#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i8f n PHE 2 N 0.00 0.00 -3.68 1.12 7.35 -1.26 -4.06 117.46 116.93 3i8f n PHE 2 Ca 0.00 0.00 -0.10 0.00 -0.76 0.00 0.00 57.45 56.59 3i8f n PHE 2 Cb 0.00 0.00 -0.09 0.00 0.35 0.00 0.00 39.48 39.74 3i8f n PHE 2 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 3i8f s ALA 3 N 0.00 -1.36 -0.43 3.13 0.00 -1.19 0.79 121.76 122.71 3i8f s ALA 3 Ca 0.00 1.77 -0.29 0.00 0.00 0.00 0.00 51.96 53.44 3i8f s ALA 3 Cb 0.00 -1.05 0.03 0.00 0.00 0.00 0.00 23.12 22.09 3i8f s ALA 3 CO 0.00 -0.29 1.13 0.42 0.00 0.00 0.00 175.76 177.02 3i8f s ILE 4 N 1.13 4.28 0.50 0.00 1.09 -1.25 -2.77 121.20 124.17 3i8f s ILE 4 Ca -0.07 1.36 -0.00 0.00 -1.10 0.00 0.00 60.65 60.84 3i8f s ILE 4 Cb -0.06 -4.53 0.01 0.00 -1.06 0.00 0.00 42.46 36.82 3i8f s ILE 4 CO -0.11 -0.84 0.73 0.54 -0.10 0.00 0.00 174.94 175.16 3i8f s VAL 5 N 4.26 3.57 -0.21 2.92 0.11 -0.73 -1.72 120.40 128.60 3i8f s VAL 5 Ca 0.48 -0.48 -0.04 0.00 -2.93 0.00 0.00 61.98 59.01 3i8f s VAL 5 Cb -0.09 -3.34 0.09 0.00 -1.53 0.00 0.00 36.38 31.51 3i8f s VAL 5 CO 0.27 -0.25 0.19 -0.75 -3.33 0.00 0.00 175.10 171.22 3i8f s LYS 6 N -4.67 0.17 0.34 1.54 2.20 -1.26 -2.00 119.74 116.06 3i8f s LYS 6 Ca 0.52 0.01 -0.11 0.00 -0.36 0.00 0.00 55.97 56.02 3i8f s LYS 6 Cb -0.10 -1.30 0.02 0.00 -1.51 0.00 0.00 37.83 34.94 3i8f s LYS 6 CO 0.39 -0.74 0.62 -0.08 -0.36 0.00 0.00 175.35 175.18 3i8f s THR 7 N 2.26 0.00 0.00 3.43 -1.32 -0.93 -4.70 115.64 114.39 3i8f s THR 7 Ca 0.06 -1.27 0.00 0.00 -1.21 0.00 0.00 61.69 59.27 3i8f s THR 7 Cb -0.16 -2.58 0.00 0.00 -1.51 0.00 0.00 72.50 68.25 3i8f s THR 7 CO -0.16 0.00 0.00 0.61 -2.21 0.00 0.00 174.62 172.86 3i8f n GLY 8 N -0.51 1.25 0.00 6.08 0.00 -1.26 -1.27 105.19 109.48 3i8f n GLY 8 Ca -0.04 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.98 3i8f n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i8f n GLY 9 N 0.00 0.86 0.00 -0.02 0.00 -1.26 -4.91 105.19 99.87 3i8f n GLY 9 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3i8f n GLY 9 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3i8f n LYS 10 N 0.00 2.61 -4.34 1.61 4.01 -0.40 -5.18 118.16 116.47 3i8f n LYS 10 Ca 0.00 0.00 -0.17 0.00 -0.51 0.00 0.00 58.31 57.63 3i8f n LYS 10 Cb 0.00 0.00 -0.10 0.00 -0.51 0.00 0.00 35.03 34.42 3i8f n LYS 10 CO 0.00 0.00 0.00 -0.65 -1.11 0.00 0.00 177.40 175.64 3i8f s GLN 11 N -0.20 1.42 0.25 1.97 -0.21 -1.26 -2.18 119.66 119.46 3i8f s GLN 11 Ca 0.00 -1.76 -0.13 0.00 0.02 0.00 0.00 55.36 53.48 3i8f s GLN 11 Cb 0.00 -0.41 -0.00 0.00 1.00 0.00 0.00 33.01 33.60 3i8f s GLN 11 CO 0.00 -0.24 0.49 0.71 -2.12 0.00 0.00 175.29 174.13 3i8f s TYR 12 N -3.63 0.32 -0.52 0.91 2.02 -0.85 -4.97 117.35 110.63 3i8f s TYR 12 Ca 0.36 -0.69 0.04 0.00 -0.37 0.00 0.00 57.07 56.40 3i8f s TYR 12 Cb 0.08 0.23 0.14 0.00 -0.40 0.00 0.00 41.96 42.00 3i8f s TYR 12 CO 0.13 -1.01 0.29 0.50 -1.57 0.00 0.00 175.55 173.89 3i8f s ARG 13 N -4.01 1.81 0.07 -0.62 3.52 -1.26 -1.76 118.95 116.70 3i8f s ARG 13 Ca 0.21 -2.53 -0.15 0.00 -0.13 0.00 0.00 55.73 53.13 3i8f s ARG 13 Cb -0.01 -2.97 -0.06 0.00 -1.56 0.00 0.00 34.95 30.35 3i8f s ARG 13 CO 0.09 -1.16 0.48 0.14 -0.81 0.00 0.00 175.30 174.04 3i8f s VAL 14 N -0.27 4.93 -0.09 7.11 -7.23 -1.11 -4.90 120.40 118.84 3i8f s VAL 14 Ca 0.19 0.84 0.04 0.00 -1.81 0.00 0.00 61.98 