#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kiy n PHE 2 N 0.00 0.00 -1.54 2.03 7.35 -1.26 -4.43 117.46 119.61 3kiy n PHE 2 Ca 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 3kiy n PHE 2 Cb 0.00 0.00 0.00 0.00 0.35 0.00 0.00 39.48 39.83 3kiy n PHE 2 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 3kiy n ALA 3 N -2.27 -1.92 -3.35 3.13 0.00 -1.26 -3.87 120.51 110.97 3kiy n ALA 3 Ca 0.00 0.47 -0.25 0.00 0.00 0.00 0.00 53.44 53.66 3kiy n ALA 3 Cb 0.00 -1.44 -0.09 0.00 0.00 0.00 0.00 19.45 17.92 3kiy n ALA 3 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 3kiy s ILE 4 N -5.05 0.12 0.28 0.00 1.01 0.05 -3.15 121.20 114.46 3kiy s ILE 4 Ca 0.00 -2.17 -0.25 0.00 0.00 0.00 0.00 60.65 58.23 3kiy s ILE 4 Cb 0.00 -1.06 -0.09 0.00 0.01 0.00 0.00 42.46 41.32 3kiy s ILE 4 CO 0.00 -1.02 0.89 0.54 0.00 0.00 0.00 174.94 175.34 3kiy s VAL 5 N 0.46 4.28 -0.32 2.92 0.11 -0.95 -2.29 120.40 124.60 3kiy s VAL 5 Ca 0.28 1.73 -0.10 0.00 -2.93 0.00 0.00 61.98 60.96 3kiy s VAL 5 Cb -0.04 -4.02 -0.01 0.00 -1.53 0.00 0.00 36.38 30.78 3kiy s VAL 5 CO -0.13 0.22 0.17 -0.75 -3.33 0.00 0.00 175.10 171.28 3kiy s LYS 6 N -1.89 3.40 -0.14 1.54 2.20 -1.22 -1.57 119.74 122.05 3kiy s LYS 6 Ca 0.47 -0.68 -0.12 0.00 -0.36 0.00 0.00 55.97 55.27 3kiy s LYS 6 Cb -0.19 -3.62 0.04 0.00 -1.51 0.00 0.00 37.83 32.55 3kiy s LYS 6 CO 0.24 -0.41 0.37 -0.08 -0.36 0.00 0.00 175.35 175.11 3kiy s THR 7 N 1.64 -0.01 0.00 3.43 -1.32 0.16 -4.69 115.64 114.85 3kiy s THR 7 Ca 0.05 0.02 0.00 0.00 -1.21 0.00 0.00 61.69 60.55 3kiy s THR 7 Cb -0.17 -0.53 0.00 0.00 -1.51 0.00 0.00 72.50 70.29 3kiy s THR 7 CO 0.07 0.01 0.00 0.61 -2.21 0.00 0.00 174.62 173.10 3kiy n GLY 8 N 3.20 0.67 1.85 6.08 0.00 -1.26 -2.98 105.19 112.74 3kiy n GLY 8 Ca -0.16 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.86 3kiy n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kiy n GLY 9 N -2.65 0.47 3.33 -0.02 0.00 -1.26 -4.99 105.19 100.07 3kiy n GLY 9 Ca 0.00 -0.89 -0.13 0.00 0.00 0.00 0.00 46.02 45.00 3kiy n GLY 9 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kiy s LYS 10 N -3.09 0.95 0.28 1.61 1.02 -1.16 -5.18 119.74 114.16 3kiy s LYS 10 Ca 0.00 -0.38 0.08 0.00 0.02 0.00 0.00 55.97 55.69 3kiy s LYS 10 Cb 0.00 0.42 -0.04 0.00 -0.52 0.00 0.00 37.83 37.70 3kiy s LYS 10 CO 0.00 -0.33 0.15 -0.65 -0.92 0.00 0.00 175.35 173.60 3kiy s GLN 11 N -2.60 2.68 -0.21 1.68 -0.21 -1.26 0.35 119.66 120.09 3kiy s GLN 11 Ca -0.04 -1.23 -0.17 0.00 0.02 0.00 0.00 55.36 53.94 3kiy s GLN 11 Cb -0.01 -2.41 0.06 0.00 1.00 0.00 0.00 33.01 31.66 3kiy s GLN 11 CO -0.03 0.32 0.54 0.71 -2.12 0.00 0.00 175.29 174.71 3kiy s TYR 12 N -2.24 -0.68 -0.85 0.91 2.02 -0.61 -4.95 117.35 110.96 3kiy s TYR 12 Ca 0.34 1.54 -0.22 0.00 -0.37 0.00 0.00 57.07 58.36 3kiy s TYR 12 Cb -0.07 0.29 0.08 0.00 -0.40 0.00 0.00 41.96 41.86 3kiy s TYR 12 CO 0.24 -0.34 1.17 0.50 -1.57 0.00 0.00 175.55 175.55 3kiy s ARG 13 N 0.72 3.40 0.86 -0.62 3.52 -1.26 -2.25 118.95 123.33 3kiy s ARG 13 Ca -0.03 -1.16 -0.09 0.00 -0.13 0.00 0.00 55.73 54.32 3kiy s ARG 13 Cb -0.05 -4.73 0.17 0.00 -1.56 0.00 0.00 34.95 28.79 3kiy s ARG 13 CO -0.05 -1.93 1.18 0.14 -0.81 0.00 0.00 175.30 173.83 3kiy s VAL 14 N 3.99 2.04 0.24 7.11 -7.23 -1.19 -5.02 120.40 120.34 3kiy s VAL 14 Ca 0.33 -0.28 -0.21 0.00 -1.81 