#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 2.36 7.00 0.23 0.00 -1.26 -5.08 105.19 108.44 1kx5 n GLY 2 Ca 0.00 -1.04 0.00 0.00 0.00 0.00 0.00 46.02 44.98 1kx5 n GLY 2 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1kx5 n ARG 3 N 0.58 0.00 0.00 1.61 0.00 -1.26 -4.85 116.66 112.74 1kx5 n ARG 3 Ca 0.18 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 58.03 1kx5 n ARG 3 Cb 0.65 0.00 0.00 0.00 0.00 0.00 0.00 32.46 33.11 1kx5 n ARG 3 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1kx5 n GLY 4 N 0.00 2.22 3.33 5.14 0.00 -1.26 -4.70 105.19 109.92 1kx5 n GLY 4 Ca 0.00 0.34 -0.13 0.00 0.00 0.00 0.00 46.02 46.24 1kx5 n GLY 4 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1kx5 s LYS 5 N 0.00 0.96 0.27 1.61 2.20 -1.26 -5.18 119.74 118.33 1kx5 s LYS 5 Ca 0.00 -0.38 0.03 0.00 -0.36 0.00 0.00 55.97 55.27 1kx5 s LYS 5 Cb 0.00 0.43 -0.06 0.00 -1.51 0.00 0.00 37.83 36.69 1kx5 s LYS 5 CO 0.00 -0.34 0.03 -1.14 -0.36 0.00 0.00 175.35 173.55 1kx5 s GLN 6 N -2.61 1.46 -0.18 4.03 2.00 -1.26 -5.08 119.66 118.01 1kx5 s GLN 6 Ca -0.04 -1.77 -0.28 0.00 -2.00 0.00 0.00 55.36 51.27 1kx5 s GLN 6 Cb -0.01 -0.64 0.07 0.00 0.80 0.00 0.00 33.01 33.24 1kx5 s GLN 6 CO -0.03 -0.16 0.71 0.20 -0.50 0.00 0.00 175.29 175.51 1kx5 s GLY 7 N -3.37 -0.55 0.00 2.59 0.00 -1.26 -5.15 107.32 99.59 1kx5 s GLY 7 Ca 0.33 1.75 0.00 0.00 0.00 0.00 0.00 44.72 46.80 1kx5 s GLY 7 CO 0.12 1.42 0.00 0.61 0.00 0.00 0.00 173.10 175.25 1kx5 n GLY 8 N 1.92 1.42 2.60 0.20 0.00 -1.26 -5.04 105.19 105.03 1kx5 n GLY 8 Ca -0.16 -1.68 -0.26 0.00 0.00 0.00 0.00 46.02 43.92 1kx5 n GLY 8 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1kx5 s LYS 9 N -3.95 0.10 0.00 1.61 1.02 -1.26 -4.95 119.74 112.31 1kx5 s LYS 9 Ca 0.00 -0.18 0.00 0.00 0.02 0.00 0.00 55.97 55.81 1kx5 s LYS 9 Cb 0.00 -1.63 0.00 0.00 -0.52 0.00 0.00 37.83 35.68 1kx5 s LYS 9 CO 0.00 -0.76 0.00 0.25 -0.92 0.00 0.00 175.35 173.92 1kx5 n THR 10 N 5.27 0.00 -0.04 2.17 -2.24 -1.26 -4.77 114.28 113.42 1kx5 n THR 10 Ca -0.07 0.00 -0.11 0.00 -2.27 0.00 0.00 64.05 61.61 1kx5 n THR 10 Cb 0.47 -0.57 -0.05 0.00 -2.10 0.00 0.00 70.33 68.08 1kx5 n THR 10 CO 0.00 0.00 0.00 -0.09 -0.57 0.00 0.00 175.07 174.41 1kx5 h ARG 11 N 0.00 -0.39 0.00 -0.78 9.65 -2.03 -3.47 114.38 117.35 1kx5 h ARG 11 Ca 0.00 0.03 0.00 0.00 -1.10 0.00 0.00 59.98 58.91 1kx5 h ARG 11 Cb 0.83 0.09 0.00 0.00 -1.39 0.00 0.00 29.97 29.50 1kx5 h ARG 11 CO 0.00 -0.26 0.00 0.00 2.80 0.00 0.00 179.97 182.51 1kx5 n ALA 12 N -2.94 0.00 0.00 2.80 0.00 -1.26 -4.88 120.51 114.23 1kx5 n ALA 12 Ca -0.03 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.41 1kx5 n ALA 12 Cb 0.35 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.80 1kx5 n ALA 12 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 