#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kx5 n GLY 2 N 0.00 0.19 3.28 0.46 0.00 -1.26 -5.14 105.19 102.72 1kx5 n GLY 2 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.75 1kx5 n GLY 2 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1kx5 s ARG 3 N 0.00 1.47 0.00 1.61 1.70 -1.26 -5.00 118.95 117.46 1kx5 s ARG 3 Ca 0.00 -1.02 0.00 0.00 -0.47 0.00 0.00 55.73 54.24 1kx5 s ARG 3 Cb 0.00 -1.63 0.00 0.00 -0.57 0.00 0.00 34.95 32.75 1kx5 s ARG 3 CO 0.00 0.41 0.00 0.41 -1.08 0.00 0.00 175.30 175.04 1kx5 n GLY 4 N 1.72 -1.47 0.00 3.88 0.00 -1.26 -5.08 105.19 102.98 1kx5 n GLY 4 Ca -0.17 0.55 0.00 0.00 0.00 0.00 0.00 46.02 46.40 1kx5 n GLY 4 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1kx5 n LYS 5 N 0.00 0.00 0.00 1.61 4.81 -1.26 -4.97 118.16 118.34 1kx5 n LYS 5 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 1kx5 n LYS 5 Cb 0.00 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.05 1kx5 n LYS 5 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1kx5 n GLY 6 N -0.21 0.89 5.31 3.14 0.00 -1.26 -4.98 105.19 108.07 1kx5 n GLY 6 Ca 0.00 -1.21 0.00 0.00 0.00 0.00 0.00 46.02 44.81 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 1.13 0.35 -0.02 0.00 -1.26 -3.34 105.19 102.05 1kx5 n GLY 7 Ca 0.00 0.28 0.03 0.00 0.00 0.00 0.00 46.02 46.33 1kx5 n GLY 7 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1kx5 n LYS 8 N 0.00 1.43 0.00 1.61 4.76 -1.26 -4.96 118.16 119.74 1kx5 n LYS 8 Ca 0.00 -0.66 0.00 0.00 -2.87 0.00 0.00 58.31 54.78 1kx5 n LYS 8 Cb 0.00 -1.15 0.00 0.00 -1.84 0.00 0.00 35.03 32.04 1kx5 n LYS 8 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 1kx5 n GLY 9 N 0.79 1.22 3.41 0.72 0.00 -1.21 -5.07 105.19 105.05 1kx5 n GLY 9 Ca 0.06 -0.59 -0.22 0.00 0.00 0.00 0.00 46.02 45.27 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 1.86 0.00 0.99 0.05 -1.26 -4.21 118.68 116.11 1kx5 s LEU 10 Ca 0.00 -1.63 0.00 0.00 0.05 0.00 0.00 54.13 52.55 1kx5 s LEU 10 Cb 0.00 0.08 0.00 0.00 -2.05 0.00 0.00 46.19 44.22 1kx5 s LEU 10 CO 0.00 -0.92 0.00 0.61 -0.55 0.00 0.00 176.35 175.49 1kx5 n GLY 11 N -0.74 3.82 0.00 -3.48 0.00 -1.26 -4.75 105.19 98.77 1kx5 n GLY 11 Ca -0.01 -1.20 0.00 0.00 0.00 0.00 0.00 46.02 44.80 1kx5 n GLY 11 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1kx5 n LYS 12 N -1.52 0.00 0.00 1.61 4.76 -1.26 -4.43 118.16 117.31 1kx5 n LYS 12 Ca 0.00 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 1kx5 n LYS 12 Cb 0.00 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.19 1kx5 n LYS 12 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 1kx5 n GLY 13 N 2.91 0.56 1.76 0.72 0.00 -1.26 -4.98 105.19 104.91 1kx5 n GLY 13 Ca 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 46.02 45.95 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 0.00 2.73 2.73 -0.02 0.00 -1.26 -4.77 105.19 104.61 1kx5 n GLY 14 Ca 0.00 -0.61 -0.01 0.00 0.00 0.00 0.00 46.02 45.40 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 2.02 -3.41 -0.51 4.61 0.00 -1.26 -5.01 120.51 116.95 1kx5 n ALA 15 Ca 0.22 0.84 0.00 0.00 0.00 0.00 0.00 53.44 54.50 1kx5 n ALA 15 Cb 0.71 -1.70 0.00 0.00 0.00 0.00 0.00 19.45 18.46 1kx5 n ALA 15 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 1kx5 n LYS 16 N 0.97 0.11 -3.78 0.00 