 -0.98 -4.96 115.64 118.68 1hwu s THR 29 Ca 0.45 -0.56 0.02 0.00 0.31 0.00 0.00 61.69 61.91 1hwu s THR 29 Cb -0.13 -2.42 0.01 0.00 0.01 0.00 0.00 72.50 69.97 1hwu s THR 29 CO 0.20 0.50 -0.18 -0.69 -0.69 0.00 0.00 174.62 173.76 1hwu s VAL 30 N 0.53 1.67 -0.06 3.82 1.01 -1.26 -0.21 120.40 125.90 1hwu s VAL 30 Ca -0.07 -0.75 0.04 0.00 0.00 0.00 0.00 61.98 61.20 1hwu s VAL 30 Cb -0.15 -1.51 0.00 0.00 0.00 0.00 0.00 36.38 34.72 1hwu s VAL 30 CO 0.03 0.48 -0.19 -0.89 0.00 0.00 0.00 175.10 174.53 1hwu s THR 31 N 0.88 1.62 -0.23 3.92 2.01 -0.42 -4.99 115.64 118.43 1hwu s THR 31 Ca -0.08 -0.79 -0.29 0.00 0.31 0.00 0.00 61.69 60.84 1hwu s THR 31 Cb -0.15 -1.41 0.00 0.00 0.01 0.00 0.00 72.50 70.96 1hwu s THR 31 CO -0.01 0.46 1.12 -1.61 -0.69 0.00 0.00 174.62 173.89 1hwu s GLU 32 N 0.23 4.20 0.36 4.92 2.02 -1.26 -0.70 118.70 128.47 1hwu s GLU 32 Ca -0.10 1.38 0.01 0.00 0.02 0.00 0.00 54.97 56.28 1hwu s GLU 32 Cb -0.14 -3.70 -0.00 0.00 0.10 0.00 0.00 34.13 30.38 1hwu s GLU 32 CO 0.04 -0.72 0.05 1.33 0.02 0.00 0.00 175.26 175.98 1hwu n VAL 33 N 5.47 0.00 -4.41 2.63 0.24 -0.79 -4.96 118.33 116.52 1hwu n VAL 33 Ca 0.13 -1.86 -0.20 0.00 -2.04 0.00 0.00 64.34 60.37 1hwu n VAL 33 Cb 0.46 0.49 -0.14 0.00 -1.47 0.00 0.00 33.84 33.18 1hwu n VAL 33 CO 0.00 0.00 0.00 -0.54 -2.14 0.00 0.00 176.83 174.15 1hwu s LYS 34 N -3.34 0.92 -0.00 7.34 -0.14 -1.26 -1.74 119.74 121.52 1hwu s LYS 34 Ca 0.06 -0.61 0.00 0.00 -1.36 0.00 0.00 55.97 54.06 1hwu s LYS 34 Cb 0.00 -0.90 -0.00 0.00 -1.68 0.00 0.00 37.83 35.25 1hwu s LYS 34 CO 0.05 0.23 -0.00 0.41 -0.76 0.00 0.00 175.35 175.28 1hwu n GLY 35 N 2.26 -0.00 3.72 -3.33 0.00 -1.26 -4.91 105.19 101.67 1hwu n GLY 35 Ca -0.16 -0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.44 1hwu n GLY 35 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1hwu s PRO 57 N -2.00 4.43 0.35 1.61 0.04 -1.26 -5.26 135.00 132.91 1hwu s PRO 57 Ca -0.00 1.81 0.04 0.00 0.04 0.00 0.00 61.00 62.89 1hwu s PRO 57 Cb 0.00 -3.33 -0.03 0.00 0.04 0.00 0.00 34.50 31.18 1hwu s PRO 57 CO 0.00 -0.25 0.15 0.15 0.04 0.00 0.00 177.00 177.09 1hwu s LYS 58 N 0.92 1.74 -0.01 4.56 1.02 -0.71 -4.55 119.74 122.70 1hwu s LYS 58 Ca 0.59 -2.02 0.06 0.00 0.02 0.00 0.00 55.97 54.62 1hwu s LYS 58 Cb -0.30 -0.30 -0.02 0.00 -0.52 0.00 0.00 37.83 36.69 1hwu s LYS 58 CO 0.30 -0.46 -0.20 0.08 -0.92 0.00 0.00 175.35 174.15 1hwu s VAL 59 N -3.42 1.58 -0.17 3.17 1.01 -0.57 -1.89 120.40 120.10 1hwu s VAL 59 Ca 0.32 -0.88 -0.06 