#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 2.29 -0.16 0.03 -0.14 0.15 -1.98 119.74 119.94 1hwu s LYS 2 Ca 0.00 -0.83 -0.17 0.00 -1.36 0.00 0.00 55.97 53.61 1hwu s LYS 2 Cb 0.00 -2.24 -0.04 0.00 -1.68 0.00 0.00 37.83 33.87 1hwu s LYS 2 CO 0.00 0.59 0.44 -1.14 -0.76 0.00 0.00 175.35 174.48 1hwu s GLN 3 N -0.88 4.26 -0.24 1.68 0.74 0.03 -0.74 119.66 124.51 1hwu s GLN 3 Ca 0.12 0.33 -0.09 0.00 0.05 0.00 0.00 55.36 55.77 1hwu s GLN 3 Cb -0.10 -3.48 -0.04 0.00 1.10 0.00 0.00 33.01 30.48 1hwu s GLN 3 CO 0.01 0.06 0.11 0.08 -0.55 0.00 0.00 175.29 175.00 1hwu s VAL 4 N 0.97 4.82 0.00 1.34 1.01 0.33 -2.14 120.40 126.74 1hwu s VAL 4 Ca 0.23 -0.00 0.03 0.00 0.00 0.00 0.00 61.98 62.23 1hwu s VAL 4 Cb -0.15 -3.24 -0.03 0.00 0.00 0.00 0.00 36.38 32.96 1hwu s VAL 4 CO 0.09 0.35 -0.07 -0.89 0.00 0.00 0.00 175.10 174.58 1hwu s THR 5 N 1.22 3.65 0.02 3.92 2.01 -0.35 -1.49 115.64 124.61 1hwu s THR 5 Ca 0.06 -0.77 0.01 0.00 0.31 0.00 0.00 61.69 61.29 1hwu s THR 5 Cb -0.14 -2.58 -0.01 0.00 0.01 0.00 0.00 72.50 69.77 1hwu s THR 5 CO 0.05 0.40 -0.04 0.00 -0.69 0.00 0.00 174.62 174.34 1hwu s ALA 6 N -0.99 0.22 -0.29 7.40 0.00 -0.28 0.10 121.76 127.92 1hwu s ALA 6 Ca 0.17 -0.46 0.02 0.00 0.00 0.00 0.00 51.96 51.69 1hwu s ALA 6 Cb -0.11 0.07 0.07 0.00 0.00 0.00 0.00 23.12 23.15 1hwu s ALA 6 CO 0.07 -0.07 -0.05 0.42 0.00 0.00 0.00 175.76 176.13 1hwu s ILE 7 N -1.00 2.33 0.37 0.00 1.01 -0.69 -0.26 121.20 122.97 1hwu s ILE 7 Ca -0.09 -1.77 0.04 0.00 0.00 0.00 0.00 60.65 58.83 1hwu s ILE 7 Cb -0.07 -2.45 -0.06 0.00 0.01 0.00 0.00 42.46 39.89 1hwu s ILE 7 CO -0.00 -0.18 0.05 0.27 0.00 0.00 0.00 174.94 175.08 1hwu s ILE 8 N 1.08 1.30 0.44 2.92 -4.36 -0.32 -2.34 121.20 119.91 1hwu s ILE 8 Ca -0.04 -2.00 -0.24 0.00 -0.26 0.00 0.00 60.65 58.11 1hwu s ILE 8 Cb -0.20 -2.74 -0.08 0.00 1.25 0.00 0.00 42.46 40.69 1hwu s ILE 8 CO -0.05 0.00 1.16 -0.54 0.24 0.00 0.00 174.94 175.75 1hwu s LYS 9 N -3.83 3.88 0.18 0.37 1.02 -1.26 -1.33 119.74 118.77 1hwu s LYS 9 Ca 0.32 1.79 -0.15 0.00 0.02 0.00 0.00 55.97 57.95 1hwu s LYS 9 Cb 0.08 -2.51 0.17 0.00 -0.52 0.00 0.00 37.83 35.05 1hwu s LYS 9 CO 0.15 -0.45 1.67 -1.35 -0.92 0.00 0.00 175.35 174.45 1hwu h PRO 10 N 2.28 0.06 0.00 -1.68 0.11 -1.88 -2.24 132.00 128.65 1hwu h PRO 10 Ca -0.49 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.62 1hwu h PRO 10 Cb 1.24 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.34 1hwu h PRO 10 CO 0.61 0.04 0.00 1.19 -0.21 0.00 0.00 178.00 179.63 1hwu n PHE 11 N -5.28 0.00 1.06 0.65 0.99 -1.26 -2.44 117.46 111.18 1hwu n PHE 11 Ca 0.05 0.00 0.12 0.00 -0.00 0.00 0.00 57.45 57.62 1hwu n PHE 11 Cb 0.26 -0.03 0.31 0.00 -1.00 0.00 0.00 39.48 39.03 1hwu n PHE 11 CO 0.00 0.00 0.00 1.63 -0.00 0.00 0.00 176.76 178.39 1hwu n LYS 12 N -1.03 2.03 0.38 -1.08 4.76 -0.84 -4.55 118.16 117.84 1hwu n LYS 12 Ca 0.20 -1.53 -0.19 0.00 -2.87 0.00 0.00 58.31 53.92 1hwu n LYS 12 Cb 0.11 -1.46 -0.10 0.00 -1.84 0.00 0.00 35.03 31.74 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 3.39 -1.27 -0.93 -0.35 6.46 -1.61 -2.07 115.31 118.93 1hwu h LEU 13 Ca 0.00 0.08 0.21 0.00 -0.12 0.00 0.00 57.88 58.05 1hwu h LEU 13 Cb 0.73 0.39 -0.12 0.00 -0.73 0.00 0.00 40.66 40.93 1hwu h LEU 13 