#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kx5 h GLY 2 N 0.00 -0.23 -3.57 0.23 0.00 -1.96 -3.48 103.07 94.06 1kx5 h GLY 2 Ca 0.00 0.09 0.29 0.00 0.00 0.00 0.00 47.33 47.71 1kx5 h GLY 2 CO 0.00 -0.08 -1.23 0.54 0.00 0.00 0.00 176.54 175.77 1kx5 n ARG 3 N -2.57 -3.45 0.00 4.80 1.74 -1.26 -4.47 116.66 111.45 1kx5 n ARG 3 Ca -0.03 2.80 0.00 0.00 -0.77 0.00 0.00 57.85 59.86 1kx5 n ARG 3 Cb 0.08 -3.92 0.00 0.00 -1.02 0.00 0.00 32.46 27.60 1kx5 n ARG 3 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1kx5 n GLY 4 N -4.08 0.20 0.04 -0.13 0.00 -1.26 -4.62 105.19 95.34 1kx5 n GLY 4 Ca -0.08 -0.36 0.00 0.00 0.00 0.00 0.00 46.02 45.58 1kx5 n GLY 4 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1kx5 n LYS 5 N 0.00 0.00 0.00 1.61 2.85 -1.26 -4.93 118.16 116.43 1kx5 n LYS 5 Ca 0.00 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.26 1kx5 n LYS 5 Cb 0.00 0.00 0.00 0.00 -0.65 0.00 0.00 35.03 34.38 1kx5 n LYS 5 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 1kx5 n GLY 6 N 0.00 1.08 0.00 2.58 0.00 -1.26 -4.80 105.19 102.79 1kx5 n GLY 6 Ca 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 46.02 45.74 1kx5 n GLY 6 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1kx5 n GLY 7 N 0.00 3.58 7.00 -0.02 0.00 -1.26 -5.06 105.19 109.42 1kx5 n GLY 7 Ca 0.00 -0.44 0.00 0.00 0.00 0.00 0.00 46.02 45.58 1kx5 n GLY 7 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1kx5 n LYS 8 N 0.00 0.00 0.00 1.61 4.81 -1.26 -4.91 118.16 118.41 1kx5 n LYS 8 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 1kx5 n LYS 8 Cb 0.00 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.05 1kx5 n LYS 8 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1kx5 n GLY 9 N 0.00 0.55 2.99 3.14 0.00 -1.26 -4.76 105.19 105.86 1kx5 n GLY 9 Ca 0.00 -0.81 -0.11 0.00 0.00 0.00 0.00 46.02 45.10 1kx5 n GLY 9 CO 0.00 0.00 0.00 0.48 0.00 0.00 0.00 173.32 173.80 1kx5 s LEU 10 N 0.00 1.83 0.00 0.99 0.05 -1.26 -4.82 118.68 115.47 1kx5 s LEU 10 Ca 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 54.13 54.07 1kx5 s LEU 10 Cb 0.00 0.30 0.00 0.00 -2.05 0.00 0.00 46.19 44.44 1kx5 s LEU 10 CO 0.00 -0.18 0.00 0.61 -0.55 0.00 0.00 176.35 176.23 1kx5 n GLY 11 N 2.30 2.25 3.74 -3.48 0.00 -1.26 -4.85 105.19 103.89 1kx5 n GLY 11 Ca -0.18 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.52 1kx5 n GLY 11 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1kx5 s LYS 12 N -0.41 2.00 0.02 1.61 1.02 -1.26 -4.83 119.74 117.90 1kx5 s LYS 12 Ca 0.00 1.39 -0.05 0.00 0.02 0.00 0.00 55.97 57.33 1kx5 s LYS 12 Cb 0.00 -1.85 -0.03 0.00 -0.52 0.00 0.00 37.83 35.43 1kx5 s LYS 12 CO 0.00 -1.87 0.12 0.41 -0.92 0.00 0.00 175.35 173.09 1kx5 n GLY 13 N -0.48 -0.19 1.16 -3.33 0.00 -1.26 -4.02 105.19 97.06 1kx5 n GLY 13 Ca 0.11 0.08 0.00 0.00 0.00 0.00 0.00 46.02 46.21 1kx5 n GLY 13 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1kx5 n GLY 14 N 0.29 0.76 2.29 -0.02 0.00 -1.26 -4.87 105.19 102.38 1kx5 n GLY 14 Ca 0.03 -0.37 -0.21 0.00 0.00 0.00 0.00 46.02 45.47 1kx5 n GLY 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1kx5 n ALA 15 N -1.16 1.71 -2.14 4.61 0.00 -1.26 -5.05 120.51 117.23 1kx5 n ALA 15 Ca 0.00 -3.04 -0.19 0.00 0.00 0.00 0.00 53.44 50.21 1kx5 n ALA 15 Cb 0.43 -0.91 0.01 0.00 0.00 0.00 0.00 19.45 18.99 1kx5 n ALA 15 