#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kni n PHE 2 N 0.00 0.00 -1.54 2.03 7.35 -1.26 -4.77 117.46 119.26 3kni n PHE 2 Ca 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 3kni n PHE 2 Cb 0.00 -0.15 0.00 0.00 0.35 0.00 0.00 39.48 39.68 3kni n PHE 2 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 3kni n ALA 3 N -2.95 -1.22 -4.03 3.13 0.00 -1.26 -3.65 120.51 110.54 3kni n ALA 3 Ca -0.08 0.11 -0.33 0.00 0.00 0.00 0.00 53.44 53.14 3kni n ALA 3 Cb 0.57 -0.72 -0.16 0.00 0.00 0.00 0.00 19.45 19.14 3kni n ALA 3 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 3kni s ILE 4 N -1.47 2.11 0.37 0.00 1.01 -1.12 -1.39 121.20 120.71 3kni s ILE 4 Ca 0.00 -0.93 0.03 0.00 0.00 0.00 0.00 60.65 59.75 3kni s ILE 4 Cb 0.00 -1.88 0.03 0.00 0.01 0.00 0.00 42.46 40.62 3kni s ILE 4 CO 0.00 0.54 0.22 1.33 0.00 0.00 0.00 174.94 177.02 3kni n VAL 5 N 4.54 0.00 -3.67 2.92 0.24 -1.20 -0.71 118.33 120.43 3kni n VAL 5 Ca -0.21 -1.53 -0.12 0.00 -2.04 0.00 0.00 64.34 60.44 3kni n VAL 5 Cb 0.50 -0.06 -0.12 0.00 -1.47 0.00 0.00 33.84 32.69 3kni n VAL 5 CO 0.00 0.00 0.00 -0.75 -2.14 0.00 0.00 176.83 173.94 3kni s LYS 6 N -3.48 0.21 -0.01 7.34 2.20 -1.21 -2.76 119.74 122.03 3kni s LYS 6 Ca 0.16 0.79 -0.01 0.00 -0.36 0.00 0.00 55.97 56.55 3kni s LYS 6 Cb -0.01 0.04 -0.00 0.00 -1.51 0.00 0.00 37.83 36.34 3kni s LYS 6 CO 0.10 -0.25 0.03 -0.08 -0.36 0.00 0.00 175.35 174.79 3kni s THR 7 N 2.23 0.02 -1.41 3.43 -1.32 -0.96 -4.70 115.64 112.94 3kni s THR 7 Ca -0.02 -0.20 -0.04 0.00 -1.21 0.00 0.00 61.69 60.22 3kni s THR 7 Cb -0.12 -0.12 0.00 0.00 -1.51 0.00 0.00 72.50 70.76 3kni s THR 7 CO -0.10 -0.11 0.48 0.61 -2.21 0.00 0.00 174.62 173.29 3kni n GLY 8 N 2.71 -0.38 3.80 6.08 0.00 -1.26 -2.70 105.19 113.43 3kni n GLY 8 Ca -0.15 0.01 -0.27 0.00 0.00 0.00 0.00 46.02 45.62 3kni n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kni n GLY 9 N -1.40 -0.45 3.48 -0.02 0.00 -1.26 -4.97 105.19 100.57 3kni n GLY 9 Ca -0.11 0.19 -0.10 0.00 0.00 0.00 0.00 46.02 45.99 3kni n GLY 9 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kni s LYS 10 N -6.38 1.45 -0.03 1.61 1.02 -1.10 -5.17 119.74 111.15 3kni s LYS 10 Ca 0.48 -1.36 0.01 0.00 0.02 0.00 0.00 55.97 55.11 3kni s LYS 10 Cb -0.23 0.41 0.03 0.00 -0.52 0.00 0.00 37.83 37.52 3kni s LYS 10 CO 0.81 -0.57 -0.01 -0.65 -0.92 0.00 0.00 175.35 174.00 3kni s GLN 11 N -4.05 0.40 -0.05 1.68 -0.21 -1.26 -2.26 119.66 113.91 3kni s GLN 11 Ca 0.27 0.03 0.00 0.00 0.02 0.00 0.00 55.36 55.69 3kni s GLN 11 Cb 0.02 -0.54 0.02 0.00 1.00 0.00 0.00 33.01 33.51 3kni s GLN 11 CO 0.10 -0.12 -0.03 0.71 -2.12 0.00 0.00 175.29 173.84 3kni s TYR 12 N 0.96 0.65 0.08 0.91 2.02 -1.11 -5.00 117.35 115.86 3kni s TYR 12 Ca -0.10 -0.16 -0.32 0.00 -0.37 0.00 0.00 57.07 56.12 3kni s TYR 12 Cb -0.14 -0.65 -0.11 0.00 -0.40 0.00 0.00 41.96 40.67 3kni s TYR 12 CO -0.01 -0.21 1.86 -2.13 -1.57 0.00 0.00 175.55 173.48 3kni n ARG 13 N 4.33 2.69 -4.58 -0.62 0.63 -1.26 -3.28 116.66 114.57 3kni n ARG 13 Ca -0.21 0.98 -0.27 0.00 -0.92 0.00 0.00 57.85 57.43 3kni n ARG 13 Cb 0.51 -2.88 -0.11 0.00 0.45 0.00 0.00 32.46 30.43 3kni n ARG 13 CO 0.00 0.00 0.00 0.14 -2.51 0.00 0.00 177.63 175.26 3kni s VAL 14 N 3.17 2.11 0.29 5.15 -7.23 -0.49 -4.99 120.40 118.41 3kni s VAL 14 Ca 0.85 -2.11 -0.19 0.00 -1.81 0.00 0.00 61.98 