CO 0.00 -0.72 0.48 0.44 -0.62 0.00 0.00 178.44 178.02 1hwu h ASP 14 N -1.12 0.51 -0.12 1.25 3.32 -1.85 0.16 116.42 118.56 1hwu h ASP 14 Ca -0.09 0.13 -0.04 0.00 0.02 0.00 0.00 57.03 57.05 1hwu h ASP 14 Cb 0.93 0.07 -0.00 0.00 0.22 0.00 0.00 39.33 40.54 1hwu h ASP 14 CO 0.05 0.09 -0.08 -0.33 -1.72 0.00 0.00 179.24 177.25 1hwu h GLU 15 N 0.53 0.28 -0.21 3.56 5.08 -1.84 -0.97 114.58 121.00 1hwu h GLU 15 Ca 0.57 -0.13 0.03 0.00 -1.00 0.00 0.00 59.36 58.82 1hwu h GLU 15 Cb 1.02 -0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.24 1hwu h GLU 15 CO -0.47 0.64 0.05 0.28 -1.00 0.00 0.00 179.01 178.51 1hwu h VAL 16 N -0.09 0.92 -0.13 3.13 2.07 -0.61 0.11 116.25 121.65 1hwu h VAL 16 Ca 0.03 -0.05 0.05 0.00 0.82 0.00 0.00 66.70 67.55 1hwu h VAL 16 Cb 0.57 0.77 -0.06 0.00 -1.52 0.00 0.00 31.29 31.05 1hwu h VAL 16 CO 0.02 0.02 -0.24 -0.09 0.02 0.00 0.00 177.57 177.31 1hwu h ARG 17 N 0.14 -0.29 -0.80 1.57 2.43 -0.96 -0.46 114.38 116.00 1hwu h ARG 17 Ca 0.09 0.02 -0.01 0.00 -0.81 0.00 0.00 59.98 59.27 1hwu h ARG 17 Cb 0.08 0.07 -0.04 0.00 -0.42 0.00 0.00 29.97 29.66 1hwu h ARG 17 CO -0.12 -0.19 0.46 0.93 -1.51 0.00 0.00 179.97 179.54 1hwu h GLU 18 N -0.30 1.09 -0.51 0.20 4.39 -0.74 -1.95 114.58 116.76 1hwu h GLU 18 Ca 0.10 -0.11 -0.11 0.00 0.34 0.00 0.00 59.36 59.58 1hwu h GLU 18 Cb 0.45 -0.22 -0.02 0.00 -0.10 0.00 0.00 28.75 28.86 1hwu h GLU 18 CO -0.30 0.78 -0.12 1.03 -1.16 0.00 0.00 179.01 179.24 1hwu h SER 19 N 1.10 0.96 -0.45 1.42 0.87 -0.20 -2.17 113.55 115.08 1hwu h SER 19 Ca 0.28 -0.32 0.04 0.00 -1.23 0.00 0.00 61.79 60.57 1hwu h SER 19 Cb -0.01 -0.26 -0.04 0.00 -0.44 0.00 0.00 62.40 61.65 1hwu h SER 19 CO -0.05 1.09 0.21 -0.07 -0.53 0.00 0.00 176.83 177.48 1hwu h LEU 20 N 0.86 0.30 -2.00 2.23 -0.00 -0.83 -2.82 115.31 113.05 1hwu h LEU 20 Ca 0.13 0.03 -0.02 0.00 -0.00 0.00 0.00 57.88 58.02 1hwu h LEU 20 Cb 0.67 -0.03 -0.00 0.00 -0.00 0.00 0.00 40.66 41.30 1hwu h LEU 20 CO 0.05 0.22 -0.10 0.00 -0.00 0.00 0.00 178.44 178.60 1hwu h ALA 21 N 1.25 1.47 -0.06 1.53 0.00 -0.82 0.15 119.26 122.77 1hwu h ALA 21 Ca 0.20 -0.09 -0.10 0.00 0.00 0.00 0.00 54.91 54.91 1hwu h ALA 21 Cb 0.12 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1hwu h ALA 21 CO -0.15 0.12 -0.44 0.93 0.00 0.00 0.00 179.25 179.72 1hwu h GLU 22 N 0.00 0.13 -0.64 0.00 5.08 -1.15 -0.35 114.58 117.66 1hwu h GLU 22 Ca -0.00 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.29 1hwu h GLU 22 Cb 0.23 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.48 1hwu h GLU 22 CO 0.01 0.55 0.00 1.33 -1.00 0.00 0.00 179.01 179.91 1hwu n VAL 23 N -4.00 1.72 -0.85 3.13 0.24 -0.44 -4.93 118.33 113.19 1hwu n VAL 23 Ca -0.02 -1.04 0.00 0.00 -2.04 0.00 0.00 64.34 61.24 1hwu n VAL 23 Cb 0.49 -0.01 0.00 0.00 -1.47 0.00 0.00 33.84 32.84 1hwu n VAL 23 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1hwu n GLY 24 N 0.93 0.59 3.50 7.63 0.00 -0.14 -4.99 105.19 112.70 1hwu n GLY 24 Ca 0.22 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.85 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 -2.07 4.97 0.32 1.61 1.01 0.39 -4.96 120.40 121.67 1hwu s VAL 25 Ca 0.00 -0.25 0.04 0.00 0.00 0.00 0.00 61.98 61.77 1hwu s VAL 25 Cb 0.00 -3.52 -0.01 0.00 0.00 0.00 0.00 