4.81 -1.26 -5.11 118.16 113.90 1kx5 n LYS 16 Ca -0.08 0.00 -0.36 0.00 -0.87 0.00 0.00 58.31 56.99 1kx5 n LYS 16 Cb 0.16 -0.01 -0.12 0.00 0.02 0.00 0.00 35.03 35.08 1kx5 n LYS 16 CO 0.00 0.00 0.00 1.03 1.17 0.00 0.00 177.40 179.60 1kx5 s ARG 17 N 0.00 3.77 0.00 1.64 3.00 -1.26 -4.95 118.95 121.14 1kx5 s ARG 17 Ca 0.00 -0.42 0.00 0.00 0.00 0.00 0.00 55.73 55.31 1kx5 s ARG 17 Cb 0.00 -3.36 0.00 0.00 0.00 0.00 0.00 34.95 31.59 1kx5 s ARG 17 CO 0.00 -0.10 0.00 1.58 0.00 0.00 0.00 175.30 176.78 1kx5 n HIS 18 N 4.67 0.00 -0.85 -0.53 -0.00 -1.26 -5.01 115.22 112.24 1kx5 n HIS 18 Ca -0.16 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.02 1kx5 n HIS 18 Cb 0.52 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.39 1kx5 n HIS 18 CO 0.00 0.00 0.00 0.54 0.46 0.00 0.00 176.34 177.34 1kx5 n ARG 19 N 0.00 0.00 -1.90 1.57 1.74 -1.26 -5.10 116.66 111.71 1kx5 n ARG 19 Ca 0.00 0.28 -0.31 0.00 -0.77 0.00 0.00 57.85 57.06 1kx5 n ARG 19 Cb 0.00 -0.85 0.02 0.00 -1.02 0.00 0.00 32.46 30.61 1kx5 n ARG 19 CO 0.00 0.00 0.00 0.21 -1.52 0.00 0.00 177.63 176.32 1kx5 s LYS 20 N -0.99 3.42 0.20 5.56 2.20 -1.26 -4.98 119.74 123.89 1kx5 s LYS 20 Ca 0.00 0.66 -0.31 0.00 -0.36 0.00 0.00 55.97 55.96 1kx5 s LYS 20 Cb 0.00 -2.08 -0.10 0.00 -1.51 0.00 0.00 37.83 34.14 1kx5 s LYS 20 CO 0.00 -0.67 1.50 0.08 -0.36 0.00 0.00 175.35 175.91 1kx5 s VAL 21 N -3.21 2.66 -0.27 4.02 1.01 -1.26 -4.98 120.40 118.38 1kx5 s VAL 21 Ca 0.55 0.51 -0.14 0.00 0.00 0.00 0.00 61.98 62.90 1kx5 s VAL 21 Cb -0.11 -3.32 -0.04 0.00 0.00 0.00 0.00 36.38 32.91 1kx5 s VAL 21 CO 0.53 0.06 0.33 -0.76 0.00 0.00 0.00 175.10 175.26 1kx5 s LEU 22 N 0.46 4.04 0.01 3.92 1.43 -1.26 -5.06 118.68 122.22 1kx5 s LEU 22 Ca 0.65 0.22 -0.18 0.00 -1.03 0.00 0.00 54.13 53.79 1kx5 s LEU 22 Cb -0.43 -2.35 0.03 0.00 0.03 0.00 0.00 46.19 43.48 1kx5 s LEU 22 CO 0.37 -0.15 0.40 0.00 0.23 0.00 0.00 176.35 177.20 1kx5 s ARG 23 N 1.97 0.84 -1.99 1.70 1.70 -1.26 -4.94 118.95 116.96 1kx5 s ARG 23 Ca 0.13 -0.23 0.00 0.00 -0.47 0.00 0.00 55.73 55.16 1kx5 s ARG 23 Cb -0.16 0.38 0.00 0.00 -0.57 0.00 0.00 34.95 34.60 1kx5 s ARG 23 CO 0.10 -0.26 0.00 -3.47 -1.08 0.00 0.00 175.30 170.59 1kx5 n ASP 24 N 0.84 -5.69 0.03 -2.89 2.03 -1.26 -4.88 116.55 104.73 1kx5 n ASP 24 Ca -0.20 0.25 0.08 0.00 0.52 0.00 0.00 54.79 55.45 1kx5 n ASP 24 Cb 0.58 -4.87 0.36 0.00 -0.72 0.00 0.00 41.12 36.46 1kx5 n ASP 24 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 1kx5 n ASN 25 N -1.69 0.17 0.28 1.67 3.02 -1.26 -1.97 115.26 115.48 1kx5 n ASN 25 Ca -0.23 0.54 0.14 0.00 -0.03 0.00 0.00 54.58 55.00 1kx5 n ASN 25 Cb 0.69 -0.58 0.80 0.00 -0.61 0.00 0.00 39.78 40.08 1kx5 n ASN 25 CO 0.00 0.00 0.00 -0.29 -2.62 0.00 0.00 177.26 174.35 1kx5 h ILE 26 N 0.00 0.52 0.00 2.41 6.09 -1.97 0.11 117.51 124.67 1kx5 h ILE 26 Ca 0.00 -0.35 0.00 0.00 -1.37 0.00 0.00 64.86 63.14 1kx5 h ILE 26 Cb 0.28 1.23 0.00 0.00 0.47 0.00 0.00 36.82 38.80 1kx5 h ILE 26 CO 0.00 0.08 0.00 0.00 -3.07 0.00 0.00 178.15 175.16 1kx5 n GLN 27 N -3.67 0.02 0.16 2.19 1.13 -0.83 -1.55 117.38 114.83 1kx5 n GLN 27 Ca -0.02 0.19 0.13 0.00 -1.94 0.00 0.00 57.00 55.36 1kx5 n GLN 27 Cb 0.19 -1.54 0.50 0.00 0.11 0.00 0.00 30.24 29.50 1kx5 n GLN 27 CO 0.00 0.00 0.00 0.78 -1.44 0.00 0.00 177.06 176.40 1kx5 