61.24 3i8f s VAL 14 Cb -0.21 -3.74 -0.00 0.00 0.56 0.00 0.00 36.38 32.99 3i8f s VAL 14 CO -0.03 0.42 -0.22 -1.61 -0.31 0.00 0.00 175.10 173.34 3i8f s GLU 15 N -1.51 2.77 -0.32 4.82 8.01 -1.26 -3.15 118.70 128.05 3i8f s GLU 15 Ca 0.31 -0.82 -0.36 0.00 0.01 0.00 0.00 54.97 54.11 3i8f s GLU 15 Cb -0.16 -2.14 -0.12 0.00 -4.31 0.00 0.00 34.13 27.39 3i8f s GLU 15 CO 0.17 0.19 2.10 -0.35 0.01 0.00 0.00 175.26 177.39 3i8f n PRO 16 N 3.46 1.16 0.00 0.39 -0.04 -1.26 -0.09 135.00 138.62 3i8f n PRO 16 Ca -0.19 0.35 0.00 0.00 -0.04 0.00 0.00 63.50 63.61 3i8f n PRO 16 Cb 0.53 -2.41 0.00 0.00 -0.04 0.00 0.00 33.50 31.57 3i8f n PRO 16 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3i8f n GLY 17 N 6.08 1.68 3.62 0.55 0.00 0.33 -4.95 105.19 112.50 3i8f n GLY 17 Ca 0.38 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 46.06 3i8f n GLY 17 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3i8f s LEU 18 N 0.00 3.56 -0.51 0.99 0.20 0.87 -4.96 118.68 118.83 3i8f s LEU 18 Ca 0.00 0.06 -0.17 0.00 0.69 0.00 0.00 54.13 54.71 3i8f s LEU 18 Cb 0.00 -1.85 0.09 0.00 -0.43 0.00 0.00 46.19 44.00 3i8f s LEU 18 CO 0.00 0.27 0.51 -1.59 -0.29 0.00 0.00 176.35 175.25 3i8f s LYS 19 N -0.20 3.02 -0.20 1.98 -2.85 -1.26 -0.98 119.74 119.26 3i8f s LYS 19 Ca 0.05 -1.32 -0.09 0.00 -1.00 0.00 0.00 55.97 53.61 3i8f s LYS 19 Cb -0.12 -4.18 -0.04 0.00 -2.06 0.00 0.00 37.83 31.42 3i8f s LYS 19 CO 0.02 -1.21 0.09 -1.17 0.10 0.00 0.00 175.35 173.18 3i8f s LEU 20 N 2.00 3.95 -0.26 2.77 2.96 -0.20 -4.87 118.68 125.03 3i8f s LEU 20 Ca 0.07 0.12 -0.14 0.00 -0.22 0.00 0.00 54.13 53.96 3i8f s LEU 20 Cb -0.24 -2.02 -0.04 0.00 0.50 0.00 0.00 46.19 44.39 3i8f s LEU 20 CO 0.07 0.15 0.34 -0.60 -1.32 0.00 0.00 176.35 174.99 3i8f s ARG 21 N 0.51 4.02 0.31 1.98 3.52 -1.26 0.15 118.95 128.18 3i8f s ARG 21 Ca 0.05 -0.01 -0.03 0.00 -0.13 0.00 0.00 55.73 55.61 3i8f s ARG 21 Cb -0.12 -3.64 -0.01 0.00 -1.56 0.00 0.00 34.95 29.62 3i8f s ARG 21 CO 0.00 -0.23 0.42 0.54 -0.81 0.00 0.00 175.30 175.22 3i8f s VAL 22 N 1.91 0.00 0.99 7.11 0.11 -0.02 -4.95 120.40 125.54 3i8f s VAL 22 Ca 0.14 -1.66 -0.16 0.00 -2.93 0.00 0.00 61.98 57.37 3i8f s VAL 22 Cb -0.16 -2.55 -0.03 0.00 -1.53 0.00 0.00 36.38 32.11 3i8f s VAL 22 CO 0.10 0.00 -0.20 1.21 -3.33 0.00 0.00 175.10 172.88 3i8f n GLU 23 N -0.51 -0.34 -2.46 1.54 4.07 -1.26 -0.63 120.64 121.05 3i8f n GLU 23 Ca 0.01 -0.08 -0.43 0.00 -0.06 0.00 0.00 57.16 56.61 3i8f n GLU 23 Cb 0.62 -1.49 -0.02 0.00 -0.06 0.00 0.00 31.44 30.49 3i8f n GLU 23 CO 0.00 0.00 0.00 0.21 -0.06 0.00 0.00 177.13 177.28 3i8f s LYS 24 N -2.95 3.89 -0.00 5.31 2.20 -1.25 -4.02 119.74 122.92 3i8f s LYS 24 Ca 0.50 1.13 -0.14 0.00 -0.36 0.00 0.00 55.97 57.09 3i8f s LYS 24 Cb -0.16 -3.87 -0.06 0.00 -1.51 0.00 0.00 37.83 32.23 3i8f s LYS 24 CO 0.72 -1.15 0.40 -0.51 -0.36 0.00 0.00 175.35 174.45 3i8f s LEU 25 N 4.37 4.47 -1.09 5.43 1.43 -1.26 -4.97 118.68 127.06 3i8f s LEU 25 Ca 0.54 0.94 -0.12 0.00 -1.03 0.00 0.00 54.13 54.47 3i8f s LEU 25 Cb -0.15 -2.58 -0.07 0.00 0.03 0.00 0.00 46.19 43.42 3i8f s LEU 25 CO 0.24 0.32 2.24 -0.67 0.23 0.00 0.00 176.35 178.71 3i8f n ASP 26 N 1.79 4.88 -4.47 2.29 -0.08 -1.26 -4.85 116.55 114.85 3i8f n ASP 26 Ca -0.14 -2.53 -0.23 0.00 -1.51 0.00 0.00 54.79 50.37 3i8f n ASP 26 Cb 0.52 -1.27 -0.10 0.00 2.34 0.00 0.00 