36.38 32.85 1hwu s VAL 25 CO 0.00 0.07 0.14 0.35 0.00 0.00 0.00 175.10 175.66 1hwu n THR 26 N 5.04 0.00 -0.62 3.92 -2.24 -1.26 -3.07 114.28 116.05 1hwu n THR 26 Ca -0.13 -1.93 0.00 0.00 -2.27 0.00 0.00 64.05 59.72 1hwu n THR 26 Cb 0.50 0.75 0.00 0.00 -2.10 0.00 0.00 70.33 69.48 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 -0.27 1.21 3.77 3.38 0.00 -1.26 -4.95 105.19 107.07 1hwu n GLY 27 Ca -0.02 -0.35 -0.41 0.00 0.00 0.00 0.00 46.02 45.24 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 0.00 4.34 -0.17 0.99 1.43 -1.26 -4.75 118.68 119.25 1hwu s LEU 28 Ca 0.00 2.87 -0.07 0.00 -1.03 0.00 0.00 54.13 55.91 1hwu s LEU 28 Cb 0.00 -3.70 -0.04 0.00 0.03 0.00 0.00 46.19 42.48 1hwu s LEU 28 CO 0.00 -0.77 0.05 -0.89 0.23 0.00 0.00 176.35 174.97 1hwu s THR 29 N -1.15 4.67 -0.12 5.49 2.01 -0.30 -4.96 115.64 121.28 1hwu s THR 29 Ca 0.52 -0.08 0.02 0.00 0.31 0.00 0.00 61.69 62.46 1hwu s THR 29 Cb -0.43 -3.09 -0.01 0.00 0.01 0.00 0.00 72.50 68.98 1hwu s THR 29 CO 0.58 0.48 -0.18 -0.69 -0.69 0.00 0.00 174.62 174.12 1hwu s VAL 30 N 0.27 2.62 -0.05 3.82 1.01 -1.26 -1.46 120.40 125.34 1hwu s VAL 30 Ca 0.03 -0.82 0.04 0.00 0.00 0.00 0.00 61.98 61.23 1hwu s VAL 30 Cb -0.12 -2.07 0.00 0.00 0.00 0.00 0.00 36.38 34.19 1hwu s VAL 30 CO 0.01 0.54 -0.17 -0.89 0.00 0.00 0.00 175.10 174.59 1hwu s THR 31 N 0.38 1.43 -0.01 3.92 2.01 -0.11 -4.99 115.64 118.27 1hwu s THR 31 Ca -0.14 -0.69 -0.30 0.00 0.31 0.00 0.00 61.69 60.87 1hwu s THR 31 Cb -0.17 -1.24 -0.03 0.00 0.01 0.00 0.00 72.50 71.07 1hwu s THR 31 CO 0.07 0.41 1.01 -1.61 -0.69 0.00 0.00 174.62 173.81 1hwu s GLU 32 N 0.22 4.53 0.25 4.92 2.02 -1.26 -0.51 118.70 128.86 1hwu s GLU 32 Ca -0.08 1.45 0.01 0.00 0.02 0.00 0.00 54.97 56.37 1hwu s GLU 32 Cb -0.13 -3.46 -0.04 0.00 0.10 0.00 0.00 34.13 30.59 1hwu s GLU 32 CO 0.03 -0.11 0.12 0.14 0.02 0.00 0.00 175.26 175.47 1hwu s VAL 33 N 1.16 0.29 0.07 2.63 -7.23 -0.87 -4.93 120.40 111.52 1hwu s VAL 33 Ca 0.52 -2.00 0.05 0.00 -1.81 0.00 0.00 61.98 58.74 1hwu s VAL 33 Cb -0.22 -2.56 -0.04 0.00 0.56 0.00 0.00 36.38 34.12 1hwu s VAL 33 CO 0.27 0.00 -0.04 -0.54 -0.31 0.00 0.00 175.10 174.48 1hwu s LYS 34 N -4.03 2.45 0.36 4.82 -0.14 -1.26 -0.85 119.74 121.09 1hwu s LYS 34 Ca 0.38 -0.85 0.04 0.00 -1.36 0.00 0.00 55.97 54.18 1hwu s LYS 34 Cb 0.07 -2.48 -0.05 0.00 -1.68 0.00 0.00 37.83 33.69 1hwu s LYS 34 CO 0.14 0.55 0.06 0.20 -0.76 0.00 0.00 175.35 175.54 1hwu s GLY 35 N -2.07 2.27 -0.08 -3.33 0.00 -0.71 -4.90 107.32 98.51 1hwu s GLY 35 Ca 0.23 -1.82 0.05 0.00 0.00 0.00 0.00 44.72 43.17 1hwu s GLY 35 CO 0.15 -1.87 -0.24 -1.36 0.00 0.00 0.00 173.10 169.78 1hwu s PHE 36 N -3.21 2.45 0.00 1.90 0.40 -1.26 -1.21 117.98 117.05 1hwu s PHE 36 Ca 0.32 -0.90 0.00 0.00 -0.60 0.00 0.00 56.93 55.75 1hwu s PHE 36 Cb 0.07 -1.63 0.00 0.00 0.51 0.00 0.00 43.02 41.97 1hwu s PHE 36 CO 0.15 -0.34 0.00 0.41 0.70 0.00 0.00 175.22 176.14 1hwu n GLY 37 N 3.33 0.43 0.01 4.36 0.00 0.12 -4.98 105.19 108.47 1hwu n GLY 37 Ca -0.19 0.00 -0.00 0.00 0.00 0.00 0.00 46.02 45.83 1hwu n GLY 37 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1hwu n TYR 51 N 0.00 0.00 -3.01 1.61 9.36 -1.26 -4.84 117.16 119.02 1hwu n TYR 51 Ca 0.00 0.00 -0.42 0.00 3.32 0.00 0.00 57.90 