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1kx5 s LYS 16 N -0.94 2.85 -0.46 0.00 1.02 -1.26 -5.06 119.74 115.88 1kx5 s LYS 16 Ca 0.35 -1.00 0.04 0.00 0.02 0.00 0.00 55.97 55.38 1kx5 s LYS 16 Cb 0.19 -2.68 0.24 0.00 -0.52 0.00 0.00 37.83 35.06 1kx5 s LYS 16 CO -0.13 -0.31 0.93 -2.13 -0.92 0.00 0.00 175.35 172.79 1kx5 n ARG 17 N -1.95 0.61 -3.91 1.68 3.00 -1.26 -5.14 116.66 109.69 1kx5 n ARG 17 Ca 0.06 -1.57 -0.08 0.00 -0.00 0.00 0.00 57.85 56.25 1kx5 n ARG 17 Cb 0.59 -1.20 -0.03 0.00 0.00 0.00 0.00 32.46 31.82 1kx5 n ARG 17 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.63 176.62 1kx5 s HIS 18 N 0.64 0.08 -0.41 -0.14 3.76 -1.26 -5.13 115.29 112.83 1kx5 s HIS 18 Ca 0.30 -0.52 0.04 0.00 -0.15 0.00 0.00 55.06 54.73 1kx5 s HIS 18 Cb 0.19 0.52 0.17 0.00 1.11 0.00 0.00 32.58 34.57 1kx5 s HIS 18 CO -0.19 -1.19 0.36 0.50 -0.85 0.00 0.00 174.74 173.37 1kx5 s ARG 19 N -3.73 0.84 5.51 1.40 6.06 -1.26 -5.11 118.95 122.66 1kx5 s ARG 19 Ca 0.16 -1.81 0.00 0.00 -2.50 0.00 0.00 55.73 51.58 1kx5 s ARG 19 Cb -0.04 -1.23 0.00 0.00 0.06 0.00 0.00 34.95 33.75 1kx5 s ARG 19 CO 0.09 -1.34 0.00 1.63 -2.50 0.00 0.00 175.30 173.17 1kx5 n LYS 20 N 3.14 0.00 -3.51 5.12 4.01 -1.26 -4.94 118.16 120.72 1kx5 n LYS 20 Ca 0.25 0.00 -0.19 0.00 -0.51 0.00 0.00 58.31 57.86 1kx5 n LYS 20 Cb 0.47 0.00 0.06 0.00 -0.51 0.00 0.00 35.03 35.05 1kx5 n LYS 20 CO 0.00 0.00 0.00 0.28 -1.11 0.00 0.00 177.40 176.57 1kx5 n VAL 21 N 0.00 -6.05 -1.14 -0.18 0.31 -1.26 -4.32 118.33 105.68 1kx5 n VAL 21 Ca 0.00 -0.68 0.00 0.00 -0.01 0.00 0.00 64.34 63.65 1kx5 n VAL 21 Cb 0.00 -4.82 0.00 0.00 -0.91 0.00 0.00 33.84 28.11 1kx5 n VAL 21 CO 0.00 0.00 0.00 -0.11 -1.32 0.00 0.00 176.83 175.40 1kx5 n LEU 22 N -4.02 -1.52 0.00 7.52 7.94 -1.26 -5.11 117.00 120.54 1kx5 n LEU 22 Ca -0.24 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.66 1kx5 n LEU 22 Cb 0.66 -0.76 0.00 0.00 0.53 0.00 0.00 43.42 43.85 1kx5 n LEU 22 CO 0.64 0.00 0.00 0.54 -1.11 0.00 0.00 177.39 177.46 1kx5 n ARG 23 N -0.22 0.00 0.00 1.96 5.12 -1.26 -5.09 116.66 117.17 1kx5 n ARG 23 Ca 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.92 1kx5 n ARG 23 Cb 0.00 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.30 1kx5 n ARG 23 CO 0.00 0.00 0.00 -0.25 -1.93 0.00 0.00 177.63 175.45 1kx5 n ASP 24 N 0.00 0.00 0.00 0.55 9.92 -1.26 -4.79 116.55 120.97 1kx5 n ASP 24 Ca 0.00 0.25 0.00 0.00 -0.53 0.00 0.00 54.79 54.51 1kx5 n ASP 24 Cb 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.48 1kx5 n ASP 24 CO 0.00 0.00 0.00 0.59 0.13 0.00 0.00 177.20 177.92 1kx5 n ASN 25 N -0.38 0.00 0.20 -2.24 4.13 -1.26 -1.72 115.26 113.99 1kx5 n ASN 25 Ca 0.00 0.00 0.05 0.00 1.68 0.00 0.00 54.58 56.31 1kx5 n ASN 25 Cb 0.00 0.00 0.43 0.00 -1.54 0.00 0.00 39.78 38.67 1kx5 n ASN 25 CO 0.00 0.00 0.00 -0.29 0.28 0.00 0.00 177.26 177.25 1kx5 h ILE 26 N 0.00 1.08 0.00 2.41 6.09 -1.97 0.30 117.51 125.42 1kx5 h ILE 26 Ca 0.00 -1.13 0.00 0.00 -1.37 0.00 0.00 64.86 62.36 1kx5 h ILE 26 Cb 0.00 1.63 0.00 0.00 0.47 0.00 0.00 36.82 38.92 1kx5 h ILE 26 CO 0.00 0.31 0.00 0.00 -3.07 0.00 0.00 178.15 175.39 1kx5 n GLN 27 N -3.96 0.05 0.06 2.19 1.13 -0.70 -2.18 117.38 113.97 1kx5 n GLN 27 Ca -0.02 0.20 0.13 0.00 -1.94 0.00 0.00 57.00 55.37 1kx5 n GLN 27 Cb 0.38 -1.58 0.48 0.00 0.11 0.00 0.00 30.24 29.63 1kx5 n GLN 27 