#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i8i n PHE 2 N 0.00 -3.95 -3.62 1.12 1.16 -1.26 -4.59 117.46 106.31 3i8i n PHE 2 Ca 0.00 -0.91 -0.10 0.00 -1.87 0.00 0.00 57.45 54.57 3i8i n PHE 2 Cb 0.00 -0.83 -0.03 0.00 -1.61 0.00 0.00 39.48 37.01 3i8i n PHE 2 CO 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 176.76 174.89 3i8i s ALA 3 N -3.82 -1.25 -0.27 1.98 0.00 -0.15 -0.49 121.76 117.76 3i8i s ALA 3 Ca 0.59 0.06 0.00 0.00 0.00 0.00 0.00 51.96 52.62 3i8i s ALA 3 Cb -0.02 0.85 0.08 0.00 0.00 0.00 0.00 23.12 24.03 3i8i s ALA 3 CO 0.42 -0.82 0.03 0.42 0.00 0.00 0.00 175.76 175.81 3i8i s ILE 4 N -3.83 1.28 0.39 0.00 -1.09 -1.05 -1.30 121.20 115.60 3i8i s ILE 4 Ca 0.06 -1.35 0.08 0.00 -2.23 0.00 0.00 60.65 57.20 3i8i s ILE 4 Cb -0.02 -1.77 -0.01 0.00 -1.58 0.00 0.00 42.46 39.08 3i8i s ILE 4 CO -0.06 -0.38 0.46 0.68 -1.23 0.00 0.00 174.94 174.41 3i8i s VAL 5 N 1.46 3.25 -0.27 2.92 -7.23 -0.97 0.83 120.40 120.40 3i8i s VAL 5 Ca 0.03 -1.13 -0.01 0.00 -1.81 0.00 0.00 61.98 59.05 3i8i s VAL 5 Cb -0.18 -3.12 0.08 0.00 0.56 0.00 0.00 36.38 33.72 3i8i s VAL 5 CO -0.13 -0.06 0.05 -0.75 -0.31 0.00 0.00 175.10 173.90 3i8i s LYS 6 N -4.21 0.90 0.01 4.82 2.20 -1.26 -0.83 119.74 121.38 3i8i s LYS 6 Ca 0.49 -0.92 0.07 0.00 -0.36 0.00 0.00 55.97 55.25 3i8i s LYS 6 Cb -0.08 -2.19 -0.02 0.00 -1.51 0.00 0.00 37.83 34.04 3i8i s LYS 6 CO 0.30 -0.82 -0.21 -0.08 -0.36 0.00 0.00 175.35 174.18 3i8i s THR 7 N 1.61 1.67 -1.04 3.43 -1.32 0.15 -4.79 115.64 115.34 3i8i s THR 7 Ca 0.04 -1.03 -0.06 0.00 -1.21 0.00 0.00 61.69 59.44 3i8i s THR 7 Cb -0.18 -1.41 0.01 0.00 -1.51 0.00 0.00 72.50 69.41 3i8i s THR 7 CO -0.16 0.36 0.90 0.61 -2.21 0.00 0.00 174.62 174.12 3i8i n GLY 8 N 2.26 -0.21 3.19 6.08 0.00 -1.26 -2.47 105.19 112.78 3i8i n GLY 8 Ca -0.16 0.04 -0.23 0.00 0.00 0.00 0.00 46.02 45.67 3i8i n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i8i n GLY 9 N -1.57 -0.52 3.47 -0.02 0.00 -1.26 -4.91 105.19 100.37 3i8i n GLY 9 Ca -0.04 0.15 -0.17 0.00 0.00 0.00 0.00 46.02 45.96 3i8i n GLY 9 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i8i s LYS 10 N -5.88 0.98 0.19 1.61 1.02 -1.03 -5.17 119.74 111.46 3i8i s LYS 10 Ca 0.38 0.19 0.07 0.00 0.02 0.00 0.00 55.97 56.63 3i8i s LYS 10 Cb -0.17 0.46 -0.04 0.00 -0.52 0.00 0.00 37.83 37.56 3i8i s LYS 10 CO 0.47 -0.30 0.08 -0.65 -0.92 0.00 0.00 175.35 174.03 3i8i s GLN 11 N -1.18 2.65 0.07 1.68 -0.21 -1.26 0.31 119.66 121.72 3i8i s GLN 11 Ca -0.11 -1.05 -0.05 0.00 0.02 0.00 0.00 55.36 54.17 3i8i s GLN 11 Cb -0.01 -2.47 -0.02 0.00 1.00 0.00 0.00 33.01 31.51 3i8i s GLN 11 CO 0.09 0.45 0.10 0.71 -2.12 0.00 0.00 175.29 174.51 3i8i s TYR 12 N -1.86 0.29 -0.97 0.91 2.02 -0.01 -4.93 117.35 112.79 3i8i s TYR 12 Ca 0.30 -0.73 -0.09 0.00 -0.37 0.00 0.00 57.07 56.18 3i8i s TYR 12 Cb -0.09 -0.19 0.25 0.00 -0.40 0.00 0.00 41.96 41.53 3i8i s TYR 12 CO 0.21 -0.45 0.92 0.50 -1.57 0.00 0.00 175.55 175.16 3i8i s ARG 13 N -3.64 3.80 0.25 -0.62 3.00 -1.26 -2.29 118.95 118.19 3i8i s ARG 13 Ca 0.04 -2.97 -0.20 0.00 -1.00 0.00 0.00 55.73 51.60 3i8i s ARG 13 Cb 0.05 -4.38 -0.09 0.00 0.00 0.00 0.00 34.95 30.53 3i8i s ARG 13 CO -0.09 -1.25 0.75 0.14 0.00 0.00 0.00 175.30 174.85 3i8i s VAL 14 N -0.79 4.54 -0.09 7.11 -7.23 -0.42 -4.85 120.40 118.67 3i8i s VAL 14 Ca 0.26 1.30 -0.07 0.00 -1.81 0.00 0.00 61.98 61.66 3i8i s VAL 14 Cb -0.10 -3.84 0.03 0.00 0.56 0.00 0.00 36.38 33.03 3i8i s VAL 14 CO -0.09 0.14 0.23 -0.70 -0.31 0.00 0.00 175.10 174.37 3i8i s GLU 15 N -2.15 0.25 0.09 4.82 2.12 -1.26 -0.98 118.70 121.59 3i8i s GLU 15 Ca 0.46 0.36 -0.36 0.00 0.36 0.00 0.00 54.97 55.78 3i8i s GLU 15 Cb -0.16 0.07 -0.17 0.00 0.26 0.00 0.00 34.13 34.13 3i8i s GLU 15 CO 0.21 -0.06 1.26 -0.35 -0.54 0.00 0.00 175.26 175.78 3i8i n PRO 16 N 3.25 0.96 -0.29 4.30 -0.04 -1.26 -2.21 135.00 139.72 3i8i n PRO 16 Ca -0.16 0.35 0.00 0.00 -0.04 0.00 0.00 63.50 63.65 3i8i n PRO 16 Cb 0.57 -1.94 0.00 0.00 -0.04 0.00 0.00 33.50 32.09 3i8i n PRO 16 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3i8i n GLY 17 N 2.29 0.82 3.71 0.55 0.00 0.73 -4.97 105.19 108.31 3i8i n GLY 17 Ca 0.18 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.84 3i8i n GLY 17 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3i8i s LEU 18 N 0.00 4.21 -0.17 0.99 0.20 -0.94 -4.83 118.68 118.14 3i8i s LEU 18 Ca 0.00 0.43 -0.18 0.00 0.69 0.00 0.00 54.13 55.07 3i8i s LEU 18 Cb 0.00 -2.33 -0.04 0.00 -0.43 0.00 0.00 46.19 43.40 3i8i s LEU 18 CO 0.00 0.08 0.48 -0.54 -0.29 0.00 0.00 176.35 176.08 3i8i s LYS 19 N 0.63 4.23 -0.05 1.98 3.01 -1.26 0.41 119.74 128.69 3i8i s LYS 19 Ca 0.15 0.38 0.02 0.00 -1.01 0.00 0.00 55.97 55.51 3i8i s LYS 19 Cb -0.13 -3.52 0.02 0.00 -1.01 0.00 0.00 37.83 33.19 3i8i s LYS 19 CO 0.04 -0.03 -0.08 -1.17 0.51 0.00 0.00 175.35 174.62 3i8i s LEU 20 N 1.25 1.50 -0.02 3.17 2.96 0.15 -4.92 118.68 122.77 3i8i s LEU 20 Ca 0.24 -0.19 -0.29 0.00 -0.22 0.00 0.00 54.13 53.67 3i8i s LEU 20 Cb -0.15 -0.58 -0.03 0.00 0.50 0.00 0.00 46.19 45.93 3i8i s LEU 20 CO 0.09 -0.01 0.93 -0.60 -1.32 0.00 0.00 176.35 175.44 3i8i s ARG 21 N 0.72 4.52 0.04 1.98 6.06 -1.26 0.24 118.95 131.25 3i8i s ARG 21 Ca -0.12 1.31 -0.00 0.00 -2.50 0.00 0.00 55.73 54.42 3i8i s ARG 21 Cb -0.14 -3.46 -0.03 0.00 0.06 0.00 0.00 34.95 31.37 3i8i s ARG 21 CO 0.01 -0.05 -0.03 0.08 -2.50 0.00 0.00 175.30 172.81 3i8i s VAL 22 N 1.05 0.22 -0.06 7.11 1.01 -0.52 -4.96 120.40 124.26 3i8i s VAL 22 Ca 0.49 -1.49 -0.38 0.00 0.00 0.00 0.00 61.98 60.60 3i8i s VAL 22 Cb -0.20 -1.08 -0.16 0.00 0.00 0.00 0.00 36.38 34.94 3i8i s VAL 22 CO 0.25 -0.81 1.55 1.21 0.00 0.00 0.00 175.10 177.30 3i8i n GLU 23 N 0.64 1.28 -0.60 2.72 4.07 -1.26 -0.33 120.64 127.16 3i8i n GLU 23 Ca -0.18 0.47 -0.28 0.00 -0.06 0.00 0.00 57.16 57.11 3i8i n GLU 23 Cb 0.59 -2.15 -0.06 0.00 -0.06 0.00 0.00 31.44 29.77 3i8i n GLU 23 CO 0.00 0.00 0.00 1.17 -0.06 0.00 0.00 177.13 178.24 3i8i n LYS 24 N 3.95 0.00 -2.94 5.31 4.81 -1.18 -4.54 118.16 123.57 3i8i n LYS 24 Ca 0.22 0.00 -0.40 0.00 -0.87 0.00 0.00 58.31 57.26 3i8i n LYS 24 Cb 0.18 -0.71 -0.05 0.00 0.02 0.00 0.00 35.03 34.47 3i8i n LYS 24 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 3i8i s LEU 25 N 2.75 4.50 -1.53 3.14 1.43 -1.26 -4.91 118.68 122.80 3i8i s LEU 25 Ca 0.56 1.56 -0.11 0.00 -1.03 0.00 0.00 54.13 55.12 3i8i s LEU 25 Cb -0.71 -3.31 -0.02 0.00 0.03 0.00 0.00 46.19 42.19 3i8i s LEU 25 CO 0.31 0.06 2.63 -0.67 0.23 0.00 0.00 176.35 178.91 3i8i n ASP 26 N 2.43 6.88 -3.59 2.29 2.03 -1.26 -4.88 116.55 120.45 3i8i n ASP 26 Ca -0.03 -2.73 -0.14 0.00 0.52 0.00 0.00 54.79 52.41 3i8i n ASP 26 Cb 0.50 -1.58 -0.07 0.00 -0.72 0.00 0.00 