58.71 3kni s VAL 14 Cb -0.51 -2.81 0.02 0.00 0.56 0.00 0.00 36.38 33.65 3kni s VAL 14 CO 0.40 -0.11 0.71 -1.61 -0.31 0.00 0.00 175.10 174.19 3kni s GLU 15 N -3.66 1.85 0.00 4.82 2.02 -1.26 -4.25 118.70 118.22 3kni s GLU 15 Ca 0.34 -1.08 0.00 0.00 0.02 0.00 0.00 54.97 54.24 3kni s GLU 15 Cb 0.06 0.60 0.00 0.00 0.10 0.00 0.00 34.13 34.89 3kni s GLU 15 CO 0.17 -0.84 0.00 -2.30 0.02 0.00 0.00 175.26 172.31 3kni n PRO 16 N -0.47 0.00 -3.62 0.39 -0.02 -1.26 -4.32 135.00 125.70 3kni n PRO 16 Ca -0.04 0.00 -0.09 0.00 -2.02 0.00 0.00 63.50 61.35 3kni n PRO 16 Cb 0.59 0.00 -0.06 0.00 -0.02 0.00 0.00 33.50 34.01 3kni n PRO 16 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 3kni s GLY 17 N -0.04 -0.14 0.00 -1.23 0.00 -1.22 -3.59 107.32 101.09 3kni s GLY 17 Ca 0.00 2.55 0.00 0.00 0.00 0.00 0.00 44.72 47.27 3kni s GLY 17 CO 0.00 1.59 0.00 1.47 0.00 0.00 0.00 173.10 176.16 3kni n LEU 18 N 1.70 0.00 -0.62 0.66 -0.00 -1.26 -4.85 117.00 112.63 3kni n LEU 18 Ca -0.11 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.90 3kni n LEU 18 Cb 0.57 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.99 3kni n LEU 18 CO 0.06 0.00 0.00 1.17 -0.00 0.00 0.00 177.39 178.62 3kni n LYS 19 N 0.00 0.00 -1.46 1.47 3.00 -1.26 -4.71 118.16 115.19 3kni n LYS 19 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.31 3kni n LYS 19 Cb 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 35.03 34.72 3kni n LYS 19 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 3kni n LEU 20 N -1.19 0.00 -4.88 3.14 4.32 -1.26 -4.67 117.00 112.46 3kni n LEU 20 Ca 0.00 0.00 -0.30 0.00 -0.02 0.00 0.00 56.01 55.69 3kni n LEU 20 Cb 0.00 0.00 0.02 0.00 -1.62 0.00 0.00 43.42 41.82 3kni n LEU 20 CO 0.00 -0.20 0.70 -0.13 -1.22 0.00 0.00 177.39 176.54 3kni s ARG 21 N -1.74 3.30 -0.01 3.23 3.00 -1.26 -3.09 118.95 122.37 3kni s ARG 21 Ca 0.00 0.57 0.22 0.00 0.00 0.00 0.00 55.73 56.51 3kni s ARG 21 Cb 0.00 -2.09 0.36 0.00 0.00 0.00 0.00 34.95 33.22 3kni s ARG 21 CO 0.00 -0.72 1.14 1.33 0.00 0.00 0.00 175.30 177.06 3kni n VAL 22 N -2.80 0.05 -0.55 3.52 0.24 -0.94 -4.91 118.33 112.94 3kni n VAL 22 Ca 0.06 -0.91 0.00 0.00 -2.04 0.00 0.00 64.34 61.45 3kni n VAL 22 Cb 0.55 0.93 0.00 0.00 -1.47 0.00 0.00 33.84 33.85 3kni n VAL 22 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 3kni n GLU 23 N 0.36 -1.56 -1.65 7.34 -0.58 -1.26 -4.55 120.64 118.73 3kni n GLU 23 Ca 0.00 1.15 -0.60 0.00 -0.42 0.00 0.00 57.16 57.29 3kni n GLU 23 Cb 1.06 -1.29 -0.08 0.00 -0.57 0.00 0.00 31.44 30.56 3kni n GLU 23 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 3kni n LYS 24 N -0.74 0.69 0.00 3.49 4.76 -1.23 -4.52 118.16 120.62 3kni n LYS 24 Ca 0.00 0.25 0.00 0.00 -2.87 0.00 0.00 58.31 55.69 3kni n LYS 24 Cb 0.00 -1.90 0.00 0.00 -1.84 0.00 0.00 35.03 31.29 3kni n LYS 24 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 3kni n LEU 25 N 5.59 0.00 -2.91 -0.35 4.77 -1.26 -5.03 117.00 117.82 3kni n LEU 25 Ca 0.32 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 56.17 3kni n LEU 25 Cb 0.06 0.00 0.02 0.00 -2.33 0.00 0.00 43.42 41.17 3kni n LEU 25 CO 0.84 0.00 -0.05 -0.67 -1.33 0.00 0.00 177.39 176.18 3kni n ASP 26 N 0.00 0.40 -4.24 -1.43 2.03 -1.26 -5.07 116.55 106.98 3kni n ASP 26 Ca 0.00 -2.94 -0.33 0.00 0.52 0.00 0.00 54.79 52.04 3kni n ASP 26 Cb 0.00 -0.13 -0.16 0.00 -0.72 0.00 0.00 41.12 40.12 3kni n ASP 26 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3kni s ALA 27 N -2.09 2.42 1.04 -1.67 0.00 -1.26 -5.11 121.76 115.09 3kni s ALA 27 Ca 0.32 -1.06 -0.18 0.00 0.00 0.00 0.00 51.96 51.03 3kni s ALA 27 Cb 0.38 -1.16 0.01 0.00 0.00 0.00 0.00 23.12 22.35 3kni s ALA 27 CO -0.04 -0.04 -0.19 0.39 0.00 0.00 0.00 175.76 175.88 3kni n GLU 28 N 4.08 -0.77 0.00 0.00 1.02 -1.26 -4.88 120.64 118.83 3kni n GLU 28 Ca -0.19 -0.20 0.00 0.00 -0.02 0.00 0.00 57.16 56.74 3kni n GLU 28 Cb 0.52 -1.56 0.00 0.00 -0.02 0.00 0.00 31.44 30.37 3kni n GLU 28 CO 0.00 0.00 0.00 -2.30 1.18 0.00 0.00 177.13 176.01 3kni n PRO 29 N -0.74 0.00 -0.29 3.49 -0.02 -1.26 -3.01 135.00 133.16 3kni n PRO 29 Ca 0.02 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.50 3kni n PRO 29 Cb 0.61 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.09 3kni n PRO 29 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kni n GLY 30 N 0.00 1.80 3.96 -1.23 0.00 -1.26 -4.36 105.19 104.09 3kni n GLY 30 Ca 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.79 3kni n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kni s ALA 31 N 0.58 3.72 -0.26 4.61 0.00 -1.16 -4.92 121.76 124.33 3kni s ALA 31 Ca 0.00 -1.14 0.01 0.00 0.00 0.00 0.00 51.96 50.82 3kni s ALA 31 Cb 0.00 -2.20 0.07 0.00 0.00 0.00 0.00 23.12 20.99 3kni s ALA 31 CO 0.00 -0.71 -0.00 0.99 0.00 0.00 0.00 175.76 176.04 3kni s THR 32 N -2.78 1.45 0.34 0.00 2.01 -1.26 -1.40 115.64 114.00 3kni s THR 32 Ca 0.55 -1.37 0.01 0.00 0.31 0.00 0.00 61.69 61.19 3kni s THR 32 Cb -0.10 -1.85 -0.03 0.00 0.01 0.00 0.00 72.50 70.53 3kni s THR 32 CO 0.40 -0.29 0.53 0.68 -0.69 0.00 0.00 174.62 175.25 3kni s VAL 33 N 1.40 5.01 -0.05 3.82 -7.23 -0.64 -4.93 120.40 117.78 3kni s VAL 33 Ca -0.00 -0.57 0.05 0.00 -1.81 0.00 0.00 61.98 59.66 3kni s VAL 33 Cb -0.18 -3.82 -0.02 0.00 0.56 0.00 0.00 36.38 32.92 3kni s VAL 33 CO -0.10 -0.49 -0.21 -0.70 -0.31 0.00 0.00 175.10 173.28 3kni s GLU 34 N -4.28 2.50 -0.91 4.82 2.12 -1.26 -1.60 118.70 120.09 3kni s GLU 34 Ca 0.40 -0.84 0.00 0.00 0.36 0.00 0.00 54.97 54.89 3kni s GLU 34 Cb -0.10 -2.23 0.31 0.00 0.26 0.00 0.00 34.13 32.38 3kni s GLU 34 CO 0.35 0.48 1.43 1.28 -0.54 0.00 0.00 175.26 178.26 3kni n LEU 35 N 2.69 6.12 0.11 2.70 4.77 -0.44 -4.74 117.00 128.21 3kni n LEU 35 Ca -0.17 -5.40 0.06 0.00 -0.03 0.00 0.00 56.01 50.47 3kni n LEU 35 Cb 0.52 -1.03 0.32 0.00 -2.33 0.00 0.00 43.42 40.91 3kni n LEU 35 CO 0.25 2.01 0.72 -0.81 -1.33 0.00 0.00 177.39 178.22 3kni n PRO 36 N 0.42 0.08 -1.52 3.23 -0.04 -1.26 -3.28 135.00 132.62 3kni n PRO 36 Ca 0.36 0.54 -0.49 0.00 -0.04 0.00 0.00 63.50 63.86 3kni n PRO 36 Cb 0.32 -1.90 -0.06 0.00 -0.04 0.00 0.00 33.50 31.83 3kni n PRO 36 CO 0.00 0.00 0.00 1.33 -0.04 0.00 0.00 175.50 176.79 3kni n VAL 37 N -1.92 0.28 -3.44 0.52 0.24 -1.26 -4.64 118.33 108.10 3kni n VAL 37 Ca -0.01 -0.26 0.02 0.00 -2.04 0.00 0.00 64.34 62.04 3kni n VAL 37 Cb 0.16 -1.83 -0.05 0.00 -1.47 0.00 0.00 33.84 30.65 3kni n VAL 37 CO 0.00 0.00 0.00 -0.22 -2.14 0.00 0.00 176.83 174.47 3kni s LEU 38 N 6.85 -0.29 -0.03 1.34 0.20 -1.26 -3.36 118.68 122.12 3kni s LEU 38 Ca 1.05 0.43 0.06 0.00 0.69 0.00 0.00 54.13 56.36 3kni s LEU 38 Cb -0.75 1.37 -0.01 0.00 -0.43 0.00 0.00 46.19 46.37 3kni s LEU 38 CO 0.48 -0.06 -0.21 -0.76 -0.29 0.00 0.00 176.35 175.50 3kni s LEU 39 N 1.78 2.01 0.00 -0.68 2.01 0.11 -2.23 118.68 121.68 3kni s LEU 39 Ca -0.04 -0.40 0.00 0.00 0.01 0.00 0.00 54.13 53.70 3kni s LEU 39 Cb -0.03 -1.12 0.00 0.00 0.01 0.00 0.00 46.19 45.05 3kni s LEU 39 CO -0.15 0.23 0.00 0.18 1.01 0.00 0.00 176.35 177.62 3kni n LEU 40 N 2.78 0.00 -3.73 1.79 7.99 -1.23 -2.78 117.00 121.83 3kni n LEU 40 Ca -0.16 0.00 -0.13 0.00 -0.01 0.00 0.00 56.01 55.71 3kni n LEU 40 Cb 0.53 0.16 -0.10 0.00 -0.11 0.00 0.00 43.42 43.90 3kni n LEU 40 CO 0.24 0.00 0.09 -0.83 -1.51 0.00 0.00 177.39 175.39 3kni s GLY 41 N -3.22 -0.32 0.28 -0.72 0.00 -1.26 -3.98 107.32 98.10 3kni s GLY 41 Ca 0.00 1.23 0.08 0.00 0.00 0.00 0.00 44.72 46.03 3kni s GLY 41 CO 0.00 1.09 1.09 0.61 0.00 0.00 0.00 173.10 175.89 3kni n GLY 42 N 2.99 -0.47 2.77 0.20 0.00 -1.26 -0.79 105.19 108.63 3kni n GLY 42 Ca -0.14 0.08 -0.28 0.00 0.00 0.00 0.00 46.02 45.67 3kni n GLY 42 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3kni n GLU 43 N -1.86 3.41 -4.05 1.61 -0.58 -1.26 -4.65 120.64 113.27 3kni n GLU 43 Ca -0.01 -4.70 -0.45 0.00 -0.42 0.00 0.00 57.16 51.58 3kni n GLU 43 Cb 0.41 -2.26 0.02 0.00 -0.57 0.00 0.00 31.44 29.05 3kni n GLU 43 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 3kni n LYS 44 N -0.32 -0.36 0.13 3.49 5.02 0.03 -4.80 118.16 121.34 3kni n LYS 44 Ca 0.35 0.14 0.00 0.00 -2.02 0.00 0.00 58.31 56.78 3kni n LYS 44 Cb 0.47 -2.52 0.05 0.00 -0.02 0.00 0.00 35.03 33.00 3kni n LYS 44 CO 0.00 0.00 0.00 1.15 -0.52 0.00 0.00 177.40 178.03 3kni h THR 45 N -2.44 1.14 -0.44 -0.18 2.02 -1.61 -3.46 112.91 107.93 3kni h THR 45 Ca -0.71 -2.42 0.00 0.00 0.77 0.00 0.00 66.41 64.05 3kni h THR 45 Cb 1.41 2.43 0.00 0.00 -1.74 0.00 0.00 68.15 70.25 3kni h THR 45 CO 0.50 0.61 0.00 0.55 0.37 0.00 0.00 175.52 177.55 3kni n VAL 46 N -3.35 0.00 -3.36 3.16 3.14 -1.26 -4.74 118.33 111.92 3kni n VAL 46 Ca 0.01 0.00 -0.15 0.00 -2.96 0.00 0.00 64.34 61.24 3kni n VAL 46 Cb 0.74 0.00 -0.08 0.00 -1.06 0.00 0.00 33.84 33.44 3kni n VAL 46 CO 0.00 0.00 0.00 0.68 -6.46 0.00 0.00 176.83 171.05 3kni s VAL 47 N 0.00 -0.45 0.27 1.55 -7.23 -1.26 -3.55 120.40 109.73 3kni s VAL 47 Ca 0.00 -0.60 0.17 0.00 -1.81 0.00 0.00 61.98 59.74 3kni s VAL 47 Cb 0.00 -0.86 0.28 0.00 0.56 0.00 0.00 36.38 36.36 3kni s VAL 47 CO 0.00 -0.45 1.06 0.61 -0.31 0.00 0.00 175.10 176.01 3kni n GLY 48 N 4.95 -0.53 0.00 2.32 0.00 -1.26 -4.32 105.19 106.34 3kni n GLY 48 Ca 0.03 0.53 0.00 0.00 0.00 0.00 0.00 46.02 46.59 3kni n GLY 48 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 3kni n THR 49 N -4.33 0.00 0.00 2.61 -1.04 -1.26 -5.13 114.28 105.13 3kni n THR 49 Ca 0.26 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.27 3kni n THR 49 Cb 0.95 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.46 3kni n THR 49 CO 0.00 0.00 0.00 -2.65 -0.64 0.00 0.00 175.07 171.78 3kni n PRO 50 N 0.00 0.00 -1.34 -2.82 -0.02 -1.26 -4.73 135.00 124.83 3kni n PRO 50 Ca 0.00 0.00 -0.38 0.00 -2.02 0.00 0.00 63.50 61.10 3kni n PRO 50 Cb 0.00 0.00 -0.13 0.00 -0.02 0.00 0.00 33.50 33.35 3kni n PRO 50 CO 0.00 0.00 0.00 0.28 1.98 0.00 0.00 175.50 177.76 3kni n VAL 51 N 0.00 0.00 -1.66 -1.45 0.31 -1.26 -4.64 118.33 109.64 3kni n VAL 51 Ca 0.00 0.00 -0.50 0.00 -0.01 0.00 0.00 64.34 63.83 3kni n VAL 51 Cb 0.00 -0.45 -0.05 