#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i9e s PHE 2 N 0.00 1.54 0.31 1.12 -0.12 -1.26 -4.76 117.98 114.80 3i9e s PHE 2 Ca 0.00 -0.89 -0.07 0.00 -0.05 0.00 0.00 56.93 55.92 3i9e s PHE 2 Cb 0.00 -1.85 0.00 0.00 -0.63 0.00 0.00 43.02 40.54 3i9e s PHE 2 CO 0.00 -0.43 0.48 0.00 -0.05 0.00 0.00 175.22 175.21 3i9e s ALA 3 N -2.81 0.36 -0.33 1.99 0.00 -0.76 -1.16 121.76 119.05 3i9e s ALA 3 Ca 0.28 -1.27 -0.00 0.00 0.00 0.00 0.00 51.96 50.97 3i9e s ALA 3 Cb -0.02 1.11 0.11 0.00 0.00 0.00 0.00 23.12 24.32 3i9e s ALA 3 CO 0.18 -0.81 0.12 0.42 0.00 0.00 0.00 175.76 175.67 3i9e s ILE 4 N -3.38 0.94 0.22 0.00 -1.09 -1.24 -1.89 121.20 114.75 3i9e s ILE 4 Ca 0.27 -1.60 0.01 0.00 -2.23 0.00 0.00 60.65 57.10 3i9e s ILE 4 Cb -0.00 -1.70 -0.04 0.00 -1.58 0.00 0.00 42.46 39.14 3i9e s ILE 4 CO 0.15 -0.72 0.38 0.68 -1.23 0.00 0.00 174.94 174.21 3i9e s VAL 5 N 1.39 5.22 -0.26 2.92 -7.23 -0.69 -0.14 120.40 121.61 3i9e s VAL 5 Ca 0.11 -0.54 -0.02 0.00 -1.81 0.00 0.00 61.98 59.73 3i9e s VAL 5 Cb -0.19 -3.77 0.08 0.00 0.56 0.00 0.00 36.38 33.06 3i9e s VAL 5 CO -0.20 -0.23 0.07 -0.75 -0.31 0.00 0.00 175.10 173.68 3i9e s LYS 6 N -3.53 0.65 0.07 4.82 2.20 -1.22 -0.21 119.74 122.52 3i9e s LYS 6 Ca 0.37 -0.73 0.02 0.00 -0.36 0.00 0.00 55.97 55.27 3i9e s LYS 6 Cb -0.11 -1.96 -0.03 0.00 -1.51 0.00 0.00 37.83 34.23 3i9e s LYS 6 CO 0.30 -0.83 -0.08 -0.08 -0.36 0.00 0.00 175.35 174.30 3i9e s THR 7 N 1.77 0.65 -0.78 3.43 -1.32 -0.66 -4.77 115.64 113.96 3i9e s THR 7 Ca 0.05 -1.47 0.00 0.00 -1.21 0.00 0.00 61.69 59.05 3i9e s THR 7 Cb -0.17 -1.11 0.00 0.00 -1.51 0.00 0.00 72.50 69.71 3i9e s THR 7 CO -0.19 -0.59 0.00 0.61 -2.21 0.00 0.00 174.62 172.24 3i9e n GLY 8 N 0.78 0.93 2.37 6.08 0.00 -1.26 -1.84 105.19 112.24 3i9e n GLY 8 Ca -0.18 -0.51 -0.15 0.00 0.00 0.00 0.00 46.02 45.17 3i9e n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i9e n GLY 9 N -1.78 -0.24 3.08 -0.02 0.00 -1.26 -4.97 105.19 100.01 3i9e n GLY 9 Ca -0.07 -0.22 -0.12 0.00 0.00 0.00 0.00 46.02 45.60 3i9e n GLY 9 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i9e s LYS 10 N -4.89 0.30 0.12 1.61 1.02 -0.77 -5.17 119.74 111.97 3i9e s LYS 10 Ca 0.05 0.09 -0.05 0.00 0.02 0.00 0.00 55.97 56.07 3i9e s LYS 10 Cb -0.02 0.14 -0.05 0.00 -0.52 0.00 0.00 37.83 37.37 3i9e s LYS 10 CO 0.06 -0.05 0.36 -0.65 -0.92 0.00 0.00 175.35 174.15 3i9e s GLN 11 N -0.31 3.62 0.04 1.68 -0.21 -1.26 -1.65 119.66 121.57 3i9e s GLN 11 Ca -0.04 -0.09 -0.01 0.00 0.02 0.00 0.00 55.36 55.24 3i9e s GLN 11 Cb -0.03 -2.89 -0.03 0.00 1.00 0.00 0.00 33.01 31.07 3i9e s GLN 11 CO 0.01 0.49 -0.01 0.71 -2.12 0.00 0.00 175.29 174.37 3i9e s TYR 12 N -1.61 0.40 -1.11 0.91 2.02 0.71 -4.96 117.35 113.72 3i9e s TYR 12 Ca 0.39 -0.84 -0.12 0.00 -0.37 0.00 0.00 57.07 56.14 3i9e s TYR 12 Cb -0.12 -0.30 0.23 0.00 -0.40 0.00 0.00 41.96 41.37 3i9e s TYR 12 CO 0.24 -0.33 1.19 0.50 -1.57 0.00 0.00 175.55 175.57 3i9e s ARG 13 N -3.09 4.08 0.73 -0.62 3.00 -1.26 -1.71 118.95 120.08 3i9e s ARG 13 Ca -0.01 -2.86 -0.11 0.00 -1.00 0.00 0.00 55.73 51.75 3i9e s ARG 13 Cb 0.02 -4.73 0.03 0.00 0.00 0.00 0.00 34.95 30.26 3i9e s ARG 13 CO -0.07 -1.45 1.09 0.14 0.00 0.00 0.00 175.30 175.01 3i9e s VAL 14 N 0.04 3.45 -0.29 7.11 -7.23 -0.79 -4.84 120.40 117.85 3i9e s VAL 14 Ca 0.34 0.47 -0.22 0.00 -1.81 0.00 