#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3f1f n PHE 2 N 0.00 1.42 -3.50 2.03 3.01 -1.26 -4.50 117.46 114.66 3f1f n PHE 2 Ca 0.00 0.67 -0.07 0.00 1.01 0.00 0.00 57.45 59.06 3f1f n PHE 2 Cb 0.00 -2.27 -0.08 0.00 -0.01 0.00 0.00 39.48 37.12 3f1f n PHE 2 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 3f1f s ALA 3 N -1.08 -1.35 -0.52 4.37 0.00 -1.15 -1.66 121.76 120.37 3f1f s ALA 3 Ca 0.58 1.43 -0.24 0.00 0.00 0.00 0.00 51.96 53.74 3f1f s ALA 3 Cb -0.67 -1.58 0.04 0.00 0.00 0.00 0.00 23.12 20.91 3f1f s ALA 3 CO 0.60 -1.00 0.89 0.42 0.00 0.00 0.00 175.76 176.67 3f1f s ILE 4 N 2.65 4.47 -0.06 0.00 -1.09 -0.20 -0.01 121.20 126.97 3f1f s ILE 4 Ca 0.05 0.30 -0.03 0.00 -2.23 0.00 0.00 60.65 58.74 3f1f s ILE 4 Cb -0.13 -4.48 -0.04 0.00 -1.58 0.00 0.00 42.46 36.23 3f1f s ILE 4 CO -0.15 -1.00 0.10 0.54 -1.23 0.00 0.00 174.94 173.20 3f1f s VAL 5 N 3.73 4.99 -0.06 2.92 0.11 0.53 0.19 120.40 132.80 3f1f s VAL 5 Ca 0.30 -0.15 -0.03 0.00 -2.93 0.00 0.00 61.98 59.16 3f1f s VAL 5 Cb -0.13 -3.22 -0.04 0.00 -1.53 0.00 0.00 36.38 31.46 3f1f s VAL 5 CO 0.20 0.48 0.09 -1.59 -3.33 0.00 0.00 175.10 170.95 3f1f s LYS 6 N -1.39 3.21 -0.20 1.54 -2.85 -1.22 -1.01 119.74 117.82 3f1f s LYS 6 Ca 0.19 -0.33 -0.31 0.00 -1.00 0.00 0.00 55.97 54.53 3f1f s LYS 6 Cb -0.12 -2.98 0.15 0.00 -2.06 0.00 0.00 37.83 32.82 3f1f s LYS 6 CO 0.09 0.71 1.17 -0.08 0.10 0.00 0.00 175.35 177.35 3f1f s THR 7 N -1.08 0.00 -1.23 3.79 -1.32 -0.74 -4.74 115.64 110.32 3f1f s THR 7 Ca 0.18 0.00 0.00 0.00 -1.21 0.00 0.00 61.69 60.66 3f1f s THR 7 Cb -0.12 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 69.87 3f1f s THR 7 CO 0.08 0.00 0.00 0.61 -2.21 0.00 0.00 174.62 173.10 3f1f n GLY 8 N 0.39 0.85 1.88 6.08 0.00 -1.26 -0.25 105.19 112.88 3f1f n GLY 8 Ca -0.04 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.98 3f1f n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3f1f n GLY 9 N -0.32 0.42 3.19 -0.02 0.00 -1.26 -4.81 105.19 102.38 3f1f n GLY 9 Ca -0.12 -1.03 -0.13 0.00 0.00 0.00 0.00 46.02 44.74 3f1f n GLY 9 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3f1f s LYS 10 N -1.95 0.35 0.07 1.61 1.02 0.65 -5.15 119.74 116.34 3f1f s LYS 10 Ca 0.00 0.46 -0.21 0.00 0.02 0.00 0.00 55.97 56.24 3f1f s LYS 10 Cb 0.00 0.13 -0.06 0.00 -0.52 0.00 0.00 37.83 37.38 3f1f s LYS 10 CO 0.00 -0.06 0.64 -0.65 -0.92 0.00 0.00 175.35 174.36 3f1f s GLN 11 N 0.36 4.34 0.00 1.68 -0.21 -1.26 -1.78 119.66 122.78 3f1f s GLN 11 Ca -0.02 0.86 -0.07 0.00 0.02 0.00 0.00 55.36 56.15 3f1f s GLN 11 Cb -0.03 -3.28 0.00 0.00 1.00 0.00 0.00 33.01 30.69 3f1f s GLN 11 CO -0.01 0.52 0.14 0.71 -2.12 0.00 0.00 175.29 174.52 3f1f s TYR 12 N -0.76 0.04 0.90 0.91 2.02 -0.18 -5.01 117.35 115.28 3f1f s TYR 12 Ca 0.32 -0.14 -0.14 0.00 -0.37 0.00 0.00 57.07 56.74 3f1f s TYR 12 Cb -0.20 -0.05 0.16 0.00 -0.40 0.00 0.00 41.96 41.47 3f1f s TYR 12 CO 0.20 -0.29 1.26 -0.98 -1.57 0.00 0.00 175.55 174.17 3f1f s ARG 13 N -1.39 1.10 -0.16 -0.62 1.04 -1.26 -0.34 118.95 117.32 3f1f s ARG 13 Ca -0.15 -0.29 -0.10 0.00 -1.04 0.00 0.00 55.73 54.15 3f1f s ARG 13 Cb -0.08 -1.91 0.05 0.00 -2.04 0.00 0.00 34.95 30.98 3f1f s ARG 13 CO 0.02 -2.11 0.40 0.08 -0.04 0.00 0.00 175.30 173.65 3f1f s VAL 14 N -3.75 -0.02 0.27 4.99 1.01 0.99 -4.78 120.40 119.11 3f1f s VAL 14 Ca 0.70 0.07 -0.04 