60.80 1hwu n TYR 51 Cb 0.00 -0.01 -0.06 0.00 -0.63 0.00 0.00 39.34 38.64 1hwu n TYR 51 CO 0.00 0.00 0.00 0.08 0.22 0.00 0.00 176.86 177.16 1hwu s VAL 52 N 0.00 4.77 0.41 2.97 1.01 -1.26 -5.02 120.40 123.29 1hwu s VAL 52 Ca 0.00 0.69 -0.26 0.00 0.00 0.00 0.00 61.98 62.41 1hwu s VAL 52 Cb -0.01 -4.19 -0.09 0.00 0.00 0.00 0.00 36.38 32.10 1hwu s VAL 52 CO 0.00 -0.45 1.34 -0.69 0.00 0.00 0.00 175.10 175.30 1hwu s VAL 53 N 3.00 2.46 0.00 2.92 1.01 -1.26 -4.99 120.40 123.54 1hwu s VAL 53 Ca 0.29 0.42 0.00 0.00 0.00 0.00 0.00 61.98 62.68 1hwu s VAL 53 Cb -0.13 -3.25 0.00 0.00 0.00 0.00 0.00 36.38 33.00 1hwu s VAL 53 CO 0.17 0.06 0.00 -0.67 0.00 0.00 0.00 175.10 174.67 1hwu n ASP 54 N 0.09 0.00 -4.66 3.32 2.03 -1.26 -3.98 116.55 112.08 1hwu n ASP 54 Ca 0.04 0.00 -0.42 0.00 0.52 0.00 0.00 54.79 54.92 1hwu n ASP 54 Cb 0.43 -0.36 -0.03 0.00 -0.72 0.00 0.00 41.12 40.45 1hwu n ASP 54 CO 0.00 0.00 0.00 -0.36 -1.92 0.00 0.00 177.20 174.92 1hwu s PHE 55 N -0.84 2.02 0.03 -0.67 0.40 -1.26 0.15 117.98 117.80 1hwu s PHE 55 Ca 0.00 0.21 0.06 0.00 -0.60 0.00 0.00 56.93 56.60 1hwu s PHE 55 Cb 0.00 -3.91 -0.02 0.00 0.51 0.00 0.00 43.02 39.59 1hwu s PHE 55 CO 0.00 -3.83 -0.18 -0.51 0.70 0.00 0.00 175.22 171.40 1hwu s LEU 56 N 3.91 2.13 0.24 -0.37 1.43 -0.35 -4.93 118.68 120.75 1hwu s LEU 56 Ca 0.73 -0.45 -0.30 0.00 -1.03 0.00 0.00 54.13 53.08 1hwu s LEU 56 Cb -0.34 -0.85 -0.11 0.00 0.03 0.00 0.00 46.19 44.92 1hwu s LEU 56 CO 0.30 0.14 1.55 -2.84 0.23 0.00 0.00 176.35 175.72 1hwu s PRO 57 N -0.96 4.19 0.27 1.29 0.02 -1.26 -1.73 135.00 136.82 1hwu s PRO 57 Ca 0.06 2.44 -0.01 0.00 0.02 0.00 0.00 61.00 63.51 1hwu s PRO 57 Cb -0.08 -3.08 -0.02 0.00 0.02 0.00 0.00 34.50 31.33 1hwu s PRO 57 CO 0.01 -0.56 0.28 0.15 -0.33 0.00 0.00 177.00 176.55 1hwu s LYS 58 N 0.02 1.53 -0.03 5.54 -0.14 -0.03 -4.51 119.74 122.12 1hwu s LYS 58 Ca 0.64 -1.71 0.02 0.00 -1.36 0.00 0.00 55.97 53.56 1hwu s LYS 58 Cb -0.45 0.35 0.01 0.00 -1.68 0.00 0.00 37.83 36.06 1hwu s LYS 58 CO 0.42 -0.57 -0.06 0.08 -0.76 0.00 0.00 175.35 174.46 1hwu s VAL 59 N -3.74 0.55 -0.13 3.17 1.01 -0.44 -2.05 120.40 118.76 1hwu s VAL 59 Ca 0.36 -0.20 -0.04 0.00 0.00 0.00 0.00 61.98 62.10 1hwu s VAL 59 Cb 0.03 -0.52 -0.03 0.00 0.00 0.00 0.00 36.38 35.86 1hwu s VAL 59 CO 0.17 0.20 -0.00 -0.75 0.00 0.00 0.00 175.10 174.72 1hwu s LYS 60 N 0.47 3.45 -0.02 2.72 2.20 0.33 -1.18 119.74 127.70 1hwu s LYS 60 Ca -0.06 -0.44 0.06 0.00 -0.36 0.00 0.00 55.97 55.17 1hwu s LYS 60 Cb -0.10 -2.92 -0.02 0.00 -1.51 0.00 0.00 37.83 33.28 1hwu s LYS 60 CO 0.00 0.44 -0.19 0.42 -0.36 0.00 0.00 175.35 175.66 1hwu s ILE 61 N -0.15 2.65 -0.02 5.43 1.01 0.64 -0.93 121.20 129.83 1hwu s ILE 61 Ca 0.04 -0.94 0.00 0.00 0.00 0.00 0.00 60.65 59.75 1hwu s ILE 61 Cb -0.13 -2.02 0.02 0.00 0.01 0.00 0.00 42.46 40.35 1hwu s ILE 61 CO 0.02 0.54 0.00 -1.61 0.00 0.00 0.00 174.94 173.89 1hwu s GLU 62 N -0.81 0.25 -0.02 2.79 2.02 -0.54 -1.12 118.70 121.26 1hwu s GLU 62 Ca 0.11 0.06 -0.04 0.00 0.02 0.00 0.00 54.97 55.13 1hwu s GLU 62 Cb -0.10 -0.41 0.00 0.00 0.10 0.00 0.00 34.13 33.72 1hwu s GLU 62 CO 0.01 -0.11 0.09 0.14 0.02 0.00 0.00 175.26 175.41 1hwu s VAL 63 N 0.86 0.03 -0.20 2.63 -7.23 -0.56 -1.15 120.40 114.78 1hwu s