0.00 61.98 60.75 3i9e s VAL 14 Cb -0.07 -3.38 0.16 0.00 0.56 0.00 0.00 36.38 33.65 3i9e s VAL 14 CO -0.06 -0.62 1.19 -0.70 -0.31 0.00 0.00 175.10 174.61 3i9e s GLU 15 N -5.27 0.28 0.20 4.82 2.12 -1.26 -1.82 118.70 117.76 3i9e s GLU 15 Ca 0.59 0.37 -0.33 0.00 0.36 0.00 0.00 54.97 55.96 3i9e s GLU 15 Cb -0.12 0.12 -0.14 0.00 0.26 0.00 0.00 34.13 34.25 3i9e s GLU 15 CO 0.53 -0.04 1.48 -0.35 -0.54 0.00 0.00 175.26 176.34 3i9e n PRO 16 N 2.36 2.06 -0.92 4.30 -0.04 -1.26 -2.05 135.00 139.45 3i9e n PRO 16 Ca -0.13 0.74 0.00 0.00 -0.04 0.00 0.00 63.50 64.06 3i9e n PRO 16 Cb 0.57 -2.44 0.00 0.00 -0.04 0.00 0.00 33.50 31.58 3i9e n PRO 16 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3i9e n GLY 17 N 2.71 1.18 3.25 0.55 0.00 0.59 -4.93 105.19 108.53 3i9e n GLY 17 Ca 0.14 -0.34 -0.33 0.00 0.00 0.00 0.00 46.02 45.50 3i9e n GLY 17 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3i9e s LEU 18 N -0.17 2.40 -0.45 0.99 0.20 -0.87 -4.91 118.68 115.87 3i9e s LEU 18 Ca 0.00 -0.49 -0.15 0.00 0.69 0.00 0.00 54.13 54.17 3i9e s LEU 18 Cb 0.00 -1.54 0.05 0.00 -0.43 0.00 0.00 46.19 44.28 3i9e s LEU 18 CO 0.00 0.09 0.37 -0.54 -0.29 0.00 0.00 176.35 175.98 3i9e s LYS 19 N 0.78 2.98 0.03 1.98 3.01 -1.26 0.21 119.74 127.46 3i9e s LYS 19 Ca -0.06 -1.21 0.09 0.00 -1.01 0.00 0.00 55.97 53.77 3i9e s LYS 19 Cb -0.15 -4.07 -0.03 0.00 -1.01 0.00 0.00 37.83 32.56 3i9e s LYS 19 CO 0.00 -0.93 -0.26 -1.17 0.51 0.00 0.00 175.35 173.50 3i9e s LEU 20 N 1.69 2.13 -0.17 3.17 2.96 0.13 -4.96 118.68 123.64 3i9e s LEU 20 Ca 0.05 -0.56 -0.07 0.00 -0.22 0.00 0.00 54.13 53.34 3i9e s LEU 20 Cb -0.22 -1.30 -0.04 0.00 0.50 0.00 0.00 46.19 45.13 3i9e s LEU 20 CO 0.08 0.28 0.05 -0.60 -1.32 0.00 0.00 176.35 174.84 3i9e s ARG 21 N -1.06 3.85 0.19 1.98 6.06 -1.26 -0.15 118.95 128.56 3i9e s ARG 21 Ca 0.11 -0.35 0.00 0.00 -2.50 0.00 0.00 55.73 52.99 3i9e s ARG 21 Cb -0.10 -3.15 -0.04 0.00 0.06 0.00 0.00 34.95 31.71 3i9e s ARG 21 CO 0.01 0.34 0.07 0.08 -2.50 0.00 0.00 175.30 173.30 3i9e s VAL 22 N 0.18 0.35 0.13 7.11 1.01 -0.63 -4.97 120.40 123.59 3i9e s VAL 22 Ca 0.04 -1.97 -0.33 0.00 0.00 0.00 0.00 61.98 59.71 3i9e s VAL 22 Cb -0.12 -2.34 -0.13 0.00 0.00 0.00 0.00 36.38 33.78 3i9e s VAL 22 CO 0.01 -0.22 1.66 1.21 0.00 0.00 0.00 175.10 177.75 3i9e n GLU 23 N -0.28 2.29 -1.29 2.72 4.07 -1.26 -1.40 120.64 125.49 3i9e n GLU 23 Ca -0.02 0.83 -0.48 0.00 -0.06 0.00 0.00 57.16 57.43 3i9e n GLU 23 Cb 0.65 -2.63 -0.05 0.00 -0.06 0.00 0.00 31.44 29.35 3i9e n GLU 23 CO 0.00 0.00 0.00 1.17 -0.06 0.00 0.00 177.13 178.24 3i9e n LYS 24 N 4.07 0.00 -4.70 5.31 4.81 -1.24 -4.60 118.16 121.81 3i9e n LYS 24 Ca 0.18 0.00 -0.30 0.00 -0.87 0.00 0.00 58.31 57.31 3i9e n LYS 24 Cb 0.30 -1.13 -0.13 0.00 0.02 0.00 0.00 35.03 34.09 3i9e n LYS 24 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 3i9e s LEU 25 N 1.23 2.41 -1.18 3.14 1.43 -1.26 -4.94 118.68 119.51 3i9e s LEU 25 Ca 0.70 -0.53 -0.16 0.00 -1.03 0.00 0.00 54.13 53.10 3i9e s LEU 25 Cb -0.99 -1.40 0.13 0.00 0.03 0.00 0.00 46.19 43.96 3i9e s LEU 25 CO 0.50 0.24 1.48 -0.62 0.23 0.00 0.00 176.35 178.18 3i9e s ASP 26 N -1.47 6.90 -0.29 2.29 2.15 -1.26 -4.87 116.67 120.12 3i9e s ASP 26 Ca 0.14 -2.58 -0.15 0.00 0.43 0.00 0.00 52.55 50.39 3i9e s ASP 26 Cb -0.10 -2.46 0.13 0.00 -0.30 0.00 0.00 42.92 40.19 