41.12 39.25 3i8i n ASP 26 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3i8i s ALA 27 N 2.21 -1.81 0.03 -1.67 0.00 -1.26 -5.14 121.76 114.12 3i8i s ALA 27 Ca 0.60 1.77 -0.10 0.00 0.00 0.00 0.00 51.96 54.23 3i8i s ALA 27 Cb 0.16 -0.83 -0.05 0.00 0.00 0.00 0.00 23.12 22.40 3i8i s ALA 27 CO -0.07 -0.33 0.22 0.39 0.00 0.00 0.00 175.76 175.97 3i8i n GLU 28 N 1.97 0.00 -0.51 0.00 1.02 -1.26 -4.69 120.64 117.17 3i8i n GLU 28 Ca -0.15 0.00 -0.05 0.00 -0.02 0.00 0.00 57.16 56.94 3i8i n GLU 28 Cb 0.56 -0.35 -0.08 0.00 -0.02 0.00 0.00 31.44 31.55 3i8i n GLU 28 CO 0.00 0.00 0.00 -0.35 1.18 0.00 0.00 177.13 177.96 3i8i n PRO 29 N 0.35 1.01 0.00 3.49 -0.04 -1.26 -2.15 135.00 136.41 3i8i n PRO 29 Ca 0.05 -0.45 0.00 0.00 -0.04 0.00 0.00 63.50 63.06 3i8i n PRO 29 Cb 0.05 -1.67 0.00 0.00 -0.04 0.00 0.00 33.50 31.84 3i8i n PRO 29 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3i8i n GLY 30 N 2.53 0.00 3.26 0.55 0.00 -1.25 -4.61 105.19 105.67 3i8i n GLY 30 Ca 0.20 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.88 3i8i n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i8i n ALA 31 N -0.07 -3.82 -2.78 4.61 0.00 -0.91 -4.35 120.51 113.19 3i8i n ALA 31 Ca 0.00 -0.81 -0.35 0.00 0.00 0.00 0.00 53.44 52.28 3i8i n ALA 31 Cb 0.00 -1.51 -0.09 0.00 0.00 0.00 0.00 19.45 17.85 3i8i n ALA 31 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 3i8i s THR 32 N -2.24 4.73 0.02 0.00 2.01 -1.26 -1.90 115.64 116.99 3i8i s THR 32 Ca 0.51 -0.08 0.08 0.00 0.31 0.00 0.00 61.69 62.51 3i8i s THR 32 Cb -0.16 -3.05 -0.03 0.00 0.01 0.00 0.00 72.50 69.27 3i8i s THR 32 CO 0.71 0.56 -0.22 -0.69 -0.69 0.00 0.00 174.62 174.29 3i8i s VAL 33 N -0.51 2.48 -0.10 3.82 1.01 0.30 -4.96 120.40 122.43 3i8i s VAL 33 Ca 0.10 -1.19 0.03 0.00 0.00 0.00 0.00 61.98 60.92 3i8i s VAL 33 Cb -0.12 -1.98 -0.00 0.00 0.00 0.00 0.00 36.38 34.28 3i8i s VAL 33 CO 0.02 0.41 -0.22 -0.70 0.00 0.00 0.00 175.10 174.62 3i8i s GLU 34 N -1.16 3.10 -0.87 2.72 2.12 -1.26 -0.66 118.70 122.68 3i8i s GLU 34 Ca 0.13 -0.84 -0.01 0.00 0.36 0.00 0.00 54.97 54.61 3i8i s GLU 34 Cb -0.10 -2.36 0.21 0.00 0.26 0.00 0.00 34.13 32.14 3i8i s GLU 34 CO 0.03 0.19 0.75 1.47 -0.54 0.00 0.00 175.26 177.16 3i8i n LEU 35 N 3.50 4.04 -0.27 2.70 -0.00 -1.10 -4.89 117.00 120.97 3i8i n LEU 35 Ca -0.19 -5.15 0.25 0.00 -0.00 0.00 0.00 56.01 50.92 3i8i n LEU 35 Cb 0.53 -1.05 0.39 0.00 -0.00 0.00 0.00 43.42 43.29 3i8i n LEU 35 CO 0.28 1.60 0.89 -2.65 -0.00 0.00 0.00 177.39 177.51 3i8i n PRO 36 N 2.22 0.01 -1.60 1.47 -0.02 -1.26 -4.06 135.00 131.76 3i8i n PRO 36 Ca 0.22 0.69 -0.47 0.00 -2.02 0.00 0.00 63.50 61.91 3i8i n PRO 36 Cb 0.37 -1.65 -0.05 0.00 -0.02 0.00 0.00 33.50 32.14 3i8i n PRO 36 CO 0.00 0.00 0.00 1.33 1.98 0.00 0.00 175.50 178.81 3i8i n VAL 37 N -2.84 0.44 -3.37 -1.45 0.24 -1.26 -4.59 118.33 105.49 3i8i n VAL 37 Ca 0.21 -0.24 -0.01 0.00 -2.04 0.00 0.00 64.34 62.26 3i8i n VAL 37 Cb 1.14 -2.05 -0.04 0.00 -1.47 0.00 0.00 33.84 31.41 3i8i n VAL 37 CO 0.00 0.00 0.00 -0.22 -2.14 0.00 0.00 176.83 174.47 3i8i s LEU 38 N 6.06 -1.12 -0.02 1.34 0.20 -1.26 -4.11 118.68 119.78 3i8i s LEU 38 Ca 0.99 0.97 0.20 0.00 0.69 0.00 0.00 54.13 56.98 3i8i s LEU 38 Cb -0.61 1.94 -0.27 0.00 -0.43 0.00 0.00 46.19 46.82 3i8i s LEU 38 CO 0.46 -0.25 0.63 0.18 -0.29 0.00 0.00 176.35 177.07 3i8i