41.12 42.62 3i8f n ASP 26 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 3i8f s ALA 27 N 3.56 2.65 0.27 -1.67 0.00 -1.26 -5.14 121.76 120.16 3i8f s ALA 27 Ca 0.51 -1.91 -0.05 0.00 0.00 0.00 0.00 51.96 50.51 3i8f s ALA 27 Cb 0.13 -0.12 -0.05 0.00 0.00 0.00 0.00 23.12 23.09 3i8f s ALA 27 CO -0.01 0.15 0.52 -1.21 0.00 0.00 0.00 175.76 175.21 3i8f s GLU 28 N -3.59 3.63 0.00 0.00 8.01 -1.26 -4.95 118.70 120.54 3i8f s GLU 28 Ca 0.30 -0.03 0.00 0.00 0.01 0.00 0.00 54.97 55.24 3i8f s GLU 28 Cb -0.01 -2.68 0.00 0.00 -4.31 0.00 0.00 34.13 27.13 3i8f s GLU 28 CO 0.14 0.26 0.27 -2.30 0.01 0.00 0.00 175.26 173.63 3i8f n PRO 29 N -0.80 0.22 0.00 0.39 -0.02 -1.26 -2.60 135.00 130.92 3i8f n PRO 29 Ca -0.02 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.46 3i8f n PRO 29 Cb 0.54 -1.39 0.00 0.00 -0.02 0.00 0.00 33.50 32.63 3i8f n PRO 29 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3i8f n GLY 30 N 1.13 0.00 3.75 -1.23 0.00 -1.26 -4.59 105.19 102.99 3i8f n GLY 30 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 3i8f n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i8f s ALA 31 N -0.59 3.54 -1.26 4.61 0.00 -1.07 -4.75 121.76 122.25 3i8f s ALA 31 Ca 0.00 1.21 -0.09 0.00 0.00 0.00 0.00 51.96 53.09 3i8f s ALA 31 Cb 0.00 -3.50 0.18 0.00 0.00 0.00 0.00 23.12 19.81 3i8f s ALA 31 CO 0.00 -0.61 1.83 2.41 0.00 0.00 0.00 175.76 179.39 3i8f n THR 32 N 1.92 4.47 -1.70 0.00 -1.04 -1.26 -1.48 114.28 115.20 3i8f n THR 32 Ca 0.04 -4.59 -0.43 0.00 -2.04 0.00 0.00 64.05 57.04 3i8f n THR 32 Cb 0.42 -2.32 -0.03 0.00 -1.82 0.00 0.00 70.33 66.57 3i8f n THR 32 CO 0.00 0.00 0.00 0.52 -0.64 0.00 0.00 175.07 174.95 3i8f n VAL 33 N 3.07 0.15 -3.94 12.58 0.31 -0.15 -4.60 118.33 125.75 3i8f n VAL 33 Ca 0.38 -0.03 -0.35 0.00 -0.01 0.00 0.00 64.34 64.33 3i8f n VAL 33 Cb 0.36 -1.99 -0.12 0.00 -0.91 0.00 0.00 33.84 31.18 3i8f n VAL 33 CO 0.00 0.00 0.00 -0.70 -1.32 0.00 0.00 176.83 174.81 3i8f s GLU 34 N 1.79 3.70 -0.19 5.55 2.12 -1.26 -1.37 118.70 129.04 3i8f s GLU 34 Ca 0.78 -0.47 -0.08 0.00 0.36 0.00 0.00 54.97 55.56 3i8f s GLU 34 Cb -0.52 -3.20 -0.04 0.00 0.26 0.00 0.00 34.13 30.63 3i8f s GLU 34 CO 0.35 -0.02 0.09 -0.48 -0.54 0.00 0.00 175.26 174.66 3i8f s LEU 35 N 1.12 3.96 -0.66 2.70 -0.00 -1.19 -5.01 118.68 119.60 3i8f s LEU 35 Ca 0.04 0.14 -0.26 0.00 -0.00 0.00 0.00 54.13 54.05 3i8f s LEU 35 Cb -0.14 -2.01 -0.12 0.00 -0.00 0.00 0.00 46.19 43.92 3i8f s LEU 35 CO 0.02 0.18 2.42 -0.81 -0.00 0.00 0.00 176.35 178.16 3i8f n PRO 36 N 3.52 0.75 0.00 1.48 -0.04 -1.26 -4.40 135.00 135.05 3i8f n PRO 36 Ca -0.16 -0.38 0.00 0.00 -0.04 0.00 0.00 63.50 62.92 3i8f n PRO 36 Cb 0.52 -3.39 0.00 0.00 -0.04 0.00 0.00 33.50 30.59 3i8f n PRO 36 CO 0.00 0.00 0.00 1.33 -0.04 0.00 0.00 175.50 176.79 3i8f n VAL 37 N 8.24 0.00 -1.60 0.52 0.24 -1.26 -4.65 118.33 119.82 3i8f n VAL 37 Ca 0.44 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.74 3i8f n VAL 37 Cb 0.46 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 32.83 3i8f n VAL 37 CO 0.00 0.00 0.00 0.18 -2.14 0.00 0.00 176.83 174.87 3i8f n LEU 38 N 0.00 -5.76 0.00 1.34 4.77 -0.70 -4.42 117.00 112.23 3i8f n LEU 38 Ca 0.00 2.81 0.00 0.00 -0.03 0.00 0.00 56.01 58.79 3i8f n LEU 38 Cb 0.00 -2.57 0.00 0.00 -2.33 0.00 0.00 43.42 38.52 3i8f n LEU 38 CO 0.00 -0.53 0.00 0.18 -1.33 0.00 