0.00 -0.91 0.00 0.00 33.84 32.42 3kni n VAL 51 CO 0.00 0.00 0.00 0.55 -1.32 0.00 0.00 176.83 176.06 3kni n VAL 52 N 6.74 0.48 0.00 2.52 3.14 -0.95 -4.82 118.33 125.44 3kni n VAL 52 Ca 0.59 -0.13 0.00 0.00 -2.96 0.00 0.00 64.34 61.84 3kni n VAL 52 Cb 0.02 -1.77 0.00 0.00 -1.06 0.00 0.00 33.84 31.04 3kni n VAL 52 CO 0.00 0.00 0.00 -0.62 -6.46 0.00 0.00 176.83 169.75 3kni n GLU 53 N 6.72 0.00 -0.03 1.45 1.02 -1.26 -2.85 120.64 125.69 3kni n GLU 53 Ca 0.26 0.47 -0.12 0.00 -0.02 0.00 0.00 57.16 57.75 3kni n GLU 53 Cb 0.26 -0.73 -0.07 0.00 -0.02 0.00 0.00 31.44 30.89 3kni n GLU 53 CO 0.00 0.00 0.00 0.78 1.18 0.00 0.00 177.13 179.09 3kni h GLY 54 N 0.00 0.20 -1.35 0.62 0.00 -1.96 -3.47 103.07 97.11 3kni h GLY 54 Ca 0.00 -0.14 -0.18 0.00 0.00 0.00 0.00 47.33 47.01 3kni h GLY 54 CO 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 176.54 176.52 3kni n ALA 55 N -2.27 -1.52 -3.60 3.60 0.00 -1.13 -4.79 120.51 110.79 3kni n ALA 55 Ca -0.06 0.12 -0.11 0.00 0.00 0.00 0.00 53.44 53.39 3kni n ALA 55 Cb 0.18 -0.44 -0.10 0.00 0.00 0.00 0.00 19.45 19.10 3kni n ALA 55 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 3kni s SER 56 N -0.27 -0.58 -0.29 0.00 1.04 0.43 -4.54 113.70 109.49 3kni s SER 56 Ca 0.17 1.01 -0.04 0.00 0.48 0.00 0.00 55.95 57.58 3kni s SER 56 Cb -0.25 0.93 0.03 0.00 0.10 0.00 0.00 66.02 66.83 3kni s SER 56 CO 0.15 -0.19 0.01 0.54 0.98 0.00 0.00 173.24 174.73 3kni s VAL 57 N 1.11 3.31 -0.01 5.02 0.11 -1.21 -2.25 120.40 126.49 3kni s VAL 57 Ca -0.07 -1.04 -0.30 0.00 -2.93 0.00 0.00 61.98 57.64 3kni s VAL 57 Cb -0.06 -2.77 -0.03 0.00 -1.53 0.00 0.00 36.38 31.98 3kni s VAL 57 CO -0.10 0.04 1.06 -0.69 -3.33 0.00 0.00 175.10 172.08 3kni s VAL 58 N 1.36 4.60 -0.04 2.04 1.01 -0.73 -1.33 120.40 127.31 3kni s VAL 58 Ca -0.01 1.87 0.03 0.00 0.00 0.00 0.00 61.98 63.87 3kni s VAL 58 Cb -0.18 -4.20 0.00 0.00 0.00 0.00 0.00 36.38 32.01 3kni s VAL 58 CO -0.01 0.11 -0.13 0.00 0.00 0.00 0.00 175.10 175.07 3kni s ALA 59 N 1.28 1.21 -0.47 5.51 0.00 -0.63 -0.34 121.76 128.33 3kni s ALA 59 Ca 0.53 -0.49 -0.12 0.00 0.00 0.00 0.00 51.96 51.88 3kni s ALA 59 Cb -0.23 -0.44 0.09 0.00 0.00 0.00 0.00 23.12 22.54 3kni s ALA 59 CO 0.26 0.19 0.36 -2.00 0.00 0.00 0.00 175.76 174.57 3kni s GLU 60 N 0.23 2.75 0.06 0.00 2.56 0.52 -1.62 118.70 123.20 3kni s GLU 60 Ca -0.06 -1.54 -0.31 0.00 0.00 0.00 0.00 54.97 53.07 3kni s GLU 60 Cb -0.11 -4.00 -0.07 0.00 2.00 0.00 0.00 34.13 31.95 3kni s GLU 60 CO 0.02 -1.09 1.41 0.54 -0.56 0.00 0.00 175.26 175.58 3kni s VAL 61 N 1.50 3.48 -0.08 3.70 0.11 -0.49 -1.05 120.40 127.57 3kni s VAL 61 Ca 0.04 0.98 -0.00 0.00 -2.93 0.00 0.00 61.98 60.07 3kni s VAL 61 Cb -0.25 -3.63 -0.00 0.00 -1.53 0.00 0.00 36.38 30.97 3kni s VAL 61 CO 0.03 0.04 -0.00 -0.07 -3.33 0.00 0.00 175.10 171.76 3kni h LEU 62 N 7.61 0.00 -7.33 2.54 -0.00 -1.72 -3.34 115.31 113.06 3kni h LEU 62 Ca -0.40 0.00 0.30 0.00 -0.00 0.00 0.00 57.88 57.78 3kni h LEU 62 Cb 1.20 0.00 -0.11 0.00 -0.00 0.00 0.00 40.66 41.75 3kni h LEU 62 CO 0.88 0.39 0.78 -0.83 -0.00 0.00 0.00 178.44 179.66 3kni s GLY 63 N -3.21 -0.37 -0.01 0.83 0.00 -1.26 -4.28 107.32 99.03 3kni s GLY 63 Ca -0.00 0.56 0.07 0.00 0.00 0.00 0.00 44.72 45.35 3kni s GLY 63 CO 0.00 0.38 -0.22 0.30 0.00 0.00 0.00 173.10 173.56 3kni s HIS 64 N -2.53 2.46 0.00 1.90 0.09 -1.26 -1.55 115.29 114.40 3kni s HIS 64 Ca 0.15 -0.33 0.00 0.00 -0.00 0.00 0.00 55.06 54.87 3kni s HIS 64 Cb 0.04 -1.51 0.00 0.00 -0.00 0.00 0.00 32.58 31.10 3kni s HIS 64 CO -0.03 0.09 0.00 0.41 -0.00 0.00 0.00 174.74 175.21 3kni n GLY 65 N 2.17 5.50 3.17 -2.22 0.00 -1.20 -4.94 105.19 107.66 3kni n GLY 65 Ca -0.16 -1.71 -0.34 0.00 0.00 0.00 0.00 46.02 43.81 3kni n GLY 65 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kni s ARG 66 N 0.04 2.98 0.97 1.61 0.52 -1.26 -1.28 118.95 122.53 3kni s ARG 66 Ca 0.00 -0.85 -0.13 0.00 -0.52 0.00 0.00 55.73 54.23 3kni s ARG 66 Cb 0.00 -2.74 0.08 0.00 0.52 0.00 0.00 34.95 32.80 3kni s ARG 66 CO 0.00 -0.26 0.55 0.41 0.02 0.00 0.00 175.30 176.02 3kni n GLY 67 N 4.65 -1.71 3.54 -3.53 0.00 0.91 -4.89 105.19 104.17 3kni n GLY 67 Ca -0.19 -0.76 -0.32 0.00 0.00 0.00 0.00 46.02 44.74 3kni n GLY 67 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3kni n LYS 68 N -2.42 -0.38 -2.58 1.61 3.00 -1.26 -4.45 118.16 111.68 3kni n LYS 68 Ca 0.07 -0.06 -0.42 0.00 -0.00 0.00 0.00 58.31 57.90 3kni n LYS 68 Cb 0.54 -2.11 -0.03 0.00 0.00 0.00 0.00 35.03 33.43 3kni n LYS 68 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.40 177.61 3kni s LYS 69 N -4.13 4.44 0.12 1.64 2.47 -1.26 -4.57 119.74 118.45 3kni s LYS 69 Ca 0.62 1.55 0.03 0.00 -1.56 0.00 0.00 55.97 56.61 3kni s LYS 69 Cb -0.22 -3.49 -0.04 0.00 -1.46 0.00 0.00 37.83 32.62 3kni s LYS 69 CO 0.63 -0.28 0.15 0.42 0.16 0.00 0.00 175.35 176.43 3kni s ILE 70 N 1.65 4.73 -0.30 5.43 1.01 0.20 -4.97 121.20 128.95 3kni s ILE 70 Ca 0.53 -0.85 0.02 0.00 0.00 0.00 0.00 60.65 60.35 3kni s ILE 70 Cb -0.23 -3.36 0.07 0.00 0.01 0.00 0.00 42.46 38.95 3kni s ILE 70 CO 0.24 -0.01 -0.02 -0.76 0.00 0.00 0.00 174.94 174.39 3kni s LEU 71 N -2.84 4.04 -0.12 2.97 1.43 -1.26 -1.30 118.68 121.60 3kni s LEU 71 Ca 0.31 -1.63 -0.17 0.00 -1.03 0.00 0.00 54.13 51.61 3kni s LEU 71 Cb -0.11 -1.62 -0.04 0.00 0.03 0.00 0.00 46.19 44.44 3kni s LEU 71 CO 0.24 -0.28 0.42 0.68 0.23 0.00 0.00 176.35 177.64 3kni s VAL 72 N 1.08 5.20 0.05 -1.59 -7.23 -0.44 -4.97 120.40 112.50 3kni s VAL 72 Ca -0.01 0.83 0.04 0.00 -1.81 0.00 0.00 61.98 61.03 3kni s VAL 72 Cb -0.20 -3.76 -0.02 0.00 0.56 0.00 0.00 36.38 32.96 3kni s VAL 72 CO -0.05 0.37 -0.12 -0.94 -0.31 0.00 0.00 175.10 174.05 3kni s SER 73 N 0.41 1.45 -0.02 4.85 1.04 -1.26 -1.58 113.70 118.58 3kni s SER 73 Ca 0.23 -0.51 0.02 0.00 0.48 0.00 0.00 55.95 56.17 3kni s SER 73 Cb -0.15 -0.05 0.00 0.00 0.10 0.00 0.00 66.02 65.92 3kni s SER 73 CO 0.09 -0.05 -0.08 -0.54 0.98 0.00 0.00 173.24 173.64 3kni s LYS 74 N -1.39 0.86 -0.07 4.02 1.02 -0.43 -5.01 119.74 118.74 3kni s LYS 74 Ca -0.02 -0.26 -0.03 0.00 0.02 0.00 0.00 55.97 55.68 3kni s LYS 74 Cb -0.09 -0.81 0.04 0.00 -0.52 0.00 0.00 37.83 36.45 3kni s LYS 74 CO 0.01 0.09 0.15 0.12 -0.92 0.00 0.00 175.35 174.80 3kni s PHE 75 N 0.23 -0.16 -0.11 3.18 2.19 -1.26 -1.99 117.98 120.05 3kni s PHE 75 Ca -0.03 0.49 0.03 0.00 0.33 0.00 0.00 56.93 57.76 3kni s PHE 75 Cb -0.08 -0.11 0.00 0.00 -1.31 0.00 0.00 43.02 41.52 3kni s PHE 75 CO 0.00 -0.18 -0.23 0.15 1.83 0.00 0.00 175.22 176.79 3kni s LYS 76 N 1.33 3.05 0.77 10.12 1.02 -0.92 -5.06 119.74 130.06 3kni s LYS 76 Ca -0.08 -0.87 -0.12 0.00 0.02 0.00 0.00 55.97 54.93 3kni s LYS 76 Cb -0.12 -2.34 0.06 0.00 -0.52 0.00 0.00 37.83 