0.00 0.00 61.98 60.01 3kiy s VAL 14 Cb -0.08 -2.77 0.07 0.00 0.56 0.00 0.00 36.38 34.17 3kiy s VAL 14 CO -0.01 0.00 0.95 -1.61 -0.31 0.00 0.00 175.10 174.12 3kiy s GLU 15 N -5.57 1.56 0.00 4.82 2.02 -1.26 -4.50 118.70 115.77 3kiy s GLU 15 Ca 0.71 -0.98 0.00 0.00 0.02 0.00 0.00 54.97 54.72 3kiy s GLU 15 Cb -0.04 0.45 0.00 0.00 0.10 0.00 0.00 34.13 34.64 3kiy s GLU 15 CO 0.49 -0.73 0.00 -2.30 0.02 0.00 0.00 175.26 172.75 3kiy n PRO 16 N -0.62 0.00 -3.71 0.39 -0.02 -1.26 -4.39 135.00 125.40 3kiy n PRO 16 Ca -0.05 0.00 -0.12 0.00 -2.02 0.00 0.00 63.50 61.32 3kiy n PRO 16 Cb 0.60 -0.00 -0.12 0.00 -0.02 0.00 0.00 33.50 33.96 3kiy n PRO 16 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 3kiy s GLY 17 N -0.76 -0.22 0.00 -1.23 0.00 -1.25 -3.92 107.32 99.94 3kiy s GLY 17 Ca 0.00 1.22 0.00 0.00 0.00 0.00 0.00 44.72 45.94 3kiy s GLY 17 CO 0.00 1.53 0.00 1.47 0.00 0.00 0.00 173.10 176.10 3kiy n LEU 18 N 4.38 0.00 -1.32 0.66 -0.00 -1.26 -4.89 117.00 114.57 3kiy n LEU 18 Ca -0.22 0.00 0.08 0.00 -0.00 0.00 0.00 56.01 55.86 3kiy n LEU 18 Cb 0.53 0.00 -0.04 0.00 -0.00 0.00 0.00 43.42 43.91 3kiy n LEU 18 CO 0.10 0.00 -0.44 1.17 -0.00 0.00 0.00 177.39 178.23 3kiy n LYS 19 N 0.00 -2.77 0.00 1.47 3.00 -1.26 -4.51 118.16 114.08 3kiy n LYS 19 Ca 0.00 2.22 0.00 0.00 -0.00 0.00 0.00 58.31 60.53 3kiy n LYS 19 Cb 0.00 -3.12 0.00 0.00 0.00 0.00 0.00 35.03 31.91 3kiy n LYS 19 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 3kiy n LEU 20 N -3.38 0.00 -4.32 3.14 4.32 -1.26 -4.76 117.00 110.74 3kiy n LEU 20 Ca -0.04 0.00 -0.17 0.00 -0.02 0.00 0.00 56.01 55.77 3kiy n LEU 20 Cb 0.45 0.00 -0.10 0.00 -1.62 0.00 0.00 43.42 42.15 3kiy n LEU 20 CO 0.02 0.00 -0.43 -0.13 -1.22 0.00 0.00 177.39 175.62 3kiy s ARG 21 N 3.89 1.25 -0.40 3.23 3.00 -1.26 -2.31 118.95 126.34 3kiy s ARG 21 Ca 0.00 -1.54 0.09 0.00 0.00 0.00 0.00 55.73 54.29 3kiy s ARG 21 Cb 0.00 -0.99 0.31 0.00 0.00 0.00 0.00 34.95 34.27 3kiy s ARG 21 CO 0.00 0.16 0.74 1.33 0.00 0.00 0.00 175.30 177.53 3kiy n VAL 22 N -0.28 -0.29 -1.47 3.52 0.24 -1.21 -4.88 118.33 113.96 3kiy n VAL 22 Ca -0.09 -3.69 0.20 0.00 -2.04 0.00 0.00 64.34 58.72 3kiy n VAL 22 Cb 0.60 -0.35 -0.05 0.00 -1.47 0.00 0.00 33.84 32.57 3kiy n VAL 22 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 3kiy n GLU 23 N 0.75 -2.96 -2.22 7.34 -0.58 -1.26 -4.63 120.64 117.08 3kiy n GLU 23 Ca 0.20 1.97 -0.36 0.00 -0.42 0.00 0.00 57.16 58.54 3kiy n GLU 23 Cb 0.62 -3.61 0.00 0.00 -0.57 0.00 0.00 31.44 27.89 3kiy n GLU 23 CO 0.00 0.00 0.00 0.15 -0.48 0.00 0.00 177.13 176.80 3kiy s LYS 24 N -2.29 3.50 -0.13 3.49 -0.14 -1.25 -2.74 119.74 120.17 3kiy s LYS 24 Ca 0.00 1.73 -0.02 0.00 -1.36 0.00 0.00 55.97 56.32 3kiy s LYS 24 Cb 0.00 -2.19 0.04 0.00 -1.68 0.00 0.00 37.83 34.00 3kiy s LYS 24 CO 0.00 -0.76 0.01 -0.51 -0.76 0.00 0.00 175.35 173.34 3kiy s LEU 25 N -3.46 0.89 -0.62 3.17 1.43 -1.26 -4.96 118.68 113.87 3kiy s LEU 25 Ca 0.69 -0.44 -0.26 0.00 -1.03 0.00 0.00 54.13 53.08 3kiy s LEU 25 Cb -0.27 -0.53 -0.02 0.00 0.03 0.00 0.00 46.19 45.39 3kiy s LEU 25 CO 0.32 -0.24 1.87 -0.62 0.23 0.00 0.00 176.35 177.91 3kiy s ASP 26 N 1.91 5.25 -0.25 2.29 2.15 -1.26 -4.85 116.67 121.90 3kiy s ASP 26 Ca 0.02 0.31 -0.26 0.00 0.43 0.00 0.00 52.55 53.04 3kiy s ASP 26 Cb -0.15 -2.53 0.13 0.00 -0.30 0.00 0.00 