0.00 0.00 0.00 0.00 61.98 61.36 1hwu s VAL 59 Cb 0.04 -1.31 -0.04 0.00 0.00 0.00 0.00 36.38 35.07 1hwu s VAL 59 CO 0.17 0.43 0.04 -0.75 0.00 0.00 0.00 175.10 174.99 1hwu s LYS 60 N -0.52 3.86 -0.06 2.72 2.20 0.12 -1.25 119.74 126.81 1hwu s LYS 60 Ca 0.08 -0.37 0.04 0.00 -0.36 0.00 0.00 55.97 55.36 1hwu s LYS 60 Cb -0.08 -3.14 -0.02 0.00 -1.51 0.00 0.00 37.83 33.08 1hwu s LYS 60 CO -0.01 0.31 -0.18 0.42 -0.36 0.00 0.00 175.35 175.54 1hwu s ILE 61 N 0.24 2.70 -0.01 5.43 1.01 0.32 -1.30 121.20 129.59 1hwu s ILE 61 Ca 0.03 -0.84 0.04 0.00 0.00 0.00 0.00 60.65 59.88 1hwu s ILE 61 Cb -0.13 -2.04 -0.01 0.00 0.01 0.00 0.00 42.46 40.29 1hwu s ILE 61 CO 0.01 0.57 -0.13 -1.61 0.00 0.00 0.00 174.94 173.78 1hwu s GLU 62 N -0.39 1.00 0.01 2.79 2.02 0.70 -1.82 118.70 123.01 1hwu s GLU 62 Ca 0.04 -0.47 -0.03 0.00 0.02 0.00 0.00 54.97 54.53 1hwu s GLU 62 Cb -0.12 -0.97 -0.01 0.00 0.10 0.00 0.00 34.13 33.13 1hwu s GLU 62 CO 0.02 0.26 0.04 0.08 0.02 0.00 0.00 175.26 175.68 1hwu s VAL 63 N -0.34 0.09 -0.29 2.63 1.01 0.43 -2.33 120.40 121.60 1hwu s VAL 63 Ca 0.04 -0.72 -0.06 0.00 0.00 0.00 0.00 61.98 61.24 1hwu s VAL 63 Cb -0.05 -0.30 0.01 0.00 0.00 0.00 0.00 36.38 36.04 1hwu s VAL 63 CO -0.00 -0.40 0.05 -0.69 0.00 0.00 0.00 175.10 174.06 1hwu s VAL 64 N -1.25 3.77 0.29 2.92 1.01 -1.26 -0.40 120.40 125.48 1hwu s VAL 64 Ca -0.14 -0.75 0.04 0.00 0.00 0.00 0.00 61.98 61.14 1hwu s VAL 64 Cb -0.08 -2.94 -0.06 0.00 0.00 0.00 0.00 36.38 33.30 1hwu s VAL 64 CO 0.00 0.10 0.02 0.68 0.00 0.00 0.00 175.10 175.90 1hwu s VAL 65 N 1.47 1.24 0.52 2.92 -7.23 0.24 -4.94 120.40 114.62 1hwu s VAL 65 Ca 0.02 -2.04 -0.22 0.00 -1.81 0.00 0.00 61.98 57.94 1hwu s VAL 65 Cb -0.17 -2.59 -0.07 0.00 0.56 0.00 0.00 36.38 34.11 1hwu s VAL 65 CO 0.01 -0.16 1.17 -0.67 -0.31 0.00 0.00 175.10 175.15 1hwu n ASP 66 N -0.59 1.86 -0.29 4.85 -0.08 -1.26 -0.94 116.55 120.10 1hwu n ASP 66 Ca -0.04 0.96 0.27 0.00 -1.51 0.00 0.00 54.79 54.47 1hwu n ASP 66 Cb 0.65 -1.47 0.61 0.00 2.34 0.00 0.00 41.12 43.25 1hwu n ASP 66 CO 0.00 0.00 0.00 0.44 0.12 0.00 0.00 177.20 177.76 1hwu h ASP 67 N 1.28 0.25 1.08 1.67 5.19 -1.93 -0.94 116.42 123.02 1hwu h ASP 67 Ca -0.49 0.04 0.00 0.00 -0.62 0.00 0.00 57.03 55.97 1hwu h ASP 67 Cb 1.33 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.84 1hwu h ASP 67 CO 0.56 0.05 0.00 0.29 -3.12 0.00 0.00 179.24 177.02 1hwu n LYS 68 N -4.44 0.05 0.00 3.56 5.02 -1.26 -2.57 118.16 118.53 1hwu n LYS 68 Ca 0.24 0.05 0.11 0.00 -2.02 