3i9e s ASP 26 CO 0.04 -0.97 0.86 0.00 -0.17 0.00 0.00 175.17 174.93 3i9e s ALA 27 N 2.75 -2.25 0.24 3.66 0.00 -1.26 -5.16 121.76 119.74 3i9e s ALA 27 Ca 0.45 2.24 -0.04 0.00 0.00 0.00 0.00 51.96 54.61 3i9e s ALA 27 Cb -0.01 -1.74 -0.04 0.00 0.00 0.00 0.00 23.12 21.33 3i9e s ALA 27 CO 0.00 -0.60 -0.18 0.39 0.00 0.00 0.00 175.76 175.38 3i9e n GLU 28 N 4.44 0.00 0.25 0.00 1.02 -1.26 -4.81 120.64 120.28 3i9e n GLU 28 Ca -0.16 0.00 0.15 0.00 -0.02 0.00 0.00 57.16 57.13 3i9e n GLU 28 Cb 0.55 -0.26 0.47 0.00 -0.02 0.00 0.00 31.44 32.18 3i9e n GLU 28 CO 0.00 0.00 0.00 -1.00 1.18 0.00 0.00 177.13 177.31 3i9e h PRO 29 N -0.21 0.00 0.05 3.49 0.13 -1.95 -3.30 132.00 130.20 3i9e h PRO 29 Ca -0.11 0.00 -0.38 0.00 -0.87 0.00 0.00 66.00 64.64 3i9e h PRO 29 Cb 0.34 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 31.42 3i9e h PRO 29 CO 0.07 0.02 -2.20 0.41 -0.23 0.00 0.00 178.00 176.06 3i9e n GLY 30 N 0.47 -0.49 2.51 1.56 0.00 -1.26 -3.92 105.19 104.07 3i9e n GLY 30 Ca 0.02 -0.18 -0.32 0.00 0.00 0.00 0.00 46.02 45.53 3i9e n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i9e n ALA 31 N -3.28 -4.92 -2.38 4.61 0.00 -1.24 -4.52 120.51 108.79 3i9e n ALA 31 Ca -0.40 -1.06 -0.29 0.00 0.00 0.00 0.00 53.44 51.68 3i9e n ALA 31 Cb 0.97 -0.72 -0.16 0.00 0.00 0.00 0.00 19.45 19.55 3i9e n ALA 31 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 3i9e s THR 32 N -1.68 1.83 0.10 0.00 2.01 -1.26 -2.72 115.64 113.93 3i9e s THR 32 Ca 0.31 -0.99 0.09 0.00 0.31 0.00 0.00 61.69 61.41 3i9e s THR 32 Cb 0.05 -1.52 -0.04 0.00 0.01 0.00 0.00 72.50 71.01 3i9e s THR 32 CO 0.58 0.52 -0.22 -0.69 -0.69 0.00 0.00 174.62 174.11 3i9e s VAL 33 N -0.54 1.84 -0.12 3.82 1.01 0.19 -4.97 120.40 121.64 3i9e s VAL 33 Ca 0.09 -1.57 0.03 0.00 0.00 0.00 0.00 61.98 60.53 3i9e s VAL 33 Cb -0.09 -1.66 0.00 0.00 0.00 0.00 0.00 36.38 34.64 3i9e s VAL 33 CO -0.01 -0.00 -0.22 -0.70 0.00 0.00 0.00 175.10 174.17 3i9e s GLU 34 N -1.89 3.07 -0.93 2.72 2.12 -1.26 -0.48 118.70 122.05 3i9e s GLU 34 Ca 0.08 -0.85 -0.02 0.00 0.36 0.00 0.00 54.97 54.54 3i9e s GLU 34 Cb -0.10 -2.38 0.26 0.00 0.26 0.00 0.00 34.13 32.17 3i9e s GLU 34 CO 0.04 0.11 1.02 1.47 -0.54 0.00 0.00 175.26 177.36 3i9e n LEU 35 N 3.74 4.93 -0.40 2.70 -0.00 -0.55 -4.90 117.00 122.52 3i9e n LEU 35 Ca -0.19 -5.20 0.32 0.00 -0.00 0.00 0.00 56.01 50.93 3i9e n LEU 35 Cb 0.52 -1.12 0.51 0.00 -0.00 0.00 0.00 43.42 43.34 3i9e n LEU 35 CO 0.28 1.67 0.92 -2.65 -0.00 0.00 0.00 177.39 177.61 3i9e n PRO 36 N 1.80 -0.01 -1.55 1.47 -0.02 -1.26 -3.91 135.00 131.51 3i9e n PRO 36 Ca 0.25 0.80 -0.40 0.00 -2.02 0.00 0.00 63.50 62.13 3i9e n PRO 36 Cb 0.37 -1.70 -0.04 0.00 -0.02 0.00 0.00 33.50 32.11 3i9e n PRO 36 CO 0.00 0.00 0.00 1.33 1.98 0.00 0.00 175.50 178.81 3i9e n VAL 37 N -3.68 0.08 -3.77 -1.45 0.24 -1.26 -4.41 118.33 104.08 3i9e n VAL 37 Ca 0.29 -0.61 -0.13 0.00 -2.04 0.00 0.00 64.34 61.85 3i9e n VAL 37 Cb 1.22 -2.52 -0.13 0.00 -1.47 0.00 0.00 33.84 30.94 3i9e n VAL 37 CO 0.00 0.00 0.00 -0.22 -2.14 0.00 0.00 176.83 174.47 3i9e s LEU 38 N 10.45 0.91 -0.01 1.34 0.20 -1.25 -3.41 118.68 126.90 3i9e s LEU 38 Ca 1.02 0.35 0.06 0.00 0.69 0.00 0.00 54.13 56.25 3i9e s LEU 38 Cb -0.34 0.50 -0.09 0.00 -0.43 0.00 0.00 46.19 45.83 3i9e s LEU 38 CO 0.32 -0.12 0.14 0.18 -0.29 0.00 0.00 176.35 176.58 3i9e