42.92 40.07 3kiy s ASP 26 CO -0.07 -2.40 1.05 0.00 -0.17 0.00 0.00 175.17 173.58 3kiy s ALA 27 N 9.18 -1.98 0.67 3.66 0.00 -1.26 -5.15 121.76 126.87 3kiy s ALA 27 Ca 0.68 1.79 -0.17 0.00 0.00 0.00 0.00 51.96 54.25 3kiy s ALA 27 Cb -0.12 -1.27 -0.03 0.00 0.00 0.00 0.00 23.12 21.69 3kiy s ALA 27 CO 0.20 -0.25 0.77 0.39 0.00 0.00 0.00 175.76 176.87 3kiy n GLU 28 N 1.76 0.54 -0.18 0.00 -0.58 -1.26 -4.90 120.64 116.01 3kiy n GLU 28 Ca -0.12 0.23 -0.07 0.00 -0.42 0.00 0.00 57.16 56.78 3kiy n GLU 28 Cb 0.56 -2.02 0.02 0.00 -0.57 0.00 0.00 31.44 29.44 3kiy n GLU 28 CO 0.00 0.00 0.00 -1.00 -0.48 0.00 0.00 177.13 175.65 3kiy h PRO 29 N -0.04 0.69 0.00 3.49 0.13 -1.88 -3.00 132.00 131.39 3kiy h PRO 29 Ca -0.47 -0.05 0.00 0.00 -0.87 0.00 0.00 66.00 64.61 3kiy h PRO 29 Cb 1.36 -0.15 0.00 0.00 0.13 0.00 0.00 31.00 32.33 3kiy h PRO 29 CO 0.46 0.48 -0.43 0.78 -0.23 0.00 0.00 178.00 179.06 3kiy h GLY 30 N 0.70 0.00 -0.29 1.56 0.00 -1.79 -3.30 103.07 99.96 3kiy h GLY 30 Ca 0.19 0.00 -0.09 0.00 0.00 0.00 0.00 47.33 47.43 3kiy h GLY 30 CO -0.04 0.00 -0.04 0.00 0.00 0.00 0.00 176.54 176.46 3kiy n ALA 31 N -2.01 -1.34 -2.71 3.60 0.00 -1.13 -4.74 120.51 112.17 3kiy n ALA 31 Ca 0.03 -0.39 -0.18 0.00 0.00 0.00 0.00 53.44 52.90 3kiy n ALA 31 Cb 0.50 -0.03 -0.14 0.00 0.00 0.00 0.00 19.45 19.78 3kiy n ALA 31 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 3kiy s THR 32 N -1.21 0.74 0.01 0.00 2.01 -1.26 -3.03 115.64 112.89 3kiy s THR 32 Ca 0.17 -0.65 0.02 0.00 0.31 0.00 0.00 61.69 61.54 3kiy s THR 32 Cb -0.03 -0.67 -0.01 0.00 0.01 0.00 0.00 72.50 71.80 3kiy s THR 32 CO 0.14 0.03 -0.06 -0.69 -0.69 0.00 0.00 174.62 173.36 3kiy s VAL 33 N -0.58 0.42 -0.15 3.82 1.01 -0.87 -4.98 120.40 119.08 3kiy s VAL 33 Ca 0.00 -0.41 -0.07 0.00 0.00 0.00 0.00 61.98 61.50 3kiy s VAL 33 Cb -0.06 -0.39 -0.04 0.00 0.00 0.00 0.00 36.38 35.89 3kiy s VAL 33 CO 0.00 -0.00 0.11 -0.70 0.00 0.00 0.00 175.10 174.51 3kiy s GLU 34 N -0.45 3.67 -1.14 2.72 2.12 -1.26 -1.73 118.70 122.63 3kiy s GLU 34 Ca -0.01 -0.22 -0.05 0.00 0.36 0.00 0.00 54.97 55.04 3kiy s GLU 34 Cb -0.04 -3.21 0.26 0.00 0.26 0.00 0.00 34.13 31.41 3kiy s GLU 34 CO -0.00 0.56 1.65 1.28 -0.54 0.00 0.00 175.26 178.21 3kiy n LEU 35 N 2.67 6.61 -0.41 2.70 7.99 0.38 -4.76 117.00 132.19 3kiy n LEU 35 Ca -0.18 -5.05 0.34 0.00 -0.01 0.00 0.00 56.01 51.11 3kiy n LEU 35 Cb 0.54 -1.33 0.65 0.00 -0.11 0.00 0.00 43.42 43.17 3kiy n LEU 35 CO 0.33 1.64 1.28 1.55 -1.51 0.00 0.00 177.39 180.67 3kiy h PRO 36 N 5.42 0.15 -5.81 3.23 0.13 -1.88 -3.20 132.00 130.04 3kiy h PRO 36 Ca 0.29 -0.01 -0.55 0.00 -0.87 0.00 0.00 66.00 64.86 3kiy h PRO 36 Cb 0.59 -0.03 -0.00 0.00 0.13 0.00 0.00 31.00 31.68 3kiy h PRO 36 CO 1.42 0.10 1.55 1.33 -0.23 0.00 0.00 178.00 182.17 3kiy n VAL 37 N -4.47 0.15 -3.64 1.56 0.24 -1.26 -4.66 118.33 106.25 3kiy n VAL 37 Ca 0.32 -0.55 -0.06 0.00 -2.04 0.00 0.00 64.34 62.01 3kiy n VAL 37 Cb 1.28 -2.46 -0.07 0.00 -1.47 0.00 0.00 33.84 31.12 3kiy n VAL 37 CO 0.00 0.00 0.00 -0.22 -2.14 0.00 0.00 176.83 174.47 3kiy s LEU 38 N 9.69 -0.66 0.00 1.34 0.20 -1.24 -3.42 118.68 124.60 3kiy s LEU 38 Ca 1.02 1.10 0.03 0.00 0.69 0.00 0.00 54.13 56.97 3kiy s LEU 38 Cb -0.38 2.04 -0.01 0.00 -0.43 0.00 0.00 46.19 47.41 3kiy s LEU 38 CO 0.34 -0.18 -0.08 -0.76 -0.29 0.00 0.00 176.35 175.38 