0.00 0.00 0.00 0.00 61.98 62.71 3f1f s VAL 14 Cb -0.06 -0.58 -0.05 0.00 0.00 0.00 0.00 36.38 35.69 3f1f s VAL 14 CO 0.51 0.03 0.52 -1.61 0.00 0.00 0.00 175.10 174.55 3f1f s GLU 15 N 1.09 3.61 -0.48 2.72 0.41 -1.26 -2.92 118.70 121.86 3f1f s GLU 15 Ca -0.07 -0.07 -0.28 0.00 -0.41 0.00 0.00 54.97 54.14 3f1f s GLU 15 Cb -0.07 -2.69 -0.09 0.00 -1.78 0.00 0.00 34.13 29.50 3f1f s GLU 15 CO -0.09 0.26 2.39 -0.35 -0.49 0.00 0.00 175.26 176.98 3f1f n PRO 16 N -0.84 1.09 -1.40 0.39 -0.04 -1.26 -4.22 135.00 128.71 3f1f n PRO 16 Ca -0.02 0.14 0.00 0.00 -0.04 0.00 0.00 63.50 63.57 3f1f n PRO 16 Cb 0.54 -3.04 0.00 0.00 -0.04 0.00 0.00 33.50 30.96 3f1f n PRO 16 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3f1f n GLY 17 N 6.10 -3.96 0.00 0.55 0.00 -1.25 -4.97 105.19 101.66 3f1f n GLY 17 Ca 0.40 -0.39 0.00 0.00 0.00 0.00 0.00 46.02 46.03 3f1f n GLY 17 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 173.32 174.79 3f1f n LEU 18 N 0.65 0.00 -4.80 0.99 -0.00 -1.25 -4.91 117.00 107.69 3f1f n LEU 18 Ca 0.00 0.00 -0.38 0.00 -0.00 0.00 0.00 56.01 55.63 3f1f n LEU 18 Cb 0.00 0.00 -0.06 0.00 -0.00 0.00 0.00 43.42 43.36 3f1f n LEU 18 CO 0.00 0.00 0.45 -0.54 -0.00 0.00 0.00 177.39 177.30 3f1f s LYS 19 N -2.00 4.40 -0.14 1.47 1.02 -1.26 -1.27 119.74 121.95 3f1f s LYS 19 Ca 0.00 1.00 -0.08 0.00 0.02 0.00 0.00 55.97 56.91 3f1f s LYS 19 Cb 0.00 -3.05 0.05 0.00 -0.52 0.00 0.00 37.83 34.31 3f1f s LYS 19 CO 0.00 0.48 0.34 -1.17 -0.92 0.00 0.00 175.35 174.07 3f1f s LEU 20 N -1.59 0.27 -0.09 3.17 2.96 0.39 -4.99 118.68 118.80 3f1f s LEU 20 Ca 0.40 0.72 -0.18 0.00 -0.22 0.00 0.00 54.13 54.84 3f1f s LEU 20 Cb -0.20 1.09 -0.05 0.00 0.50 0.00 0.00 46.19 47.54 3f1f s LEU 20 CO 0.23 -0.17 0.48 -0.13 -1.32 0.00 0.00 176.35 175.45 3f1f s ARG 21 N 1.06 4.28 0.06 1.98 0.52 -1.26 -0.18 118.95 125.41 3f1f s ARG 21 Ca -0.07 0.48 0.00 0.00 -0.52 0.00 0.00 55.73 55.63 3f1f s ARG 21 Cb -0.08 -3.39 -0.03 0.00 0.52 0.00 0.00 34.95 31.97 3f1f s ARG 21 CO -0.08 0.26 -0.05 0.08 0.02 0.00 0.00 175.30 175.53 3f1f s VAL 22 N 0.27 0.37 0.11 3.52 1.01 -0.42 -4.98 120.40 120.29 3f1f s VAL 22 Ca 0.26 -1.55 -0.36 0.00 0.00 0.00 0.00 61.98 60.34 3f1f s VAL 22 Cb -0.16 -1.17 -0.17 0.00 0.00 0.00 0.00 36.38 34.89 3f1f s VAL 22 CO 0.12 -0.77 1.25 1.21 0.00 0.00 0.00 175.10 176.91 3f1f n GLU 23 N 0.58 1.06 -1.31 2.72 4.07 -1.26 -1.52 120.64 124.98 3f1f n GLU 23 Ca -0.17 0.38 -0.44 0.00 -0.06 0.00 0.00 57.16 56.88 3f1f n GLU 23 Cb 0.59 -1.96 -0.02 0.00 -0.06 0.00 0.00 31.44 29.99 3f1f n GLU 23 CO 0.00 0.00 0.00 1.17 -0.06 0.00 0.00 177.13 178.24 3f1f n LYS 24 N 2.19 0.00 -4.26 5.31 4.81 -1.25 -4.60 118.16 120.36 3f1f n LYS 24 Ca 0.17 0.00 -0.17 0.00 -0.87 0.00 0.00 58.31 57.44 3f1f n LYS 24 Cb 0.20 -0.98 -0.13 0.00 0.02 0.00 0.00 35.03 34.14 3f1f n LYS 24 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 3f1f s LEU 25 N 3.60 2.12 -0.71 3.14 1.43 -1.26 -4.92 118.68 122.09 3f1f s LEU 25 Ca 0.60 -0.34 -0.27 0.00 -1.03 0.00 0.00 54.13 53.09 3f1f s LEU 25 Cb -0.76 -0.41 0.03 0.00 0.03 0.00 0.00 46.19 45.08 3f1f s LEU 25 CO 0.58 0.00 1.26 -0.62 0.23 0.00 0.00 176.35 177.80 3f1f s ASP 26 N -0.82 6.22 0.06 2.29 -1.08 -1.26 -4.93 116.67 117.14 3f1f s ASP 26 Ca -0.01 -0.35 -0.27 0.00 -0.52 0.00 0.00 52.55 51.41 3f1f s ASP 26 Cb -0.06 -2.56 0.09 0.00 -1.46 