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1kx5 n GLY 28 N 0.51 -1.51 3.51 1.08 0.00 0.11 -4.36 105.19 104.53 1kx5 n GLY 28 Ca 0.04 -0.04 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 1kx5 n GLY 28 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1kx5 s ILE 29 N -3.09 4.15 0.71 -0.61 -1.09 -0.92 -4.96 121.20 115.39 1kx5 s ILE 29 Ca 0.11 0.15 -0.11 0.00 -2.23 0.00 0.00 60.65 58.57 1kx5 s ILE 29 Cb 0.14 -4.71 0.01 0.00 -1.58 0.00 0.00 42.46 36.32 1kx5 s ILE 29 CO 0.51 -1.46 1.06 0.42 -1.23 0.00 0.00 174.94 174.25 1kx5 s THR 30 N 4.57 3.93 0.22 2.92 -4.23 -1.26 -4.89 115.64 116.90 1kx5 s THR 30 Ca 0.30 0.63 -0.07 0.00 -1.18 0.00 0.00 61.69 61.36 1kx5 s THR 30 Cb -0.12 -3.34 0.17 0.00 1.34 0.00 0.00 72.50 70.55 1kx5 s THR 30 CO 0.16 -0.82 1.80 0.50 -0.54 0.00 0.00 174.62 175.72 1kx5 h LYS 31 N -0.77 0.69 -0.56 3.99 3.64 -1.93 -1.66 116.57 119.96 1kx5 h LYS 31 Ca -0.44 -0.04 -0.04 0.00 -1.27 0.00 0.00 60.65 58.86 1kx5 h LYS 31 Cb 1.21 -0.15 -0.03 0.00 -0.41 0.00 0.00 32.23 32.85 1kx5 h LYS 31 CO 0.56 0.45 0.17 -1.00 -2.27 0.00 0.00 179.45 177.36 1kx5 h PRO 32 N 0.71 0.84 -0.50 1.90 0.13 -1.99 0.26 132.00 133.36 1kx5 h PRO 32 Ca 0.34 -0.16 -0.11 0.00 -0.87 0.00 0.00 66.00 65.20 1kx5 h PRO 32 Cb 0.27 -0.13 -0.02 0.00 0.13 0.00 0.00 31.00 31.25 1kx5 h PRO 32 CO -0.22 0.74 -0.14 0.00 -0.23 0.00 0.00 178.00 178.15 1kx5 h ALA 33 N 1.36 0.81 -0.48 -0.56 0.00 -1.78 -1.52 119.26 117.09 1kx5 h ALA 33 Ca 0.19 -0.36 -0.07 0.00 0.00 0.00 0.00 54.91 54.67 1kx5 h ALA 33 Cb 0.25 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 1kx5 h ALA 33 CO -0.01 0.66 0.02 0.82 0.00 0.00 0.00 179.25 180.74 1kx5 h ILE 34 N 0.84 1.26 -0.86 0.00 2.04 -0.96 -1.06 117.51 118.78 1kx5 h ILE 34 Ca 0.13 -1.04 0.01 0.00 1.00 0.00 0.00 64.86 64.96 1kx5 h ILE 34 Cb 0.69 0.98 -0.04 0.00 -0.74 0.00 0.00 36.82 37.71 1kx5 h ILE 34 CO 0.05 0.36 0.57 -0.09 0.00 0.00 0.00 178.15 179.04 1kx5 h ARG 35 N 0.70 1.13 -0.35 2.37 2.43 -0.83 0.09 114.38 119.92 1kx5 h ARG 35 Ca 0.14 -0.07 -0.01 0.00 -0.81 0.00 0.00 59.98 59.23 1kx5 h ARG 35 Cb 0.48 -0.25 -0.02 0.00 -0.42 0.00 0.00 29.97 29.76 1kx5 h ARG 35 CO 0.02 0.75 0.17 0.00 -1.51 0.00 0.00 179.97 179.40 1kx5 h ARG 36 N 1.16 0.50 -0.47 0.20 3.08 -0.86 -0.14 114.38 117.86 1kx5 h ARG 36 Ca 0.31 -0.07 0.06 0.00 0.07 0.00 0.00 59.98 60.35 1kx5 h ARG 36 Cb -0.13 -0.09 -0.05 0.00 0.08 0.00 0.00 29.97 29.78 1kx5 h ARG 36 CO -0.07 0.45 0.18 -0.07 -1.07 0.00 0.00 179.97 179.40 1kx5 h LEU 37 N 0.42 0.21 -1.15 3.04 3.38 -0.75 -1.16 115.31 119.30 1kx5 h LEU 37 Ca 0.12 0.05 -0.01 0.00 0.09 0.00 0.00 57.88 58.13 1kx5 h LEU 37 Cb 0.12 0.02 -0.04 0.00 0.09 0.00 0.00 40.66 40.85 1kx5 h LEU 37 CO -0.02 0.15 0.43 0.00 0.09 0.00 0.00 178.44 179.09 1kx5 h ALA 38 N 1.30 1.36 -0.49 1.53 0.00 -0.55 -1.14 119.26 121.27 1kx5 h ALA 38 Ca 0.22 -0.10 -0.04 0.00 0.00 0.00 0.00 54.91 54.99 1kx5 h ALA 38 Cb 0.20 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.67 1kx5 h ALA 38 CO -0.21 0.54 0.15 0.00 0.00 0.00 0.00 179.25 179.73 1kx5 h ARG 39 N 1.02 0.76 0.00 0.00 2.47 -0.39 -0.24 114.38 118.01 1kx5 h ARG 39 Ca 0.26 -0.17 -0.03 0.00 -1.26 0.00 0.00 59.98 58.78 1kx5 h ARG 39 Cb -0.01 -0.11 -0.00 0.00 -1.65 0.00 0.00 29.97 28.19 1kx5 h ARG 39 CO -0.05 0.72 -0.15 -0.09 0.56 0.00 0.00 179.97 180.96 1kx5 h ARG 40 N 0.66 0.00 -0.05 