h GLY 28 N 3.22 0.00 -7.34 1.08 0.00 -0.96 -3.33 103.07 95.74 1kx5 h GLY 28 Ca 0.00 0.00 -0.66 0.00 0.00 0.00 0.00 47.33 46.67 1kx5 h GLY 28 CO 0.00 0.00 1.03 -0.42 0.00 0.00 0.00 176.54 177.15 1kx5 s ILE 29 N -3.34 4.46 0.80 2.60 -1.09 -0.60 -5.00 121.20 119.03 1kx5 s ILE 29 Ca 0.05 -1.26 -0.11 0.00 -2.23 0.00 0.00 60.65 57.09 1kx5 s ILE 29 Cb 0.10 -4.86 0.07 0.00 -1.58 0.00 0.00 42.46 36.18 1kx5 s ILE 29 CO 0.48 -1.64 1.10 0.42 -1.23 0.00 0.00 174.94 174.06 1kx5 s THR 30 N 3.47 3.09 0.16 2.92 -4.23 -1.25 -4.85 115.64 114.94 1kx5 s THR 30 Ca 0.36 0.35 -0.15 0.00 -1.18 0.00 0.00 61.69 61.07 1kx5 s THR 30 Cb -0.04 -3.08 0.03 0.00 1.34 0.00 0.00 72.50 70.75 1kx5 s THR 30 CO -0.09 -0.46 1.77 0.50 -0.54 0.00 0.00 174.62 175.80 1kx5 h LYS 31 N -1.10 0.35 -0.99 3.99 3.64 -1.94 -0.92 116.57 119.60 1kx5 h LYS 31 Ca -0.47 -0.02 0.02 0.00 -1.27 0.00 0.00 60.65 58.91 1kx5 h LYS 31 Cb 1.27 -0.08 -0.05 0.00 -0.41 0.00 0.00 32.23 32.96 1kx5 h LYS 31 CO 0.59 0.23 0.65 -1.35 -2.27 0.00 0.00 179.45 177.30 1kx5 h PRO 32 N 0.36 1.27 -0.26 1.90 0.11 -1.99 0.87 132.00 134.26 1kx5 h PRO 32 Ca 0.18 -0.08 -0.03 0.00 0.11 0.00 0.00 66.00 66.18 1kx5 h PRO 32 Cb 0.12 -0.29 -0.01 0.00 0.11 0.00 0.00 31.00 30.93 1kx5 h PRO 32 CO -0.15 0.84 0.05 0.00 -0.21 0.00 0.00 178.00 178.53 1kx5 h ALA 33 N 1.38 0.34 -0.67 -0.75 0.00 -1.79 -0.62 119.26 117.15 1kx5 h ALA 33 Ca 0.37 -0.18 -0.06 0.00 0.00 0.00 0.00 54.91 55.05 1kx5 h ALA 33 Cb -0.10 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.57 1kx5 h ALA 33 CO -0.10 0.02 0.20 0.82 0.00 0.00 0.00 179.25 180.19 1kx5 h ILE 34 N 0.24 1.25 -0.57 0.00 2.04 -0.86 -0.94 117.51 118.66 1kx5 h ILE 34 Ca 0.08 -0.87 -0.00 0.00 1.00 0.00 0.00 64.86 65.06 1kx5 h ILE 34 Cb 0.32 0.52 -0.03 0.00 -0.74 0.00 0.00 36.82 36.90 1kx5 h ILE 34 CO 0.00 0.34 0.36 -0.09 0.00 0.00 0.00 178.15 178.76 1kx5 h ARG 35 N 1.00 0.77 -0.49 2.37 2.43 -0.66 -0.52 114.38 119.28 1kx5 h ARG 35 Ca 0.22 -0.06 -0.01 0.00 -0.81 0.00 0.00 59.98 59.32 1kx5 h ARG 35 Cb 0.30 -0.16 -0.02 0.00 -0.42 0.00 0.00 29.97 29.66 1kx5 h ARG 35 CO -0.01 0.54 0.28 0.00 -1.51 0.00 0.00 179.97 179.27 1kx5 h ARG 36 N 0.77 0.68 -0.85 0.20 3.08 -0.46 0.18 114.38 117.98 1kx5 h ARG 36 Ca 0.21 -0.07 0.00 0.00 0.07 0.00 0.00 59.98 60.18 1kx5 h ARG 36 Cb -0.04 -0.14 -0.04 0.00 0.08 0.00 0.00 29.97 29.83 1kx5 h ARG 36 CO -0.04 0.52 0.53 -0.07 -1.07 0.00 0.00 179.97 179.84 1kx5 h LEU 37 N 0.66 1.00 -0.74 3.04 3.38 -0.95 -1.56 115.31 120.14 1kx5 h LEU 37 Ca 0.18 -0.05 -0.07 0.00 0.09 0.00 0.00 57.88 58.03 1kx5 h LEU 37 Cb 0.03 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.50 1kx5 h LEU 37 CO -0.03 0.75 0.20 0.00 0.09 0.00 0.00 178.44 179.45 1kx5 h ALA 38 N 1.29 0.97 -0.25 1.53 0.00 -0.67 -0.94 119.26 121.18 1kx5 h ALA 38 Ca 0.31 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 54.97 1kx5 h ALA 38 Cb -0.09 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.41 1kx5 h ALA 38 CO -0.06 0.67 0.15 0.00 0.00 0.00 0.00 179.25 180.01 1kx5 h ARG 39 N 1.10 0.35 0.00 0.00 2.47 -0.55 -0.26 114.38 117.48 1kx5 h ARG 39 Ca 0.23 -0.03 -0.02 0.00 -1.26 0.00 0.00 59.98 58.90 1kx5 h ARG 39 Cb 0.35 -0.07 -0.00 0.00 -1.65 0.00 0.00 29.97 28.60 1kx5 h ARG 39 CO -0.00 0.29 -0.09 -0.09 0.56 0.00 0.00 179.97 