0.00 0.00 58.31 56.69 1hwu n LYS 68 Cb 0.98 -1.56 0.05 0.00 -0.02 0.00 0.00 35.03 34.49 1hwu n LYS 68 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1hwu n VAL 69 N -1.65 0.00 -0.06 -0.18 0.31 -0.36 -4.51 118.33 111.88 1hwu n VAL 69 Ca 0.07 -0.10 -0.08 0.00 -0.01 0.00 0.00 64.34 64.21 1hwu n VAL 69 Cb 0.35 0.87 -0.02 0.00 -0.91 0.00 0.00 33.84 34.14 1hwu n VAL 69 CO 0.00 0.00 0.00 0.58 -1.32 0.00 0.00 176.83 176.09 1hwu h VAL 70 N 0.98 0.90 0.02 2.52 2.07 -1.51 -2.55 116.25 118.68 1hwu h VAL 70 Ca 0.00 -0.05 0.02 0.00 0.82 0.00 0.00 66.70 67.49 1hwu h VAL 70 Cb 0.58 0.73 -0.03 0.00 -1.52 0.00 0.00 31.29 31.06 1hwu h VAL 70 CO 0.00 0.03 -0.18 -0.33 0.02 0.00 0.00 177.57 177.10 1hwu h GLU 71 N 0.15 -0.30 -0.22 1.57 5.08 -1.81 -1.21 114.58 117.85 1hwu h GLU 71 Ca 0.11 0.02 0.05 0.00 -1.00 0.00 0.00 59.36 58.54 1hwu h GLU 71 Cb 0.10 0.07 -0.07 0.00 0.50 0.00 0.00 28.75 29.35 1hwu h GLU 71 CO -0.14 -0.20 -0.43 1.96 -1.00 0.00 0.00 179.01 179.20 1hwu h GLN 72 N -0.31 -0.43 -0.33 2.33 4.20 -1.82 -1.61 115.11 117.14 1hwu h GLN 72 Ca 0.05 0.03 0.03 0.00 0.06 0.00 0.00 58.65 58.82 1hwu h GLN 72 Cb 0.37 0.10 -0.03 0.00 0.30 0.00 0.00 27.48 28.22 1hwu h GLN 72 CO -0.16 -0.29 0.13 0.00 -0.67 0.00 0.00 178.83 177.85 1hwu h ALA 73 N 0.18 0.39 -0.36 3.87 0.00 -1.25 0.20 119.26 122.29 1hwu h ALA 73 Ca 0.09 0.03 0.03 0.00 0.00 0.00 0.00 54.91 55.06 1hwu h ALA 73 Cb 0.62 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.36 1hwu h ALA 73 CO -0.45 -0.25 0.16 0.28 0.00 0.00 0.00 179.25 178.98 1hwu h VAL 74 N 0.29 0.95 -0.44 0.00 2.07 -0.93 -1.11 116.25 117.08 1hwu h VAL 74 Ca 0.14 -0.11 -0.02 0.00 0.82 0.00 0.00 66.70 67.53 1hwu h VAL 74 Cb 0.09 0.59 -0.02 0.00 -1.52 0.00 0.00 31.29 30.43 1hwu h VAL 74 CO -0.13 0.06 0.19 0.44 0.02 0.00 0.00 177.57 178.15 1hwu h ASP 75 N 0.33 0.56 0.58 0.57 3.32 -0.89 -1.04 116.42 119.84 1hwu h ASP 75 Ca 0.15 -0.05 -0.15 0.00 0.02 0.00 0.00 57.03 57.00 1hwu h ASP 75 Cb 0.09 -0.14 -0.02 0.00 0.22 0.00 0.00 39.33 39.48 1hwu h ASP 75 CO -0.13 0.49 -0.70 0.00 -1.72 0.00 0.00 179.24 177.19 1hwu h ALA 76 N 1.59 0.80 -0.22 3.45 0.00 0.24 -2.82 119.26 122.31 1hwu h ALA 76 Ca 0.15 -0.62 -0.13 0.00 0.00 0.00 0.00 54.91 54.31 1hwu h ALA 76 Cb 0.10 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 17.80 1hwu h ALA 76 CO -0.02 0.83 -0.38 0.82 0.00 0.00 0.00 179.25 180.50 1hwu h ILE 77 N 0.07 1.32 -0.64 0.00 2.04 -0.71 -2.87 117.51 116.71 1hwu h ILE 77 Ca -0.01 -1.59 -0.02 0.00 