3kiy s LEU 39 N 1.16 2.05 0.01 -0.68 2.01 -0.97 -3.02 118.68 119.24 3kiy s LEU 39 Ca -0.06 -0.21 0.00 0.00 0.01 0.00 0.00 54.13 53.87 3kiy s LEU 39 Cb -0.04 -0.38 0.00 0.00 0.01 0.00 0.00 46.19 45.77 3kiy s LEU 39 CO -0.14 0.06 0.00 0.18 1.01 0.00 0.00 176.35 177.46 3kiy n LEU 40 N 2.66 -0.01 -3.89 1.79 7.99 -1.25 -0.77 117.00 123.53 3kiy n LEU 40 Ca -0.15 0.03 -0.09 0.00 -0.01 0.00 0.00 56.01 55.79 3kiy n LEU 40 Cb 0.57 -0.06 -0.01 0.00 -0.11 0.00 0.00 43.42 43.81 3kiy n LEU 40 CO 0.24 -0.04 0.41 -0.83 -1.51 0.00 0.00 177.39 175.67 3kiy s GLY 41 N -4.83 0.38 0.54 -0.72 0.00 -1.26 -4.02 107.32 97.41 3kiy s GLY 41 Ca 0.00 -0.72 0.33 0.00 0.00 0.00 0.00 44.72 44.33 3kiy s GLY 41 CO 0.00 -0.37 1.96 -1.33 0.00 0.00 0.00 173.10 173.37 3kiy h GLY 42 N 2.05 0.00 -4.51 0.20 0.00 -1.91 -3.24 103.07 95.66 3kiy h GLY 42 Ca -0.26 0.00 -0.60 0.00 0.00 0.00 0.00 47.33 46.46 3kiy h GLY 42 CO 0.34 0.00 -0.60 1.18 0.00 0.00 0.00 176.54 177.46 3kiy n GLU 43 N -3.08 3.39 -3.05 4.80 -0.58 -1.26 -4.96 120.64 115.90 3kiy n GLU 43 Ca 0.01 -4.42 -0.12 0.00 -0.42 0.00 0.00 57.16 52.21 3kiy n GLU 43 Cb 0.32 -2.25 0.01 0.00 -0.57 0.00 0.00 31.44 28.95 3kiy n GLU 43 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 3kiy n LYS 44 N -0.50 -2.14 -0.11 3.49 5.02 -1.22 -4.97 118.16 117.73 3kiy n LYS 44 Ca 0.40 1.86 -0.25 0.00 -2.02 0.00 0.00 58.31 58.30 3kiy n LYS 44 Cb 0.65 -3.79 -0.11 0.00 -0.02 0.00 0.00 35.03 31.75 3kiy n LYS 44 CO 0.00 0.00 0.00 2.41 -0.52 0.00 0.00 177.40 179.29 3kiy n THR 45 N 0.29 1.55 -3.02 -0.18 -1.04 -1.26 -4.89 114.28 105.74 3kiy n THR 45 Ca 0.02 -0.33 0.07 0.00 -2.04 0.00 0.00 64.05 61.77 3kiy n THR 45 Cb 0.41 -1.85 -0.02 0.00 -1.82 0.00 0.00 70.33 67.05 3kiy n THR 45 CO 0.00 0.00 0.00 0.55 -0.64 0.00 0.00 175.07 174.98 3kiy n VAL 46 N -4.09 0.00 -3.43 12.58 3.14 -1.26 -4.82 118.33 120.45 3kiy n VAL 46 Ca -0.44 0.00 -0.26 0.00 -2.96 0.00 0.00 64.34 60.69 3kiy n VAL 46 Cb 0.85 -0.17 -0.11 0.00 -1.06 0.00 0.00 33.84 33.36 3kiy n VAL 46 CO 0.00 0.00 0.00 0.68 -6.46 0.00 0.00 176.83 171.05 3kiy s VAL 47 N -0.88 0.01 0.25 1.55 -7.23 -1.26 -3.82 120.40 109.02 3kiy s VAL 47 Ca 0.00 -1.53 0.12 0.00 -1.81 0.00 0.00 61.98 58.75 3kiy s VAL 47 Cb 0.00 -0.99 0.25 0.00 0.56 0.00 0.00 36.38 36.20 3kiy s VAL 47 CO 0.00 -0.89 1.10 0.61 -0.31 0.00 0.00 175.10 175.61 3kiy n GLY 48 N 4.06 -0.61 0.00 2.32 0.00 -1.26 -4.31 105.19 105.39 3kiy n GLY 48 Ca 0.12 0.59 0.00 0.00 0.00 0.00 0.00 46.02 46.73 3kiy n GLY 48 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3kiy n THR 49 N -4.65 0.00 0.03 2.61 -2.24 -1.26 -5.03 114.28 103.74 3kiy n THR 49 Ca 0.24 0.00 -0.14 0.00 -2.27 0.00 0.00 64.05 61.89 3kiy n THR 49 Cb 0.82 0.00 -0.07 0.00 -2.10 0.00 0.00 70.33 68.98 3kiy n THR 49 CO 0.00 0.00 0.00 -0.65 -0.57 0.00 0.00 175.07 173.85 3kiy h PRO 50 N 0.00 -0.54 -7.00 -0.78 0.11 -2.02 -3.44 132.00 118.33 3kiy h PRO 50 Ca 0.00 0.04 -0.45 0.00 0.11 0.00 0.00 66.00 65.69 3kiy h PRO 50 Cb 0.00 0.12 0.07 0.00 0.11 0.00 0.00 31.00 31.30 3kiy h PRO 50 CO 0.00 -0.36 0.05 0.08 -0.21 0.00 0.00 178.00 177.56 3kiy s VAL 51 N -5.86 2.36 -0.77 3.15 1.01 -1.26 -4.73 120.40 114.29 3kiy s VAL 51 Ca -0.16 -0.61 0.03 0.00 0.00 0.00 0.00 61.98 61.24 3kiy s VAL 51 Cb 0.08 -2.75 0.29 0.00 0.00 0.00 0.00 36.38 34.01 3kiy s VAL 