n LEU 39 N 3.77 0.02 -3.83 -0.68 7.99 0.80 -2.78 117.00 122.29 3i9e n LEU 39 Ca -0.21 -0.03 -0.10 0.00 -0.01 0.00 0.00 56.01 55.66 3i9e n LEU 39 Cb 0.55 0.00 -0.08 0.00 -0.11 0.00 0.00 43.42 43.78 3i9e n LEU 39 CO 0.18 0.00 -0.07 -0.76 -1.51 0.00 0.00 177.39 175.24 3i9e s LEU 40 N -3.35 1.28 0.10 2.23 1.43 -1.26 -4.57 118.68 114.54 3i9e s LEU 40 Ca -0.02 -0.46 0.08 0.00 -1.03 0.00 0.00 54.13 52.70 3i9e s LEU 40 Cb 0.04 1.08 -0.04 0.00 0.03 0.00 0.00 46.19 47.30 3i9e s LEU 40 CO 0.25 -0.65 -0.14 -0.83 0.23 0.00 0.00 176.35 175.22 3i9e s GLY 41 N -2.43 1.73 0.35 -3.19 0.00 -0.70 -3.71 107.32 99.36 3i9e s GLY 41 Ca -0.01 -1.27 0.17 0.00 0.00 0.00 0.00 44.72 43.61 3i9e s GLY 41 CO -0.07 -1.23 1.69 -1.33 0.00 0.00 0.00 173.10 172.16 3i9e h GLY 42 N 3.81 0.00 -4.52 0.20 0.00 -1.48 -3.28 103.07 97.80 3i9e h GLY 42 Ca -0.49 0.00 -0.51 0.00 0.00 0.00 0.00 47.33 46.32 3i9e h GLY 42 CO 0.49 0.00 0.45 1.18 0.00 0.00 0.00 176.54 178.66 3i9e n GLU 43 N -3.56 2.41 0.00 4.80 -0.58 -1.26 -4.74 120.64 117.70 3i9e n GLU 43 Ca -0.00 -2.41 0.00 0.00 -0.42 0.00 0.00 57.16 54.33 3i9e n GLU 43 Cb 0.54 -2.13 0.00 0.00 -0.57 0.00 0.00 31.44 29.28 3i9e n GLU 43 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 3i9e n LYS 44 N 0.73 0.00 -0.26 3.49 4.76 -1.24 -4.71 118.16 120.93 3i9e n LYS 44 Ca 0.49 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.93 3i9e n LYS 44 Cb 0.53 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.72 3i9e n LYS 44 CO 0.00 0.00 0.00 2.41 -1.37 0.00 0.00 177.40 178.44 3i9e n THR 45 N -0.05 0.00 -3.72 -0.18 -1.04 -1.26 -4.69 114.28 103.34 3i9e n THR 45 Ca 0.00 0.00 -0.28 0.00 -2.04 0.00 0.00 64.05 61.73 3i9e n THR 45 Cb 0.00 0.00 -0.12 0.00 -1.82 0.00 0.00 70.33 68.39 3i9e n THR 45 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 3i9e s VAL 46 N 0.00 1.85 0.00 12.58 0.11 -1.26 -4.90 120.40 128.78 3i9e s VAL 46 Ca 0.00 -3.42 0.00 0.00 -2.93 0.00 0.00 61.98 55.63 3i9e s VAL 46 Cb 0.00 -2.24 0.00 0.00 -1.53 0.00 0.00 36.38 32.61 3i9e s VAL 46 CO 0.00 -1.04 0.00 0.55 -3.33 0.00 0.00 175.10 171.28 3i9e n VAL 47 N 2.59 0.00 -1.67 2.04 3.14 -1.26 -1.72 118.33 121.45 3i9e n VAL 47 Ca 0.20 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.58 3i9e n VAL 47 Cb 0.38 -0.57 0.00 0.00 -1.06 0.00 0.00 33.84 32.59 3i9e n VAL 47 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 3i9e n GLY 48 N 3.24 -1.67 1.77 7.55 0.00 -1.26 -4.53 105.19 110.28 3i9e n GLY 48 Ca 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 46.02 45.93 3i9e n GLY 48 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3i9e n THR 49 N 1.12 0.00 0.00 2.61 -2.24 -1.26 -4.07 114.28 110.44 3i9e n THR 49 Ca 0.00 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.78 3i9e n THR 49 Cb 0.00 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.23 3i9e n THR 49 CO 0.00 0.00 0.00 -0.81 -0.57 0.00 0.00 175.07 173.69 3i9e n PRO 50 N 0.10 0.00 -1.31 -0.78 -0.04 -1.26 -4.92 135.00 126.79 3i9e n PRO 50 Ca 0.00 0.00 -0.29 0.00 -0.04 0.00 0.00 63.50 63.17 3i9e n PRO 50 Cb 0.00 -0.50 0.17 0.00 -0.04 0.00 0.00 33.50 33.13 3i9e n PRO 50 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 3i9e s VAL 51 N -0.25 1.95 -0.34 0.52 1.01 -1.26 -4.54 120.40 117.49 3i9e s VAL 51 Ca 0.00 0.00 0.08 0.00 0.00 0.00 0.00 61.98 62.06 