1.00 0.00 0.00 64.86 64.24 1hwu h ILE 77 Cb 1.23 1.80 -0.03 0.00 -0.74 0.00 0.00 36.82 39.09 1hwu h ILE 77 CO 0.10 0.50 0.34 0.40 0.00 0.00 0.00 178.15 179.49 1hwu h ILE 78 N 0.34 1.21 -0.42 -0.67 2.04 -1.22 0.69 117.51 119.48 1hwu h ILE 78 Ca 0.01 -0.54 -0.05 0.00 1.00 0.00 0.00 64.86 65.28 1hwu h ILE 78 Cb 0.97 0.39 -0.02 0.00 -0.74 0.00 0.00 36.82 37.42 1hwu h ILE 78 CO 0.09 0.23 0.05 0.11 0.00 0.00 0.00 178.15 178.63 1hwu h LYS 79 N 0.88 0.70 0.04 2.37 1.57 -1.54 -2.75 116.57 117.85 1hwu h LYS 79 Ca 0.23 -0.20 -0.23 0.00 -1.87 0.00 0.00 60.65 58.57 1hwu h LYS 79 Cb 0.06 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.28 1hwu h LYS 79 CO -0.03 0.76 -1.08 0.00 -0.57 0.00 0.00 179.45 178.52 1hwu h ALA 80 N 0.92 0.27 0.00 3.86 0.00 -1.35 -3.36 119.26 119.61 1hwu h ALA 80 Ca 0.12 -0.89 -0.01 0.00 0.00 0.00 0.00 54.91 54.13 1hwu h ALA 80 Cb 0.41 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 18.09 1hwu h ALA 80 CO 0.01 1.14 -0.97 0.00 0.00 0.00 0.00 179.25 179.43 1hwu h ALA 81 N 0.86 0.55 -2.97 0.00 0.00 -0.89 -3.43 119.26 113.37 1hwu h ALA 81 Ca -0.05 -0.07 -0.54 0.00 0.00 0.00 0.00 54.91 54.24 1hwu h ALA 81 Cb 1.83 0.02 0.13 0.00 0.00 0.00 0.00 17.79 19.77 1hwu h ALA 81 CO 0.16 0.08 0.57 0.50 0.00 0.00 0.00 179.25 180.55 1hwu s ARG 82 N -3.32 3.13 0.00 0.00 3.52 -1.04 -4.89 118.95 116.36 1hwu s ARG 82 Ca -0.00 2.11 0.00 0.00 -0.13 0.00 0.00 55.73 57.71 1hwu s ARG 82 Cb 0.09 -2.19 0.00 0.00 -1.56 0.00 0.00 34.95 31.29 1hwu s ARG 82 CO 0.78 -1.16 0.00 -2.37 -0.81 0.00 0.00 175.30 171.75 1hwu n THR 83 N -1.12 0.00 -0.03 4.11 5.66 -1.26 -5.02 114.28 116.62 1hwu n THR 83 Ca 0.11 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.11 1hwu n THR 83 Cb 0.46 -0.19 0.00 0.00 -1.55 0.00 0.00 70.33 69.05 1hwu n THR 83 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1hwu n GLY 84 N 1.23 0.35 3.92 1.09 0.00 -1.26 -5.07 105.19 105.45 1hwu n GLY 84 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 1hwu n GLY 84 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1hwu s LYS 85 N -0.95 3.45 0.27 1.61 1.02 -1.26 -5.06 119.74 118.82 1hwu s LYS 85 Ca 0.00 -0.45 -0.30 0.00 0.02 0.00 0.00 55.97 55.24 1hwu s LYS 85 Cb 0.00 -3.02 -0.10 0.00 -0.52 0.00 0.00 37.83 34.19 1hwu s LYS 85 CO 0.00 0.59 1.48 0.42 -0.92 0.00 0.00 175.35 176.91 1hwu s ILE 86 N -1.56 2.48 0.00 2.17 1.01 -1.26 -2.92 121.20 121.12 1hwu s ILE 86 Ca 0.35 0.41 0.00 0.00 0.00 0.00 0.00 60.65 61.41 1hwu s ILE 86 Cb -0.13 -3.26 0.00 0.00 0.01 0.00 0.00 42.46 39.08 1hwu s ILE 86 CO 0.28 0.07 0.00 0.61 0.00 0.00 0.00 174.94 175.90 1hwu n GLY 87 N 2.05 0.94 0.27 6.18 0.00 -1.26 -5.00 105.19 108.37 1hwu n GLY 87 Ca 0.07 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.20 1hwu n GLY 87 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1hwu h ASP 88 N 0.00 0.00 -5.00 1.61 3.32 -1.91 -3.43 116.42 111.01 1hwu h ASP 88 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1hwu h ASP 88 Cb 0.00 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.55 1hwu h ASP 88 CO 0.00 0.04 0.00 0.61 -1.72 0.00 0.00 179.24 178.17 1hwu n GLY 89 N -1.26 0.13 3.22 2.75 0.00 -1.26 -4.25 105.19 104.52 1hwu n GLY 89 Ca -0.03 -2.29 -0.09 0.00 0.00 0.00 0.00 46.02 43.61 1hwu n GLY 89 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1hwu s LYS 90 N -0.23 0.90 -0.02 1.61 1.02 -1.17 -5.00 119.74 116.84 1hwu s LYS 90 Ca 0.00 -1.09 0.07 0.00 0.02 0.00 0.00 55.97 54.97 1hwu s LYS 90 Cb 0.00 0.32 -0.02 0.00 -0.52 0.00 0.00 37.83 37.62 1hwu s LYS 90 CO 0.00 -0.28 -0.24 0.42 -0.92 0.00 0.00 175.35 174.32 1hwu s ILE 91 N -3.91 1.94 0.07 2.17 1.01 -1.26 -1.91 121.20 119.32 1hwu s ILE 91 Ca 0.10 -1.05 0.07 0.00 0.00 0.00 0.00 60.65 59.78 1hwu s ILE 91 Cb 0.05 -1.62 -0.03 0.00 0.01 0.00 0.00 42.46 40.87 1hwu s ILE 91 CO -0.07 0.55 -0.19 -0.36 0.00 0.00 0.00 174.94 174.87 1hwu s PHE 92 N -0.51 1.67 -0.06 3.97 0.40 0.21 -4.98 117.98 118.68 1hwu s PHE 92 Ca 0.08 -0.40 0.05 0.00 -0.60 0.00 0.00 56.93 56.06 1hwu s PHE 92 Cb -0.10 -0.95 -0.01 0.00 0.51 0.00 0.00 43.02 42.47 1hwu s PHE 92 CO -0.00 0.14 -0.22 0.08 0.70 0.00 0.00 175.22 175.91 1hwu s VAL 93 N -1.03 2.30 0.05 -0.44 1.01 -1.26 -0.76 120.40 120.26 1hwu s VAL 93 Ca 0.05 -0.98 0.00 0.00 0.00 0.00 0.00 61.98 61.05 1hwu s VAL 93 Cb -0.09 -1.86 -0.03 0.00 0.00 0.00 0.00 36.38 34.40 1hwu s VAL 93 CO 0.03 0.57 -0.04 -1.10 0.00 0.00 0.00 175.10 174.56 1hwu s GLN 94 N -0.20 0.56 0.38 2.72 -0.21 -0.20 -4.98 119.66 117.73 1hwu s GLN 94 Ca -0.02 -1.02 -0.24 0.00 0.02 0.00 0.00 55.36 54.10 1hwu s GLN 94 Cb -0.13 0.06 -0.10 0.00 1.00 0.00 0.00 33.01 33.84 1hwu s GLN 94 CO 0.03 -0.06 1.00 -1.21 -2.12 0.00 0.00 175.29 172.93 1hwu s GLU 95 N -2.96 4.32 -0.17 2.91 0.41 -1.26 -0.32 118.70 121.63 1hwu s GLU 95 Ca -0.00 1.38 0.01 0.00 -0.41 0.00 0.00 54.97 55.94 1hwu s GLU 95 Cb 0.01 -2.57 0.02 0.00 -1.78 0.00 0.00 34.13 29.81 1hwu s GLU 95 CO -0.05 0.02 -0.17 0.08 -0.49 0.00 0.00 175.26 174.65 1hwu s