34.91 3kni s LYS 76 CO -0.06 0.13 1.11 0.00 -0.92 0.00 0.00 175.35 175.61 3kni s ALA 77 N 0.46 2.17 -1.41 5.17 0.00 -1.26 -3.80 121.76 123.09 3kni s ALA 77 Ca -0.16 0.41 -0.01 0.00 0.00 0.00 0.00 51.96 52.20 3kni s ALA 77 Cb -0.17 -3.32 0.00 0.00 0.00 0.00 0.00 23.12 19.63 3kni s ALA 77 CO 0.06 -1.83 0.02 1.63 0.00 0.00 0.00 175.76 175.65 3kni n LYS 78 N -3.36 -0.92 0.00 0.00 5.02 -1.26 -4.66 118.16 112.98 3kni n LYS 78 Ca 0.10 0.08 0.00 0.00 -2.02 0.00 0.00 58.31 56.47 3kni n LYS 78 Cb 0.52 -3.24 0.00 0.00 -0.02 0.00 0.00 35.03 32.30 3kni n LYS 78 CO 0.00 0.00 0.00 1.55 -0.52 0.00 0.00 177.40 178.43 3kni n VAL 79 N -4.31 0.00 -3.59 -0.18 3.14 -1.26 -5.05 118.33 107.09 3kni n VAL 79 Ca -0.29 0.00 -0.20 0.00 -2.96 0.00 0.00 64.34 60.89 3kni n VAL 79 Cb 0.64 0.00 0.06 0.00 -1.06 0.00 0.00 33.84 33.48 3kni n VAL 79 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3kni n GLN 80 N 0.00 -5.80 -3.79 1.45 1.13 -1.26 -4.98 117.38 104.13 3kni n GLN 80 Ca 0.00 0.73 -0.36 0.00 -1.94 0.00 0.00 57.00 55.43 3kni n GLN 80 Cb 0.13 -5.52 -0.12 0.00 0.11 0.00 0.00 30.24 24.84 3kni n GLN 80 CO 0.00 0.00 0.00 -0.47 -1.44 0.00 0.00 177.06 175.15 3kni s TYR 81 N -3.51 3.52 -0.04 1.08 6.14 -1.25 -5.05 117.35 118.24 3kni s TYR 81 Ca 0.05 -2.27 0.03 0.00 0.64 0.00 0.00 57.07 55.52 3kni s TYR 81 Cb -0.03 -2.99 0.01 0.00 0.42 0.00 0.00 41.96 39.37 3kni s TYR 81 CO 0.77 -0.93 -0.11 1.03 0.64 0.00 0.00 175.55 176.95 3kni s ARG 82 N 1.18 1.33 -0.09 4.97 3.00 -1.26 -2.16 118.95 125.91 3kni s ARG 82 Ca 0.06 -0.37 -0.04 0.00 0.00 0.00 0.00 55.73 55.38 3kni s ARG 82 Cb -0.22 -1.17 0.05 0.00 0.00 0.00 0.00 34.95 33.61 3kni s ARG 82 CO -0.03 0.09 0.18 1.03 0.00 0.00 0.00 175.30 176.57 3kni s ARG 83 N 0.38 0.07 -0.11 3.54 0.52 -0.84 -5.01 118.95 117.50 3kni s ARG 83 Ca -0.08 0.56 -0.02 0.00 -0.52 0.00 0.00 55.73 55.67 3kni s ARG 83 Cb -0.12 -0.21 -0.03 0.00 0.52 0.00 0.00 34.95 35.11 3kni s ARG 83 CO 0.02 -0.27 -0.02 0.21 0.02 0.00 0.00 175.30 175.26 3kni s LYS 84 N 2.07 3.25 -0.11 3.54 2.20 -1.26 -1.31 119.74 128.11 3kni s LYS 84 Ca 0.00 -0.46 -0.04 0.00 -0.36 0.00 0.00 55.97 55.11 3kni s LYS 84 Cb -0.12 -2.84 0.05 0.00 -1.51 0.00 0.00 37.83 33.42 3kni s LYS 84 CO -0.06 0.52 0.23 0.21 -0.36 0.00 0.00 175.35 175.89 3kni s LYS 85 N -0.38 0.14 0.30 4.03 2.20 -0.61 -5.04 119.74 120.37 3kni s LYS 85 Ca 0.07 0.62 -0.20 0.00 -0.36 0.00 0.00 55.97 56.10 3kni s LYS 85 Cb -0.12 -0.11 -0.09 0.00 -1.51 0.00 0.00 37.83 35.99 3kni s LYS 85 CO 0.02 -0.24 0.81 0.20 -0.36 0.00 0.00 175.35 175.78 3kni s GLY 86 N 1.96 2.55 -0.13 5.54 0.00 -1.26 -1.33 107.32 114.66 3kni s GLY 86 Ca -0.02 0.25 -0.07 0.00 0.00 0.00 0.00 44.72 44.87 3kni s GLY 86 CO -0.08 0.57 0.31 -1.58 0.00 0.00 0.00 173.10 172.32 3kni s HIS 87 N -1.75 -0.42 -0.24 1.90 5.04 -0.42 -4.91 115.29 114.48 3kni s HIS 87 Ca 0.50 0.96 -0.04 0.00 -1.54 0.00 0.00 55.06 54.94 3kni s HIS 87 Cb -0.14 0.13 0.10 0.00 0.04 0.00 0.00 32.58 32.70 3kni s HIS 87 CO 0.19 -0.27 0.17 -0.98 -2.34 0.00 0.00 174.74 171.52 3kni s ARG 88 N 1.24 0.18 0.10 2.88 1.70 -1.26 0.62 118.95 124.41 3kni s ARG 88 Ca -0.09 -0.21 -0.31 0.00 -0.47 0.00 0.00 55.73 54.66 3kni s ARG 88 Cb -0.09 -1.23 -0.08 0.00 -0.57 0.00 0.00 34.95 32.97 3kni s ARG 88 CO -0.09 -0.87 1.52 -0.65 -1.08 0.00 0.00 175.30 174.13 3kni s GLN 89 