51 CO 0.63 0.00 1.09 0.55 0.00 0.00 0.00 175.10 177.37 3kiy n VAL 52 N -2.63 3.66 0.00 2.92 3.14 -1.17 -4.22 118.33 120.03 3kiy n VAL 52 Ca 0.12 -5.56 0.00 0.00 -2.96 0.00 0.00 64.34 55.93 3kiy n VAL 52 Cb 0.60 -1.87 0.00 0.00 -1.06 0.00 0.00 33.84 31.51 3kiy n VAL 52 CO 0.00 0.00 0.00 1.21 -6.46 0.00 0.00 176.83 171.58 3kiy n GLU 53 N 0.59 0.00 -1.99 1.45 2.13 -1.26 -2.40 120.64 119.15 3kiy n GLU 53 Ca 0.31 0.00 -0.42 0.00 0.66 0.00 0.00 57.16 57.71 3kiy n GLU 53 Cb 0.37 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.08 3kiy n GLU 53 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 3kiy n GLY 54 N -0.00 3.91 3.64 8.31 0.00 -1.26 -4.83 105.19 114.96 3kiy n GLY 54 Ca 0.00 -1.57 -0.03 0.00 0.00 0.00 0.00 46.02 44.42 3kiy n GLY 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kiy s ALA 55 N 3.40 -2.16 -0.28 4.61 0.00 -1.01 -4.70 121.76 121.62 3kiy s ALA 55 Ca 0.49 1.79 -0.21 0.00 0.00 0.00 0.00 51.96 54.02 3kiy s ALA 55 Cb 0.11 -1.62 0.12 0.00 0.00 0.00 0.00 23.12 21.73 3kiy s ALA 55 CO -0.04 -0.18 0.97 -1.54 0.00 0.00 0.00 175.76 174.97 3kiy s SER 56 N -0.52 -0.53 -0.07 0.00 1.04 -0.35 -4.77 113.70 108.50 3kiy s SER 56 Ca 0.08 0.94 -0.17 0.00 0.48 0.00 0.00 55.95 57.28 3kiy s SER 56 Cb -0.03 1.06 -0.05 0.00 0.10 0.00 0.00 66.02 67.10 3kiy s SER 56 CO -0.11 -0.16 0.45 0.54 0.98 0.00 0.00 173.24 174.94 3kiy s VAL 57 N 0.71 5.12 -0.14 5.02 0.11 -1.21 -3.41 120.40 126.60 3kiy s VAL 57 Ca -0.02 0.91 -0.06 0.00 -2.93 0.00 0.00 61.98 59.87 3kiy s VAL 57 Cb -0.05 -3.78 -0.04 0.00 -1.53 0.00 0.00 36.38 30.99 3kiy s VAL 57 CO -0.10 0.42 0.09 -0.69 -3.33 0.00 0.00 175.10 171.49 3kiy s VAL 58 N 0.01 5.05 -0.01 2.04 1.01 -0.19 0.14 120.40 128.45 3kiy s VAL 58 Ca 0.25 0.04 -0.02 0.00 0.00 0.00 0.00 61.98 62.25 3kiy s VAL 58 Cb -0.16 -3.22 -0.00 0.00 0.00 0.00 0.00 36.38 33.01 3kiy s VAL 58 CO 0.11 0.55 0.04 0.00 0.00 0.00 0.00 175.10 175.81 3kiy s ALA 59 N -0.46 -0.10 -0.21 5.51 0.00 -0.71 0.13 121.76 125.92 3kiy s ALA 59 Ca 0.11 -0.02 -0.10 0.00 0.00 0.00 0.00 51.96 51.94 3kiy s ALA 59 Cb -0.12 -0.02 -0.05 0.00 0.00 0.00 0.00 23.12 22.93 3kiy s ALA 59 CO 0.02 -0.07 0.15 -2.00 0.00 0.00 0.00 175.76 173.86 3kiy s GLU 60 N -0.38 4.16 0.22 0.00 2.12 0.18 -2.05 118.70 122.95 3kiy s GLU 60 Ca -0.04 -0.22 -0.30 0.00 0.36 0.00 0.00 54.97 54.77 3kiy s GLU 60 Cb -0.03 -3.45 -0.08 0.00 0.26 0.00 0.00 34.13 30.82 3kiy s GLU 60 CO -0.00 0.23 1.10 0.54 -0.54 0.00 0.00 175.26 176.59 3kiy s VAL 61 N 0.57 3.72 -0.15 3.70 0.11 -1.17 0.16 120.40 127.32 3kiy s VAL 61 Ca 0.08 1.57 -0.12 0.00 -2.93 0.00 0.00 61.98 60.59 3kiy s VAL 61 Cb -0.12 -4.00 -0.04 0.00 -1.53 0.00 0.00 36.38 30.69 3kiy s VAL 61 CO 0.00 0.31 -0.22 0.18 -3.33 0.00 0.00 175.10 172.05 3kiy n LEU 62 N 1.91 1.85 0.00 2.54 7.99 0.10 -4.25 117.00 127.14 3kiy n LEU 62 Ca 0.01 0.54 0.00 0.00 -0.01 0.00 0.00 56.01 56.56 3kiy n LEU 62 Cb 0.46 -0.84 0.00 0.00 -0.11 0.00 0.00 43.42 42.93 3kiy n LEU 62 CO 0.54 -0.39 0.00 0.61 -1.51 0.00 0.00 177.39 176.64 3kiy n GLY 63 N 1.56 2.76 0.00 -0.72 0.00 -1.22 -4.49 105.19 103.09 3kiy n GLY 63 Ca -0.10 -1.19 0.00 0.00 0.00 0.00 0.00 46.02 44.72 3kiy n GLY 63 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 3kiy n HIS 64 N 0.00 0.00 0.00 1.61 8.25 -1.26 -1.77 115.22 122.04 3kiy n HIS 64 