3i9e s VAL 51 Cb 0.00 -2.60 0.60 0.00 0.00 0.00 0.00 36.38 34.39 3i9e s VAL 51 CO 0.00 0.00 1.67 1.33 0.00 0.00 0.00 175.10 178.10 3i9e n VAL 52 N -4.12 2.82 -0.38 2.92 0.24 -1.12 -4.78 118.33 113.92 3i9e n VAL 52 Ca 0.07 -2.23 0.00 0.00 -2.04 0.00 0.00 64.34 60.14 3i9e n VAL 52 Cb 0.58 -0.37 0.00 0.00 -1.47 0.00 0.00 33.84 32.58 3i9e n VAL 52 CO 0.00 0.00 0.00 1.21 -2.14 0.00 0.00 176.83 175.90 3i9e n GLU 53 N -0.93 -0.47 0.00 7.34 2.13 -1.26 -3.44 120.64 124.01 3i9e n GLU 53 Ca 0.43 0.00 0.00 0.00 0.66 0.00 0.00 57.16 58.25 3i9e n GLU 53 Cb 1.30 -0.97 0.00 0.00 0.27 0.00 0.00 31.44 32.04 3i9e n GLU 53 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 3i9e n GLY 54 N -0.02 -0.09 3.75 8.31 0.00 -1.26 -5.13 105.19 110.74 3i9e n GLY 54 Ca 0.00 -0.04 -0.29 0.00 0.00 0.00 0.00 46.02 45.69 3i9e n GLY 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i9e s ALA 55 N -1.43 1.46 -0.22 4.61 0.00 -1.22 -4.86 121.76 120.09 3i9e s ALA 55 Ca 0.00 -0.53 -0.37 0.00 0.00 0.00 0.00 51.96 51.07 3i9e s ALA 55 Cb 0.00 -3.04 0.15 0.00 0.00 0.00 0.00 23.12 20.23 3i9e s ALA 55 CO 0.00 -2.54 1.37 -1.12 0.00 0.00 0.00 175.76 173.47 3i9e s SER 56 N -3.88 -0.03 0.08 0.00 0.01 -0.39 -4.70 113.70 104.80 3i9e s SER 56 Ca 0.65 -0.01 0.07 0.00 1.31 0.00 0.00 55.95 57.97 3i9e s SER 56 Cb -0.15 0.03 -0.03 0.00 0.21 0.00 0.00 66.02 66.08 3i9e s SER 56 CO 0.55 -0.06 -0.18 0.68 0.41 0.00 0.00 173.24 174.64 3i9e s VAL 57 N -2.10 1.43 -0.23 3.43 -7.23 -1.26 -2.16 120.40 112.28 3i9e s VAL 57 Ca 0.12 -1.37 -0.06 0.00 -1.81 0.00 0.00 61.98 58.87 3i9e s VAL 57 Cb 0.01 -1.32 -0.02 0.00 0.56 0.00 0.00 36.38 35.61 3i9e s VAL 57 CO -0.04 -0.08 0.02 -0.69 -0.31 0.00 0.00 175.10 174.00 3i9e s VAL 58 N -1.13 3.95 0.12 1.32 1.01 0.31 -1.48 120.40 124.50 3i9e s VAL 58 Ca 0.03 -0.30 0.06 0.00 0.00 0.00 0.00 61.98 61.77 3i9e s VAL 58 Cb -0.10 -2.82 -0.04 0.00 0.00 0.00 0.00 36.38 33.42 3i9e s VAL 58 CO 0.03 0.38 -0.15 0.00 0.00 0.00 0.00 175.10 175.36 3i9e s ALA 59 N 1.44 1.55 -0.15 5.51 0.00 0.37 -0.76 121.76 129.72 3i9e s ALA 59 Ca 0.05 -1.29 -0.01 0.00 0.00 0.00 0.00 51.96 50.71 3i9e s ALA 59 Cb -0.15 -0.10 -0.01 0.00 0.00 0.00 0.00 23.12 22.86 3i9e s ALA 59 CO 0.01 0.14 -0.11 -2.00 0.00 0.00 0.00 175.76 173.80 3i9e s GLU 60 N -2.56 3.42 -0.19 0.00 2.12 -0.75 0.54 118.70 121.28 3i9e s GLU 60 Ca 0.09 -0.66 -0.29 0.00 0.36 0.00 0.00 54.97 54.47 3i9e s GLU 60 Cb -0.06 -2.72 -0.03 0.00 0.26 0.00 0.00 34.13 31.58 3i9e s GLU 60 CO 0.03 0.15 1.62 0.14 -0.54 0.00 0.00 175.26 176.66 3i9e s VAL 61 N 0.52 3.69 -2.10 3.70 -7.23 -1.10 -2.13 120.40 115.75 3i9e s VAL 61 Ca -0.07 0.79 0.30 0.00 -1.81 0.00 0.00 61.98 61.19 3i9e s VAL 61 Cb -0.15 -3.66 0.68 0.00 0.56 0.00 0.00 36.38 33.80 3i9e s VAL 61 CO 0.04 -0.24 1.97 0.18 -0.31 0.00 0.00 175.10 176.74 3i9e n LEU 62 N 8.16 0.64 0.00 1.32 4.32 0.30 -4.17 117.00 127.57 3i9e n LEU 62 Ca 0.18 -0.18 0.00 0.00 -0.02 0.00 0.00 56.01 56.00 3i9e n LEU 62 Cb 0.45 -0.04 0.00 0.00 -1.62 0.00 0.00 43.42 42.20 3i9e n LEU 62 CO 0.64 0.11 0.00 0.61 -1.22 0.00 0.00 177.39 177.53 3i9e n GLY 63 N 1.13 0.49 3.16 -0.72 0.00 -1.21 -4.93 105.19 103.11 3i9e n GLY 63 Ca 0.20 -1.85 -0.22 0.00 0.00 0.00 0.00 46.02 44.15 3i9e n GLY 63 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3i9e s HIS 64 N -1.37 1.38 0.32 