n LEU 39 N 5.42 0.42 -3.52 -0.68 4.32 0.24 0.24 117.00 123.45 3i8i n LEU 39 Ca -0.05 -0.22 -0.13 0.00 -0.02 0.00 0.00 56.01 55.59 3i8i n LEU 39 Cb 0.50 0.00 -0.04 0.00 -1.62 0.00 0.00 43.42 42.26 3i8i n LEU 39 CO 0.01 0.11 0.59 -0.76 -1.22 0.00 0.00 177.39 176.12 3i8i s LEU 40 N -3.77 -0.50 0.10 2.23 1.43 -1.24 -4.51 118.68 112.42 3i8i s LEU 40 Ca -0.01 0.37 0.08 0.00 -1.03 0.00 0.00 54.13 53.55 3i8i s LEU 40 Cb 0.14 2.23 -0.04 0.00 0.03 0.00 0.00 46.19 48.56 3i8i s LEU 40 CO 0.84 -0.58 -0.17 -0.83 0.23 0.00 0.00 176.35 175.84 3i8i s GLY 41 N -1.65 1.68 0.25 -3.19 0.00 -0.62 -2.52 107.32 101.28 3i8i s GLY 41 Ca -0.03 -1.31 0.25 0.00 0.00 0.00 0.00 44.72 43.64 3i8i s GLY 41 CO 0.00 -1.27 1.75 -1.33 0.00 0.00 0.00 173.10 172.26 3i8i h GLY 42 N 3.88 0.00 -3.76 0.20 0.00 -1.04 -2.98 103.07 99.37 3i8i h GLY 42 Ca -0.49 0.00 -0.51 0.00 0.00 0.00 0.00 47.33 46.33 3i8i h GLY 42 CO 0.47 0.00 0.58 1.18 0.00 0.00 0.00 176.54 178.77 3i8i n GLU 43 N -2.32 2.29 0.00 4.80 -0.58 -1.26 -4.70 120.64 118.88 3i8i n GLU 43 Ca 0.04 -3.10 0.00 0.00 -0.42 0.00 0.00 57.16 53.68 3i8i n GLU 43 Cb 0.36 -2.16 0.00 0.00 -0.57 0.00 0.00 31.44 29.07 3i8i n GLU 43 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 3i8i n LYS 44 N -1.10 0.00 0.00 3.49 4.76 -1.13 -4.79 118.16 119.39 3i8i n LYS 44 Ca 0.57 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 56.01 3i8i n LYS 44 Cb 1.42 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 34.61 3i8i n LYS 44 CO 0.00 0.00 0.00 2.41 -1.37 0.00 0.00 177.40 178.44 3i8i n THR 45 N -0.18 0.00 -3.63 -0.18 -1.04 -1.26 -4.71 114.28 103.28 3i8i n THR 45 Ca 0.00 0.00 -0.39 0.00 -2.04 0.00 0.00 64.05 61.62 3i8i n THR 45 Cb 0.00 0.00 -0.08 0.00 -1.82 0.00 0.00 70.33 68.43 3i8i n THR 45 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 3i8i s VAL 46 N 0.00 4.10 0.00 12.58 0.11 -1.26 -4.66 120.40 131.27 3i8i s VAL 46 Ca 0.00 -2.61 0.00 0.00 -2.93 0.00 0.00 61.98 56.44 3i8i s VAL 46 Cb 0.00 -3.65 0.00 0.00 -1.53 0.00 0.00 36.38 31.20 3i8i s VAL 46 CO 0.00 -0.87 0.00 0.55 -3.33 0.00 0.00 175.10 171.45 3i8i n VAL 47 N 3.89 0.00 -1.47 2.04 3.14 -1.26 -1.58 118.33 123.09 3i8i n VAL 47 Ca 0.06 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.44 3i8i n VAL 47 Cb 0.40 -0.78 0.00 0.00 -1.06 0.00 0.00 33.84 32.41 3i8i n VAL 47 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 3i8i n GLY 48 N 2.51 0.00 1.96 7.55 0.00 -1.26 -4.44 105.19 111.51 3i8i n GLY 48 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3i8i n GLY 48 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3i8i n THR 49 N 1.05 0.00 0.00 2.61 -2.24 -1.26 -3.58 114.28 110.86 3i8i n THR 49 Ca 0.00 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.78 3i8i n THR 49 Cb 0.14 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.37 3i8i n THR 49 CO 0.00 0.00 0.00 -2.65 -0.57 0.00 0.00 175.07 171.85 3i8i n PRO 50 N 1.57 0.00 -4.11 -0.78 -0.01 -1.26 -4.74 135.00 125.66 3i8i n PRO 50 Ca 0.00 0.21 -0.31 0.00 -0.01 0.00 0.00 63.50 63.38 3i8i n PRO 50 Cb 0.00 -0.74 -0.07 0.00 -0.01 0.00 0.00 33.50 32.68 3i8i n PRO 50 CO 0.00 0.00 0.00 0.08 -0.01 0.00 0.00 175.50 175.57 3i8i s VAL 51 N -0.48 4.46 0.23 -1.45 1.01 -1.23 -4.25 120.40 118.68 3i8i s VAL 51 Ca 0.00 -0.67 -0.31 0.00 0.00 0.00 0.00 61.98 61.00 3i8i s VAL 51 Cb 0.00 -3.09 -0.12 0.00 0.00 0.00 0.00 36.38 33.18 3i8i s VAL 51 CO 0.00 0.23 1.69 0.68 0.00 0.00 0.00 175.10 177.70 3i8i s VAL 52 N -1.27 2.05 -0.64 2.92 -7.23 0.14 -4.81 120.40 111.56 3i8i s VAL 52 Ca 0.25 0.04 0.00 0.00 -1.81 0.00 0.00 61.98 60.46 3i8i s VAL 52 Cb -0.12 -3.02 0.00 0.00 0.56 0.00 0.00 36.38 33.80 3i8i s VAL 52 CO 0.17 0.00 0.10 1.21 -0.31 0.00 0.00 175.10 176.27 3i8i n GLU 53 N 3.57 0.14 0.00 4.82 2.13 -1.26 -3.38 120.64 126.66 3i8i n GLU 53 Ca 0.14 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.96 3i8i n GLU 53 Cb 0.36 -1.20 0.00 0.00 0.27 0.00 0.00 31.44 30.87 3i8i n GLU 53 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 3i8i n GLY 54 N 0.61 0.00 3.70 8.31 0.00 -1.26 -5.17 105.19 111.38 3i8i n GLY 54 Ca 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.76 3i8i n GLY 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i8i s ALA 55 N 0.00 3.49 -0.17 4.61 0.00 -1.22 -4.89 121.76 123.59 3i8i s ALA 55 Ca 0.00 -2.06 -0.35 0.00 0.00 0.00 0.00 51.96 49.55 3i8i s ALA 55 Cb 0.00 -0.18 0.14 0.00 0.00 0.00 0.00 23.12 23.08 3i8i s ALA 55 CO 0.00 -0.15 1.22 -1.54 0.00 0.00 0.00 175.76 175.28 3i8i s SER 56 N -3.85 -0.13 0.03 0.00 1.04 0.38 -4.63 113.70 106.55 3i8i s SER 56 Ca 0.37 -0.02 0.02 0.00 0.48 0.00 0.00 55.95 56.80 3i8i s SER 56 Cb 0.06 0.15 -0.04 0.00 0.10 0.00 0.00 66.02 66.29 3i8i s SER 56 CO 0.20 -0.24 0.02 0.68 0.98 0.00 0.00 173.24 174.88 3i8i s VAL 57 N -2.42 4.26 -0.17 5.02 -7.23 -1.26 -1.57 120.40 117.03 3i8i s VAL 57 Ca 0.10 -0.70 -0.03 0.00 -1.81 0.00 0.00 61.98 59.54 3i8i s VAL 57 Cb -0.00 -2.96 -0.02 0.00 0.56 0.00 0.00 36.38 33.95 3i8i s VAL 57 CO -0.05 0.27 -0.06 -0.69 -0.31 0.00 0.00 175.10 174.27 3i8i s VAL 58 N -1.20 3.59 0.00 1.32 1.01 0.16 -2.72 120.40 122.55 3i8i s VAL 58 Ca 0.23 -0.45 0.01 0.00 0.00 0.00 0.00 61.98 61.77 3i8i s VAL 58 Cb -0.12 -2.58 -0.01 0.00 0.00 0.00 0.00 36.38 33.68 3i8i s VAL 58 CO 0.15 0.48 -0.05 0.00 0.00 0.00 0.00 175.10 175.67 3i8i s ALA 59 N 0.70 0.38 -0.15 5.51 0.00 0.16 -0.05 121.76 128.31 3i8i s ALA 59 Ca -0.03 -0.25 -0.10 0.00 0.00 0.00 0.00 51.96 51.58 3i8i s ALA 59 Cb -0.15 -0.08 -0.05 0.00 0.00 0.00 0.00 23.12 22.85 3i8i s ALA 59 CO 0.02 0.08 0.19 -2.00 0.00 0.00 0.00 175.76 174.05 3i8i s GLU 60 N -0.25 3.92 0.45 0.00 2.12 -0.90 0.11 118.70 124.15 3i8i s GLU 60 Ca 0.00 -0.07 -0.23 0.00 0.36 0.00 0.00 54.97 55.03 3i8i s GLU 60 Cb -0.03 -3.32 -0.08 0.00 0.26 0.00 0.00 34.13 30.97 3i8i s GLU 60 CO -0.00 0.49 1.17 0.54 -0.54 0.00 0.00 175.26 176.91 3i8i s VAL 61 N -0.22 3.11 -0.16 3.70 0.11 -0.80 -1.92 120.40 124.21 3i8i s VAL 61 Ca 0.13 0.84 0.09 0.00 -2.93 0.00 0.00 61.98 60.12 3i8i s VAL 61 Cb -0.12 -3.43 -0.13 0.00 -1.53 0.00 0.00 36.38 31.16 3i8i s VAL 61 CO 0.03 0.00 0.27 0.18 -3.33 0.00 0.00 175.10 172.25 3i8i n LEU 62 N -0.42 0.15 0.00 2.54 4.32 0.51 -3.95 117.00 120.15 3i8i n LEU 62 Ca 0.07 -0.17 0.00 0.00 -0.02 0.00 0.00 56.01 55.88 3i8i n LEU 62 Cb 0.48 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.28 3i8i n LEU 62 CO 0.48 0.04 0.00 0.61 -1.22 0.00 0.00 177.39 177.30 3i8i n GLY 63 N 1.70 2.94 3.66 -0.72 0.00 -1.24 -4.90 105.19 106.62 3i8i n GLY 63 Ca -0.01 -1.18 -0.34 0.00 0.00 0.00 0.00 46.02 44.49 3i8i n GLY 63 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3i8i s HIS 64 N -2.00 3.09 