180.63 1kx5 h ARG 40 N 0.31 0.00 0.00 0.04 2.43 -1.09 0.24 114.38 116.31 1kx5 h ARG 40 Ca 0.09 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.26 1kx5 h ARG 40 Cb 0.03 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.58 1kx5 h ARG 40 CO -0.02 0.09 0.00 0.41 -1.51 0.00 0.00 179.97 178.94 1kx5 n GLY 41 N -1.28 -0.91 1.89 2.80 0.00 -0.38 -4.91 105.19 102.41 1kx5 n GLY 41 Ca -0.03 -0.14 0.00 0.00 0.00 0.00 0.00 46.02 45.85 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 0.73 0.44 3.72 -0.02 0.00 0.85 -5.03 105.19 105.88 1kx5 n GLY 42 Ca 0.17 -0.76 -0.39 0.00 0.00 0.00 0.00 46.02 45.04 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 5.07 -0.11 1.61 1.01 -0.23 -4.98 120.40 120.78 1kx5 s VAL 43 Ca 0.00 1.36 0.19 0.00 0.00 0.00 0.00 61.98 63.53 1kx5 s VAL 43 Cb 0.00 -4.00 -0.28 0.00 0.00 0.00 0.00 36.38 32.09 1kx5 s VAL 43 CO 0.00 0.27 0.27 1.17 0.00 0.00 0.00 175.10 176.80 1kx5 n LYS 44 N 3.74 0.72 -3.83 2.72 4.81 -1.26 -4.21 118.16 120.86 1kx5 n LYS 44 Ca -0.02 -0.10 -0.12 0.00 -0.87 0.00 0.00 58.31 57.19 1kx5 n LYS 44 Cb 0.51 -1.50 -0.13 0.00 0.02 0.00 0.00 35.03 33.93 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 -2.97 0.13 -0.05 1.64 3.52 -1.26 -5.13 118.95 114.82 1kx5 s ARG 45 Ca -0.09 0.16 0.01 0.00 -0.13 0.00 0.00 55.73 55.68 1kx5 s ARG 45 Cb 0.10 0.06 0.02 0.00 -1.56 0.00 0.00 34.95 33.56 1kx5 s ARG 45 CO 0.84 -0.02 -0.05 0.42 -0.81 0.00 0.00 175.30 175.68 1kx5 s ILE 46 N 0.08 0.57 0.50 4.11 1.01 -1.26 -5.14 121.20 121.08 1kx5 s ILE 46 Ca -0.00 -0.14 -0.20 0.00 0.00 0.00 0.00 60.65 60.31 1kx5 s ILE 46 Cb -0.01 -0.60 -0.08 0.00 0.01 0.00 0.00 42.46 41.78 1kx5 s ILE 46 CO 0.00 0.24 1.07 -0.55 0.00 0.00 0.00 174.94 175.70 1kx5 s SER 47 N 0.96 6.15 0.56 3.58 0.15 -1.26 -4.93 113.70 118.91 1kx5 s SER 47 Ca -0.10 2.01 0.25 0.00 0.70 0.00 0.00 55.95 58.82 1kx5 s SER 47 Cb -0.14 -2.57 1.49 0.00 -1.71 0.00 0.00 66.02 63.09 1kx5 s SER 47 CO -0.00 -0.91 2.06 1.23 1.20 0.00 0.00 173.24 176.81 1kx5 h GLY 48 N 1.47 0.00 1.52 9.45 0.00 -2.06 -1.49 103.07 111.98 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 0.58 0.00 -0.04 1.04 0.00 0.00 0.00 176.54 178.12 1kx5 n LEU 49 N -4.14 0.10 -0.01 3.11 4.77 -1.26 -3.84 117.00 115.74 1kx5 n LEU 49 Ca 0.04 0.27 0.01 0.00 -0.03 0.00 0.00 56.01 56.31 1kx5 n LEU 49 Cb 0.41 -0.31 0.34 0.00 -2.33 0.00 0.00 43.42 41.53 1kx5 n LEU 49 CO 0.32 0.02 1.03 0.40 -1.33 0.00 0.00 177.39 177.84 1kx5 h ILE 50 N 0.10 1.16 -0.29 -0.08 1.08 -1.64 -2.91 117.51 114.93 1kx5 h ILE 50 Ca 0.00 -0.54 -0.03 0.00 -0.39 0.00 0.00 64.86 63.90 1kx5 h ILE 50 Cb 0.36 0.74 -0.01 0.00 -3.07 0.00 0.00 36.82 34.84 1kx5 h ILE 50 CO 0.00 0.20 0.07 1.88 -0.69 0.00 0.00 178.15 179.61 1kx5 h TYR 51 N 0.54 0.49 -0.08 1.37 -1.99 -1.78 0.76 116.97 116.27 1kx5 h TYR 51 Ca 0.13 -0.06 -0.13 0.00 2.00 0.00 0.00 58.73 60.67 1kx5 h TYR 51 Cb 0.16 -0.14 -0.01 0.00 2.00 0.00 0.00 36.73 38.74 1kx5 h TYR 51 CO 0.01 0.53 -0.52 1.49 -0.00 0.00 0.00 178.16 179.66 1kx5 h GLU 52 N 0.30 0.23 -0.54 4.88 4.57 -1.82 -1.77 114.58 120.43 1kx5 h GLU 52 Ca 0.09 -0.14 -0.04 0.00 -1.18 0.00 0.00 59.36 58.09 1kx5 h GLU 52 Cb 0.29 0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 28.87 1kx5 h GLU 52 CO 0.00 0.70 0.18 1.49 -1.18 0.00 0.00 