0.00 0.00 42.92 38.93 3f1f s ASP 26 CO 0.00 -1.77 0.88 0.00 0.52 0.00 0.00 175.17 174.81 3f1f s ALA 27 N 5.58 -1.75 1.07 3.66 0.00 -1.26 -5.14 121.76 123.92 3f1f s ALA 27 Ca 0.36 0.70 -0.18 0.00 0.00 0.00 0.00 51.96 52.85 3f1f s ALA 27 Cb -0.08 0.52 0.08 0.00 0.00 0.00 0.00 23.12 23.64 3f1f s ALA 27 CO 0.17 -0.80 0.03 0.39 0.00 0.00 0.00 175.76 175.55 3f1f n GLU 28 N -0.32 -1.21 0.24 0.00 1.02 -1.26 -4.88 120.64 114.23 3f1f n GLU 28 Ca -0.09 -0.33 0.09 0.00 -0.02 0.00 0.00 57.16 56.81 3f1f n GLU 28 Cb 0.62 -1.70 0.61 0.00 -0.02 0.00 0.00 31.44 30.95 3f1f n GLU 28 CO 0.00 0.00 0.00 -1.00 1.18 0.00 0.00 177.13 177.31 3f1f h PRO 29 N -1.90 0.00 0.00 3.49 0.13 -2.00 -3.34 132.00 128.38 3f1f h PRO 29 Ca -0.51 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.62 3f1f h PRO 29 Cb 1.34 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.47 3f1f h PRO 29 CO 0.37 0.15 -0.34 0.41 -0.23 0.00 0.00 178.00 178.36 3f1f n GLY 30 N -0.89 0.02 0.00 1.56 0.00 -1.25 -3.63 105.19 100.99 3f1f n GLY 30 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.00 3f1f n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3f1f n ALA 31 N 0.00 0.00 -3.22 4.61 0.00 -1.26 -4.64 120.51 116.00 3f1f n ALA 31 Ca 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 53.44 53.30 3f1f n ALA 31 Cb 0.64 0.00 -0.15 0.00 0.00 0.00 0.00 19.45 19.94 3f1f n ALA 31 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 3f1f s THR 32 N 0.00 0.02 0.02 0.00 2.01 -1.26 -1.60 115.64 114.82 3f1f s THR 32 Ca 0.00 0.06 0.02 0.00 0.31 0.00 0.00 61.69 62.09 3f1f s THR 32 Cb 0.00 -0.07 -0.01 0.00 0.01 0.00 0.00 72.50 72.42 3f1f s THR 32 CO 0.00 0.05 -0.07 0.68 -0.69 0.00 0.00 174.62 174.59 3f1f s VAL 33 N 0.42 0.52 0.01 3.82 -7.23 0.12 -4.97 120.40 113.09 3f1f s VAL 33 Ca -0.04 -0.68 -0.15 0.00 -1.81 0.00 0.00 61.98 59.30 3f1f s VAL 33 Cb -0.05 -0.52 -0.06 0.00 0.56 0.00 0.00 36.38 36.31 3f1f s VAL 33 CO -0.01 -0.13 0.42 -0.70 -0.31 0.00 0.00 175.10 174.38 3f1f s GLU 34 N -0.88 3.94 -1.03 4.82 2.12 -1.26 -1.60 118.70 124.81 3f1f s GLU 34 Ca -0.04 0.44 -0.02 0.00 0.36 0.00 0.00 54.97 55.71 3f1f s GLU 34 Cb -0.06 -3.22 0.31 0.00 0.26 0.00 0.00 34.13 31.42 3f1f s GLU 34 CO 0.00 0.69 1.56 1.28 -0.54 0.00 0.00 175.26 178.25 3f1f n LEU 35 N 1.81 6.60 0.03 2.70 7.99 0.69 -4.83 117.00 131.99 3f1f n LEU 35 Ca -0.14 -5.30 0.21 0.00 -0.01 0.00 0.00 56.01 50.77 3f1f n LEU 35 Cb 0.52 -1.19 0.61 0.00 -0.11 0.00 0.00 43.42 43.26 3f1f n LEU 35 CO 0.38 1.86 1.19 1.55 -1.51 0.00 0.00 177.39 180.86 3f1f h PRO 36 N 4.87 0.00 -5.73 3.23 0.13 -1.84 -3.29 132.00 129.37 3f1f h PRO 36 Ca 0.32 0.00 -0.51 0.00 -0.87 0.00 0.00 66.00 64.93 3f1f h PRO 36 Cb 0.51 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.64 3f1f h PRO 36 CO 1.25 0.00 1.59 1.33 -0.23 0.00 0.00 178.00 181.94 3f1f n VAL 37 N -3.40 0.07 -3.63 1.56 0.24 -1.26 -4.56 118.33 107.35 3f1f n VAL 37 Ca 0.11 -0.65 -0.14 0.00 -2.04 0.00 0.00 64.34 61.62 3f1f n VAL 37 Cb 0.91 -2.62 -0.07 0.00 -1.47 0.00 0.00 33.84 30.59 3f1f n VAL 37 CO 0.00 0.00 0.00 -0.22 -2.14 0.00 0.00 176.83 174.47 3f1f s LEU 38 N 10.71 -0.66 -0.04 1.34 0.20 -1.24 -3.40 118.68 125.60 3f1f s LEU 38 Ca 1.01 1.35 0.03 0.00 0.69 0.00 0.00 54.13 57.20 3f1f s LEU 38 Cb -0.28 2.40 0.01 0.00 -0.43 0.00 0.00 46.19 47.89 3f1f s LEU 38 CO 0.31 -0.27 -0.10 -0.76 -0.29 0.00 0.00 176.35 175.23 3f1f s LEU 39 N 0.24 1.71 0.00 -0.68 2.01 0.50 -3.07 118.68 119.39 3f1f s LEU 39 Ca -0.01 -0.23 0.00 0.00 0.01 0.00 0.00 54.13 53.90 3f1f s LEU 39 Cb -0.04 -0.67 0.00 0.00 0.01 0.00 0.00 46.19 45.48 3f1f s LEU 39 CO 0.02 0.06 0.00 0.18 1.01 0.00 0.00 176.35 177.61 3f1f n LEU 40 N 3.50 0.00 -3.74 1.79 4.77 -1.21 -1.03 117.00 121.07 3f1f n LEU 40 Ca -0.20 0.00 -0.02 0.00 -0.03 0.00 0.00 56.01 55.76 3f1f n LEU 40 Cb 0.53 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.61 3f1f n LEU 40 CO 0.25 0.00 0.82 -0.83 -1.33 0.00 0.00 177.39 176.30 3f1f s GLY 41 N -1.18 -0.23 0.00 -0.72 0.00 -1.24 -4.67 107.32 99.27 3f1f s GLY 41 Ca 0.00 0.20 0.25 0.00 0.00 0.00 0.00 44.72 45.17 3f1f s GLY 41 CO 0.00 0.46 1.81 0.61 0.00 0.00 0.00 173.10 175.98 3f1f n GLY 42 N -0.52 -1.31 1.55 0.20 0.00 -0.66 -3.00 105.19 101.45 3f1f n GLY 42 Ca -0.06 -0.09 -0.11 0.00 0.00 0.00 0.00 46.02 45.76 3f1f n GLY 42 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3f1f n GLU 43 N -1.46 2.09 -2.29 1.61 4.71 -1.26 -4.88 120.64 119.17 3f1f n GLU 43 Ca 0.07 -3.12 -0.04 0.00 -0.01 0.00 0.00 57.16 54.07 3f1f n GLU 43 Cb 0.27 -1.96 -0.03 0.00 -1.01 0.00 0.00 31.44 28.72 3f1f n GLU 43 CO 0.00 0.00 0.00 1.63 0.09 0.00 0.00 177.13 178.85 3f1f n LYS 44 N -1.07 -3.77 -3.09 3.49 5.02 -1.16 -5.03 118.16 112.55 3f1f n LYS 44 Ca 0.42 2.91 -0.17 0.00 -2.02 0.00 0.00 58.31 59.45 3f1f n LYS 44 Cb 1.26 -4.13 -0.01 0.00 -0.02 0.00 0.00 35.03 32.13 3f1f n LYS 44 CO 0.00 0.00 0.00 2.41 -0.52 0.00 0.00 177.40 179.29 3f1f n THR 45 N 1.37 -0.22 -0.97 -0.18 -1.04 -1.26 -4.86 114.28 107.12 3f1f n THR 45 Ca -0.26 -3.82 -0.38 0.00 -2.04 0.00 0.00 64.05 57.55 3f1f n THR 45 Cb 0.40 -0.16 -0.05 0.00 -1.82 0.00 0.00 70.33 68.70 3f1f n THR 45 CO 0.00 0.00 0.00 1.33 -0.64 0.00 0.00 175.07 175.76 3f1f n VAL 46 N 0.55 0.00 -0.14 12.58 0.24 -1.26 -3.31 118.33 127.00 3f1f n VAL 46 Ca 0.20 -0.00 -0.10 0.00 -2.04 0.00 0.00 64.34 62.40 3f1f n VAL 46 Cb 0.64 0.00 0.05 0.00 -1.47 0.00 0.00 33.84 33.07 3f1f n VAL 46 CO 0.00 0.00 0.00 0.52 -2.14 0.00 0.00 176.83 175.21 3f1f n VAL 47 N 0.96 2.06 0.00 3.34 0.31 -1.26 -4.85 118.33 118.89 3f1f n VAL 47 Ca 0.13 -0.92 0.00 0.00 -0.01 0.00 0.00 64.34 63.54 3f1f n VAL 47 Cb 0.05 -1.00 0.00 0.00 -0.91 0.00 0.00 33.84 31.99 3f1f n VAL 47 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3f1f n GLY 48 N 0.14 0.00 3.64 2.92 0.00 -1.26 -3.54 105.19 107.09 3f1f n GLY 48 Ca 0.22 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.78 3f1f n GLY 48 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3f1f n THR 49 N 0.00 0.80 0.00 2.61 -2.24 -1.26 -4.71 114.28 109.48 3f1f n THR 49 Ca 0.00 -0.20 0.00 0.00 -2.27 0.00 0.00 64.05 61.58 3f1f n THR 49 Cb 0.00 -1.25 0.00 0.00 -2.10 0.00 0.00 70.33 66.98 3f1f n THR 49 CO 0.00 0.00 0.00 -2.65 -0.57 0.00 0.00 175.07 171.85 3f1f n PRO 50 N 2.09 0.00 -3.79 -0.78 -0.02 -1.23 -3.99 135.00 127.28 3f1f n PRO 50 Ca 0.13 0.00 -0.31 0.00 -2.02 0.00 0.00 63.50 61.30 3f1f n PRO 50 Cb 0.28 0.00 -0.04 0.00 -0.02 0.00 0.00 33.50 33.72 3f1f n PRO 50 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 3f1f s VAL 51 N -4.60 5.28 0.01 -1.45 1.01 -1.25 -4.78 120.40 114.62 3f1f s VAL 51 Ca 0.00 -0.17 -0.30 0.00 0.00 0.00 0.00 61.98 61.51 3f1f s VAL 51 Cb 0.00 -3.63 -0.08 0.00 0.00 0.00 0.00 36.38 32.67 3f1f s VAL 51 CO 0.00 0.09 1.88 0.54 0.00 0.00 0.00 175.10 177.61 3f1f s VAL 52 N -1.59 3.16 -1.22 2.92 0.11 -1.17 -4.77 120.40 117.84 3f1f s VAL 52 Ca 0.38 0.21 0.00 0.00 -2.93 0.00 0.00 61.98 59.64 3f1f s VAL 52 Cb -0.13 -3.14 0.00 0.00 -1.53 0.00 0.00 36.38 31.59 3f1f s VAL 52 CO 0.26 -0.02 0.88 -0.62 -3.33 0.00 0.00 175.10 172.28 3f1f n GLU 53 N 7.37 0.00 -3.15 1.54 1.02 -1.26 -4.09 120.64 122.07 3f1f n GLU 53 Ca 0.19 0.38 0.04 0.00 -0.02 0.00 0.00 57.16 57.76 3f1f n GLU 53 Cb 0.41 -1.50 -0.00 0.00 -0.02 0.00 0.00 31.44 30.33 3f1f n GLU 53 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 3f1f s GLY 54 N -2.76 -1.07 0.00 0.62 0.00 -1.26 -5.16 107.32 97.69 3f1f s GLY 54 Ca 0.00 1.58 0.00 0.00 0.00 0.00 0.00 44.72 46.30 3f1f s GLY 54 CO 0.00 3.70 0.00 0.00 0.00 0.00 0.00 173.10 176.80 3f1f n ALA 55 N 5.38 0.00 -3.50 3.20 0.00 -1.26 -5.03 120.51 119.30 3f1f n ALA 55 Ca 0.03 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.36 3f1f n ALA 55 Cb 0.54 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.96 3f1f n ALA 55 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 3f1f s SER 56 N 0.00 -0.48 -0.05 0.00 1.04 -1.21 -4.71 113.70 108.30 3f1f s SER 56 Ca 0.00 0.21 0.02 0.00 0.48 0.00 0.00 55.95 56.66 3f1f s SER 56 Cb 0.00 0.46 0.02 0.00 0.10 0.00 0.00 66.02 66.59 3f1f s SER 56 CO 0.00 -0.67 -0.09 0.54 0.98 0.00 0.00 173.24 174.00 3f1f s VAL 57 N -2.58 0.88 -0.11 5.02 0.11 -1.25 -3.84 120.40 118.63 3f1f s VAL 57 Ca -0.00 -0.34 -0.05 0.00 -2.93 0.00 0.00 61.98 58.66 3f1f s VAL 57 Cb -0.01 -0.83 -0.04 0.00 -1.53 0.00 0.00 36.38 33.98 3f1f s VAL 57 CO -0.05 0.30 0.07 -0.69 -3.33 0.00 0.00 175.10 171.40 3f1f s VAL 58 N 0.69 4.88 -0.00 2.04 1.01 0.19 -0.22 120.40 128.99 3f1f s VAL 58 Ca -0.12 -0.03 -0.11 0.00 0.00 0.00 0.00 61.98 61.72 3f1f s VAL 58 Cb -0.15 -3.10 0.01 0.00 0.00 0.00 0.00 36.38 33.15 3f1f s VAL 58 CO 0.02 0.60 0.23 0.00 0.00 0.00 0.00 175.10 175.95 3f1f s ALA 59 N -0.82 -0.56 -0.18 5.51 0.00 -0.63 -1.61 121.76 123.48 3f1f s ALA 59 Ca 0.13 0.08 -0.11 0.00 0.00 0.00 0.00 51.96 52.06 3f1f s ALA 59 Cb -0.12 0.11 -0.05 0.00 0.00 0.00 0.00 23.12 23.06 3f1f s ALA 59 CO 0.03 -0.25 0.19 -2.00 0.00 0.00 0.00 175.76 173.73 3f1f s GLU 60 N -1.45 4.17 -0.93 0.00 2.12 0.14 -0.71 118.70 122.04 3f1f s GLU 60 Ca -0.13 -0.09 -0.24 0.00 0.36 0.00 0.00 54.97 54.86 3f1f s GLU 60 Cb -0.06 -3.41 -0.00 0.00 0.26 0.00 0.00 34.13 30.92 3f1f s GLU 60 CO 0.02 0.31 1.72 0.14 -0.54 0.00 0.00 175.26 176.92 3f1f s VAL 61 N 0.31 3.64 -0.78 3.70 -7.23 -0.63 -0.16 120.40 119.25 3f1f s VAL 61 Ca 0.12 -0.48 0.09 0.00 -1.81 0.00 0.00 61.98 59.90 3f1f s VAL 61 Cb -0.12 -4.45 0.09 0.00 0.56 0.00 0.00 36.38 32.46 3f1f s VAL 61 CO 0.01 -1.37 1.29 -0.11 -0.31 0.00 0.00 175.10 174.60 3f1f n LEU 62 N 11.75 0.18 0.00 1.32 7.94 0.23 -3.76 117.00 134.66 3f1f n LEU 62 Ca 0.35 0.57 0.00 0.00 -1.11 0.00 0.00 56.01 55.83 3f1f n LEU 62 Cb 0.49 -0.58 0.00 0.00 0.53 0.00 0.00 43.42 43.86 3f1f n LEU 62 CO 0.63 -0.56 0.00 0.61 -1.11 0.00 0.00 177.39 176.96 3f1f n GLY 63 N -1.07 4.29 3.23 -3.96 0.00 -1.23 -4.93 105.19 101.52 3f1f n GLY 63 Ca 0.00 -1.50 -0.20 0.00 0.00 0.00 0.00 46.02 44.32 3f1f n GLY 63 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 3f1f n HIS 64 N -1.97 -3.23 