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 3kiy n HIS 64 Cb 0.00 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.11 3kiy n HIS 64 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3kiy n GLY 65 N 2.81 0.99 3.34 -1.41 0.00 -1.08 -4.83 105.19 105.01 3kiy n GLY 65 Ca 0.00 -1.94 -0.30 0.00 0.00 0.00 0.00 46.02 43.78 3kiy n GLY 65 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kiy s ARG 66 N -1.58 1.78 0.58 1.61 3.00 -1.26 -1.72 118.95 121.37 3kiy s ARG 66 Ca 0.00 -1.11 0.00 0.00 0.00 0.00 0.00 55.73 54.62 3kiy s ARG 66 Cb 0.00 -1.97 0.05 0.00 0.00 0.00 0.00 34.95 33.03 3kiy s ARG 66 CO 0.00 0.51 0.82 0.20 0.00 0.00 0.00 175.30 176.83 3kiy s GLY 67 N -1.26 1.81 0.29 -3.53 0.00 -0.52 -4.94 107.32 99.17 3kiy s GLY 67 Ca 0.12 -1.32 -0.26 0.00 0.00 0.00 0.00 44.72 43.25 3kiy s GLY 67 CO 0.02 -1.00 0.59 1.17 0.00 0.00 0.00 173.10 173.88 3kiy n LYS 68 N -2.46 0.44 -2.67 2.90 3.00 -1.26 -4.43 118.16 113.68 3kiy n LYS 68 Ca 0.09 0.15 -0.40 0.00 -0.00 0.00 0.00 58.31 58.15 3kiy n LYS 68 Cb 0.60 -1.30 -0.06 0.00 0.00 0.00 0.00 35.03 34.27 3kiy n LYS 68 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.40 177.61 3kiy s LYS 69 N -1.25 4.78 -0.08 1.64 2.20 -1.26 -4.65 119.74 121.13 3kiy s LYS 69 Ca 0.62 1.57 0.03 0.00 -0.36 0.00 0.00 55.97 57.83 3kiy s LYS 69 Cb -0.77 -3.23 -0.02 0.00 -1.51 0.00 0.00 37.83 32.30 3kiy s LYS 69 CO 0.58 0.42 -0.15 0.42 -0.36 0.00 0.00 175.35 176.26 3kiy s ILE 70 N -1.20 2.95 -0.80 5.43 1.01 0.19 -4.95 121.20 123.84 3kiy s ILE 70 Ca 0.42 -0.74 -0.16 0.00 0.00 0.00 0.00 60.65 60.18 3kiy s ILE 70 Cb -0.27 -2.18 0.18 0.00 0.01 0.00 0.00 42.46 40.20 3kiy s ILE 70 CO 0.34 0.57 0.81 -0.76 0.00 0.00 0.00 174.94 175.90 3kiy s LEU 71 N -0.29 6.24 -0.79 2.97 1.43 -1.26 -1.71 118.68 125.27 3kiy s LEU 71 Ca 0.02 -2.37 -0.25 0.00 -1.03 0.00 0.00 54.13 50.50 3kiy s LEU 71 Cb -0.13 -2.26 0.04 0.00 0.03 0.00 0.00 46.19 43.88 3kiy s LEU 71 CO 0.03 -0.75 1.26 0.68 0.23 0.00 0.00 176.35 177.80 3kiy s VAL 72 N 1.03 3.90 -0.11 -1.59 -7.23 0.04 -4.89 120.40 111.55 3kiy s VAL 72 Ca 0.19 -0.04 0.03 0.00 -1.81 0.00 0.00 61.98 60.36 3kiy s VAL 72 Cb -0.12 -4.90 -0.00 0.00 0.56 0.00 0.00 36.38 31.91 3kiy s VAL 72 CO -0.07 -1.80 -0.22 -0.94 -0.31 0.00 0.00 175.10 171.76 3kiy s SER 73 N 3.98 3.20 0.19 4.85 1.04 -1.26 -1.43 113.70 124.27 3kiy s SER 73 Ca 0.35 -0.54 0.02 0.00 0.48 0.00 0.00 55.95 56.26 3kiy s SER 73 Cb -0.08 -1.44 -0.03 0.00 0.10 0.00 0.00 66.02 64.57 3kiy s SER 73 CO 0.08 0.15 0.34 -0.54 0.98 0.00 0.00 173.24 174.24 3kiy s LYS 74 N 0.42 3.46 -0.20 4.02 1.02 -0.07 -4.99 119.74 123.40 3kiy s LYS 74 Ca -0.16 -0.58 -0.13 0.00 0.02 0.00 0.00 55.97 55.12 3kiy s LYS 74 Cb -0.17 -2.91 0.06 0.00 -0.52 0.00 0.00 37.83 34.29 3kiy s LYS 74 CO 0.07 0.46 0.50 0.12 -0.92 0.00 0.00 175.35 175.57 3kiy s PHE 75 N -1.86 -0.68 -0.07 3.18 2.19 -1.26 -2.35 117.98 117.14 3kiy s PHE 75 Ca 0.35 1.48 0.05 0.00 0.33 0.00 0.00 56.93 59.14 3kiy s PHE 75 Cb -0.10 0.32 -0.00 0.00 -1.31 0.00 0.00 43.02 41.92 3kiy s PHE 75 CO 0.29 -0.36 -0.21 0.15 1.83 0.00 0.00 175.22 176.93 3kiy s LYS 76 N 1.07 2.37 0.72 10.12 1.02 -0.07 -5.03 119.74 129.94 3kiy s LYS 76 Ca -0.06 -0.75 -0.11 0.00 0.02 0.00 0.00 55.97 55.07 3kiy s LYS 76 Cb -0.06 -1.93 0.02 0.00 -0.52 0.00 0.00 37.83 35.34 3kiy s LYS 76 