1.61 3.76 -1.26 -1.70 115.29 118.04 3i9e s HIS 64 Ca 0.00 -0.33 -0.12 0.00 -0.15 0.00 0.00 55.06 54.46 3i9e s HIS 64 Cb 0.00 -0.84 0.02 0.00 1.11 0.00 0.00 32.58 32.87 3i9e s HIS 64 CO 0.00 0.03 0.62 0.20 -0.85 0.00 0.00 174.74 174.74 3i9e s GLY 65 N -0.91 0.63 -0.05 -2.22 0.00 -1.19 -5.00 107.32 98.58 3i9e s GLY 65 Ca 0.04 -0.91 0.04 0.00 0.00 0.00 0.00 44.72 43.89 3i9e s GLY 65 CO 0.01 -0.53 -0.15 0.50 0.00 0.00 0.00 173.10 172.93 3i9e s ARG 66 N -3.19 2.50 0.09 2.90 0.52 -1.26 -1.27 118.95 119.25 3i9e s ARG 66 Ca 0.20 -0.70 -0.24 0.00 -0.52 0.00 0.00 55.73 54.48 3i9e s ARG 66 Cb -0.03 -2.37 -0.07 0.00 0.52 0.00 0.00 34.95 33.00 3i9e s ARG 66 CO 0.12 0.62 0.71 0.20 0.02 0.00 0.00 175.30 176.97 3i9e s GLY 67 N -0.71 2.80 -0.25 -3.53 0.00 -1.00 -4.95 107.32 99.68 3i9e s GLY 67 Ca 0.11 0.24 -0.40 0.00 0.00 0.00 0.00 44.72 44.67 3i9e s GLY 67 CO 0.01 0.84 1.25 0.28 0.00 0.00 0.00 173.10 175.48 3i9e n LYS 68 N 2.09 0.00 -1.59 2.90 5.02 -1.26 -4.25 118.16 121.07 3i9e n LYS 68 Ca -0.06 0.00 -0.48 0.00 -2.02 0.00 0.00 58.31 55.75 3i9e n LYS 68 Cb 0.50 -1.38 -0.04 0.00 -0.02 0.00 0.00 35.03 34.09 3i9e n LYS 68 CO 0.00 0.00 0.00 1.17 -0.52 0.00 0.00 177.40 178.05 3i9e n LYS 69 N 2.65 1.32 -4.15 1.97 4.81 -1.26 -4.91 118.16 118.59 3i9e n LYS 69 Ca 0.24 0.47 -0.34 0.00 -0.87 0.00 0.00 58.31 57.81 3i9e n LYS 69 Cb 0.00 -1.99 -0.14 0.00 0.02 0.00 0.00 35.03 32.93 3i9e n LYS 69 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 3i9e s ILE 70 N -0.22 3.40 -0.35 3.15 1.01 -0.17 -4.92 121.20 123.10 3i9e s ILE 70 Ca 0.71 -0.50 -0.23 0.00 0.00 0.00 0.00 60.65 60.64 3i9e s ILE 70 Cb -0.81 -2.52 0.01 0.00 0.01 0.00 0.00 42.46 39.15 3i9e s ILE 70 CO 0.52 0.45 0.75 -0.76 0.00 0.00 0.00 174.94 175.91 3i9e s LEU 71 N 1.09 4.15 -0.48 2.97 1.02 -1.26 -1.21 118.68 124.95 3i9e s LEU 71 Ca 0.01 0.37 -0.17 0.00 0.02 0.00 0.00 54.13 54.36 3i9e s LEU 71 Cb -0.15 -2.98 0.06 0.00 0.02 0.00 0.00 46.19 43.14 3i9e s LEU 71 CO -0.01 -0.68 0.48 0.54 0.02 0.00 0.00 176.35 176.71 3i9e s VAL 72 N 2.99 5.08 0.17 -1.59 0.11 0.76 -4.97 120.40 122.94 3i9e s VAL 72 Ca 0.30 -0.74 0.06 0.00 -2.93 0.00 0.00 61.98 58.67 3i9e s VAL 72 Cb -0.14 -4.17 -0.04 0.00 -1.53 0.00 0.00 36.38 30.50 3i9e s VAL 72 CO 0.16 -0.64 0.07 -0.94 -3.33 0.00 0.00 175.10 170.42 3i9e s SER 73 N 2.50 5.18 -0.05 3.54 1.04 -1.26 -2.27 113.70 122.38 3i9e s SER 73 Ca 0.09 -0.25 -0.02 0.00 0.48 0.00 0.00 55.95 56.25 3i9e s SER 73 Cb -0.21 -1.25 0.03 0.00 0.10 0.00 0.00 66.02 64.69 3i9e s SER 73 CO 0.10 0.08 0.10 -0.54 0.98 0.00 0.00 173.24 173.96 3i9e s LYS 74 N -3.02 0.06 -0.02 4.02 1.02 -0.85 -5.01 119.74 115.95 3i9e s LYS 74 Ca 0.29 0.27 -0.00 0.00 0.02 0.00 0.00 55.97 56.55 3i9e s LYS 74 Cb -0.10 -0.15 0.02 0.00 -0.52 0.00 0.00 37.83 37.09 3i9e s LYS 74 CO 0.21 -0.13 0.03 0.12 -0.92 0.00 0.00 175.35 174.66 3i9e s PHE 75 N 0.90 0.00 -0.25 3.18 2.19 -1.26 -0.67 117.98 122.07 3i9e s PHE 75 Ca -0.07 0.13 0.00 0.00 0.33 0.00 0.00 56.93 57.32 3i9e s PHE 75 Cb -0.10 -0.17 0.04 0.00 -1.31 0.00 0.00 43.02 41.49 3i9e s PHE 75 CO -0.04 -0.07 -0.09 0.15 1.83 0.00 0.00 175.22 176.99 3i9e s LYS 76 N 0.81 2.59 0.43 10.12 1.02 -0.10 -5.01 119.74 129.60 3i9e s LYS 76 Ca -0.07 -1.13 -0.26 0.00 0.02 0.00 0.00 55.97 54.53 3i9e s LYS 76 Cb -0.10 -2.91 -0.09 0.00 -0.52 0.00 