179.01 180.21 1kx5 h GLU 53 N 0.18 0.83 -0.66 1.92 4.57 -1.26 -1.76 114.58 118.40 1kx5 h GLU 53 Ca 0.00 -0.17 -0.08 0.00 -1.18 0.00 0.00 59.36 57.93 1kx5 h GLU 53 Cb 0.99 -0.12 -0.03 0.00 -0.16 0.00 0.00 28.75 29.43 1kx5 h GLU 53 CO 0.08 0.75 0.08 1.15 -1.18 0.00 0.00 179.01 179.89 1kx5 h THR 54 N 0.74 1.27 -0.61 0.32 2.02 -0.63 -1.29 112.91 114.73 1kx5 h THR 54 Ca 0.18 -1.08 0.01 0.00 0.77 0.00 0.00 66.41 66.29 1kx5 h THR 54 Cb 0.25 0.67 -0.03 0.00 -1.74 0.00 0.00 68.15 67.30 1kx5 h THR 54 CO -0.01 0.40 0.40 0.03 0.37 0.00 0.00 175.52 176.71 1kx5 h ARG 55 N 1.03 0.80 -0.49 6.66 3.08 -1.16 0.12 114.38 124.43 1kx5 h ARG 55 Ca 0.20 -0.05 -0.00 0.00 0.07 0.00 0.00 59.98 60.20 1kx5 h ARG 55 Cb 0.48 -0.18 -0.02 0.00 0.08 0.00 0.00 29.97 30.32 1kx5 h ARG 55 CO 0.02 0.54 0.30 0.78 -1.07 0.00 0.00 179.97 180.54 1kx5 h GLY 56 N 0.82 0.71 1.04 0.04 0.00 -0.87 0.12 103.07 104.94 1kx5 h GLY 56 Ca 0.22 -0.29 -0.08 0.00 0.00 0.00 0.00 47.33 47.18 1kx5 h GLY 56 CO -0.05 0.28 0.04 -2.08 0.00 0.00 0.00 176.54 174.73 1kx5 h VAL 57 N 0.66 1.26 -0.48 4.60 2.07 -0.97 -2.28 116.25 121.11 1kx5 h VAL 57 Ca 0.18 -1.06 -0.08 0.00 0.82 0.00 0.00 66.70 66.55 1kx5 h VAL 57 Cb -0.02 0.84 -0.02 0.00 -1.52 0.00 0.00 31.29 30.57 1kx5 h VAL 57 CO -0.03 0.38 -0.02 0.25 0.02 0.00 0.00 177.57 178.16 1kx5 h LEU 58 N 0.85 0.79 -0.52 2.57 5.85 -0.70 -0.98 115.31 123.17 1kx5 h LEU 58 Ca 0.16 -0.20 -0.00 0.00 0.84 0.00 0.00 57.88 58.68 1kx5 h LEU 58 Cb 0.49 -0.21 -0.03 0.00 0.37 0.00 0.00 40.66 41.28 1kx5 h LEU 58 CO 0.02 0.87 0.31 0.50 -0.34 0.00 0.00 178.44 179.80 1kx5 h LYS 59 N 0.76 0.71 -0.38 1.25 3.64 -0.76 0.16 116.57 121.94 1kx5 h LYS 59 Ca 0.14 -0.07 -0.02 0.00 -1.27 0.00 0.00 60.65 59.44 1kx5 h LYS 59 Cb 0.49 -0.15 -0.02 0.00 -0.41 0.00 0.00 32.23 32.15 1kx5 h LYS 59 CO 0.02 0.52 0.18 0.28 -2.27 0.00 0.00 179.45 178.18 1kx5 h VAL 60 N 0.70 1.18 -0.04 2.00 2.07 -1.20 0.86 116.25 121.81 1kx5 h VAL 60 Ca 0.19 -0.51 0.02 0.00 0.82 0.00 0.00 66.70 67.22 1kx5 h VAL 60 Cb -0.00 0.80 -0.02 0.00 -1.52 0.00 0.00 31.29 30.55 1kx5 h VAL 60 CO -0.03 0.19 -0.08 0.15 0.02 0.00 0.00 177.57 177.81 1kx5 h PHE 61 N 0.48 -0.21 -0.58 1.57 3.57 -0.79 -1.78 116.94 119.19 1kx5 h PHE 61 Ca 0.13 0.01 -0.03 0.00 3.53 0.00 0.00 57.97 61.61 1kx5 h PHE 61 Cb 0.14 0.10 -0.03 0.00 2.79 0.00 0.00 35.95 38.95 1kx5 h PHE 61 CO -0.01 -0.13 0.25 -0.07 -2.23 0.00 0.00 178.31 176.12 1kx5 h LEU 62 N -0.13 0.80 -0.75 0.59 3.38 -0.56 -2.44 115.31 116.21 1kx5 h LEU 62 Ca 0.05 -0.16 0.07 0.00 0.09 0.00 0.00 57.88 57.93 1kx5 h LEU 62 Cb 0.19 -0.21 -0.06 0.00 0.09 0.00 0.00 40.66 40.67 1kx5 h LEU 62 CO -0.12 0.74 0.42 -0.33 0.09 0.00 0.00 178.44 179.24 1kx5 h GLU 63 N 0.80 0.73 -0.23 1.13 5.08 -0.63 0.24 114.58 121.70 1kx5 h GLU 63 Ca 0.20 -0.04 -0.04 0.00 -1.00 0.00 0.00 59.36 58.47 1kx5 h GLU 63 Cb 0.18 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.26 1kx5 h GLU 63 CO -0.02 0.48 -0.01 -0.91 -1.00 0.00 0.00 179.01 177.56 1kx5 h ASN 64 N 0.75 0.41 -0.15 1.42 2.35 -1.13 -0.01 115.58 119.22 1kx5 h ASN 64 Ca 0.34 -0.32 -0.05 0.00 -0.55 0.00 0.00 56.30 55.72 1kx5 h ASN 64 Cb 0.24 -0.11 -0.00 0.00 0.05 0.00 0.00 38.32 38.50 1kx5 h ASN 64 CO -0.21 0.63 -0.12 0.58 -1.65 0.00 0.00 177.43 176.66 1kx5 h VAL 65 N 0.18 1.34 -0.82 2.81 2.07 -1.23 -2.92 116.25 117.68 1kx5 h VAL 65 Ca 0.06 -1.25 -0.01 0.00 0.82 0.00 0.00 66.70 66.32 1kx5 h VAL 65 Cb 0.42 1.84 -0.04 0.00 -1.52 0.00 0.00 31.29 31.99 1kx5 h VAL 65 CO 0.01 0.37 0.47 0.40 0.02 0.00 0.00 177.57 178.84 1kx5 h ILE 66 N -0.02 1.24 -0.16 4.57 2.04 -1.00 0.48 117.51 124.66 1kx5 h ILE 66 Ca 0.03 -0.56 0.04 0.00 1.00 0.00 0.00 64.86 65.37 1kx5 h ILE 66 Cb 0.64 0.12 -0.05 0.00 -0.74 0.00 0.00 36.82 36.79 1kx5 h ILE 66 CO 0.03 0.26 -0.14 -0.09 0.00 0.00 0.00 178.15 178.21 1kx5 h ARG 67 N 1.13 -0.15 -0.36 2.37 2.43 -0.97 0.11 114.38 118.94 1kx5 h ARG 67 Ca 0.29 0.01 -0.10 0.00 -0.81 0.00 0.00 59.98 59.37 1kx5 h ARG 67 Cb -0.00 0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 29.57 1kx5 h ARG 67 CO -0.05 -0.10 -0.19 -0.44 -1.51 0.00 0.00 179.97 177.68 1kx5 h ASP 68 N -0.16 0.68 -0.60 -3.80 3.32 -1.29 -1.97 116.42 112.60 1kx5 h ASP 68 Ca 0.10 -0.22 -0.05 0.00 0.02 0.00 0.00 57.03 56.88 1kx5 h ASP 68 Cb 0.31 -0.18 -0.03 0.00 0.22 0.00 0.00 39.33 39.65 1kx5 h ASP 68 CO -0.25 0.87 0.18 0.00 -1.72 0.00 0.00 179.24 178.31 1kx5 h ALA 69 N 1.19 0.79 -0.07 3.45 0.00 -0.28 -1.61 119.26 122.73 1kx5 h ALA 69 Ca 0.09 -0.21 -0.10 0.00 0.00 0.00 0.00 54.91 54.70 1kx5 h ALA 69 Cb 0.65 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 1kx5 h ALA 69 CO 0.05 0.46 -0.41 0.28 0.00 0.00 0.00 179.25 179.63 1kx5 h VAL 70 N 0.86 1.31 -0.77 0.00 2.07 -0.71 -0.47 116.25 118.53 1kx5 h VAL 70 Ca 0.19 -1.49 -0.05 0.00 0.82 0.00 0.00 66.70 66.17 1kx5 h VAL 70 Cb 0.30 1.72 -0.03 0.00 -1.52 0.00 0.00 31.29 31.76 1kx5 h VAL 70 CO -0.00 0.44 0.29 0.74 0.02 0.00 0.00 177.57 179.05 1kx5 h THR 71 N 0.12 1.26 -0.43 2.57 2.02 -0.91 0.74 112.91 118.28 1kx5 h THR 71 Ca 0.01 -0.85 -0.07 0.00 0.77 0.00 0.00 66.41 66.27 1kx5 h THR 71 Cb 0.79 0.36 -0.02 0.00 -1.74 0.00 0.00 68.15 67.54 1kx5 h THR 71 CO 0.06 0.34 -0.00 1.88 0.37 0.00 0.00 175.52 178.17 1kx5 h TYR 72 N 1.13 0.82 -0.13 3.16 -1.99 -0.75 -1.48 116.97 117.74 1kx5 h TYR 72 Ca 0.25 -0.14 0.03 0.00 2.00 0.00 0.00 58.73 60.87 1kx5 h TYR 72 Cb 0.24 -0.21 -0.02 0.00 2.00 0.00 0.00 36.73 38.74 1kx5 h TYR 72 CO 0.02 0.82 -0.03 1.15 -0.00 0.00 0.00 178.16 180.11 1kx5 h THR 73 N 0.59 0.86 -0.59 -2.88 2.02 -0.63 -2.16 112.91 110.12 1kx5 h THR 73 Ca 0.12 0.00 -0.08 0.00 0.77 0.00 0.00 66.41 67.22 1kx5 h THR 73 Cb 0.49 0.86 -0.02 0.00 -1.74 0.00 0.00 68.15 67.74 1kx5 h THR 73 CO 0.02 0.00 0.06 -0.33 0.37 0.00 0.00 175.52 175.64 1kx5 h GLU 74 N -0.00 0.99 -0.17 6.66 5.08 -0.85 -1.59 114.58 124.69 1kx5 h GLU 74 Ca 0.06 -0.27 -0.03 0.00 -1.00 0.00 0.00 59.36 58.12 1kx5 h GLU 74 Cb 0.10 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.23 1kx5 h GLU 74 CO -0.13 0.94 -0.02 1.25 -1.00 0.00 0.00 179.01 180.04 1kx5 h HIS 75 N 0.92 0.25 -0.13 4.33 2.76 -1.03 -0.49 115.15 121.75 1kx5 h HIS 75 Ca 0.18 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.33 1kx5 h HIS 75 Cb 0.46 -0.08 0.00 0.00 1.55 0.00 0.00 27.41 29.34 1kx5 h HIS 75 CO 0.03 0.28 0.00 0.00 -1.30 0.00 0.00 177.93 176.94 1kx5 n ALA 76 N -2.50 2.54 -2.45 5.26 0.00 -0.83 -4.91 120.51 117.61 1kx5 n ALA 76 Ca -0.00 -0.41 -0.19 0.00 0.00 0.00 0.00 53.44 52.83 1kx5 n ALA 76 Cb 0.19 -1.13 -0.00 0.00 0.00 0.00 0.00 19.45 18.51 