CO -0.10 0.24 1.07 0.00 -0.92 0.00 0.00 175.35 175.64 3kiy s ALA 77 N 0.14 2.55 0.00 5.17 0.00 -1.26 -3.54 121.76 124.82 3kiy s ALA 77 Ca -0.09 0.12 0.00 0.00 0.00 0.00 0.00 51.96 51.98 3kiy s ALA 77 Cb -0.15 -3.20 0.00 0.00 0.00 0.00 0.00 23.12 19.78 3kiy s ALA 77 CO 0.05 -1.39 0.00 1.63 0.00 0.00 0.00 175.76 176.05 3kiy n LYS 78 N -3.25 -2.07 0.00 0.00 5.02 -1.26 -4.52 118.16 112.08 3kiy n LYS 78 Ca 0.08 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.37 3kiy n LYS 78 Cb 0.54 -3.99 0.00 0.00 -0.02 0.00 0.00 35.03 31.56 3kiy n LYS 78 CO 0.00 0.00 0.00 1.55 -0.52 0.00 0.00 177.40 178.43 3kiy n VAL 79 N -1.75 0.00 -3.15 -0.18 3.14 -1.26 -5.04 118.33 110.09 3kiy n VAL 79 Ca 0.00 -0.04 -0.15 0.00 -2.96 0.00 0.00 64.34 61.20 3kiy n VAL 79 Cb 0.28 1.61 0.05 0.00 -1.06 0.00 0.00 33.84 34.71 3kiy n VAL 79 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3kiy n GLN 80 N -0.03 -4.93 -3.95 1.45 1.13 -1.26 -5.01 117.38 104.79 3kiy n GLN 80 Ca 0.00 0.52 -0.34 0.00 -1.94 0.00 0.00 57.00 55.24 3kiy n GLN 80 Cb 0.15 -4.63 -0.14 0.00 0.11 0.00 0.00 30.24 25.73 3kiy n GLN 80 CO 0.00 0.00 0.00 -0.47 -1.44 0.00 0.00 177.06 175.15 3kiy s TYR 81 N -3.20 3.25 -0.04 1.08 6.14 -1.23 -5.04 117.35 118.30 3kiy s TYR 81 Ca 0.32 -1.95 0.01 0.00 0.64 0.00 0.00 57.07 56.09 3kiy s TYR 81 Cb -0.14 -2.06 0.02 0.00 0.42 0.00 0.00 41.96 40.20 3kiy s TYR 81 CO 0.46 -0.82 -0.04 1.03 0.64 0.00 0.00 175.55 176.82 3kiy s ARG 82 N 1.22 0.77 -0.04 4.97 3.00 -1.26 -0.89 118.95 126.72 3kiy s ARG 82 Ca -0.06 -0.09 -0.01 0.00 0.00 0.00 0.00 55.73 55.57 3kiy s ARG 82 Cb -0.20 -0.79 0.03 0.00 0.00 0.00 0.00 34.95 33.99 3kiy s ARG 82 CO -0.02 -0.08 0.02 1.03 0.00 0.00 0.00 175.30 176.25 3kiy s ARG 83 N 0.87 0.25 -0.15 3.54 1.81 -0.99 -5.03 118.95 119.25 3kiy s ARG 83 Ca -0.11 0.19 -0.01 0.00 -1.72 0.00 0.00 55.73 54.07 3kiy s ARG 83 Cb -0.14 -0.62 -0.02 0.00 -0.45 0.00 0.00 34.95 33.72 3kiy s ARG 83 CO 0.00 -0.25 -0.10 0.21 -0.68 0.00 0.00 175.30 174.48 3kiy s LYS 84 N 1.67 3.43 -0.06 3.54 2.20 -1.26 -0.89 119.74 128.37 3kiy s LYS 84 Ca -0.01 -0.65 0.02 0.00 -0.36 0.00 0.00 55.97 54.98 3kiy s LYS 84 Cb -0.13 -2.74 0.01 0.00 -1.51 0.00 0.00 37.83 33.46 3kiy s LYS 84 CO -0.03 0.15 -0.12 0.21 -0.36 0.00 0.00 175.35 175.19 3kiy s LYS 85 N 0.54 1.66 0.13 4.03 2.47 -0.52 -4.99 119.74 123.06 3kiy s LYS 85 Ca -0.07 -0.41 -0.13 0.00 -1.56 0.00 0.00 55.97 53.80 3kiy s LYS 85 Cb -0.15 -1.38 -0.07 0.00 -1.46 0.00 0.00 37.83 34.77 3kiy s LYS 85 CO 0.03 0.04 0.52 0.20 0.16 0.00 0.00 175.35 176.30 3kiy s GLY 86 N 0.63 2.44 -0.23 5.54 0.00 -1.26 -0.78 107.32 113.65 3kiy s GLY 86 Ca -0.14 -0.18 -0.10 0.00 0.00 0.00 0.00 44.72 44.30 3kiy s GLY 86 CO 0.04 0.09 0.52 -1.58 0.00 0.00 0.00 173.10 172.17 3kiy s HIS 87 N -1.43 -0.91 -0.19 1.90 2.46 -0.70 -4.92 115.29 111.50 3kiy s HIS 87 Ca 0.36 1.75 0.00 0.00 0.47 0.00 0.00 55.06 57.64 3kiy s HIS 87 Cb -0.15 0.46 0.05 0.00 -0.13 0.00 0.00 32.58 32.81 3kiy s HIS 87 CO 0.19 -0.49 -0.07 1.03 -2.47 0.00 0.00 174.74 172.93 3kiy s ARG 88 N 2.10 1.65 0.09 2.88 0.52 -1.26 -0.63 118.95 124.30 3kiy s ARG 88 Ca -0.07 -0.73 -0.30 0.00 -0.52 0.00 0.00 55.73 54.11 3kiy s ARG 88 Cb -0.09 -2.28 -0.06 0.00 0.52 0.00 0.00 34.95 33.03 3kiy s ARG 88 CO -0.16 -0.48 1.16 -0.65 0.02 0.00 0.00 175.30 175.20 3kiy s