VAL 63 Ca -0.08 -0.28 -0.05 0.00 -1.81 0.00 0.00 61.98 59.75 1hwu s VAL 63 Cb -0.12 -0.23 -0.02 0.00 0.56 0.00 0.00 36.38 36.57 1hwu s VAL 63 CO -0.02 -0.15 0.01 -0.69 -0.31 0.00 0.00 175.10 173.94 1hwu s VAL 64 N -0.48 4.01 0.18 1.32 1.01 -1.26 0.12 120.40 125.30 1hwu s VAL 64 Ca -0.06 -0.29 0.08 0.00 0.00 0.00 0.00 61.98 61.71 1hwu s VAL 64 Cb -0.04 -2.82 -0.04 0.00 0.00 0.00 0.00 36.38 33.48 1hwu s VAL 64 CO 0.00 0.42 -0.15 0.68 0.00 0.00 0.00 175.10 176.05 1hwu s VAL 65 N 1.05 1.68 0.69 2.92 -7.23 0.08 -4.96 120.40 114.63 1hwu s VAL 65 Ca 0.02 -2.08 -0.16 0.00 -1.81 0.00 0.00 61.98 57.95 1hwu s VAL 65 Cb -0.14 -1.92 0.02 0.00 0.56 0.00 0.00 36.38 34.89 1hwu s VAL 65 CO 0.02 -0.51 1.25 -0.62 -0.31 0.00 0.00 175.10 174.92 1hwu s ASP 66 N -3.05 4.37 0.31 4.85 3.68 -1.26 -0.67 116.67 124.90 1hwu s ASP 66 Ca 0.19 2.48 0.08 0.00 2.13 0.00 0.00 52.55 57.43 1hwu s ASP 66 Cb -0.02 -2.60 0.86 0.00 -1.45 0.00 0.00 42.92 39.70 1hwu s ASP 66 CO 0.06 -2.15 1.71 0.44 0.13 0.00 0.00 175.17 175.36 1hwu h ASP 67 N 0.09 0.54 0.81 -0.34 5.19 -1.93 -2.00 116.42 118.79 1hwu h ASP 67 Ca -0.49 0.15 0.00 0.00 -0.62 0.00 0.00 57.03 56.07 1hwu h ASP 67 Cb 1.31 0.08 0.00 0.00 0.18 0.00 0.00 39.33 40.90 1hwu h ASP 67 CO 0.51 0.04 0.00 0.29 -3.12 0.00 0.00 179.24 176.96 1hwu n LYS 68 N -4.96 0.04 0.03 3.56 5.02 -1.26 -3.30 118.16 117.29 1hwu n LYS 68 Ca 0.26 0.07 0.11 0.00 -2.02 0.00 0.00 58.31 56.73 1hwu n LYS 68 Cb 0.74 -1.50 0.02 0.00 -0.02 0.00 0.00 35.03 34.27 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 -1.48 0.18 -0.08 -0.18 0.31 -0.75 -4.55 118.33 111.78 1hwu n VAL 69 Ca 0.07 -0.26 -0.08 0.00 -0.01 0.00 0.00 64.34 64.06 1hwu n VAL 69 Cb 0.28 0.18 -0.01 0.00 -0.91 0.00 0.00 33.84 33.38 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 0.00 0.31 -0.30 2.52 2.07 -1.65 -0.37 116.25 118.83 1hwu h VAL 70 Ca 0.00 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.57 1hwu h VAL 70 Cb 0.75 0.31 -0.05 0.00 -1.52 0.00 0.00 31.29 30.78 1hwu h VAL 70 CO 0.00 0.00 0.02 -0.33 0.02 0.00 0.00 177.57 177.28 1hwu h GLU 71 N -0.25 0.11 0.00 1.57 5.08 -1.83 -0.99 114.58 118.26 1hwu h GLU 71 Ca 0.16 -0.01 -0.04 0.00 -1.00 0.00 0.00 59.36 58.47 1hwu h GLU 71 Cb 0.50 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.72 1hwu h GLU 71 CO -0.47 0.07 -0.19 -0.56 -1.00 0.00 0.00 179.01 176.86 1hwu h GLN 72 N 0.11 0.00 -0.12 2.33 3.07 -1.77 -0.34 115.11 118.39 1hwu h GLN 72 Ca 0.14 0.00 -0.05 0.00 0.09 0.00 0.00 58.65 58.84 1hwu h GLN 72 Cb 0.18 0.00 -0.00 0.00 0.08 0.00 0.00 27.48 27.74 1hwu h GLN 72 CO -0.23 0.19 -0.10 0.00 0.09 0.00 0.00 178.83 178.78 1hwu h ALA 73 N 1.81 0.18 -0.66 0.06 0.00 -0.93 0.79 119.26 120.50 1hwu h ALA 73 Ca -0.00 -0.29 -0.02 0.00 0.00 0.00 0.00 54.91 54.60 1hwu h ALA 73 Cb 0.89 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.61 1hwu h ALA 73 CO 0.02 0.01 0.35 0.28 0.00 0.00 0.00 179.25 179.92 1hwu h VAL 74 N -0.10 1.21 -0.15 0.00 2.07 -1.11 -1.74 116.25 116.43 1hwu h VAL 74 Ca 0.02 -0.55 0.03 0.00 0.82 0.00 0.00 66.70 67.03 1hwu h VAL 74 Cb 0.61 0.37 -0.03 0.00 -1.52 0.00 0.00 31.29 30.71 1hwu h VAL 74 CO 0.03 0.23 -0.05 -0.78 0.02 0.00 0.00 177.57 177.02 1hwu h ASP 75 N 0.90 -0.18 -0.03 0.57 3.58 -0.91 -1.64 116.42 118.72 1hwu h ASP 75 Ca 0.23 0.05 -0.04 0.00 0.42 0.00 0.00 57.03 57.69 1hwu h ASP 75 Cb 0.06 0.11 -0.01 0.00 1.72 0.00 0.00 39.33 41.21 1hwu h ASP 75 CO -0.04 -0.07 -0.09 0.00 -2.88 0.00 0.00 179.24 176.17 1hwu h ALA 76 N 1.13 1.54 -0.28 -0.78 0.00 -0.54 -0.67 119.26 119.64 1hwu h ALA 76 Ca 0.08 -0.18 -0.13 0.00 0.00 0.00 0.00 54.91 54.67 1hwu h ALA 76 Cb 0.14 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.83 1hwu h ALA 76 CO -0.17 0.33 -0.34 0.82 0.00 0.00 0.00 179.25 179.89 1hwu h ILE 77 N 0.26 1.30 -0.58 0.00 2.04 -0.85 -2.70 117.51 116.98 1hwu h ILE 77 Ca 0.06 -1.52 0.02 0.00 1.00 0.00 0.00 64.86 64.41 1hwu h ILE 77 Cb 0.32 1.61 -0.03 0.00 -0.74 0.00 0.00 36.82 37.98 1hwu h ILE 77 CO 0.02 0.49 0.36 0.40 0.00 0.00 0.00 178.15 179.42 1hwu h ILE 78 N 0.48 1.09 0.10 -0.67 1.08 -1.02 -0.53 117.51 118.04 1hwu h ILE 78 Ca 0.04 -0.25 -0.00 0.00 -0.39 0.00 0.00 64.86 64.25 1hwu h ILE 78 Cb 0.93 0.31 0.00 0.00 -3.07 0.00 0.00 36.82 34.98 1hwu h ILE 78 CO 0.08 0.13 -0.05 0.11 -0.69 0.00 0.00 178.15 177.74 1hwu h LYS 79 N 0.72 -0.13 -0.62 2.37 1.57 -0.97 -1.74 116.57 117.78 1hwu h LYS 79 Ca 0.23 0.01 -0.07 0.00 -1.87 0.00 0.00 60.65 58.95 1hwu h LYS 79 Cb -0.02 0.03 -0.03 0.00 0.08 0.00 0.00 32.23 32.30 1hwu h LYS 79 CO -0.08 -0.06 0.12 0.00 -0.57 0.00 0.00 179.45 178.86 1hwu h ALA 80 N 0.74 1.03 0.00 3.86 0.00 -1.27 -3.38 119.26 120.24 1hwu h ALA 80 Ca -0.01 -0.25 -0.12 0.00 0.00 0.00 0.00 54.91 54.53 1hwu h ALA 80 Cb 0.13 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 1hwu h ALA 80 CO 0.02 0.62 -1.85 0.00 0.00 0.00 0.00 179.25 178.05 1hwu n ALA 81 N -2.46 2.30 -1.92 0.00 0.00 -0.22 -4.81 120.51 113.39 1hwu n ALA 81 Ca 0.04 -0.67 -0.42 0.00 0.00 0.00 0.00 53.44 52.39 1hwu n ALA 81 Cb 0.27 -0.71 -0.03 0.00 0.00 0.00 0.00 19.45 18.98 1hwu n ALA 81 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.50 178.00 1hwu s ARG 82 N -3.15 4.21 -0.00 0.00 3.52 -0.67 -4.87 118.95 118.00 1hwu s ARG 82 Ca -0.06 2.37 0.02 0.00 -0.13 0.00 0.00 55.73 57.92 1hwu s ARG 82 Cb 0.11 -3.15 -0.02 0.00 -1.56 0.00 0.00 34.95 30.32 1hwu s ARG 82 CO 0.86 -0.61 0.04 0.25 -0.81 0.00 0.00 175.30 175.03 1hwu n THR 83 N 3.95 0.00 -0.49 4.11 -2.24 -1.26 -5.00 114.28 113.35 1hwu n THR 83 Ca 0.14 -0.20 0.00 0.00 -2.27 0.00 0.00 64.05 61.72 1hwu n THR 83 Cb 0.38 0.67 0.00 0.00 -2.10 0.00 0.00 70.33 69.28 1hwu n THR 83 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1hwu n GLY 84 N 1.89 0.75 3.64 3.38 0.00 -1.26 -5.05 105.19 108.55 1hwu n GLY 84 Ca -0.00 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.77 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 -0.51 2.32 0.23 1.61 -0.14 -1.26 -5.09 119.74 116.89 1hwu s LYS 85 Ca 0.00 -1.23 -0.32 0.00 -1.36 0.00 0.00 55.97 53.07 1hwu s LYS 85 Cb 0.00 -2.27 -0.13 0.00 -1.68 0.00 0.00 37.83 33.75 1hwu s LYS 85 CO 0.00 0.42 1.45 1.51 -0.76 0.00 0.00 175.35 177.97 1hwu n ILE 86 N -0.34 0.77 0.00 2.17 3.06 -1.26 -2.56 119.36 121.19 1hwu n ILE 86 Ca -0.09 -0.19 0.00 0.00 -2.50 0.00 0.00 62.75 59.97 1hwu n ILE 86 Cb 0.56 -1.50 0.00 0.00 0.54 0.00 0.00 39.64 39.24 1hwu n ILE 86 CO 0.00 0.00 0.00 0.61 -2.50 0.00 0.00 176.55 174.66 1hwu n GLY 87 N 2.39 0.70 0.24 4.50 