0.00 1.61 8.25 -1.26 0.07 115.22 118.68 3f1f n HIS 64 Ca 0.00 -1.36 0.00 0.00 -0.26 0.00 0.00 57.72 56.10 3f1f n HIS 64 Cb 0.00 -0.66 0.00 0.00 1.12 0.00 0.00 29.99 30.45 3f1f n HIS 64 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3f1f n GLY 65 N -1.58 1.46 3.10 -1.41 0.00 -0.81 -4.80 105.19 101.16 3f1f n GLY 65 Ca 0.14 -0.33 -0.20 0.00 0.00 0.00 0.00 46.02 45.64 3f1f n GLY 65 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 3f1f n ARG 66 N -0.19 -0.19 -4.19 1.61 1.85 -1.26 -0.88 116.66 113.40 3f1f n ARG 66 Ca 0.00 -2.06 -0.17 0.00 -1.00 0.00 0.00 57.85 54.62 3f1f n ARG 66 Cb 0.00 -0.65 -0.11 0.00 -1.05 0.00 0.00 32.46 30.65 3f1f n ARG 66 CO 0.00 0.00 0.00 0.20 -0.01 0.00 0.00 177.63 177.82 3f1f s GLY 67 N -4.72 0.91 0.15 2.89 0.00 -1.15 -4.85 107.32 100.55 3f1f s GLY 67 Ca 0.55 -1.13 -0.33 0.00 0.00 0.00 0.00 44.72 43.80 3f1f s GLY 67 CO 0.37 -1.19 1.10 0.28 0.00 0.00 0.00 173.10 173.66 3f1f n LYS 68 N 0.85 0.92 -2.19 2.90 5.02 -1.26 -4.23 118.16 120.18 3f1f n LYS 68 Ca -0.18 0.33 -0.41 0.00 -2.02 0.00 0.00 58.31 56.03 3f1f n LYS 68 Cb 0.56 -1.78 -0.03 0.00 -0.02 0.00 0.00 35.03 33.76 3f1f n LYS 68 CO 0.00 0.00 0.00 0.21 -0.52 0.00 0.00 177.40 177.09 3f1f s LYS 69 N -0.38 4.41 0.04 1.97 2.20 -1.26 -4.73 119.74 121.98 3f1f s LYS 69 Ca 0.75 2.12 0.05 0.00 -0.36 0.00 0.00 55.97 58.53 3f1f s LYS 69 Cb -0.91 -3.11 -0.04 0.00 -1.51 0.00 0.00 37.83 32.26 3f1f s LYS 69 CO 0.53 -0.14 -0.09 0.42 -0.36 0.00 0.00 175.35 175.71 3f1f s ILE 70 N -0.87 3.43 -0.61 5.43 1.01 -0.61 -4.95 121.20 124.03 3f1f s ILE 70 Ca 0.50 -1.00 -0.13 0.00 0.00 0.00 0.00 60.65 60.02 3f1f s ILE 70 Cb -0.38 -2.52 0.16 0.00 0.01 0.00 0.00 42.46 39.72 3f1f s ILE 70 CO 0.48 0.29 0.54 -0.76 0.00 0.00 0.00 174.94 175.49 3f1f s LEU 71 N -1.70 6.18 -0.09 2.97 1.02 -1.26 -1.76 118.68 124.03 3f1f s LEU 71 Ca 0.18 -2.16 -0.30 0.00 0.02 0.00 0.00 54.13 51.88 3f1f s LEU 71 Cb -0.11 -2.14 -0.04 0.00 0.02 0.00 0.00 46.19 43.92 3f1f s LEU 71 CO 0.09 -0.70 1.55 0.68 0.02 0.00 0.00 176.35 177.99 3f1f s VAL 72 N 1.01 3.78 -0.29 -1.59 -7.23 -0.72 -4.94 120.40 110.42 3f1f s VAL 72 Ca 0.09 0.94 -0.04 0.00 -1.81 0.00 0.00 61.98 61.16 3f1f s VAL 72 Cb -0.23 -3.62 0.10 0.00 0.56 0.00 0.00 36.38 33.20 3f1f s VAL 72 CO -0.02 -0.10 0.13 -0.55 -0.31 0.00 0.00 175.10 174.26 3f1f s SER 73 N 3.02 3.55 0.24 4.85 0.15 -1.26 -1.11 113.70 123.14 3f1f s SER 73 Ca 0.68 -1.30 -0.17 0.00 0.70 0.00 0.00 55.95 55.87 3f1f s SER 73 Cb -0.30 -0.36 -0.08 0.00 -1.71 0.00 0.00 66.02 63.57 3f1f s SER 73 CO 0.25 -0.44 0.68 -0.54 1.20 0.00 0.00 173.24 174.40 3f1f s LYS 74 N 2.09 4.09 -0.23 5.44 1.02 -0.34 -4.93 119.74 126.88 3f1f s LYS 74 Ca 0.09 0.70 -0.04 0.00 0.02 0.00 0.00 55.97 56.74 3f1f s LYS 74 Cb -0.16 -2.73 0.12 0.00 -0.52 0.00 0.00 37.83 34.54 3f1f s LYS 74 CO -0.37 0.33 0.37 0.12 -0.92 0.00 0.00 175.35 174.88 3f1f s PHE 75 N -1.68 -0.76 -0.24 3.18 2.19 -1.26 -1.56 117.98 117.86 3f1f s PHE 75 Ca 0.46 0.91 -0.08 0.00 0.33 0.00 0.00 56.93 58.55 3f1f s PHE 75 Cb -0.14 0.04 -0.04 0.00 -1.31 0.00 0.00 43.02 41.57 3f1f s PHE 75 CO 0.20 -0.65 0.09 0.15 1.83 0.00 0.00 175.22 176.84 3f1f s LYS 76 N 2.54 3.82 1.17 10.12 1.02 -0.53 -5.04 119.74 132.83 3f1f s LYS 76 Ca 0.09 -0.40 -0.17 0.00 0.02 0.00 0.00 55.97 55.51 3f1f s LYS 76 Cb -0.15 -3.36 0.27 0.00 -0.52 