0.04 2.43 -0.82 0.13 114.38 116.77 1kx5 h ARG 40 Ca 0.16 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.33 1kx5 h ARG 40 Cb 0.28 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.83 1kx5 h ARG 40 CO -0.00 0.15 0.00 0.41 -1.51 0.00 0.00 179.97 179.02 1kx5 n GLY 41 N -0.91 -0.64 1.76 2.80 0.00 -0.43 -4.91 105.19 102.87 1kx5 n GLY 41 Ca -0.02 -0.18 0.00 0.00 0.00 0.00 0.00 46.02 45.82 1kx5 n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1kx5 n GLY 42 N 0.83 0.55 3.71 -0.02 0.00 0.03 -5.04 105.19 105.26 1kx5 n GLY 42 Ca 0.12 -0.05 -0.42 0.00 0.00 0.00 0.00 46.02 45.67 1kx5 n GLY 42 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1kx5 s VAL 43 N -2.00 4.86 -0.16 1.61 1.01 -0.23 -4.97 120.40 120.51 1kx5 s VAL 43 Ca 0.00 2.06 0.14 0.00 0.00 0.00 0.00 61.98 64.18 1kx5 s VAL 43 Cb 0.00 -4.32 -0.24 0.00 0.00 0.00 0.00 36.38 31.82 1kx5 s VAL 43 CO 0.00 0.13 0.20 1.17 0.00 0.00 0.00 175.10 176.60 1kx5 n LYS 44 N 4.09 0.67 -3.96 2.72 4.81 -1.26 -4.30 118.16 120.94 1kx5 n LYS 44 Ca 0.06 0.09 -0.14 0.00 -0.87 0.00 0.00 58.31 57.45 1kx5 n LYS 44 Cb 0.51 -1.60 -0.15 0.00 0.02 0.00 0.00 35.03 33.81 1kx5 n LYS 44 CO 0.00 0.00 0.00 0.50 1.17 0.00 0.00 177.40 179.07 1kx5 s ARG 45 N -2.52 0.19 -0.07 1.64 3.52 -1.26 -5.14 118.95 115.31 1kx5 s ARG 45 Ca -0.12 -0.02 0.03 0.00 -0.13 0.00 0.00 55.73 55.49 1kx5 s ARG 45 Cb 0.07 -0.25 0.01 0.00 -1.56 0.00 0.00 34.95 33.22 1kx5 s ARG 45 CO 0.80 -0.01 -0.15 0.42 -0.81 0.00 0.00 175.30 175.55 1kx5 s ILE 46 N 0.29 1.36 0.50 4.11 1.01 -1.26 -5.13 121.20 122.09 1kx5 s ILE 46 Ca -0.03 -0.62 -0.21 0.00 0.00 0.00 0.00 60.65 59.79 1kx5 s ILE 46 Cb -0.05 -1.22 -0.07 0.00 0.01 0.00 0.00 42.46 41.14 1kx5 s ILE 46 CO -0.01 0.40 1.16 -0.55 0.00 0.00 0.00 174.94 175.94 1kx5 s SER 47 N 0.51 5.93 0.56 3.58 0.15 -1.26 -4.92 113.70 118.25 1kx5 s SER 47 Ca -0.14 2.26 0.26 0.00 0.70 0.00 0.00 55.95 59.03 1kx5 s SER 47 Cb -0.16 -2.59 1.61 0.00 -1.71 0.00 0.00 66.02 63.17 1kx5 s SER 47 CO 0.05 -1.08 2.18 1.23 1.20 0.00 0.00 173.24 176.82 1kx5 h GLY 48 N 1.64 0.00 1.45 9.45 0.00 -2.05 -1.90 103.07 111.65 1kx5 h GLY 48 Ca -0.50 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.83 1kx5 h GLY 48 CO 0.59 0.00 -0.09 1.04 0.00 0.00 0.00 176.54 178.07 1kx5 n LEU 49 N -3.93 0.19 -0.24 3.11 4.77 -1.26 -3.95 117.00 115.69 1kx5 n LEU 49 Ca -0.03 0.24 -0.04 0.00 -0.03 0.00 0.00 56.01 56.16 1kx5 n LEU 49 Cb 0.13 -0.32 0.14 0.00 -2.33 0.00 0.00 43.42 41.03 1kx5 n LEU 49 CO 0.30 0.04 1.08 0.40 -1.33 0.00 0.00 177.39 177.88 1kx5 h ILE 50 N 0.16 1.24 -0.20 -0.08 1.08 -1.72 -2.90 117.51 115.09 1kx5 h ILE 50 Ca 0.00 -0.72 0.02 0.00 -0.39 0.00 0.00 64.86 63.78 1kx5 h ILE 50 Cb 0.40 0.33 -0.02 0.00 -3.07 0.00 0.00 36.82 34.45 1kx5 h ILE 50 CO 0.00 0.30 0.06 1.88 -0.69 0.00 0.00 178.15 179.70 1kx5 h TYR 51 N 1.06 0.11 -0.16 1.37 0.05 -1.77 0.22 116.97 117.84 1kx5 h TYR 51 Ca 0.25 0.01 -0.12 0.00 0.05 0.00 0.00 58.73 58.92 1kx5 h TYR 51 Cb 0.15 -0.02 -0.01 0.00 1.01 0.00 0.00 36.73 37.86 1kx5 h TYR 51 CO 0.01 0.05 -0.43 0.93 -1.05 0.00 0.00 178.16 177.67 1kx5 h GLU 52 N 0.15 0.38 -0.58 4.88 4.39 -1.82 -2.10 114.58 119.88 1kx5 h GLU 52 Ca 0.09 -0.20 -0.01 0.00 0.34 0.00 0.00 59.36 59.58 1kx5 h GLU 52 Cb 0.07 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 28.69 1kx5 h GLU 52 CO -0.10 0.75 0.32 