0.00 37.83 34.21 3i9e s LYS 76 CO -0.02 -0.46 1.46 0.00 -0.92 0.00 0.00 175.35 175.41 3i9e n ALA 77 N 4.57 2.21 -3.50 5.17 0.00 -1.26 -3.75 120.51 123.94 3i9e n ALA 77 Ca -0.16 0.28 -0.20 0.00 0.00 0.00 0.00 53.44 53.37 3i9e n ALA 77 Cb 0.45 -2.41 0.02 0.00 0.00 0.00 0.00 19.45 17.51 3i9e n ALA 77 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3i9e n LYS 78 N 0.02 -1.37 0.00 0.00 5.02 -1.26 -4.84 118.16 115.72 3i9e n LYS 78 Ca 0.04 0.86 0.00 0.00 -2.02 0.00 0.00 58.31 57.19 3i9e n LYS 78 Cb 0.41 -4.22 0.00 0.00 -0.02 0.00 0.00 35.03 31.19 3i9e n LYS 78 CO 0.00 0.00 0.00 1.55 -0.52 0.00 0.00 177.40 178.43 3i9e n VAL 79 N -3.02 0.00 -4.09 -0.18 3.14 -1.25 -5.00 118.33 107.92 3i9e n VAL 79 Ca -0.12 0.00 -0.36 0.00 -2.96 0.00 0.00 64.34 60.90 3i9e n VAL 79 Cb 0.59 0.00 -0.03 0.00 -1.06 0.00 0.00 33.84 33.35 3i9e n VAL 79 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3i9e n GLN 80 N 0.00 -1.11 -3.91 1.45 1.13 -1.26 -4.93 117.38 108.74 3i9e n GLN 80 Ca 0.00 0.18 -0.28 0.00 -1.94 0.00 0.00 57.00 54.96 3i9e n GLN 80 Cb 0.00 -3.41 -0.16 0.00 0.11 0.00 0.00 30.24 26.77 3i9e n GLN 80 CO 0.00 0.00 0.00 -0.47 -1.44 0.00 0.00 177.06 175.15 3i9e s TYR 81 N -3.89 1.78 -0.12 1.08 6.14 -1.25 -5.05 117.35 116.03 3i9e s TYR 81 Ca 0.24 -1.10 -0.09 0.00 0.64 0.00 0.00 57.07 56.76 3i9e s TYR 81 Cb -0.12 -1.36 0.04 0.00 0.42 0.00 0.00 41.96 40.94 3i9e s TYR 81 CO 0.96 -0.62 0.31 1.03 0.64 0.00 0.00 175.55 177.87 3i9e s ARG 82 N 1.61 0.33 -0.03 4.97 0.52 -1.26 -0.93 118.95 124.16 3i9e s ARG 82 Ca 0.01 0.53 0.01 0.00 -0.52 0.00 0.00 55.73 55.76 3i9e s ARG 82 Cb -0.15 0.06 0.02 0.00 0.52 0.00 0.00 34.95 35.40 3i9e s ARG 82 CO -0.08 -0.10 -0.01 1.03 0.02 0.00 0.00 175.30 176.16 3i9e s ARG 83 N 0.70 0.40 -0.17 3.54 1.81 0.15 -5.01 118.95 120.36 3i9e s ARG 83 Ca -0.04 0.03 0.01 0.00 -1.72 0.00 0.00 55.73 54.00 3i9e s ARG 83 Cb -0.06 -0.53 0.02 0.00 -0.45 0.00 0.00 34.95 33.93 3i9e s ARG 83 CO -0.05 -0.11 -0.19 0.21 -0.68 0.00 0.00 175.30 174.48 3i9e s LYS 84 N 0.91 3.02 -0.02 3.54 2.20 -1.26 -2.00 119.74 126.12 3i9e s LYS 84 Ca -0.10 -0.82 0.01 0.00 -0.36 0.00 0.00 55.97 54.70 3i9e s LYS 84 Cb -0.13 -2.57 0.01 0.00 -1.51 0.00 0.00 37.83 33.63 3i9e s LYS 84 CO -0.01 -0.17 -0.05 0.21 -0.36 0.00 0.00 175.35 174.97 3i9e s LYS 85 N 1.21 0.63 0.01 4.03 2.20 -0.96 -5.03 119.74 121.83 3i9e s LYS 85 Ca 0.03 -0.14 -0.11 0.00 -0.36 0.00 0.00 55.97 55.39 3i9e s LYS 85 Cb -0.14 -0.65 -0.05 0.00 -1.51 0.00 0.00 37.83 35.49 3i9e s LYS 85 CO -0.10 0.01 0.35 0.20 -0.36 0.00 0.00 175.35 175.45 3i9e s GLY 86 N 0.45 2.37 0.02 5.54 0.00 -1.26 -0.17 107.32 114.27 3i9e s GLY 86 Ca -0.06 -0.37 0.02 0.00 0.00 0.00 0.00 44.72 44.32 3i9e s GLY 86 CO -0.00 -0.08 -0.07 -1.58 0.00 0.00 0.00 173.10 171.36 3i9e s HIS 87 N -1.20 0.62 -0.18 1.90 2.46 -0.35 -4.93 115.29 113.61 3i9e s HIS 87 Ca 0.26 -0.28 -0.05 0.00 0.47 0.00 0.00 55.06 55.46 3i9e s HIS 87 Cb -0.15 -0.38 0.07 0.00 -0.13 0.00 0.00 32.58 31.99 3i9e s HIS 87 CO 0.14 -0.04 0.11 1.03 -2.47 0.00 0.00 174.74 173.51 3i9e s ARG 88 N -0.82 0.09 -0.28 2.88 0.52 -1.26 -1.00 118.95 119.08 3i9e s ARG 88 Ca -0.03 -0.06 -0.29 0.00 -0.52 0.00 0.00 55.73 54.83 3i9e s ARG 88 Cb -0.06 -1.71 0.01 0.00 0.52 0.00 0.00 34.95 33.71 3i9e s ARG 88 CO 0.00 -0.68 1.10 -1.14 0.02 0.00 0.00 175.30 