0.00 177.39 175.71 3i8f n LEU 39 N 0.35 0.00 -3.80 2.23 4.32 -0.94 -3.72 117.00 115.44 3i8f n LEU 39 Ca 0.00 0.00 -0.08 0.00 -0.02 0.00 0.00 56.01 55.91 3i8f n LEU 39 Cb 0.00 0.00 -0.02 0.00 -1.62 0.00 0.00 43.42 41.78 3i8f n LEU 39 CO 0.00 0.06 0.42 -0.76 -1.22 0.00 0.00 177.39 175.89 3i8f s LEU 40 N 0.00 -0.24 0.12 2.23 1.43 -1.26 -1.99 118.68 118.97 3i8f s LEU 40 Ca 0.00 -0.54 0.01 0.00 -1.03 0.00 0.00 54.13 52.58 3i8f s LEU 40 Cb 0.00 2.59 -0.04 0.00 0.03 0.00 0.00 46.19 48.77 3i8f s LEU 40 CO 0.00 -1.26 -0.03 -0.83 0.23 0.00 0.00 176.35 174.46 3i8f s GLY 41 N -2.90 0.91 0.11 -3.19 0.00 -1.26 -3.93 107.32 97.06 3i8f s GLY 41 Ca 0.10 -1.43 -0.22 0.00 0.00 0.00 0.00 44.72 43.18 3i8f s GLY 41 CO 0.04 -1.46 1.71 -1.33 0.00 0.00 0.00 173.10 172.05 3i8f h GLY 42 N 2.88 0.02 -4.35 0.20 0.00 0.24 -2.85 103.07 99.21 3i8f h GLY 42 Ca -0.36 0.06 -0.38 0.00 0.00 0.00 0.00 47.33 46.65 3i8f h GLY 42 CO 0.64 -0.06 0.19 1.18 0.00 0.00 0.00 176.54 178.49 3i8f n GLU 43 N -5.17 2.32 0.00 4.80 -0.58 -1.26 -4.94 120.64 115.80 3i8f n GLU 43 Ca -0.05 -1.81 0.00 0.00 -0.42 0.00 0.00 57.16 54.88 3i8f n GLU 43 Cb 0.10 -2.11 0.00 0.00 -0.57 0.00 0.00 31.44 28.86 3i8f n GLU 43 CO 0.00 0.00 0.00 0.36 -0.48 0.00 0.00 177.13 177.01 3i8f n LYS 44 N 1.64 0.00 0.00 3.49 0.00 -1.08 -4.57 118.16 117.64 3i8f n LYS 44 Ca 0.47 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.78 3i8f n LYS 44 Cb 0.69 0.00 0.00 0.00 -0.00 0.00 0.00 35.03 35.72 3i8f n LYS 44 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.40 177.65 3i8f n THR 45 N 0.00 0.00 -1.15 0.58 -2.24 -1.26 -4.51 114.28 105.70 3i8f n THR 45 Ca 0.00 0.00 -0.20 0.00 -2.27 0.00 0.00 64.05 61.58 3i8f n THR 45 Cb 0.00 0.00 0.20 0.00 -2.10 0.00 0.00 70.33 68.43 3i8f n THR 45 CO 0.00 0.00 0.00 0.55 -0.57 0.00 0.00 175.07 175.05 3i8f n VAL 46 N 0.74 3.12 -1.49 2.28 3.14 -1.26 -4.91 118.33 119.95 3i8f n VAL 46 Ca 0.00 -1.82 -0.13 0.00 -2.96 0.00 0.00 64.34 59.42 3i8f n VAL 46 Cb 0.00 -0.46 -0.10 0.00 -1.06 0.00 0.00 33.84 32.22 3i8f n VAL 46 CO 0.00 0.00 0.00 0.55 -6.46 0.00 0.00 176.83 170.92 3i8f n VAL 47 N -0.91 0.00 -1.66 1.55 3.14 -1.26 -4.28 118.33 114.92 3i8f n VAL 47 Ca 0.55 -0.35 -0.44 0.00 -2.96 0.00 0.00 64.34 61.15 3i8f n VAL 47 Cb 1.60 -1.42 -0.03 0.00 -1.06 0.00 0.00 33.84 32.92 3i8f n VAL 47 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 3i8f n GLY 48 N 6.11 1.71 0.00 7.55 0.00 -0.84 -4.92 105.19 114.79 3i8f n GLY 48 Ca 0.43 0.83 0.00 0.00 0.00 0.00 0.00 46.02 47.28 3i8f n GLY 48 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 3i8f n THR 49 N 5.60 0.00 0.01 2.61 -1.04 -1.26 -4.44 114.28 115.77 3i8f n THR 49 Ca 0.21 0.04 -0.01 0.00 -2.04 0.00 0.00 64.05 62.26 3i8f n THR 49 Cb 0.38 -0.81 -0.00 0.00 -1.82 0.00 0.00 70.33 68.08 3i8f n THR 49 CO 0.00 0.00 0.00 -0.65 -0.64 0.00 0.00 175.07 173.78 3i8f h PRO 50 N 0.00 -0.05 -4.91 -2.82 0.11 -1.97 -3.46 132.00 118.90 3i8f h PRO 50 Ca 0.00 0.00 -0.59 0.00 0.11 0.00 0.00 66.00 65.52 3i8f h PRO 50 Cb 0.00 0.01 -0.33 0.00 0.11 0.00 0.00 31.00 30.79 3i8f h PRO 50 CO 0.00 -0.03 -0.84 0.08 -0.21 0.00 0.00 178.00 177.00 3i8f s VAL 51 N -1.51 1.56 -0.80 3.15 1.01 -1.26 -4.80 120.40 117.75 3i8f s VAL 51 Ca -0.01 -0.73 -0.25 0.00 0.00 0.00 0.00 61.98 60.99 3i8f s VAL 51 Cb 0.00 -1.38 -0.02 0.00 0.00 0.00 0.00 