0.00 0.00 37.83 34.07 3f1f s LYS 76 CO -0.15 -0.04 1.08 0.00 -0.92 0.00 0.00 175.35 175.32 3f1f s ALA 77 N 1.26 0.43 0.00 5.17 0.00 -1.26 -3.51 121.76 123.85 3f1f s ALA 77 Ca 0.05 -0.70 0.00 0.00 0.00 0.00 0.00 51.96 51.31 3f1f s ALA 77 Cb -0.14 -2.99 0.00 0.00 0.00 0.00 0.00 23.12 19.99 3f1f s ALA 77 CO 0.04 -3.53 0.00 0.36 0.00 0.00 0.00 175.76 172.63 3f1f n LYS 78 N -4.72 -1.85 -1.31 0.00 2.85 -1.26 -4.55 118.16 107.33 3f1f n LYS 78 Ca 0.10 0.14 0.02 0.00 -1.05 0.00 0.00 58.31 57.52 3f1f n LYS 78 Cb 0.58 -3.15 0.01 0.00 -0.65 0.00 0.00 35.03 31.83 3f1f n LYS 78 CO 0.00 0.00 0.00 0.28 -0.05 0.00 0.00 177.40 177.63 3f1f n VAL 79 N -0.54 0.00 -3.22 0.58 0.31 -1.24 -5.01 118.33 109.21 3f1f n VAL 79 Ca 0.00 -0.76 -0.10 0.00 -0.01 0.00 0.00 64.34 63.47 3f1f n VAL 79 Cb 0.14 0.87 -0.02 0.00 -0.91 0.00 0.00 33.84 33.92 3f1f n VAL 79 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3f1f n GLN 80 N 0.38 -0.94 -3.84 5.55 -0.00 -1.26 -4.85 117.38 112.42 3f1f n GLN 80 Ca 0.02 -0.09 -0.35 0.00 -0.00 0.00 0.00 57.00 56.58 3f1f n GLN 80 Cb 1.04 -0.67 -0.13 0.00 -0.00 0.00 0.00 30.24 30.48 3f1f n GLN 80 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 177.06 176.59 3f1f s TYR 81 N -3.72 3.49 -0.01 2.61 6.14 -1.23 -5.06 117.35 119.58 3f1f s TYR 81 Ca 0.04 -2.26 0.05 0.00 0.64 0.00 0.00 57.07 55.54 3f1f s TYR 81 Cb -0.02 -2.80 -0.01 0.00 0.42 0.00 0.00 41.96 39.54 3f1f s TYR 81 CO 0.27 -0.91 -0.16 1.03 0.64 0.00 0.00 175.55 176.42 3f1f s ARG 82 N 1.17 1.27 -0.07 4.97 3.00 -1.26 -1.46 118.95 126.57 3f1f s ARG 82 Ca 0.04 -0.59 -0.04 0.00 0.00 0.00 0.00 55.73 55.14 3f1f s ARG 82 Cb -0.21 -1.24 0.03 0.00 0.00 0.00 0.00 34.95 33.54 3f1f s ARG 82 CO -0.03 0.34 0.17 1.03 0.00 0.00 0.00 175.30 176.80 3f1f s ARG 83 N -0.43 0.13 -0.31 3.54 1.81 -0.60 -5.01 118.95 118.08 3f1f s ARG 83 Ca 0.06 0.36 0.00 0.00 -1.72 0.00 0.00 55.73 54.43 3f1f s ARG 83 Cb -0.06 -0.10 0.10 0.00 -0.45 0.00 0.00 34.95 34.43 3f1f s ARG 83 CO -0.00 -0.13 0.09 0.21 -0.68 0.00 0.00 175.30 174.78 3f1f s LYS 84 N 0.92 0.86 -0.11 3.54 2.20 -1.26 -1.20 119.74 124.68 3f1f s LYS 84 Ca -0.07 -1.22 -0.04 0.00 -0.36 0.00 0.00 55.97 54.28 3f1f s LYS 84 Cb -0.09 -2.23 -0.04 0.00 -1.51 0.00 0.00 37.83 33.97 3f1f s LYS 84 CO -0.05 -0.97 0.05 0.15 -0.36 0.00 0.00 175.35 174.16 3f1f s LYS 85 N 1.48 3.29 -0.00 4.03 1.02 -0.27 -5.02 119.74 124.27 3f1f s LYS 85 Ca 0.10 -0.33 -0.13 0.00 0.02 0.00 0.00 55.97 55.63 3f1f s LYS 85 Cb -0.18 -2.97 -0.05 0.00 -0.52 0.00 0.00 37.83 34.11 3f1f s LYS 85 CO -0.22 0.63 0.37 0.20 -0.92 0.00 0.00 175.35 175.41 3f1f s GLY 86 N -0.66 2.41 -0.18 -3.33 0.00 -1.26 -1.75 107.32 102.55 3f1f s GLY 86 Ca 0.11 -0.31 -0.04 0.00 0.00 0.00 0.00 44.72 44.49 3f1f s GLY 86 CO 0.02 0.02 0.25 -1.58 0.00 0.00 0.00 173.10 171.81 3f1f s HIS 87 N -1.13 -0.38 -0.11 1.90 5.04 -0.72 -4.97 115.29 114.92 3f1f s HIS 87 Ca 0.24 0.56 0.01 0.00 -1.54 0.00 0.00 55.06 54.33 3f1f s HIS 87 Cb -0.16 -0.21 -0.01 0.00 0.04 0.00 0.00 32.58 32.24 3f1f s HIS 87 CO 0.13 -0.51 -0.15 -0.98 -2.34 0.00 0.00 174.74 170.88 3f1f s ARG 88 N 2.38 3.18 -0.21 2.88 1.04 -1.26 -1.57 118.95 125.39 3f1f s ARG 88 Ca 0.05 -0.73 -0.09 0.00 -1.04 0.00 0.00 55.73 53.93 3f1f s ARG 88 Cb -0.14 -2.53 -0.05 0.00 -2.04 0.00 0.00 34.95 30.19 3f1f s ARG 88 CO -0.11 0.27 0.11 -1.14 -0.04 