174.60 3i9e s GLN 89 N 2.17 4.12 0.48 3.54 2.00 -1.26 -4.72 119.66 125.99 3i9e s GLN 89 Ca 0.03 1.22 -0.22 0.00 -2.00 0.00 0.00 55.36 54.40 3i9e s GLN 89 Cb -0.16 -3.72 -0.07 0.00 0.80 0.00 0.00 33.01 29.85 3i9e s GLN 89 CO -0.11 -0.83 1.13 -1.25 -0.50 0.00 0.00 175.29 173.74 3i9e s PRO 90 N 3.55 3.69 0.00 1.67 0.04 -1.26 -2.37 135.00 140.33 3i9e s PRO 90 Ca 0.47 1.67 0.00 0.00 0.04 0.00 0.00 61.00 63.17 3i9e s PRO 90 Cb -0.14 -2.28 0.00 0.00 0.04 0.00 0.00 34.50 32.12 3i9e s PRO 90 CO 0.13 -0.58 0.00 2.48 0.04 0.00 0.00 177.00 179.07 3i9e n TYR 91 N -0.71 -0.07 -3.67 0.56 0.18 -0.39 -3.62 117.16 109.44 3i9e n TYR 91 Ca 0.08 0.00 -0.09 0.00 1.88 0.00 0.00 57.90 59.77 3i9e n TYR 91 Cb 0.49 0.00 -0.09 0.00 -0.38 0.00 0.00 39.34 39.37 3i9e n TYR 91 CO 0.00 0.00 0.00 0.95 -2.08 0.00 0.00 176.86 175.73 3i9e s THR 92 N -1.70 -0.01 -0.29 -3.48 -4.23 -0.49 -3.20 115.64 102.24 3i9e s THR 92 Ca 0.00 0.03 -0.11 0.00 -1.18 0.00 0.00 61.69 60.43 3i9e s THR 92 Cb 0.00 -0.82 -0.04 0.00 1.34 0.00 0.00 72.50 72.97 3i9e s THR 92 CO 0.00 0.01 0.20 -0.70 -0.54 0.00 0.00 174.62 173.60 3i9e s GLU 93 N 1.32 3.88 0.29 3.99 2.12 -0.69 -1.60 118.70 128.01 3i9e s GLU 93 Ca -0.08 -0.36 0.08 0.00 0.36 0.00 0.00 54.97 54.98 3i9e s GLU 93 Cb -0.06 -3.68 -0.04 0.00 0.26 0.00 0.00 34.13 30.61 3i9e s GLU 93 CO -0.14 -0.22 0.13 -0.51 -0.54 0.00 0.00 175.26 173.98 3i9e s LEU 94 N 1.77 3.46 -0.09 2.70 1.43 0.79 0.11 118.68 128.84 3i9e s LEU 94 Ca 0.07 -0.53 0.02 0.00 -1.03 0.00 0.00 54.13 52.66 3i9e s LEU 94 Cb -0.16 -1.98 0.01 0.00 0.03 0.00 0.00 46.19 44.09 3i9e s LEU 94 CO 0.11 -0.13 -0.15 -0.22 0.23 0.00 0.00 176.35 176.19 3i9e s LEU 95 N -3.81 1.73 -0.13 1.79 1.98 -0.91 0.22 118.68 119.55 3i9e s LEU 95 Ca 0.35 -0.40 -0.25 0.00 -2.89 0.00 0.00 54.13 50.94 3i9e s LEU 95 Cb -0.06 -1.03 -0.02 0.00 0.66 0.00 0.00 46.19 45.74 3i9e s LEU 95 CO 0.23 0.04 0.78 -0.63 -1.89 0.00 0.00 176.35 174.88 3i9e s ILE 96 N 0.81 4.94 -0.02 6.68 -1.09 0.13 -1.80 121.20 130.85 3i9e s ILE 96 Ca -0.11 1.56 -0.06 0.00 -2.23 0.00 0.00 60.65 59.81 3i9e s ILE 96 Cb -0.16 -4.10 -0.03 0.00 -1.58 0.00 0.00 42.46 36.60 3i9e s ILE 96 CO 0.02 0.11 -0.13 0.29 -1.23 0.00 0.00 174.94 174.00 3i9e n LYS 97 N 4.69 0.20 -4.50 2.79 5.02 0.06 0.22 118.16 126.64 3i9e n LYS 97 Ca 0.02 0.08 -0.30 0.00 -2.02 0.00 0.00 58.31 56.10 3i9e n LYS 97 Cb 0.50 -0.84 -0.13 0.00 -0.02 0.00 0.00 35.03 34.54 3i9e n LYS 97 CO 0.00 0.00 0.00 -1.21 -0.52 0.00 0.00 177.40 175.67 3i9e s GLU 98 N -2.30 1.67 -0.60 1.97 0.41 -0.99 -4.54 118.70 114.31 3i9e s GLU 98 Ca -0.11 -1.21 0.05 0.00 -0.41 0.00 0.00 54.97 53.29 3i9e s GLU 98 Cb 0.02 -2.01 0.30 0.00 -1.78 0.00 0.00 34.13 30.66 3i9e s GLU 98 CO 0.16 0.48 0.86 0.44 -0.49 0.00 0.00 175.26 176.71 3i9e n ILE 99 N 1.13 2.75 -1.92 -1.63 -0.00 -1.26 -0.53 119.36 117.90 3i9e n ILE 99 Ca -0.17 -5.43 -0.43 0.00 -0.00 0.00 0.00 62.75 56.73 3i9e n ILE 99 Cb 0.53 -1.68 -0.03 0.00 -0.00 0.00 0.00 39.64 38.45 3i9e n ILE 99 CO 0.00 0.00 0.00 -0.13 -0.00 0.00 0.00 176.55 176.42 3i9e s ARG 100 N -3.05 3.46 0.00 6.28 0.52 -0.92 -4.92 118.95 120.33 3i9e s ARG 100 Ca 0.45 1.71 0.20 0.00 -0.52 0.00 0.00 55.73 57.56 3i9e s ARG 100 Cb 0.23 -4.19 0.15 0.00 0.52 0.00 0.00 34.95 31.66 3i9e s ARG 100 CO -0.09 -1.71 1.12 0.41 0.02 0.00 0.00 175.30 175.06