36.38 34.98 3i8f s VAL 51 CO 0.02 0.45 1.79 -0.69 0.00 0.00 0.00 175.10 176.67 3i8f s VAL 52 N 0.51 3.50 0.31 2.92 1.01 -1.24 -4.92 120.40 122.48 3i8f s VAL 52 Ca -0.17 -0.13 -0.26 0.00 0.00 0.00 0.00 61.98 61.42 3i8f s VAL 52 Cb -0.17 -4.20 -0.14 0.00 0.00 0.00 0.00 36.38 31.87 3i8f s VAL 52 CO 0.06 -1.14 0.70 -0.62 0.00 0.00 0.00 175.10 174.10 3i8f n GLU 53 N 9.03 0.68 0.00 2.72 1.02 -1.26 -1.68 120.64 131.15 3i8f n GLU 53 Ca 0.28 0.24 0.00 0.00 -0.02 0.00 0.00 57.16 57.66 3i8f n GLU 53 Cb 0.49 -1.47 0.00 0.00 -0.02 0.00 0.00 31.44 30.45 3i8f n GLU 53 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3i8f n GLY 54 N 1.65 0.79 3.70 0.62 0.00 -1.26 -4.93 105.19 105.77 3i8f n GLY 54 Ca 0.13 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.71 3i8f n GLY 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i8f n ALA 55 N 0.00 2.18 -3.51 4.61 0.00 -0.68 -4.85 120.51 118.26 3i8f n ALA 55 Ca 0.00 0.41 -0.17 0.00 0.00 0.00 0.00 53.44 53.69 3i8f n ALA 55 Cb 0.00 -2.44 -0.05 0.00 0.00 0.00 0.00 19.45 16.96 3i8f n ALA 55 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 3i8f s SER 56 N 0.90 -0.62 -0.07 0.00 1.04 -0.09 -4.61 113.70 110.25 3i8f s SER 56 Ca 0.74 0.60 0.00 0.00 0.48 0.00 0.00 55.95 57.78 3i8f s SER 56 Cb -0.57 0.53 -0.03 0.00 0.10 0.00 0.00 66.02 66.05 3i8f s SER 56 CO 0.38 -0.63 -0.06 0.68 0.98 0.00 0.00 173.24 174.59 3i8f s VAL 57 N -1.50 3.79 -0.35 5.02 -7.23 -1.26 -0.90 120.40 117.96 3i8f s VAL 57 Ca -0.09 -0.45 -0.07 0.00 -1.81 0.00 0.00 61.98 59.57 3i8f s VAL 57 Cb -0.00 -2.55 0.05 0.00 0.56 0.00 0.00 36.38 34.43 3i8f s VAL 57 CO 0.06 0.60 0.13 -0.69 -0.31 0.00 0.00 175.10 174.90 3i8f s VAL 58 N -0.81 3.83 0.18 1.32 1.01 -1.26 -3.20 120.40 121.47 3i8f s VAL 58 Ca 0.12 -1.21 0.08 0.00 0.00 0.00 0.00 61.98 60.97 3i8f s VAL 58 Cb -0.11 -3.22 -0.04 0.00 0.00 0.00 0.00 36.38 33.01 3i8f s VAL 58 CO 0.02 -0.25 -0.03 0.00 0.00 0.00 0.00 175.10 174.83 3i8f s ALA 59 N 1.39 3.11 -0.06 5.51 0.00 -0.47 -1.81 121.76 129.43 3i8f s ALA 59 Ca -0.00 -1.41 -0.12 0.00 0.00 0.00 0.00 51.96 50.43 3i8f s ALA 59 Cb -0.20 -0.90 -0.05 0.00 0.00 0.00 0.00 23.12 21.97 3i8f s ALA 59 CO 0.02 0.47 0.29 -1.21 0.00 0.00 0.00 175.76 175.34 3i8f s GLU 60 N -2.92 3.75 0.15 0.00 2.02 -1.13 -0.98 118.70 119.59 3i8f s GLU 60 Ca 0.27 0.17 -0.28 0.00 0.02 0.00 0.00 54.97 55.15 3i8f s GLU 60 Cb -0.09 -3.22 -0.02 0.00 0.10 0.00 0.00 34.13 30.90 3i8f s GLU 60 CO 0.17 0.69 1.58 -0.24 0.02 0.00 0.00 175.26 177.48 3i8f h VAL 61 N 3.89 0.12 0.00 2.63 3.04 -1.54 -2.67 116.25 121.73 3i8f h VAL 61 Ca -0.52 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.17 3i8f h VAL 61 Cb 1.22 0.12 0.00 0.00 -2.01 0.00 0.00 31.29 30.62 3i8f h VAL 61 CO 0.61 0.00 0.00 -0.11 -1.01 0.00 0.00 177.57 177.06 3i8f n LEU 62 N -5.42 0.00 -4.57 3.16 7.94 -1.26 -4.13 117.00 112.73 3i8f n LEU 62 Ca -0.02 0.00 -0.27 0.00 -1.11 0.00 0.00 56.01 54.62 3i8f n LEU 62 Cb 0.35 0.00 -0.09 0.00 0.53 0.00 0.00 43.42 44.21 3i8f n LEU 62 CO 0.06 0.00 -0.41 -0.83 -1.11 0.00 0.00 177.39 175.09 3i8f s GLY 63 N 0.00 1.73 -0.38 -3.96 0.00 -1.13 -4.85 107.32 98.72 3i8f s GLY 63 Ca 0.00 -1.46 0.02 0.00 0.00 0.00 0.00 44.72 43.28 3i8f s GLY 63 CO 0.00 -1.48 0.33 0.30 0.00 0.00 0.00 173.10 172.25 3i8f s HIS 64 N -1.67 0.26 0.24 1.90 3.76 -1.26 -2.00 115.29 116.52 