1.49 -1.16 0.00 0.00 179.01 180.31 1kx5 h GLU 53 N 0.32 0.82 -0.74 2.33 4.57 -1.16 -1.81 114.58 118.90 1kx5 h GLU 53 Ca 0.02 -0.10 -0.05 0.00 -1.18 0.00 0.00 59.36 58.06 1kx5 h GLU 53 Cb 0.89 -0.16 -0.03 0.00 -0.16 0.00 0.00 28.75 29.29 1kx5 h GLU 53 CO 0.07 0.63 0.28 1.15 -1.18 0.00 0.00 179.01 179.96 1kx5 h THR 54 N 0.79 1.26 -0.58 0.32 2.02 -0.29 -1.76 112.91 114.66 1kx5 h THR 54 Ca 0.21 -0.83 0.01 0.00 0.77 0.00 0.00 66.41 66.56 1kx5 h THR 54 Cb 0.05 0.40 -0.03 0.00 -1.74 0.00 0.00 68.15 66.83 1kx5 h THR 54 CO -0.03 0.33 0.39 0.03 0.37 0.00 0.00 175.52 176.61 1kx5 h ARG 55 N 1.08 0.77 -0.52 6.66 3.08 -1.06 0.81 114.38 125.19 1kx5 h ARG 55 Ca 0.25 -0.05 -0.00 0.00 0.07 0.00 0.00 59.98 60.25 1kx5 h ARG 55 Cb 0.24 -0.17 -0.03 0.00 0.08 0.00 0.00 29.97 30.09 1kx5 h ARG 55 CO -0.02 0.51 0.32 0.78 -1.07 0.00 0.00 179.97 180.49 1kx5 h GLY 56 N 0.79 0.76 1.01 0.04 0.00 -0.81 0.09 103.07 104.94 1kx5 h GLY 56 Ca 0.21 -0.31 -0.08 0.00 0.00 0.00 0.00 47.33 47.15 1kx5 h GLY 56 CO -0.05 0.30 0.01 -2.08 0.00 0.00 0.00 176.54 174.73 1kx5 h VAL 57 N 0.70 1.26 -0.51 4.60 2.07 -1.08 -2.20 116.25 121.10 1kx5 h VAL 57 Ca 0.19 -1.05 -0.08 0.00 0.82 0.00 0.00 66.70 66.57 1kx5 h VAL 57 Cb -0.01 0.96 -0.02 0.00 -1.52 0.00 0.00 31.29 30.69 1kx5 h VAL 57 CO -0.04 0.37 -0.01 0.25 0.02 0.00 0.00 177.57 178.17 1kx5 h LEU 58 N 0.73 0.83 -0.80 2.57 5.85 -0.61 -1.49 115.31 122.39 1kx5 h LEU 58 Ca 0.14 -0.21 -0.07 0.00 0.84 0.00 0.00 57.88 58.58 1kx5 h LEU 58 Cb 0.50 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 41.28 1kx5 h LEU 58 CO 0.02 0.90 0.14 0.50 -0.34 0.00 0.00 178.44 179.66 1kx5 h LYS 59 N 0.80 1.04 -0.50 1.25 3.64 -0.77 -1.66 116.57 120.38 1kx5 h LYS 59 Ca 0.15 -0.25 -0.06 0.00 -1.27 0.00 0.00 60.65 59.22 1kx5 h LYS 59 Cb 0.49 -0.14 -0.02 0.00 -0.41 0.00 0.00 32.23 32.15 1kx5 h LYS 59 CO 0.02 0.94 0.07 0.28 -2.27 0.00 0.00 179.45 178.49 1kx5 h VAL 60 N 0.99 1.25 -0.04 2.00 2.07 -1.07 0.64 116.25 122.09 1kx5 h VAL 60 Ca 0.20 -0.95 0.01 0.00 0.82 0.00 0.00 66.70 66.78 1kx5 h VAL 60 Cb 0.38 0.91 -0.01 0.00 -1.52 0.00 0.00 31.29 31.04 1kx5 h VAL 60 CO 0.01 0.34 -0.04 0.15 0.02 0.00 0.00 177.57 178.04 1kx5 h PHE 61 N 0.70 -0.10 -0.60 1.57 3.57 -1.13 -1.56 116.94 119.39 1kx5 h PHE 61 Ca 0.15 0.01 -0.10 0.00 3.53 0.00 0.00 57.97 61.56 1kx5 h PHE 61 Cb 0.42 0.05 -0.02 0.00 2.79 0.00 0.00 35.95 39.19 1kx5 h PHE 61 CO 0.03 -0.07 -0.01 -0.07 -2.23 0.00 0.00 178.31 175.96 1kx5 h LEU 62 N -0.06 1.05 -0.56 0.59 3.38 -1.15 -1.12 115.31 117.44 1kx5 h LEU 62 Ca 0.03 -0.31 0.05 0.00 0.09 0.00 0.00 57.88 57.74 1kx5 h LEU 62 Cb 0.10 -0.28 -0.05 0.00 0.09 0.00 0.00 40.66 40.52 1kx5 h LEU 62 CO -0.07 1.10 0.28 -0.33 0.09 0.00 0.00 178.44 179.51 1kx5 h GLU 63 N 0.96 0.53 -0.16 1.13 5.08 -0.76 0.37 114.58 121.72 1kx5 h GLU 63 Ca 0.17 -0.03 -0.01 0.00 -1.00 0.00 0.00 59.36 58.48 1kx5 h GLU 63 Cb 0.57 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.70 1kx5 h GLU 63 CO 0.03 0.35 0.04 -0.91 -1.00 0.00 0.00 179.01 177.52 1kx5 h ASN 64 N 0.54 0.24 -0.22 1.42 2.35 -1.02 0.00 115.58 118.90 1kx5 h ASN 64 Ca 0.25 -0.22 -0.11 0.00 -0.55 0.00 0.00 56.30 55.67 1kx5 h ASN 64 Cb 0.16 -0.06 -0.00 0.00 0.05 0.00 0.00 38.32 38.47 1kx5 h ASN 64 CO -0.17 0.40 -0.28 0.58 -1.65 0.00 0.00 177.43 176.30 1kx5 h VAL 65 N 0.07 1.33 -0.40 2.81 2.07 -1.00 -3.13 