0.00 1.61 3.76 -1.26 -0.63 115.29 119.86 3i8i s HIS 64 Ca 0.00 0.13 0.00 0.00 -0.15 0.00 0.00 55.06 55.04 3i8i s HIS 64 Cb 0.00 -1.74 0.00 0.00 1.11 0.00 0.00 32.58 31.95 3i8i s HIS 64 CO 0.00 0.44 0.00 0.41 -0.85 0.00 0.00 174.74 174.74 3i8i n GLY 65 N 1.99 4.25 2.74 -2.22 0.00 0.06 -4.97 105.19 107.04 3i8i n GLY 65 Ca -0.18 -1.69 -0.25 0.00 0.00 0.00 0.00 46.02 43.91 3i8i n GLY 65 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3i8i s ARG 66 N -1.57 0.55 1.01 1.61 1.81 -1.26 -1.85 118.95 119.24 3i8i s ARG 66 Ca 0.00 -0.10 -0.12 0.00 -1.72 0.00 0.00 55.73 53.79 3i8i s ARG 66 Cb 0.00 -1.47 0.15 0.00 -0.45 0.00 0.00 34.95 33.18 3i8i s ARG 66 CO 0.00 -0.47 0.81 0.41 -0.68 0.00 0.00 175.30 175.37 3i8i n GLY 67 N 5.13 -1.38 3.72 -3.53 0.00 -1.09 -4.85 105.19 103.19 3i8i n GLY 67 Ca -0.08 -0.84 -0.42 0.00 0.00 0.00 0.00 46.02 44.69 3i8i n GLY 67 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i8i s LYS 68 N -4.21 4.19 0.32 1.61 1.02 -1.26 -4.50 119.74 116.91 3i8i s LYS 68 Ca 0.64 2.42 -0.29 0.00 0.02 0.00 0.00 55.97 58.75 3i8i s LYS 68 Cb -0.22 -3.16 -0.12 0.00 -0.52 0.00 0.00 37.83 33.81 3i8i s LYS 68 CO 0.63 -0.65 1.54 0.36 -0.92 0.00 0.00 175.35 176.31 3i8i n LYS 69 N 4.07 2.64 -4.07 1.68 2.85 -1.26 -4.85 118.16 119.23 3i8i n LYS 69 Ca 0.14 0.94 -0.35 0.00 -1.05 0.00 0.00 58.31 57.99 3i8i n LYS 69 Cb 0.38 -2.69 -0.09 0.00 -0.65 0.00 0.00 35.03 31.98 3i8i n LYS 69 CO 0.00 0.00 0.00 0.42 -0.05 0.00 0.00 177.40 177.77 3i8i s ILE 70 N -0.39 4.86 -0.47 0.58 1.01 0.74 -4.89 121.20 122.63 3i8i s ILE 70 Ca 0.60 -0.03 -0.20 0.00 0.00 0.00 0.00 60.65 61.03 3i8i s ILE 70 Cb -0.50 -3.13 0.04 0.00 0.01 0.00 0.00 42.46 38.88 3i8i s ILE 70 CO 0.54 0.54 0.62 -0.76 0.00 0.00 0.00 174.94 175.88 3i8i s LEU 71 N -0.35 4.71 -0.43 2.97 1.02 -1.26 -1.11 118.68 124.23 3i8i s LEU 71 Ca 0.09 -0.61 -0.19 0.00 0.02 0.00 0.00 54.13 53.44 3i8i s LEU 71 Cb -0.12 -2.57 0.02 0.00 0.02 0.00 0.00 46.19 43.54 3i8i s LEU 71 CO 0.02 -0.82 0.53 0.54 0.02 0.00 0.00 176.35 176.64 3i8i s VAL 72 N 2.70 4.97 -0.01 -1.59 0.11 -0.40 -4.98 120.40 121.20 3i8i s VAL 72 Ca 0.19 -0.14 0.05 0.00 -2.93 0.00 0.00 61.98 59.15 3i8i s VAL 72 Cb -0.16 -4.11 -0.03 0.00 -1.53 0.00 0.00 36.38 30.54 3i8i s VAL 72 CO 0.15 -0.50 -0.15 -0.55 -3.33 0.00 0.00 175.10 170.73 3i8i s SER 73 N 1.89 4.00 0.05 3.54 0.15 -1.26 -2.51 113.70 119.55 3i8i s SER 73 Ca 0.17 -0.28 0.08 0.00 0.70 0.00 0.00 55.95 56.62 3i8i s SER 73 Cb -0.16 -0.78 -0.03 0.00 -1.71 0.00 0.00 66.02 63.35 3i8i s SER 73 CO 0.16 0.31 -0.24 -0.54 1.20 0.00 0.00 173.24 174.13 3i8i s LYS 74 N -1.07 1.59 -0.19 5.44 1.02 -0.93 -5.01 119.74 120.60 3i8i s LYS 74 Ca 0.13 -1.03 -0.07 0.00 0.02 0.00 0.00 55.97 55.02 3i8i s LYS 74 Cb -0.11 -1.74 0.08 0.00 -0.52 0.00 0.00 37.83 35.55 3i8i s LYS 74 CO 0.03 0.45 0.41 0.12 -0.92 0.00 0.00 175.35 175.44 3i8i s PHE 75 N -0.80 -0.75 -0.24 3.18 2.19 -1.26 -2.09 117.98 118.21 3i8i s PHE 75 Ca 0.10 1.46 -0.01 0.00 0.33 0.00 0.00 56.93 58.81 3i8i s PHE 75 Cb -0.09 0.28 0.02 0.00 -1.31 0.00 0.00 43.02 41.92 3i8i s PHE 75 CO 0.02 -0.45 -0.08 0.15 1.83 0.00 0.00 175.22 176.68 3i8i s LYS 76 N 2.40 2.87 0.61 10.12 1.02 -0.30 -5.02 119.74 131.43 3i8i s LYS 76 Ca -0.03 -0.95 -0.17 0.00 0.02 0.00 0.00 55.97 54.84 3i8i s LYS 76 Cb -0.11 -2.92 -0.03 0.00 -0.52 