3i8f s HIS 64 Ca 0.24 -1.40 0.03 0.00 -0.15 0.00 0.00 55.06 53.78 3i8f s HIS 64 Cb -0.09 -0.64 -0.05 0.00 1.11 0.00 0.00 32.58 32.91 3i8f s HIS 64 CO 0.15 -0.91 0.03 0.20 -0.85 0.00 0.00 174.74 173.36 3i8f s GLY 65 N 0.99 1.61 -0.25 -2.22 0.00 -1.13 -4.91 107.32 101.41 3i8f s GLY 65 Ca 0.21 -1.80 -0.13 0.00 0.00 0.00 0.00 44.72 43.00 3i8f s GLY 65 CO -0.05 -1.64 0.29 1.09 0.00 0.00 0.00 173.10 172.80 3i8f s ARG 66 N -3.93 4.05 0.90 2.90 1.70 -1.26 0.21 118.95 123.53 3i8f s ARG 66 Ca 0.31 -0.07 -0.11 0.00 -0.47 0.00 0.00 55.73 55.40 3i8f s ARG 66 Cb 0.07 -3.60 0.14 0.00 -0.57 0.00 0.00 34.95 30.99 3i8f s ARG 66 CO 0.10 -0.12 0.29 0.41 -1.08 0.00 0.00 175.30 174.90 3i8f n GLY 67 N 4.48 -2.20 3.69 3.88 0.00 -0.38 -4.90 105.19 109.76 3i8f n GLY 67 Ca -0.11 -0.67 -0.40 0.00 0.00 0.00 0.00 46.02 44.84 3i8f n GLY 67 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i8f s LYS 68 N -3.20 4.33 -0.03 1.61 1.02 -1.26 -4.60 119.74 117.61 3i8f s LYS 68 Ca 0.28 0.74 -0.40 0.00 0.02 0.00 0.00 55.97 56.62 3i8f s LYS 68 Cb -0.05 -3.51 -0.19 0.00 -0.52 0.00 0.00 37.83 33.57 3i8f s LYS 68 CO 0.25 -0.07 1.22 1.17 -0.92 0.00 0.00 175.35 177.00 3i8f n LYS 69 N 4.37 0.39 0.01 1.68 4.81 -1.25 -4.88 118.16 123.29 3i8f n LYS 69 Ca -0.01 0.14 -0.18 0.00 -0.87 0.00 0.00 58.31 57.39 3i8f n LYS 69 Cb 0.50 -1.69 -0.11 0.00 0.02 0.00 0.00 35.03 33.76 3i8f n LYS 69 CO 0.00 0.00 0.00 0.82 1.17 0.00 0.00 177.40 179.39 3i8f h ILE 70 N 3.35 1.40 0.00 3.15 2.04 0.98 -3.47 117.51 124.95 3i8f h ILE 70 Ca -0.49 -2.08 0.00 0.00 1.00 0.00 0.00 64.86 63.29 3i8f h ILE 70 Cb 1.39 2.51 0.00 0.00 -0.74 0.00 0.00 36.82 39.99 3i8f h ILE 70 CO 0.73 0.61 0.00 -0.11 0.00 0.00 0.00 178.15 179.38 3i8f n LEU 71 N -4.16 0.00 0.00 1.44 7.94 -1.11 -4.88 117.00 116.23 3i8f n LEU 71 Ca -0.10 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.80 3i8f n LEU 71 Cb 0.70 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.65 3i8f n LEU 71 CO 0.48 0.00 0.00 0.52 -1.11 0.00 0.00 177.39 177.28 3i8f n VAL 72 N 0.00 0.00 -4.08 1.96 0.31 -1.26 -3.40 118.33 111.86 3i8f n VAL 72 Ca 0.00 0.00 -0.14 0.00 -0.01 0.00 0.00 64.34 64.19 3i8f n VAL 72 Cb 0.00 0.00 -0.04 0.00 -0.91 0.00 0.00 33.84 32.89 3i8f n VAL 72 CO 0.00 0.00 0.00 -0.94 -1.32 0.00 0.00 176.83 174.57 3i8f s SER 73 N 0.00 0.85 0.10 4.52 1.04 -1.26 -4.74 113.70 114.20 3i8f s SER 73 Ca 0.00 -1.45 0.07 0.00 0.48 0.00 0.00 55.95 55.04 3i8f s SER 73 Cb 0.00 0.66 -0.04 0.00 0.10 0.00 0.00 66.02 66.74 3i8f s SER 73 CO 0.00 -1.29 -0.08 -0.54 0.98 0.00 0.00 173.24 172.30 3i8f s LYS 74 N -3.10 2.21 -0.01 4.02 1.02 -1.13 -5.02 119.74 117.73 3i8f s LYS 74 Ca 0.30 -0.98 0.01 0.00 0.02 0.00 0.00 55.97 55.32 3i8f s LYS 74 Cb -0.00 -2.35 0.01 0.00 -0.52 0.00 0.00 37.83 34.97 3i8f s LYS 74 CO 0.19 0.52 -0.02 0.12 -0.92 0.00 0.00 175.35 175.24 3i8f s PHE 75 N -1.22 0.29 -0.13 3.18 2.19 -1.26 -0.59 117.98 120.45 3i8f s PHE 75 Ca 0.22 -0.04 0.03 0.00 0.33 0.00 0.00 56.93 57.47 3i8f s PHE 75 Cb -0.11 -0.26 0.01 0.00 -1.31 0.00 0.00 43.02 41.35 3i8f s PHE 75 CO 0.14 -0.05 -0.21 0.15 1.83 0.00 0.00 175.22 177.08 3i8f s LYS 76 N 0.30 2.85 0.33 10.12 3.01 -0.26 -4.99 119.74 131.09 3i8f s LYS 76 Ca -0.03 -0.80 -0.29 0.00 -1.01 0.00 0.00 55.97 53.85 3i8f s LYS 76 Cb -0.05 -2.29 -0.12 0.00 -1.01 0.00 0.00 37.83 34.36 3i8f