116.25 118.00 1kx5 h VAL 65 Ca 0.05 -1.48 -0.10 0.00 0.82 0.00 0.00 66.70 66.00 1kx5 h VAL 65 Cb 0.25 1.77 -0.02 0.00 -1.52 0.00 0.00 31.29 31.77 1kx5 h VAL 65 CO -0.00 0.46 -0.15 0.40 0.02 0.00 0.00 177.57 178.30 1kx5 h ILE 66 N 0.26 1.26 -0.26 4.57 2.04 -0.26 -1.20 117.51 123.92 1kx5 h ILE 66 Ca 0.03 -1.20 0.05 0.00 1.00 0.00 0.00 64.86 64.74 1kx5 h ILE 66 Cb 0.85 1.11 -0.04 0.00 -0.74 0.00 0.00 36.82 38.00 1kx5 h ILE 66 CO 0.07 0.40 -0.02 -0.09 0.00 0.00 0.00 178.15 178.51 1kx5 h ARG 67 N 0.65 0.05 -0.42 2.37 2.43 -1.02 0.66 114.38 119.10 1kx5 h ARG 67 Ca 0.11 -0.00 -0.13 0.00 -0.81 0.00 0.00 59.98 59.14 1kx5 h ARG 67 Cb 0.62 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 30.14 1kx5 h ARG 67 CO 0.04 0.04 -0.25 -0.44 -1.51 0.00 0.00 179.97 177.84 1kx5 h ASP 68 N 0.06 0.90 -0.58 -3.80 5.19 -1.43 -1.67 116.42 115.09 1kx5 h ASP 68 Ca 0.13 -0.35 -0.01 0.00 -0.62 0.00 0.00 57.03 56.18 1kx5 h ASP 68 Cb 0.17 -0.25 -0.03 0.00 0.18 0.00 0.00 39.33 39.41 1kx5 h ASP 68 CO -0.23 1.11 0.34 0.00 -3.12 0.00 0.00 179.24 177.33 1kx5 h ALA 69 N 0.95 0.74 -0.04 3.45 0.00 -0.71 -1.36 119.26 122.30 1kx5 h ALA 69 Ca 0.09 -0.08 -0.06 0.00 0.00 0.00 0.00 54.91 54.86 1kx5 h ALA 69 Cb 0.80 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.35 1kx5 h ALA 69 CO 0.07 0.23 -0.28 0.28 0.00 0.00 0.00 179.25 179.55 1kx5 h VAL 70 N 0.78 1.22 -0.57 0.00 2.07 -0.70 -0.38 116.25 118.67 1kx5 h VAL 70 Ca 0.21 -1.03 -0.08 0.00 0.82 0.00 0.00 66.70 66.61 1kx5 h VAL 70 Cb 0.00 1.50 -0.02 0.00 -1.52 0.00 0.00 31.29 31.25 1kx5 h VAL 70 CO -0.04 0.30 0.02 0.74 0.02 0.00 0.00 177.57 178.61 1kx5 h THR 71 N 0.06 1.26 -0.40 2.57 2.02 -0.52 -0.00 112.91 117.90 1kx5 h THR 71 Ca 0.01 -1.08 -0.15 0.00 0.77 0.00 0.00 66.41 65.95 1kx5 h THR 71 Cb 0.53 0.79 -0.01 0.00 -1.74 0.00 0.00 68.15 67.72 1kx5 h THR 71 CO 0.04 0.39 -0.35 1.88 0.37 0.00 0.00 175.52 177.85 1kx5 h TYR 72 N 0.90 1.12 -0.36 3.16 -1.99 -0.68 -2.11 116.97 117.00 1kx5 h TYR 72 Ca 0.17 -0.32 0.02 0.00 2.00 0.00 0.00 58.73 60.60 1kx5 h TYR 72 Cb 0.50 -0.24 -0.03 0.00 2.00 0.00 0.00 36.73 38.96 1kx5 h TYR 72 CO 0.03 1.15 0.20 1.15 -0.00 0.00 0.00 178.16 180.69 1kx5 h THR 73 N 0.78 1.02 -0.46 -2.88 2.02 -0.56 -2.18 112.91 110.65 1kx5 h THR 73 Ca 0.07 -0.14 -0.11 0.00 0.77 0.00 0.00 66.41 67.00 1kx5 h THR 73 Cb 0.94 0.57 -0.02 0.00 -1.74 0.00 0.00 68.15 67.90 1kx5 h THR 73 CO 0.09 0.08 -0.15 -0.33 0.37 0.00 0.00 175.52 175.58 1kx5 h GLU 74 N 0.41 0.86 -0.17 6.66 5.08 -1.01 -1.36 114.58 125.05 1kx5 h GLU 74 Ca 0.15 -0.32 -0.02 0.00 -1.00 0.00 0.00 59.36 58.17 1kx5 h GLU 74 Cb 0.03 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.21 1kx5 h GLU 74 CO -0.08 0.95 0.01 1.25 -1.00 0.00 0.00 179.01 180.14 1kx5 h HIS 75 N 0.76 0.24 -0.00 4.33 2.76 -1.08 0.06 115.15 122.22 1kx5 h HIS 75 Ca 0.12 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.28 1kx5 h HIS 75 Cb 0.67 -0.08 0.00 0.00 1.55 0.00 0.00 27.41 29.55 1kx5 h HIS 75 CO 0.04 0.25 -0.04 0.00 -1.30 0.00 0.00 177.93 176.88 1kx5 n ALA 76 N -2.50 2.65 -2.37 5.26 0.00 -0.85 -4.91 120.51 117.80 1kx5 n ALA 76 Ca -0.00 -0.23 -0.17 0.00 0.00 0.00 0.00 53.44 53.04 1kx5 n ALA 76 Cb 0.16 -1.42 -0.00 0.00 0.00 0.00 0.00 19.45 18.19 1kx5 n ALA 76 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1kx5 n LYS 77 N -0.96 -1.57 -3.77 0.00 5.02 