N 2.20 4.25 0.45 3.89 -1.52 -1.26 -4.50 119.66 123.17 3kni s GLN 89 Ca 0.07 2.22 -0.22 0.00 -1.95 0.00 0.00 55.36 55.48 3kni s GLN 89 Cb -0.16 -3.37 -0.09 0.00 -0.22 0.00 0.00 33.01 29.18 3kni s GLN 89 CO -0.25 -0.59 1.05 -1.25 -0.25 0.00 0.00 175.29 174.00 3kni s PRO 90 N 1.75 3.95 0.00 2.91 0.04 -1.26 -0.06 135.00 142.33 3kni s PRO 90 Ca 0.69 1.44 0.00 0.00 0.04 0.00 0.00 61.00 63.17 3kni s PRO 90 Cb -0.39 -2.29 0.00 0.00 0.04 0.00 0.00 34.50 31.86 3kni s PRO 90 CO 0.31 -0.32 0.00 2.48 0.04 0.00 0.00 177.00 179.51 3kni n TYR 91 N -0.57 0.00 -3.26 0.56 0.18 -0.40 -3.50 117.16 110.17 3kni n TYR 91 Ca 0.07 0.00 0.03 0.00 1.88 0.00 0.00 57.90 59.89 3kni n TYR 91 Cb 0.51 0.00 -0.03 0.00 -0.38 0.00 0.00 39.34 39.44 3kni n TYR 91 CO 0.00 0.00 0.00 0.95 -2.08 0.00 0.00 176.86 175.73 3kni s THR 92 N -0.17 -0.36 0.63 -3.48 -4.23 -1.26 -3.27 115.64 103.50 3kni s THR 92 Ca 0.00 0.00 -0.14 0.00 -1.18 0.00 0.00 61.69 60.37 3kni s THR 92 Cb 0.00 -1.00 -0.02 0.00 1.34 0.00 0.00 72.50 72.82 3kni s THR 92 CO 0.00 0.00 1.07 -1.61 -0.54 0.00 0.00 174.62 173.54 3kni s GLU 93 N 2.58 3.12 0.30 3.99 2.02 -0.60 -2.21 118.70 127.91 3kni s GLU 93 Ca -0.01 1.17 0.04 0.00 0.02 0.00 0.00 54.97 56.19 3kni s GLU 93 Cb -0.07 -2.01 -0.06 0.00 0.10 0.00 0.00 34.13 32.09 3kni s GLU 93 CO -0.15 -0.96 0.04 -0.51 0.02 0.00 0.00 175.26 173.70 3kni s LEU 94 N -4.84 2.15 -0.17 1.80 1.43 -1.18 -2.88 118.68 114.99 3kni s LEU 94 Ca 0.63 -1.34 -0.02 0.00 -1.03 0.00 0.00 54.13 52.37 3kni s LEU 94 Cb -0.16 -0.34 0.05 0.00 0.03 0.00 0.00 46.19 45.77 3kni s LEU 94 CO 0.42 -0.59 -0.01 -0.22 0.23 0.00 0.00 176.35 176.19 3kni s LEU 95 N -3.44 1.39 0.07 1.79 0.20 -0.21 -4.27 118.68 114.22 3kni s LEU 95 Ca 0.35 -0.72 -0.31 0.00 0.69 0.00 0.00 54.13 54.14 3kni s LEU 95 Cb 0.08 -0.74 -0.08 0.00 -0.43 0.00 0.00 46.19 45.03 3kni s LEU 95 CO 0.14 -0.25 1.49 -0.63 -0.29 0.00 0.00 176.35 176.81 3kni s ILE 96 N 1.75 3.26 0.00 6.68 -1.09 -1.26 -0.36 121.20 130.19 3kni s ILE 96 Ca -0.00 0.80 0.00 0.00 -2.23 0.00 0.00 60.65 59.21 3kni s ILE 96 Cb -0.16 -3.51 0.00 0.00 -1.58 0.00 0.00 42.46 37.21 3kni s ILE 96 CO -0.07 0.03 0.00 0.29 -1.23 0.00 0.00 174.94 173.95 3kni n LYS 97 N 4.82 0.00 -1.33 2.79 4.76 0.53 -3.42 118.16 126.32 3kni n LYS 97 Ca 0.13 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.57 3kni n LYS 97 Cb 0.42 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.61 3kni n LYS 97 CO 0.00 0.00 0.00 -0.85 -1.37 0.00 0.00 177.40 175.18 3kni n GLU 98 N 0.00 1.73 -3.06 1.97 0.28 -1.25 -4.45 120.64 115.86 3kni n GLU 98 Ca 0.00 0.00 -0.15 0.00 -0.16 0.00 0.00 57.16 56.85 3kni n GLU 98 Cb 0.00 0.00 -0.04 0.00 1.43 0.00 0.00 31.44 32.83 3kni n GLU 98 CO 0.00 0.00 0.00 0.44 -0.16 0.00 0.00 177.13 177.41 3kni n ILE 99 N -0.44 -0.57 -2.48 3.84 -0.00 -1.26 -1.77 119.36 116.69 3kni n ILE 99 Ca 0.00 -2.29 -0.36 0.00 -0.00 0.00 0.00 62.75 60.10 3kni n ILE 99 Cb 0.00 -0.30 -0.03 0.00 -0.00 0.00 0.00 39.64 39.31 3kni n ILE 99 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.55 176.55 3kni s ARG 100 N 0.35 4.00 0.00 6.28 1.70 -0.95 -4.81 118.95 125.52 3kni s ARG 100 Ca 0.32 1.55 0.00 0.00 -0.47 0.00 0.00 55.73 57.13 3kni s ARG 100 Cb 0.05 -2.43 0.00 0.00 -0.57 0.00 0.00 34.95 32.00 3kni s ARG 100 CO -0.13 -0.29 0.00 0.41 -1.08 0.00 0.00 175.30 174.21