0.00 0.00 37.83 34.25 3i8i s LYS 76 CO -0.13 -0.36 1.13 0.00 -0.92 0.00 0.00 175.35 175.07 3i8i s ALA 77 N 1.32 2.57 -1.33 5.17 0.00 -1.26 -3.38 121.76 124.84 3i8i s ALA 77 Ca 0.01 0.70 -0.04 0.00 0.00 0.00 0.00 51.96 52.63 3i8i s ALA 77 Cb -0.16 -3.35 -0.00 0.00 0.00 0.00 0.00 23.12 19.61 3i8i s ALA 77 CO -0.06 -1.06 0.56 1.63 0.00 0.00 0.00 175.76 176.83 3i8i n LYS 78 N -1.89 -3.38 0.00 0.00 5.02 -1.26 -4.73 118.16 111.92 3i8i n LYS 78 Ca 0.11 0.47 0.00 0.00 -2.02 0.00 0.00 58.31 56.87 3i8i n LYS 78 Cb 0.51 -4.64 0.00 0.00 -0.02 0.00 0.00 35.03 30.88 3i8i n LYS 78 CO 0.00 0.00 0.00 1.55 -0.52 0.00 0.00 177.40 178.43 3i8i n VAL 79 N -4.32 0.00 -4.04 -0.18 3.14 -1.25 -5.01 118.33 106.67 3i8i n VAL 79 Ca -0.27 0.00 -0.33 0.00 -2.96 0.00 0.00 64.34 60.78 3i8i n VAL 79 Cb 0.67 0.00 -0.05 0.00 -1.06 0.00 0.00 33.84 33.40 3i8i n VAL 79 CO 0.00 0.00 0.00 1.67 -6.46 0.00 0.00 176.83 172.04 3i8i n GLN 80 N 0.00 -2.01 -3.95 1.45 -0.06 -1.25 -4.90 117.38 106.65 3i8i n GLN 80 Ca 0.00 0.23 -0.35 0.00 -2.00 0.00 0.00 57.00 54.88 3i8i n GLN 80 Cb 0.16 -4.86 -0.13 0.00 -4.06 0.00 0.00 30.24 21.35 3i8i n GLN 80 CO 0.00 0.00 0.00 -0.47 -0.20 0.00 0.00 177.06 176.39 3i8i s TYR 81 N -3.05 3.06 -0.21 3.69 6.14 -1.22 -5.05 117.35 120.71 3i8i s TYR 81 Ca 0.65 -0.47 -0.15 0.00 0.64 0.00 0.00 57.07 57.74 3i8i s TYR 81 Cb -0.37 -2.14 0.06 0.00 0.42 0.00 0.00 41.96 39.94 3i8i s TYR 81 CO 0.80 -0.29 0.52 1.03 0.64 0.00 0.00 175.55 178.25 3i8i s ARG 82 N 1.21 0.56 -0.03 4.97 0.52 -1.26 -1.15 118.95 123.77 3i8i s ARG 82 Ca 0.04 0.86 0.01 0.00 -0.52 0.00 0.00 55.73 56.12 3i8i s ARG 82 Cb -0.15 0.16 0.01 0.00 0.52 0.00 0.00 34.95 35.49 3i8i s ARG 82 CO 0.02 -0.12 -0.05 1.03 0.02 0.00 0.00 175.30 176.20 3i8i s ARG 83 N 0.95 0.68 -0.11 3.54 1.81 -0.89 -5.01 118.95 119.93 3i8i s ARG 83 Ca -0.05 -0.15 0.03 0.00 -1.72 0.00 0.00 55.73 53.84 3i8i s ARG 83 Cb -0.06 -0.68 -0.00 0.00 -0.45 0.00 0.00 34.95 33.76 3i8i s ARG 83 CO -0.08 0.01 -0.23 0.21 -0.68 0.00 0.00 175.30 174.53 3i8i s LYS 84 N 0.46 3.08 -0.07 3.54 2.20 -1.26 -2.19 119.74 125.50 3i8i s LYS 84 Ca -0.06 -0.86 -0.04 0.00 -0.36 0.00 0.00 55.97 54.65 3i8i s LYS 84 Cb -0.10 -2.35 0.03 0.00 -1.51 0.00 0.00 37.83 33.91 3i8i s LYS 84 CO -0.00 0.17 0.18 0.21 -0.36 0.00 0.00 175.35 175.54 3i8i s LYS 85 N 0.39 0.15 -0.05 4.03 2.20 -1.04 -5.05 119.74 120.35 3i8i s LYS 85 Ca -0.17 0.37 -0.16 0.00 -0.36 0.00 0.00 55.97 55.65 3i8i s LYS 85 Cb -0.18 -0.09 -0.05 0.00 -1.51 0.00 0.00 37.83 36.00 3i8i s LYS 85 CO 0.08 -0.13 0.43 0.20 -0.36 0.00 0.00 175.35 175.57 3i8i s GLY 86 N 0.91 2.44 -0.05 5.54 0.00 -1.26 -1.28 107.32 113.62 3i8i s GLY 86 Ca -0.07 -0.21 0.02 0.00 0.00 0.00 0.00 44.72 44.46 3i8i s GLY 86 CO -0.05 0.43 -0.07 -1.58 0.00 0.00 0.00 173.10 171.83 3i8i s HIS 87 N -0.29 1.00 -0.10 1.90 2.46 -0.27 -4.97 115.29 115.02 3i8i s HIS 87 Ca 0.24 -0.32 -0.00 0.00 0.47 0.00 0.00 55.06 55.45 3i8i s HIS 87 Cb -0.16 -0.80 0.02 0.00 -0.13 0.00 0.00 32.58 31.52 3i8i s HIS 87 CO 0.12 -0.21 -0.07 1.03 -2.47 0.00 0.00 174.74 173.14 3i8i s ARG 88 N 0.77 1.38 -0.45 2.88 0.52 -1.26 -0.18 118.95 122.60 3i8i s ARG 88 Ca -0.12 -0.21 -0.22 0.00 -0.52 0.00 0.00 55.73 54.65 3i8i s ARG 88 Cb -0.15 -1.44 0.03 0.00 0.52 0.00 0.00 34.95 33.91 3i8i s ARG 88 CO 0.02 -0.23 0.72 -1.14 0.02 0.00 0.00 