0.00 -1.26 -4.95 105.19 106.81 1hwu n GLY 87 Ca 0.12 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.27 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 -1.86 -3.41 116.42 111.08 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 0.15 0.00 0.61 -1.72 0.00 0.00 179.24 178.28 1hwu n GLY 89 N 0.13 -0.78 3.18 2.75 0.00 -1.26 -4.41 105.19 104.79 1hwu n GLY 89 Ca 0.00 -2.19 -0.10 0.00 0.00 0.00 0.00 46.02 43.74 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 -0.08 0.73 0.00 1.61 1.02 -0.99 -5.00 119.74 117.04 1hwu s LYS 90 Ca 0.00 -0.79 0.08 0.00 0.02 0.00 0.00 55.97 55.28 1hwu s LYS 90 Cb 0.00 0.30 -0.02 0.00 -0.52 0.00 0.00 37.83 37.59 1hwu s LYS 90 CO 0.00 -0.21 -0.25 0.42 -0.92 0.00 0.00 175.35 174.39 1hwu s ILE 91 N -3.11 1.98 0.11 2.17 1.01 -1.26 -1.70 121.20 120.40 1hwu s ILE 91 Ca -0.01 -1.15 0.06 0.00 0.00 0.00 0.00 60.65 59.55 1hwu s ILE 91 Cb 0.02 -1.66 -0.04 0.00 0.01 0.00 0.00 42.46 40.79 1hwu s ILE 91 CO -0.07 0.48 -0.16 -0.36 0.00 0.00 0.00 174.94 174.83 1hwu s PHE 92 N -0.66 1.46 -0.06 3.97 0.08 0.11 -4.99 117.98 117.89 1hwu s PHE 92 Ca 0.10 -0.50 -0.00 0.00 0.12 0.00 0.00 56.93 56.65 1hwu s PHE 92 Cb -0.10 -0.78 0.02 0.00 -0.57 0.00 0.00 43.02 41.60 1hwu s PHE 92 CO 0.00 0.15 -0.03 0.54 -0.10 0.00 0.00 175.22 175.78 1hwu s VAL 93 N -1.72 0.51 0.27 -0.44 0.11 -1.26 -1.22 120.40 116.65 1hwu s VAL 93 Ca 0.06 -0.04 0.12 0.00 -2.93 0.00 0.00 61.98 59.19 1hwu s VAL 93 Cb -0.07 -0.59 -0.05 0.00 -1.53 0.00 0.00 36.38 34.14 1hwu s VAL 93 CO 0.03 0.25 -0.20 -1.10 -3.33 0.00 0.00 175.10 170.76 1hwu s GLN 94 N 1.40 1.69 0.25 1.54 -0.21 -0.91 -4.98 119.66 118.45 1hwu s GLN 94 Ca -0.03 -1.73 -0.29 0.00 0.02 0.00 0.00 55.36 53.33 1hwu s GLN 94 Cb -0.13 -1.80 -0.09 0.00 1.00 0.00 0.00 33.01 31.99 1hwu s GLN 94 CO -0.03 0.34 0.93 -2.00 -2.12 0.00 0.00 175.29 172.41 1hwu s GLU 95 N -3.43 4.78 -0.17 2.91 2.56 -1.26 -0.79 118.70 123.30 1hwu s GLU 95 Ca 0.29 1.42 -0.01 0.00 0.00 0.00 0.00 54.97 56.68 1hwu s GLU 95 Cb -0.05 -3.18 -0.01 0.00 2.00 0.00 0.00 34.13 32.89 1hwu s GLU 95 CO 0.15 0.48 -0.12 0.08 -0.56 0.00 0.00 175.26 175.28 1hwu s VAL 96 N -1.27 2.94 0.09 3.70 1.01 -0.84 -4.78 120.40 121.26 1hwu s VAL 96 Ca 0.42 -0.67 -0.15 0.00 0.00 0.00 0.00 61.98 61.59 1hwu s VAL 96 Cb -0.24 -2.27 -0.13 0.00 0.00 0.00 0.00 36.38 33.74 1hwu s VAL 96 CO 0.30 0.50 1.33 -0.33 0.00 0.00 0.00 175.10 176.89 1hwu h GLU 97 N 7.37 0.71 -3.50 2.72 5.08 -1.97 -3.37 114.58 121.61 1hwu h GLU 97 Ca -0.34 -0.49 -0.12 0.00 -1.00 0.00 0.00 59.36 57.41 1hwu h GLU 97 Cb 1.19 0.08 -0.18 0.00 0.50 0.00 0.00 28.75 30.33 1hwu h GLU 97 CO 0.58 1.12 -0.41 -1.14 -1.00 0.00 0.00 179.01 178.15 1hwu s GLN 98 N -3.96 0.63 -0.03 2.33 2.00 -1.26 -4.96 119.66 114.41 1hwu s GLN 98 Ca -0.12 -0.53 0.01 0.00 -2.00 0.00 0.00 55.36 52.72 1hwu s GLN 98 Cb 0.08 0.26 0.02 0.00 0.80 0.00 0.00 33.01 34.17 1hwu s GLN 98 CO 0.86 -0.17 -0.02 0.08 -0.50 0.00 0.00 175.29 175.53 1hwu s VAL 99 N -2.12 0.34 -0.05 1.34 1.01 -1.26 -5.00 120.40 114.66 1hwu s VAL 99 Ca -0.09 -0.04 0.02 0.00 0.00 0.00 0.00 61.98 61.88 1hwu s VAL 99 Cb -0.03 -0.39 0.01 0.00 0.00 0.00 0.00 36.38 35.97 1hwu s VAL 99 CO -0.02 0.17 -0.11 -0.63 0.00 0.00 0.00 175.10 174.51 1hwu s