GLN 89 N 1.51 4.48 0.28 3.54 -1.52 -1.26 -4.70 119.66 121.99 3kiy s GLN 89 Ca -0.01 1.74 -0.25 0.00 -1.95 0.00 0.00 55.36 54.89 3kiy s GLN 89 Cb -0.16 -3.33 -0.09 0.00 -0.22 0.00 0.00 33.01 29.20 3kiy s GLN 89 CO -0.08 -0.16 0.88 -1.25 -0.25 0.00 0.00 175.29 174.44 3kiy s PRO 90 N 0.64 4.53 0.25 2.91 0.04 -1.26 -1.44 135.00 140.66 3kiy s PRO 90 Ca 0.56 1.22 0.01 0.00 0.04 0.00 0.00 61.00 62.83 3kiy s PRO 90 Cb -0.29 -2.88 -0.05 0.00 0.04 0.00 0.00 34.50 31.32 3kiy s PRO 90 CO 0.31 0.34 0.11 1.52 0.04 0.00 0.00 177.00 179.33 3kiy s TYR 91 N -1.53 1.44 -0.20 0.56 1.13 -0.70 -3.85 117.35 114.20 3kiy s TYR 91 Ca 0.47 -1.26 -0.04 0.00 -1.41 0.00 0.00 57.07 54.82 3kiy s TYR 91 Cb -0.19 -0.80 0.08 0.00 -1.10 0.00 0.00 41.96 39.95 3kiy s TYR 91 CO 0.24 -0.45 0.15 0.95 -2.51 0.00 0.00 175.55 173.93 3kiy s THR 92 N -3.85 -0.18 0.11 -3.49 -4.23 -1.11 -2.64 115.64 100.26 3kiy s THR 92 Ca 0.38 -0.23 -0.31 0.00 -1.18 0.00 0.00 61.69 60.35 3kiy s THR 92 Cb 0.07 -0.67 -0.08 0.00 1.34 0.00 0.00 72.50 73.16 3kiy s THR 92 CO 0.14 -0.32 1.49 -1.61 -0.54 0.00 0.00 174.62 173.78 3kiy s GLU 93 N 2.21 4.26 0.23 3.99 2.02 -0.73 -3.29 118.70 127.38 3kiy s GLU 93 Ca 0.05 2.20 0.10 0.00 0.02 0.00 0.00 54.97 57.34 3kiy s GLU 93 Cb -0.16 -3.31 -0.04 0.00 0.10 0.00 0.00 34.13 30.72 3kiy s GLU 93 CO -0.14 -0.56 -0.10 -0.51 0.02 0.00 0.00 175.26 173.98 3kiy s LEU 94 N 1.50 2.93 -0.20 1.80 1.43 -0.98 0.01 118.68 125.17 3kiy s LEU 94 Ca 0.68 -0.70 -0.00 0.00 -1.03 0.00 0.00 54.13 53.07 3kiy s LEU 94 Cb -0.39 -1.54 0.05 0.00 0.03 0.00 0.00 46.19 44.34 3kiy s LEU 94 CO 0.30 0.06 -0.05 -0.22 0.23 0.00 0.00 176.35 176.67 3kiy s LEU 95 N -3.21 2.00 0.11 1.79 0.20 0.12 -4.27 118.68 115.41 3kiy s LEU 95 Ca 0.28 -0.89 -0.31 0.00 0.69 0.00 0.00 54.13 53.89 3kiy s LEU 95 Cb -0.07 -1.02 -0.09 0.00 -0.43 0.00 0.00 46.19 44.58 3kiy s LEU 95 CO 0.16 -0.21 1.71 -0.63 -0.29 0.00 0.00 176.35 177.10 3kiy s ILE 96 N 1.54 2.74 0.00 6.68 -1.09 -1.26 0.51 121.20 130.32 3kiy s ILE 96 Ca -0.02 0.29 0.00 0.00 -2.23 0.00 0.00 60.65 58.69 3kiy s ILE 96 Cb -0.17 -3.19 0.00 0.00 -1.58 0.00 0.00 42.46 37.53 3kiy s ILE 96 CO -0.07 0.00 0.00 0.29 -1.23 0.00 0.00 174.94 173.93 3kiy n LYS 97 N 5.35 0.00 -4.37 2.79 4.76 0.34 -3.90 118.16 123.12 3kiy n LYS 97 Ca 0.16 0.00 -0.23 0.00 -2.87 0.00 0.00 58.31 55.37 3kiy n LYS 97 Cb 0.39 -0.05 -0.11 0.00 -1.84 0.00 0.00 35.03 33.42 3kiy n LYS 97 CO 0.00 0.00 0.00 -1.83 -1.37 0.00 0.00 177.40 174.20 3kiy s GLU 98 N 0.00 1.37 -0.93 1.97 -1.05 -0.97 -4.70 118.70 114.39 3kiy s GLU 98 Ca 0.00 -1.48 -0.02 0.00 -0.15 0.00 0.00 54.97 53.32 3kiy s GLU 98 Cb 0.00 -1.49 0.24 0.00 -0.44 0.00 0.00 34.13 32.44 3kiy s GLU 98 CO 0.00 0.30 0.90 0.44 0.95 0.00 0.00 175.26 177.85 3kiy n ILE 99 N 0.16 3.42 -3.20 1.83 -0.00 -1.26 -1.02 119.36 119.28 3kiy n ILE 99 Ca -0.12 -5.24 -0.40 0.00 -0.00 0.00 0.00 62.75 56.99 3kiy n ILE 99 Cb 0.57 -2.36 -0.07 0.00 -0.00 0.00 0.00 39.64 37.78 3kiy n ILE 99 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.55 176.55 3kiy s ARG 100 N -1.59 4.12 0.00 6.28 1.70 -1.22 -4.84 118.95 123.40 3kiy s ARG 100 Ca 0.29 0.42 0.00 0.00 -0.47 0.00 0.00 55.73 55.97 3kiy s ARG 100 Cb -0.05 -3.62 0.00 0.00 -0.57 0.00 0.00 34.95 30.71 3kiy s ARG 100 CO -0.09 -0.31 0.00 0.41 -1.08 0.00 0.00 175.30 174.23