0.01 -5.00 118.16 111.88 1kx5 n LYS 77 Ca 0.18 0.80 -0.20 0.00 -2.02 0.00 0.00 58.31 57.06 1kx5 n LYS 77 Cb 0.22 -5.23 -0.02 0.00 -0.02 0.00 0.00 35.03 29.98 1kx5 n LYS 77 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 1kx5 s ARG 78 N -4.89 3.11 0.00 1.97 0.52 -0.55 -5.01 118.95 114.10 1kx5 s ARG 78 Ca 0.02 -1.00 0.07 0.00 -0.52 0.00 0.00 55.73 54.31 1kx5 s ARG 78 Cb -0.01 -2.74 0.03 0.00 0.52 0.00 0.00 34.95 32.76 1kx5 s ARG 78 CO 0.03 0.22 0.65 1.63 0.02 0.00 0.00 175.30 177.86 1kx5 n LYS 79 N -1.46 0.97 -4.36 3.54 5.02 -1.26 -4.48 118.16 116.13 1kx5 n LYS 79 Ca -0.04 -0.77 -0.33 0.00 -2.02 0.00 0.00 58.31 55.15 1kx5 n LYS 79 Cb 0.58 -1.08 -0.16 0.00 -0.02 0.00 0.00 35.03 34.35 1kx5 n LYS 79 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 1kx5 s THR 80 N -0.83 2.42 -0.15 -0.18 2.01 -1.26 -5.09 115.64 112.55 1kx5 s THR 80 Ca 0.08 -0.84 -0.29 0.00 0.31 0.00 0.00 61.69 60.94 1kx5 s THR 80 Cb 0.06 -2.02 -0.01 0.00 0.01 0.00 0.00 72.50 70.54 1kx5 s THR 80 CO 0.13 0.52 1.16 -0.69 -0.69 0.00 0.00 174.62 175.05 1kx5 s VAL 81 N 1.04 4.44 0.35 3.82 1.01 -1.26 -4.95 120.40 124.85 1kx5 s VAL 81 Ca -0.01 1.74 0.04 0.00 0.00 0.00 0.00 61.98 63.74 1kx5 s VAL 81 Cb -0.14 -4.12 -0.01 0.00 0.00 0.00 0.00 36.38 32.10 1kx5 s VAL 81 CO -0.05 -0.10 0.51 0.42 0.00 0.00 0.00 175.10 175.88 1kx5 s THR 82 N 2.99 4.35 0.27 3.92 -4.23 -1.26 -5.00 115.64 116.69 1kx5 s THR 82 Ca 0.51 -0.81 -0.04 0.00 -1.18 0.00 0.00 61.69 60.17 1kx5 s THR 82 Cb -0.20 -3.55 0.24 0.00 1.34 0.00 0.00 72.50 70.34 1kx5 s THR 82 CO 0.14 -0.27 1.93 0.00 -0.54 0.00 0.00 174.62 175.88 1kx5 h ALA 83 N 0.80 1.31 -0.91 3.99 0.00 -1.95 -1.72 119.26 120.77 1kx5 h ALA 83 Ca -0.47 -0.09 -0.01 0.00 0.00 0.00 0.00 54.91 54.34 1kx5 h ALA 83 Cb 1.25 -0.35 -0.04 0.00 0.00 0.00 0.00 17.79 18.64 1kx5 h ALA 83 CO 0.56 0.61 0.55 0.52 0.00 0.00 0.00 179.25 181.48 1kx5 h MET 84 N 1.20 1.25 -0.74 0.00 2.86 -1.93 0.18 114.93 117.74 1kx5 h MET 84 Ca 0.32 -0.12 0.06 0.00 -2.06 0.00 0.00 59.70 57.90 1kx5 h MET 84 Cb -0.08 -0.26 -0.06 0.00 0.06 0.00 0.00 31.60 31.27 1kx5 h MET 84 CO -0.06 0.88 0.43 -0.44 1.06 0.00 0.00 176.91 178.77 1kx5 h ASP 85 N 1.26 0.65 -0.30 1.22 3.32 -1.67 0.19 116.42 121.09 1kx5 h ASP 85 Ca 0.33 0.03 -0.08 0.00 0.02 0.00 0.00 57.03 57.32 1kx5 h ASP 85 Cb -0.04 -0.11 -0.01 0.00 0.22 0.00 0.00 39.33 39.39 1kx5 h ASP 85 CO -0.06 0.42 -0.13 0.58 -1.72 0.00 0.00 179.24 178.33 1kx5 h VAL 86 N 0.79 1.29 -0.92 -1.35 2.07 -0.82 -1.68 116.25 115.64 1kx5 h VAL 86 Ca 0.33 -1.22 0.03 0.00 0.82 0.00 0.00 66.70 66.65 1kx5 h VAL 86 Cb 0.18 1.46 -0.05 0.00 -1.52 0.00 0.00 31.29 31.36 1kx5 h VAL 86 CO -0.18 0.39 0.60 0.58 0.02 0.00 0.00 177.57 178.98 1kx5 h VAL 87 N 0.37 1.17 -0.27 2.57 2.07 -0.10 0.51 116.25 122.58 1kx5 h VAL 87 Ca 0.07 -0.40 -0.17 0.00 0.82 0.00 0.00 66.70 67.01 1kx5 h VAL 87 Cb 0.65 -0.10 -0.00 0.00 -1.52 0.00 0.00 31.29 30.31 1kx5 h VAL 87 CO 0.04 0.21 -0.53 1.88 0.02 0.00 0.00 177.57 179.20 1kx5 h TYR 88 N 1.17 0.98 -0.40 1.57 0.99 -0.60 -1.53 116.97 119.14 1kx5 h TYR 88 Ca 0.36 -0.34 -0.03 0.00 2.00 0.00 0.00 58.73 60.72 1kx5 h TYR 88 Cb -0.03 -0.19 -0.02 0.00 1.00 0.00 0.00 36.73 37.50 1kx5 h TYR 88 CO -0.01 1.14 0.15 0.00 -0.00 0.00 0.00 178.16 179.44 1kx5 h ALA 89 N 0.79 0.52 -0.61 3.88 0.00 -0.94 -2.37 119.26 120.55 1kx5 h ALA 89 Ca 