VAL 96 N -1.73 1.85 0.15 2.63 1.01 -0.93 -4.76 120.40 118.62 1hwu s VAL 96 Ca 0.56 -0.84 0.08 0.00 0.00 0.00 0.00 61.98 61.77 1hwu s VAL 96 Cb -0.19 -1.71 -0.17 0.00 0.00 0.00 0.00 36.38 34.31 1hwu s VAL 96 CO 0.24 0.48 1.35 1.05 0.00 0.00 0.00 175.10 178.21 1hwu h GLU 97 N 7.98 0.00 -3.71 2.72 4.11 -1.97 -3.40 114.58 120.31 1hwu h GLU 97 Ca -0.41 -0.01 -0.20 0.00 0.07 0.00 0.00 59.36 58.81 1hwu h GLU 97 Cb 1.13 0.00 -0.25 0.00 0.50 0.00 0.00 28.75 30.14 1hwu h GLU 97 CO 0.58 0.92 -0.66 -0.65 0.07 0.00 0.00 179.01 179.28 1hwu s GLN 98 N -2.91 0.17 -0.05 1.06 -0.21 -1.26 -4.99 119.66 111.48 1hwu s GLN 98 Ca 0.00 -0.18 0.01 0.00 0.02 0.00 0.00 55.36 55.22 1hwu s GLN 98 Cb 0.11 0.07 0.02 0.00 1.00 0.00 0.00 33.01 34.20 1hwu s GLN 98 CO 0.81 -0.03 -0.07 0.08 -2.12 0.00 0.00 175.29 173.96 1hwu s VAL 99 N -0.55 0.68 -0.04 1.09 1.01 -1.26 -5.14 120.40 116.19 1hwu s VAL 99 Ca -0.06 -0.22 0.04 0.00 0.00 0.00 0.00 61.98 61.74 1hwu s VAL 99 Cb -0.04 -0.67 -0.00 0.00 0.00 0.00 0.00 36.38 35.67 1hwu s VAL 99 CO -0.00 0.25 -0.14 -0.63 0.00 0.00 0.00 175.10 174.58 1hwu s ILE 100 N 0.78 1.22 -0.23 2.22 1.01 -1.26 -5.11 121.20 119.83 1hwu s ILE 100 Ca -0.12 -0.60 -0.16 0.00 0.00 0.00 0.00 60.65 59.77 1hwu s ILE 100 Cb -0.14 -1.06 -0.04 0.00 0.01 0.00 0.00 42.46 41.23 1hwu s ILE 100 CO 0.01 0.36 0.41 -0.60 0.00 0.00 0.00 174.94 175.12 1hwu s ARG 101 N 0.08 4.10 0.03 2.79 3.52 -1.26 -4.98 118.95 123.24 1hwu s ARG 101 Ca -0.03 0.16 -0.25 0.00 -0.13 0.00 0.00 55.73 55.48 1hwu s ARG 101 Cb -0.10 -3.60 -0.18 0.00 -1.56 0.00 0.00 34.95 29.51 1hwu s ARG 101 CO 0.02 -0.17 1.43 0.82 -0.81 0.00 0.00 175.30 176.59 1hwu h ILE 102 N 5.21 1.02 -0.84 4.11 2.04 -1.99 0.85 117.51 127.91 1hwu h ILE 102 Ca -0.33 -0.56 0.21 0.00 1.00 0.00 0.00 64.86 65.18 1hwu h ILE 102 Cb 1.16 1.37 -0.13 0.00 -0.74 0.00 0.00 36.82 38.48 1hwu h ILE 102 CO 0.69 0.13 0.22 -0.09 0.00 0.00 0.00 178.15 179.11 1hwu h ARG 103 N -0.42 0.23 0.00 2.37 2.43 -2.08 -3.24 114.38 113.67 1hwu h ARG 103 Ca -0.02 -0.01 -0.00 0.00 -0.81 0.00 0.00 59.98 59.14 1hwu h ARG 103 Cb 0.34 -0.05 -0.00 0.00 -0.42 0.00 0.00 29.97 29.84 1hwu h ARG 103 CO 0.03 0.15 -1.36 0.25 -1.51 0.00 0.00 179.97 177.53 1hwu n THR 104 N -5.20 0.00 -0.92 0.20 -2.24 -1.20 -5.32 114.28 99.60 1hwu n THR 104 Ca 0.19 -0.18 0.00 0.00 -2.27 0.00 0.00 64.05 61.79 1hwu n THR 104 Cb 0.61 0.32 0.00 0.00 -2.10 0.00 0.00 70.33 69.16 1hwu n THR 104 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11