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 0.02 -1.96 -3.82 0.00 5.02 -0.19 -4.99 118.16 112.23 1kx5 n LYS 77 Ca 0.15 0.92 -0.21 0.00 -2.02 0.00 0.00 58.31 57.15 1kx5 n LYS 77 Cb 0.25 -5.51 -0.02 0.00 -0.02 0.00 0.00 35.03 29.72 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 -5.05 3.06 0.00 1.97 0.52 -0.62 -5.01 118.95 113.81 1kx5 s ARG 78 Ca 0.04 -1.03 0.09 0.00 -0.52 0.00 0.00 55.73 54.31 1kx5 s ARG 78 Cb -0.02 -2.69 0.03 0.00 0.52 0.00 0.00 34.95 32.79 1kx5 s ARG 78 CO 0.05 0.24 0.67 1.63 0.02 0.00 0.00 175.30 177.90 1kx5 n LYS 79 N -1.42 1.37 -4.40 3.54 5.02 -1.26 -4.38 118.16 116.63 1kx5 n LYS 79 Ca -0.04 -0.76 -0.33 0.00 -2.02 0.00 0.00 58.31 55.15 1kx5 n LYS 79 Cb 0.58 -1.09 -0.15 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 -1.03 2.68 -0.12 -0.18 2.01 -1.26 -5.09 115.64 112.65 1kx5 s THR 80 Ca 0.09 -0.76 -0.30 0.00 0.31 0.00 0.00 61.69 61.03 1kx5 s THR 80 Cb 0.07 -2.14 -0.02 0.00 0.01 0.00 0.00 72.50 70.42 1kx5 s THR 80 CO 0.17 0.51 1.16 -0.69 -0.69 0.00 0.00 174.62 175.08 1kx5 s VAL 81 N 0.95 4.42 0.43 3.82 1.01 -1.26 -4.94 120.40 124.83 1kx5 s VAL 81 Ca -0.03 1.73 0.01 0.00 0.00 0.00 0.00 61.98 63.69 1kx5 s VAL 81 Cb -0.15 -4.11 -0.00 0.00 0.00 0.00 0.00 36.38 32.12 1kx5 s VAL 81 CO -0.02 -0.06 0.64 0.42 0.00 0.00 0.00 175.10 176.08 1kx5 s THR 82 N 2.63 4.04 0.32 3.92 -4.23 -1.26 -4.98 115.64 116.08 1kx5 s THR 82 Ca 0.52 -0.57 0.02 0.00 -1.18 0.00 0.00 61.69 60.49 1kx5 s THR 82 Cb -0.21 -3.48 0.18 0.00 1.34 0.00 0.00 72.50 70.33 1kx5 s THR 82 CO 0.17 -0.32 1.89 0.00 -0.54 0.00 0.00 174.62 175.83 1kx5 h ALA 83 N 0.48 1.36 -0.69 3.99 0.00 -1.95 -2.21 119.26 120.24 1kx5 h ALA 83 Ca -0.46 -0.16 -0.04 0.00 0.00 0.00 0.00 54.91 54.25 1kx5 h ALA 83 Cb 1.25 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.81 1kx5 h ALA 83 CO 0.57 0.47 0.27 0.52 0.00 0.00 0.00 179.25 181.08 1kx5 h MET 84 N 0.70 1.01 -0.93 0.00 2.86 -1.94 0.66 114.93 117.30 1kx5 h MET 84 Ca 0.16 -0.17 0.04 0.00 -2.06 0.00 0.00 59.70 57.67 1kx5 h MET 84 Cb 0.21 -0.17 -0.06 0.00 0.06 0.00 0.00 31.60 31.64 1kx5 h MET 84 CO -0.01 0.82 0.60 -0.44 1.06 0.00 0.00 176.91 178.95 1kx5 h ASP 85 N 0.99 1.00 -0.13 1.22 3.32 -1.74 -0.69 116.42 120.38 1kx5 h ASP 85 Ca 0.23 -0.01 -0.03 0.00 0.02 0.00 0.00 57.03 57.24 1kx5 h ASP 85 Cb 0.19 -0.22 -0.00 0.00 0.22 0.00 0.00 39.33 39.51 1kx5 h ASP 85 CO -0.02 0.68 -0.04 0.58 -1.72 0.00 0.00 179.24 178.71 1kx5 h VAL 86 N 1.16 1.30 -0.73 -1.35 2.07 -1.14 -2.00 116.25 115.57 1kx5 h VAL 86 Ca 0.38 -1.02 0.05 0.00 0.82 0.00 0.00 66.70 66.92 1kx5 h VAL 86 Cb 0.03 1.70 -0.05 0.00 -1.52 0.00 0.00 31.29 31.45 1kx5 h VAL 86 CO -0.13 0.30 0.43 0.58 0.02 0.00 0.00 177.57 178.77 1kx5 h VAL 87 N -0.06 1.03 -0.39 2.57 2.07 -0.55 0.18 116.25 121.10 1kx5 h VAL 87 Ca 0.03 -0.28 -0.13 0.00 0.82 0.00 0.00 66.70 67.14 1kx5 h VAL 87 Cb 0.48 0.14 -0.01 0.00 -1.52 0.00 0.00 31.29 30.38 1kx5 h VAL 87 CO 0.02 0.15 -0.28 1.88 0.02 0.00 0.00 177.57 179.35 1kx5 h TYR 88 N 0.82 0.97 -0.57 1.57 0.99 -1.15 -0.33 116.97 119.26 1kx5 h TYR 88 Ca 0.31 -0.25 -0.06 0.00 2.00 0.00 0.00 58.73 60.74 1kx5 h TYR 88 Cb 0.12 -0.22 -0.02 0.00 1.00 0.00 0.00 36.73 37.61 1kx5 h TYR 88 CO -0.05 1.02 0.14 0.00 -0.00 0.00 0.00 178.16 179.27 1kx5 h ALA 89 N 0.96 0.76 -0.46 3.88 0.00 -0.83 -1.02 119.26 122.54 1kx5 h ALA 89 Ca 0.08 -0.22 -0.04 0.00 0.00 0.00 0.00 54.91 54.73 1kx5 h ALA 89 Cb 0.83 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.38 1kx5 h ALA 89 CO 0.07 0.46 0.13 -0.07 0.00 0.00 0.00 179.25 179.84 1kx5 h LEU 90 N 0.82 0.68 -0.63 0.00 3.38 -0.36 -2.81 115.31 116.40 1kx5 h LEU 90 Ca 0.18 -0.22 0.01 0.00 0.09 0.00 0.00 57.88 57.94 1kx5 h LEU 90 Cb 0.34 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 40.88 1kx5 h LEU 90 CO 0.00 0.72 0.41 0.50 0.09 0.00 0.00 178.44 180.16 1kx5 h LYS 91 N 0.61 0.81 0.00 1.13 3.64 -0.85 0.13 116.57 122.05 1kx5 h LYS 91 Ca 0.15 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.48 1kx5 h LYS 91 Cb 0.29 -0.18 0.00 0.00 -0.41 0.00 0.00 32.23 31.92 1kx5 h LYS 91 CO -0.00 0.54 0.00 0.07 -2.27 0.00 0.00 179.45 177.79 1kx5 h ARG 92 N 0.84 0.00 -0.68 1.90 0.11 -1.02 -0.34 114.38 115.20 1kx5 h ARG 92 Ca 0.23 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.31 1kx5 h ARG 92 Cb -0.09 0.00 0.00 0.00 1.11 0.00 0.00 29.97 30.99 1kx5 h ARG 92 CO -0.06 0.00 0.00 1.04 0.10 0.00 0.00 179.97 181.05 1kx5 n GLN 93 N -2.30 3.67 -2.28 0.08 6.02 -0.60 -4.92 117.38 117.05 1kx5 n GLN 93 Ca 0.02 -2.89 -0.13 0.00 -0.01 0.00 0.00 57.00 53.99 1kx5 n GLN 93 Cb 0.24 -1.88 -0.00 0.00 1.02 0.00 0.00 30.24 29.62 1kx5 n GLN 93 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1kx5 n GLY 94 N 1.24 -0.16 2.51 1.08 0.00 -0.14 -4.94 105.19 104.78 1kx5 n GLY 94 Ca 0.26 -0.33 -0.22 0.00 0.00 0.00 0.00 46.02 45.73 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 -2.28 2.86 -1.58 1.61 5.12 0.36 -5.01 116.66 117.75 1kx5 n ARG 95 Ca -0.15 -4.17 -0.52 0.00 -1.93 0.00 0.00 57.85 51.08 1kx5 n ARG 95 Cb 0.61 -2.00 -0.05 0.00 -1.16 0.00 0.00 32.46 29.86 1kx5 n ARG 95 CO 0.00 0.00 0.00 2.41 -1.93 0.00 0.00 177.63 178.11 1kx5 n THR 96 N -0.39 0.30 -5.22 0.55 -1.04 -1.25 -4.39 114.28 102.84 1kx5 n THR 96 Ca 0.32 -0.08 -0.32 0.00 -2.04 0.00 0.00 64.05 61.93 1kx5 n THR 96 Cb 0.72 -0.75 -0.17 0.00 -1.82 0.00 0.00 70.33 68.31 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 0.54 2.10 0.08 -4.42 2.96 -1.26 -4.99 118.68 113.69 1kx5 s LEU 97 Ca 0.81 -0.56 0.04 0.00 -0.22 0.00 0.00 54.13 54.20 1kx5 s LEU 97 Cb -0.95 -1.41 -0.04 0.00 0.50 0.00 0.00 46.19 44.29 1kx5 s LEU 97 CO 0.49 0.16 0.05 -0.31 -1.32 0.00 0.00 176.35 175.43 1kx5 s TYR 98 N 0.34 3.13 0.00 5.38 2.02 -1.26 -4.61 117.35 122.35 1kx5 s TYR 98 Ca -0.19 0.04 0.00 0.00 -0.37 0.00 0.00 57.07 56.55 1kx5 s TYR 98 Cb -0.18 -1.59 0.00 0.00 -0.40 0.00 0.00 41.96 39.79 1kx5 s TYR 98 CO 0.09 0.51 0.00 0.41 -1.57 0.00 0.00 175.55 174.99 1kx5 n GLY 99 N 0.48 1.31 0.16 0.71 0.00 -1.26 -4.98 105.19 101.60 1kx5 n GLY 99 Ca -0.09 0.00 0.09 0.00 0.00 0.00 0.00 46.02 46.02 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 -0.52 0.00 0.00 1.61 3.01 -1.26 -5.10 117.46 115.20 1kx5 n PHE 100 Ca 0.00 -0.99 0.00 0.00 1.01 0.00 0.00 57.45 57.47 1kx5 n PHE 100 Cb 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 39.48 39.32 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 -1.31 1.34 3.30 1.37 0.00 -1.26 -4.57 105.19 104.07 1kx5 n GLY 101 Ca 0.15 -2.13 0.00 0.00 0.00 0.00 0.00 46.02 44.05 1kx5 n GLY 101 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93