0.02 -0.15 -0.02 0.00 0.00 0.00 0.00 54.91 54.76 1kx5 h ALA 89 Cb 1.11 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 18.72 1kx5 h ALA 89 CO 0.11 0.14 0.28 -0.07 0.00 0.00 0.00 179.25 179.71 1kx5 h LEU 90 N 0.50 0.80 -0.55 0.00 3.38 -0.79 -2.60 115.31 116.05 1kx5 h LEU 90 Ca 0.13 -0.14 -0.01 0.00 0.09 0.00 0.00 57.88 57.95 1kx5 h LEU 90 Cb 0.21 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 40.72 1kx5 h LEU 90 CO -0.01 0.71 0.30 0.50 0.09 0.00 0.00 178.44 180.04 1kx5 h LYS 91 N 0.83 0.76 0.00 1.13 3.64 -1.14 0.13 116.57 121.92 1kx5 h LYS 91 Ca 0.21 -0.09 0.00 0.00 -1.27 0.00 0.00 60.65 59.50 1kx5 h LYS 91 Cb 0.13 -0.15 0.00 0.00 -0.41 0.00 0.00 32.23 31.80 1kx5 h LYS 91 CO -0.02 0.58 0.00 0.07 -2.27 0.00 0.00 179.45 177.81 1kx5 h ARG 92 N 0.73 0.00 -0.31 1.90 0.11 -1.31 -1.41 114.38 114.09 1kx5 h ARG 92 Ca 0.19 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.27 1kx5 h ARG 92 Cb 0.04 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.12 1kx5 h ARG 92 CO -0.03 0.00 0.00 1.04 0.10 0.00 0.00 179.97 181.08 1kx5 n GLN 93 N -2.72 1.90 -1.86 0.08 1.13 -0.82 -4.91 117.38 110.18 1kx5 n GLN 93 Ca 0.02 -1.38 -0.05 0.00 -1.94 0.00 0.00 57.00 53.65 1kx5 n GLN 93 Cb 0.30 -1.36 -0.01 0.00 0.11 0.00 0.00 30.24 29.28 1kx5 n GLN 93 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1kx5 n GLY 94 N 1.17 0.31 2.58 1.08 0.00 -0.53 -4.96 105.19 104.84 1kx5 n GLY 94 Ca 0.15 -0.72 -0.17 0.00 0.00 0.00 0.00 46.02 45.28 1kx5 n GLY 94 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1kx5 n ARG 95 N -1.82 2.17 -1.58 1.61 1.74 0.39 -5.01 116.66 114.15 1kx5 n ARG 95 Ca -0.06 -3.81 -0.56 0.00 -0.77 0.00 0.00 57.85 52.65 1kx5 n ARG 95 Cb 0.45 -1.69 -0.07 0.00 -1.02 0.00 0.00 32.46 30.12 1kx5 n ARG 95 CO 0.00 0.00 0.00 2.41 -1.52 0.00 0.00 177.63 178.52 1kx5 n THR 96 N -0.25 0.03 -5.19 0.55 -1.04 -1.25 -4.43 114.28 102.69 1kx5 n THR 96 Ca 0.22 -0.00 -0.32 0.00 -2.04 0.00 0.00 64.05 61.91 1kx5 n THR 96 Cb 0.75 -0.51 -0.17 0.00 -1.82 0.00 0.00 70.33 68.59 1kx5 n THR 96 CO 0.00 0.00 0.00 -0.22 -0.64 0.00 0.00 175.07 174.21 1kx5 s LEU 97 N 0.73 2.15 0.02 -4.42 2.96 -1.26 -4.98 118.68 113.87 1kx5 s LEU 97 Ca 0.90 -0.52 0.00 0.00 -0.22 0.00 0.00 54.13 54.29 1kx5 s LEU 97 Cb -1.13 -1.42 -0.04 0.00 0.50 0.00 0.00 46.19 44.10 1kx5 s LEU 97 CO 0.55 0.19 0.12 -0.31 -1.32 0.00 0.00 176.35 175.57 1kx5 s TYR 98 N 0.18 3.34 0.00 5.38 2.02 -1.26 -4.61 117.35 122.40 1kx5 s TYR 98 Ca -0.14 0.21 0.00 0.00 -0.37 0.00 0.00 57.07 56.77 1kx5 s TYR 98 Cb -0.17 -1.73 0.00 0.00 -0.40 0.00 0.00 41.96 39.66 1kx5 s TYR 98 CO 0.07 0.57 0.00 0.41 -1.57 0.00 0.00 175.55 175.03 1kx5 n GLY 99 N 0.85 1.77 0.70 0.71 0.00 -1.26 -5.00 105.19 102.96 1kx5 n GLY 99 Ca -0.10 0.00 0.06 0.00 0.00 0.00 0.00 46.02 45.97 1kx5 n GLY 99 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1kx5 n PHE 100 N -0.30 0.02 -0.39 1.61 3.01 -1.26 -4.75 117.46 115.40 1kx5 n PHE 100 Ca 0.00 -1.41 0.09 0.00 1.01 0.00 0.00 57.45 57.14 1kx5 n PHE 100 Cb 0.00 -0.24 0.33 0.00 -0.01 0.00 0.00 39.48 39.56 1kx5 n PHE 100 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1kx5 n GLY 101 N -0.96 2.46 0.00 1.37 0.00 -1.26 -4.51 105.19 102.29 1kx5 n GLY 101 Ca 0.18 -0.78 0.01 0.00 0.00 0.00 0.00 46.02 45.43 1kx5 n GLY 101 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93