s LYS 76 CO -0.01 0.01 1.44 0.00 0.51 0.00 0.00 175.35 177.30 3i8f n ALA 77 N 3.99 1.89 -3.96 5.17 0.00 -1.26 -2.65 120.51 123.70 3i8f n ALA 77 Ca -0.20 0.36 -0.38 0.00 0.00 0.00 0.00 53.44 53.23 3i8f n ALA 77 Cb 0.52 -2.36 0.01 0.00 0.00 0.00 0.00 19.45 17.62 3i8f n ALA 77 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 3i8f n LYS 78 N 1.05 -0.61 0.09 0.00 2.85 -1.26 -4.65 118.16 115.63 3i8f n LYS 78 Ca 0.05 0.21 0.00 0.00 -1.05 0.00 0.00 58.31 57.52 3i8f n LYS 78 Cb 0.36 -2.12 0.00 0.00 -0.65 0.00 0.00 35.03 32.63 3i8f n LYS 78 CO 0.00 0.00 0.00 1.33 -0.05 0.00 0.00 177.40 178.68 3i8f n VAL 79 N -4.08 0.00 0.00 0.58 0.24 -1.24 -5.19 118.33 108.65 3i8f n VAL 79 Ca -0.16 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.14 3i8f n VAL 79 Cb 0.55 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 32.92 3i8f n VAL 79 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3i8f n GLN 80 N -3.01 0.00 -4.27 7.34 3.00 -1.08 -5.08 117.38 114.28 3i8f n GLN 80 Ca 0.00 0.00 -0.18 0.00 -0.01 0.00 0.00 57.00 56.81 3i8f n GLN 80 Cb 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 30.24 30.13 3i8f n GLN 80 CO 0.00 0.00 0.00 1.52 0.00 0.00 0.00 177.06 178.58 3i8f s TYR 81 N -2.00 1.50 0.12 1.08 1.13 -1.26 -1.10 117.35 116.82 3i8f s TYR 81 Ca 0.00 -0.56 0.08 0.00 -1.41 0.00 0.00 57.07 55.18 3i8f s TYR 81 Cb 0.00 -0.76 -0.04 0.00 -1.10 0.00 0.00 41.96 40.06 3i8f s TYR 81 CO 0.00 0.20 -0.19 1.03 -2.51 0.00 0.00 175.55 174.08 3i8f s ARG 82 N -2.93 1.15 0.00 -3.49 3.00 0.24 -5.00 118.95 111.92 3i8f s ARG 82 Ca 0.13 -1.24 0.00 0.00 0.00 0.00 0.00 55.73 54.62 3i8f s ARG 82 Cb -0.04 -1.30 0.00 0.00 0.00 0.00 0.00 34.95 33.61 3i8f s ARG 82 CO 0.04 0.29 0.00 0.54 0.00 0.00 0.00 175.30 176.16 3i8f n ARG 83 N 0.78 0.00 -1.57 3.54 3.00 -1.26 -2.84 116.66 118.31 3i8f n ARG 83 Ca -0.17 0.00 0.00 0.00 -0.01 0.00 0.00 57.85 57.67 3i8f n ARG 83 Cb 0.55 -0.04 0.00 0.00 0.00 0.00 0.00 32.46 32.97 3i8f n ARG 83 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.63 178.80 3i8f n LYS 84 N -1.44 -3.85 -0.42 5.56 4.81 -1.26 -4.13 118.16 117.43 3i8f n LYS 84 Ca 0.00 2.88 -0.16 0.00 -0.87 0.00 0.00 58.31 60.16 3i8f n LYS 84 Cb 0.00 -3.38 0.01 0.00 0.02 0.00 0.00 35.03 31.69 3i8f n LYS 84 CO 0.00 0.00 0.00 1.17 1.17 0.00 0.00 177.40 179.74 3i8f n LYS 85 N -1.04 0.00 -0.44 1.64 3.00 -1.26 -4.72 118.16 115.34 3i8f n LYS 85 Ca 0.00 0.00 0.10 0.00 -0.00 0.00 0.00 58.31 58.41 3i8f n LYS 85 Cb 0.03 -0.42 0.31 0.00 0.00 0.00 0.00 35.03 34.95 3i8f n LYS 85 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 3i8f n GLY 86 N 1.46 2.26 1.31 3.14 0.00 -1.22 -4.48 105.19 107.67 3i8f n GLY 86 Ca -0.01 -0.74 0.00 0.00 0.00 0.00 0.00 46.02 45.27 3i8f n GLY 86 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 3i8f n HIS 87 N 1.27 -3.61 -3.70 1.61 -0.00 -1.26 0.11 115.22 109.64 3i8f n HIS 87 Ca 0.23 1.94 -0.30 0.00 0.46 0.00 0.00 57.72 60.05 3i8f n HIS 87 Cb 0.67 -3.08 -0.14 0.00 -0.12 0.00 0.00 29.99 27.32 3i8f n HIS 87 CO 0.00 0.00 0.00 1.03 0.46 0.00 0.00 176.34 177.83 3i8f s ARG 88 N -4.68 0.88 -0.30 1.57 0.52 -1.26 -2.81 118.95 112.87 3i8f s ARG 88 Ca 0.00 -1.40 -0.28 0.00 -0.52 0.00 0.00 55.73 53.53 3i8f s ARG 88 Cb 0.00 -2.04 -0.03 0.00 0.52 0.00 0.00 34.95 33.40 3i8f s ARG 88 CO 0.00 -1.07 1.95 -1.14 0.02 0.00 0.00 