ILE 100 N 0.78 1.00 -0.35 2.22 1.09 -1.26 -1.83 121.20 122.85 1hwu s ILE 100 Ca -0.09 -0.43 -0.15 0.00 -1.10 0.00 0.00 60.65 58.89 1hwu s ILE 100 Cb -0.12 -0.91 -0.01 0.00 -1.06 0.00 0.00 42.46 40.36 1hwu s ILE 100 CO -0.01 0.32 0.32 -0.60 -0.10 0.00 0.00 174.94 174.87 1hwu s ARG 101 N 0.51 3.46 0.11 2.79 3.52 -0.41 -5.00 118.95 123.92 1hwu s ARG 101 Ca -0.10 -0.57 -0.25 0.00 -0.13 0.00 0.00 55.73 54.68 1hwu s ARG 101 Cb -0.13 -3.83 -0.09 0.00 -1.56 0.00 0.00 34.95 29.33 1hwu s ARG 101 CO 0.02 -0.54 1.67 0.82 -0.81 0.00 0.00 175.30 176.47 1hwu h ILE 102 N 5.54 0.63 -0.96 4.11 2.04 -1.97 -0.31 117.51 126.59 1hwu h ILE 102 Ca -0.30 0.00 0.20 0.00 1.00 0.00 0.00 64.86 65.76 1hwu h ILE 102 Cb 1.14 0.63 -0.11 0.00 -0.74 0.00 0.00 36.82 37.74 1hwu h ILE 102 CO 0.68 0.00 0.54 -0.09 0.00 0.00 0.00 178.15 179.29 1hwu h ARG 103 N -0.31 0.62 0.00 2.37 2.43 -1.99 -3.33 114.38 114.16 1hwu h ARG 103 Ca 0.03 -0.04 -0.15 0.00 -0.81 0.00 0.00 59.98 59.01 1hwu h ARG 103 Cb 0.33 -0.14 -0.03 0.00 -0.42 0.00 0.00 29.97 29.72 1hwu h ARG 103 CO -0.10 0.41 -1.56 0.25 -1.51 0.00 0.00 179.97 177.46 1hwu n THR 104 N -4.86 0.56 0.00 0.20 -2.24 -1.16 -5.01 114.28 101.77 1hwu n THR 104 Ca 0.23 -0.23 0.00 0.00 -2.27 0.00 0.00 64.05 61.78 1hwu n THR 104 Cb 0.60 -0.84 0.00 0.00 -2.10 0.00 0.00 70.33 67.99 1hwu n THR 104 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1hwu n GLY 105 N 2.98 1.02 3.74 3.38 0.00 -0.14 -5.07 105.19 111.11 1hwu n GLY 105 Ca -0.17 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.44 1hwu n GLY 105 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1hwu s GLU 106 N -0.67 4.24 0.39 1.61 2.02 -1.26 -4.73 118.70 120.30 1hwu s GLU 106 Ca 0.00 2.34 0.08 0.00 0.02 0.00 0.00 54.97 57.41 1hwu s GLU 106 Cb 0.00 -3.10 -0.05 0.00 0.10 0.00 0.00 34.13 31.08 1hwu s GLU 106 CO 0.00 -0.46 0.13 0.95 0.02 0.00 0.00 175.26 175.91 1hwu s THR 107 N 0.04 2.47 0.00 3.63 -4.23 -1.26 -1.29 115.64 115.00 1hwu s THR 107 Ca 0.60 -1.77 0.00 0.00 -1.18 0.00 0.00 61.69 59.35 1hwu s THR 107 Cb -0.43 -2.95 0.00 0.00 1.34 0.00 0.00 72.50 70.46 1hwu s THR 107 CO 0.43 -0.07 0.00 0.61 -0.54 0.00 0.00 174.62 175.05 1hwu n GLY 108 N -1.15 2.93 0.17 3.99 0.00 -0.76 -3.12 105.19 107.25 1hwu n GLY 108 Ca -0.02 -0.31 0.13 0.00 0.00 0.00 0.00 46.02 45.83 1hwu n GLY 108 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 1hwu h PRO 109 N 0.00 0.00 0.00 1.61 0.11 -1.96 0.19 132.00 131.94 1hwu h PRO 109 Ca 0.00 0.00 -0.09 0.00 0.11 0.00 0.00 66.00 66.02 1hwu h PRO 109 Cb 0.00 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.10 1hwu h PRO 109 CO 0.00 0.00 -0.42 -0.44 -0.21 0.00 0.00 178.00 176.93 1hwu h ASP 110 N 0.00 0.00 0.74 -2.05 3.45 -1.92 -3.14 116.42 113.49 1hwu h ASP 110 Ca 0.00 0.00 0.00 0.00 0.43 0.00 0.00 57.03 57.46 1hwu h ASP 110 Cb 0.45 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 39.22 1hwu h ASP 110 CO 0.00 0.42 -0.45 0.00 -1.57 0.00 0.00 179.24 177.64 1hwu n ALA 111 N -2.28 3.11 1.57 3.45 0.00 0.63 -4.88 120.51 122.10 1hwu n ALA 111 Ca 0.00 -0.27 0.14 0.00 0.00 0.00 0.00 53.44 53.32 1hwu n ALA 111 Cb 0.57 -1.20 0.58 0.00 0.00 0.00 0.00 19.45 19.40 1hwu n ALA 111 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78