175.30 174.69 3i8i s GLN 89 N 1.58 3.33 0.24 3.54 2.00 -1.26 -4.77 119.66 124.31 3i8i s GLN 89 Ca 0.02 -0.28 -0.31 0.00 -2.00 0.00 0.00 55.36 52.79 3i8i s GLN 89 Cb -0.13 -3.96 -0.13 0.00 0.80 0.00 0.00 33.01 29.59 3i8i s GLN 89 CO -0.06 -1.09 1.55 -0.35 -0.50 0.00 0.00 175.29 174.84 3i8i n PRO 90 N 6.52 2.38 -4.38 1.67 -0.04 -1.26 -2.67 135.00 137.22 3i8i n PRO 90 Ca 0.00 0.85 -0.21 0.00 -0.04 0.00 0.00 63.50 64.10 3i8i n PRO 90 Cb 0.48 -2.60 -0.08 0.00 -0.04 0.00 0.00 33.50 31.25 3i8i n PRO 90 CO 0.00 0.00 0.00 1.52 -0.04 0.00 0.00 175.50 176.98 3i8i s TYR 91 N 0.33 1.71 -0.06 0.54 -0.85 -0.77 -3.11 117.35 115.14 3i8i s TYR 91 Ca 0.70 -1.44 -0.03 0.00 -0.52 0.00 0.00 57.07 55.78 3i8i s TYR 91 Cb -0.58 -0.91 0.04 0.00 0.38 0.00 0.00 41.96 40.88 3i8i s TYR 91 CO 0.44 -0.56 0.10 0.95 -1.52 0.00 0.00 175.55 174.96 3i8i s THR 92 N -3.42 -0.17 -0.11 -3.49 -4.23 0.56 -0.76 115.64 104.01 3i8i s THR 92 Ca 0.33 0.39 -0.26 0.00 -1.18 0.00 0.00 61.69 60.98 3i8i s THR 92 Cb 0.03 -0.21 -0.02 0.00 1.34 0.00 0.00 72.50 73.64 3i8i s THR 92 CO 0.20 0.17 0.84 -0.70 -0.54 0.00 0.00 174.62 174.58 3i8i s GLU 93 N 2.20 4.38 0.43 3.99 2.12 0.20 -1.43 118.70 130.59 3i8i s GLU 93 Ca 0.04 1.08 0.08 0.00 0.36 0.00 0.00 54.97 56.53 3i8i s GLU 93 Cb -0.12 -3.52 -0.02 0.00 0.26 0.00 0.00 34.13 30.73 3i8i s GLU 93 CO -0.04 -0.19 0.36 -0.51 -0.54 0.00 0.00 175.26 174.33 3i8i s LEU 94 N 1.65 3.31 -0.10 2.70 1.43 0.14 -0.36 118.68 127.44 3i8i s LEU 94 Ca 0.41 -0.82 -0.02 0.00 -1.03 0.00 0.00 54.13 52.67 3i8i s LEU 94 Cb -0.18 -1.91 0.04 0.00 0.03 0.00 0.00 46.19 44.17 3i8i s LEU 94 CO 0.17 -0.67 0.01 -0.22 0.23 0.00 0.00 176.35 175.86 3i8i s LEU 95 N -4.11 0.72 -0.36 1.79 0.20 -0.81 -0.68 118.68 115.43 3i8i s LEU 95 Ca 0.47 -0.26 -0.29 0.00 0.69 0.00 0.00 54.13 54.74 3i8i s LEU 95 Cb -0.02 -0.48 0.01 0.00 -0.43 0.00 0.00 46.19 45.26 3i8i s LEU 95 CO 0.27 -0.22 1.29 -0.63 -0.29 0.00 0.00 176.35 176.78 3i8i s ILE 96 N 1.94 4.11 -0.02 6.68 -1.09 0.17 -2.12 121.20 130.87 3i8i s ILE 96 Ca 0.04 1.21 -0.05 0.00 -2.23 0.00 0.00 60.65 59.62 3i8i s ILE 96 Cb -0.13 -4.25 -0.02 0.00 -1.58 0.00 0.00 42.46 36.48 3i8i s ILE 96 CO -0.06 -0.63 -0.09 0.29 -1.23 0.00 0.00 174.94 173.22 3i8i n LYS 97 N 7.57 0.14 -3.75 2.79 5.02 0.93 0.26 118.16 131.12 3i8i n LYS 97 Ca 0.15 0.05 -0.34 0.00 -2.02 0.00 0.00 58.31 56.15 3i8i n LYS 97 Cb 0.47 -0.62 -0.05 0.00 -0.02 0.00 0.00 35.03 34.82 3i8i n LYS 97 CO 0.00 0.00 0.00 -1.21 -0.52 0.00 0.00 177.40 175.67 3i8i s GLU 98 N -1.76 3.58 -0.43 1.97 0.41 0.05 -4.70 118.70 117.83 3i8i s GLU 98 Ca -0.07 -0.10 0.10 0.00 -0.41 0.00 0.00 54.97 54.48 3i8i s GLU 98 Cb 0.01 -3.02 0.38 0.00 -1.78 0.00 0.00 34.13 29.72 3i8i s GLU 98 CO 0.11 0.60 0.89 -0.89 -0.49 0.00 0.00 175.26 175.48 3i8i n ILE 99 N 0.80 1.35 -2.30 -1.63 2.08 -1.26 0.37 119.36 118.77 3i8i n ILE 99 Ca -0.08 -4.64 -0.43 0.00 0.56 0.00 0.00 62.75 58.16 3i8i n ILE 99 Cb 0.52 -0.56 -0.02 0.00 -0.75 0.00 0.00 39.64 38.83 3i8i n ILE 99 CO 0.00 0.00 0.00 -0.13 0.56 0.00 0.00 176.55 176.98 3i8i s ARG 100 N -3.02 3.73 0.00 0.38 0.52 -0.61 -4.94 118.95 115.01 3i8i s ARG 100 Ca 0.41 1.24 0.31 0.00 -0.52 0.00 0.00 55.73 57.18 3i8i s ARG 100 Cb 0.36 -3.99 1.72 0.00 0.52 0.00 0.00 34.95 33.56 3i8i s ARG 100 CO -0.09 -1.37 2.12 0.41 0.02 0.00 0.00 175.30 176.39