175.30 175.07 3i8f s GLN 89 N 1.15 3.23 0.30 3.54 2.00 -1.26 -4.61 119.66 124.01 3i8f s GLN 89 Ca 0.13 1.62 -0.30 0.00 -2.00 0.00 0.00 55.36 54.81 3i8f s GLN 89 Cb -0.20 -4.27 -0.12 0.00 0.80 0.00 0.00 33.01 29.22 3i8f s GLN 89 CO -0.14 -1.98 1.55 -2.30 -0.50 0.00 0.00 175.29 171.92 3i8f n PRO 90 N 8.56 2.60 -4.29 1.67 -0.02 -1.26 -1.25 135.00 141.01 3i8f n PRO 90 Ca 0.25 0.92 -0.23 0.00 -2.02 0.00 0.00 63.50 62.42 3i8f n PRO 90 Cb 0.46 -2.68 -0.07 0.00 -0.02 0.00 0.00 33.50 31.19 3i8f n PRO 90 CO 0.00 0.00 0.00 0.71 1.98 0.00 0.00 175.50 178.19 3i8f s TYR 91 N -0.16 2.71 -0.31 6.00 2.02 0.57 -3.94 117.35 124.23 3i8f s TYR 91 Ca 0.63 -0.22 -0.01 0.00 -0.37 0.00 0.00 57.07 57.10 3i8f s TYR 91 Cb -0.52 -1.21 0.13 0.00 -0.40 0.00 0.00 41.96 39.96 3i8f s TYR 91 CO 0.51 0.61 0.23 0.99 -1.57 0.00 0.00 175.55 176.32 3i8f s THR 92 N -2.27 -0.17 -0.13 -0.71 2.01 0.20 -2.85 115.64 111.72 3i8f s THR 92 Ca 0.31 -0.88 -0.17 0.00 0.31 0.00 0.00 61.69 61.26 3i8f s THR 92 Cb -0.07 -0.97 -0.04 0.00 0.01 0.00 0.00 72.50 71.44 3i8f s THR 92 CO 0.20 -0.68 0.45 -0.70 -0.69 0.00 0.00 174.62 173.20 3i8f s GLU 93 N 1.91 4.31 0.48 4.92 2.12 -0.85 -0.84 118.70 130.75 3i8f s GLU 93 Ca 0.12 0.39 0.05 0.00 0.36 0.00 0.00 54.97 55.89 3i8f s GLU 93 Cb -0.17 -3.45 -0.01 0.00 0.26 0.00 0.00 34.13 30.77 3i8f s GLU 93 CO -0.24 0.14 0.24 -0.51 -0.54 0.00 0.00 175.26 174.34 3i8f s LEU 94 N 0.70 2.79 -0.43 2.70 1.43 0.40 -2.86 118.68 123.42 3i8f s LEU 94 Ca 0.24 -1.25 0.02 0.00 -1.03 0.00 0.00 54.13 52.11 3i8f s LEU 94 Cb -0.15 -1.22 0.13 0.00 0.03 0.00 0.00 46.19 44.99 3i8f s LEU 94 CO 0.09 -0.83 0.22 -0.22 0.23 0.00 0.00 176.35 175.85 3i8f s LEU 95 N -4.05 2.67 -0.43 1.79 0.20 -1.00 -1.03 118.68 116.82 3i8f s LEU 95 Ca 0.31 -2.54 -0.30 0.00 0.69 0.00 0.00 54.13 52.29 3i8f s LEU 95 Cb 0.01 -1.03 -0.09 0.00 -0.43 0.00 0.00 46.19 44.65 3i8f s LEU 95 CO 0.18 -0.28 2.34 -0.38 -0.29 0.00 0.00 176.35 177.92 3i8f n ILE 96 N 3.65 0.11 -2.56 6.68 2.08 -0.15 -2.84 119.36 126.33 3i8f n ILE 96 Ca 0.08 -0.49 -0.16 0.00 0.56 0.00 0.00 62.75 62.74 3i8f n ILE 96 Cb 0.35 -2.19 0.02 0.00 -0.75 0.00 0.00 39.64 37.07 3i8f n ILE 96 CO 0.00 0.00 0.00 1.17 0.56 0.00 0.00 176.55 178.28 3i8f n LYS 97 N 8.68 2.23 0.00 0.38 4.81 -0.75 0.12 118.16 133.62 3i8f n LYS 97 Ca 0.39 -3.81 0.00 0.00 -0.87 0.00 0.00 58.31 54.03 3i8f n LYS 97 Cb 0.38 -1.73 0.00 0.00 0.02 0.00 0.00 35.03 33.71 3i8f n LYS 97 CO 0.00 0.00 0.00 0.39 1.17 0.00 0.00 177.40 178.96 3i8f n GLU 98 N -0.32 0.00 -1.91 1.64 -0.58 -1.22 -4.80 120.64 113.45 3i8f n GLU 98 Ca 0.22 0.00 -0.02 0.00 -0.42 0.00 0.00 57.16 56.94 3i8f n GLU 98 Cb 0.77 0.00 -0.02 0.00 -0.57 0.00 0.00 31.44 31.62 3i8f n GLU 98 CO 0.00 0.00 0.00 -0.89 -0.48 0.00 0.00 177.13 175.76 3i8f n ILE 99 N 0.00 -7.24 -3.68 -3.67 -0.00 -1.26 -4.30 119.36 99.21 3i8f n ILE 99 Ca 0.00 1.23 -0.14 0.00 -0.00 0.00 0.00 62.75 63.84 3i8f n ILE 99 Cb 0.00 -4.75 -0.14 0.00 -0.00 0.00 0.00 39.64 34.75 3i8f n ILE 99 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.55 176.55 3i8f s ARG 100 N -0.94 0.14 0.00 0.38 1.70 -0.08 -4.67 118.95 115.49 3i8f s ARG 100 Ca -0.11 0.66 0.00 0.00 -0.47 0.00 0.00 55.73 55.81 3i8f s ARG 100 Cb 0.01 -0.09 0.00 0.00 -0.57 0.00 0.00 34.95 34.29 3i8f s ARG 100 CO 0.30 -0.26 0.25 0.41 -1.08 0.00 0.00 175.30 174.92