0.00 0.00 175.30 174.40 3f1f s GLN 89 N 0.18 4.04 0.70 3.89 0.74 -1.26 -4.72 119.66 123.22 3f1f s GLN 89 Ca -0.09 -0.30 -0.15 0.00 0.05 0.00 0.00 55.36 54.87 3f1f s GLN 89 Cb -0.15 -3.39 0.02 0.00 1.10 0.00 0.00 33.01 30.59 3f1f s GLN 89 CO 0.05 0.17 1.18 -1.25 -0.55 0.00 0.00 175.29 174.89 3f1f s PRO 90 N 0.70 2.42 0.22 1.67 0.04 -1.26 -2.92 135.00 135.87 3f1f s PRO 90 Ca 0.06 1.65 -0.10 0.00 0.04 0.00 0.00 61.00 62.65 3f1f s PRO 90 Cb -0.13 -1.88 0.04 0.00 0.04 0.00 0.00 34.50 32.57 3f1f s PRO 90 CO 0.01 -1.59 0.52 2.48 0.04 0.00 0.00 177.00 178.46 3f1f n TYR 91 N -2.52 -1.72 -3.94 0.56 0.18 -0.06 -3.97 117.16 105.69 3f1f n TYR 91 Ca 0.12 -1.10 -0.09 0.00 1.88 0.00 0.00 57.90 58.71 3f1f n TYR 91 Cb 0.51 0.55 -0.09 0.00 -0.38 0.00 0.00 39.34 39.92 3f1f n TYR 91 CO 0.00 0.00 0.00 0.95 -2.08 0.00 0.00 176.86 175.73 3f1f s THR 92 N -2.41 0.13 -0.39 -3.48 -4.23 -0.58 -1.92 115.64 102.77 3f1f s THR 92 Ca 0.11 -1.11 -0.12 0.00 -1.18 0.00 0.00 61.69 59.39 3f1f s THR 92 Cb -0.03 -0.88 0.03 0.00 1.34 0.00 0.00 72.50 72.96 3f1f s THR 92 CO 0.07 -0.61 0.23 -1.61 -0.54 0.00 0.00 174.62 172.16 3f1f s GLU 93 N -2.59 2.83 -0.13 3.99 2.02 0.11 -1.30 118.70 123.63 3f1f s GLU 93 Ca -0.05 -1.11 -0.21 0.00 0.02 0.00 0.00 54.97 53.62 3f1f s GLU 93 Cb -0.01 -3.79 -0.03 0.00 0.10 0.00 0.00 34.13 30.39 3f1f s GLU 93 CO -0.05 -0.74 0.60 -0.51 0.02 0.00 0.00 175.26 174.58 3f1f s LEU 94 N 1.57 4.24 -0.25 1.80 1.43 0.75 0.77 118.68 128.99 3f1f s LEU 94 Ca 0.02 0.94 -0.11 0.00 -1.03 0.00 0.00 54.13 53.95 3f1f s LEU 94 Cb -0.20 -2.88 -0.05 0.00 0.03 0.00 0.00 46.19 43.09 3f1f s LEU 94 CO 0.07 -0.13 0.20 -0.22 0.23 0.00 0.00 176.35 176.50 3f1f s LEU 95 N 1.13 4.09 0.62 1.79 0.20 0.77 -0.46 118.68 126.82 3f1f s LEU 95 Ca 0.30 0.12 -0.13 0.00 0.69 0.00 0.00 54.13 55.11 3f1f s LEU 95 Cb -0.16 -2.16 -0.03 0.00 -0.43 0.00 0.00 46.19 43.41 3f1f s LEU 95 CO 0.13 0.01 1.04 -0.63 -0.29 0.00 0.00 176.35 176.61 3f1f s ILE 96 N 1.32 4.16 0.00 6.68 -1.09 -0.40 0.26 121.20 132.13 3f1f s ILE 96 Ca 0.09 0.84 0.00 0.00 -2.23 0.00 0.00 60.65 59.35 3f1f s ILE 96 Cb -0.14 -3.52 0.00 0.00 -1.58 0.00 0.00 42.46 37.21 3f1f s ILE 96 CO 0.07 -0.78 0.00 0.29 -1.23 0.00 0.00 174.94 173.29 3f1f n LYS 97 N -2.50 0.00 -2.83 2.79 5.02 -0.63 -3.90 118.16 116.10 3f1f n LYS 97 Ca 0.07 0.00 -0.42 0.00 -2.02 0.00 0.00 58.31 55.95 3f1f n LYS 97 Cb 0.53 0.00 -0.04 0.00 -0.02 0.00 0.00 35.03 35.51 3f1f n LYS 97 CO 0.00 0.00 0.00 -1.21 -0.52 0.00 0.00 177.40 175.67 3f1f s GLU 98 N 0.00 4.25 -0.36 1.97 2.02 -1.22 -4.04 118.70 121.32 3f1f s GLU 98 Ca 0.00 1.08 0.08 0.00 0.02 0.00 0.00 54.97 56.14 3f1f s GLU 98 Cb 0.00 -3.61 0.72 0.00 0.10 0.00 0.00 34.13 31.34 3f1f s GLU 98 CO 0.00 -0.46 1.84 0.44 0.02 0.00 0.00 175.26 177.10 3f1f n ILE 99 N 5.05 3.01 -1.56 -1.63 -0.00 -1.26 0.56 119.36 123.53 3f1f n ILE 99 Ca 0.07 -1.70 -0.59 0.00 -0.00 0.00 0.00 62.75 60.53 3f1f n ILE 99 Cb 0.48 -0.40 -0.09 0.00 -0.00 0.00 0.00 39.64 39.62 3f1f n ILE 99 CO 0.00 0.00 0.00 -2.11 -0.00 0.00 0.00 176.55 174.44 3f1f n ARG 100 N -0.45 0.58 0.00 6.28 1.85 -1.25 -4.85 116.66 118.82 3f1f n ARG 100 Ca 0.47 0.19 0.11 0.00 -1.00 0.00 0.00 57.85 57.62 3f1f n ARG 100 Cb 1.48 -1.88 0.64 0.00 -1.05 0.00 0.00 32.46 31.65 3f1f n ARG 100 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03