1kx5 n LYS 13 N -0.79 0.00 -0.24 0.00 4.81 -1.26 -3.65 118.16 117.03 1kx5 n LYS 13 Ca 0.00 0.00 0.07 0.00 -0.87 0.00 0.00 58.31 57.51 1kx5 n LYS 13 Cb 0.00 0.00 0.20 0.00 0.02 0.00 0.00 35.03 35.25 1kx5 n LYS 13 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1kx5 n ALA 14 N 0.00 2.28 -2.80 3.14 0.00 -1.26 -4.92 120.51 116.95 1kx5 n ALA 14 Ca 0.00 -1.24 -0.40 0.00 0.00 0.00 0.00 53.44 51.80 1kx5 n ALA 14 Cb 0.00 -0.57 -0.11 0.00 0.00 0.00 0.00 19.45 18.77 1kx5 n ALA 14 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.50 177.71 1kx5 s LYS 15 N -1.10 3.19 0.69 0.00 2.20 -1.24 -5.08 119.74 118.41 1kx5 s LYS 15 Ca 0.31 -0.83 -0.12 0.00 -0.36 0.00 0.00 55.97 54.97 1kx5 s LYS 15 Cb 0.17 -3.66 0.01 0.00 -1.51 0.00 0.00 37.83 32.84 1kx5 s LYS 15 CO 0.20 -0.51 1.07 0.95 -0.36 0.00 0.00 175.35 176.69 1kx5 s THR 16 N 1.61 3.73 0.37 3.43 -4.23 -1.26 -4.89 115.64 114.40 1kx5 s THR 16 Ca 0.04 0.63 0.16 0.00 -1.18 0.00 0.00 61.69 61.34 1kx5 s THR 16 Cb -0.18 -3.24 0.15 0.00 1.34 0.00 0.00 72.50 70.57 1kx5 s THR 16 CO 0.07 -0.67 1.89 0.03 -0.54 0.00 0.00 174.62 175.41 1kx5 h ARG 17 N -0.55 0.00 -0.03 3.99 3.08 -1.98 -1.18 114.38 117.72 1kx5 h ARG 17 Ca -0.45 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 59.60 1kx5 h ARG 17 Cb 1.22 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 31.27 1kx5 h ARG 17 CO 0.55 0.29 0.01 0.77 -1.07 0.00 0.00 179.97 180.52 1kx5 h SER 18 N 0.00 0.04 -0.74 7.04 0.02 -1.87 0.56 113.55 118.59 1kx5 h SER 18 Ca -0.00 -0.15 -0.00 0.00 -0.84 0.00 0.00 61.79 60.80 1kx5 h SER 18 Cb 0.56 -0.01 -0.04 0.00 0.14 0.00 0.00 62.40 63.05 1kx5 h SER 18 CO 0.04 0.18 0.46 0.77 -1.14 0.00 0.00 176.83 177.13 1kx5 h SER 19 N -0.10 0.89 -0.31 3.07 4.64 -1.65 0.33 113.55 120.42 1kx5 h SER 19 Ca 0.01 -0.06 0.02 0.00 -0.47 0.00 0.00 61.79 61.29 1kx5 h SER 19 Cb 0.15 -0.22 -0.02 0.00 -0.31 0.00 0.00 62.40 62.00 1kx5 h SER 19 CO -0.00 0.68 0.20 -0.09 -0.87 0.00 0.00 176.83 176.76 1kx5 h ARG 20 N 1.02 0.32 -0.01 4.77 2.43 -0.90 -1.34 114.38 120.66 1kx5 h ARG 20 Ca 0.27 -0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.42 1kx5 h ARG 20 Cb -0.05 -0.07 0.00 0.00 -0.42 0.00 0.00 29.97 29.43 1kx5 h ARG 20 CO -0.05 0.21 -0.27 0.00 -1.51 0.00 0.00 179.97 178.35 1kx5 n ALA 21 N -2.51 3.10 -2.17 2.80 0.00 0.16 -4.95 120.51 116.94 1kx5 n ALA 21 Ca 0.02 -0.48 -0.04 0.00 0.00 0.00 0.00 53.44 52.94 1kx5 n ALA 21 Cb 0.13 -1.04 0.00 0.00 0.00 0.00 0.00 19.45 18.54 1kx5 n ALA 21 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1kx5 n GLY 22 N 1.34 0.28 3.59 0.00 0.00 -0.26 -5.04 105.19 105.10 1kx5 n GLY 22 Ca 0.12 -0.69 -0.25 0.00 0.00 0.00 0.00 46.02 45.21 1kx5 n GLY 22 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1kx5 s LEU 23 N -1.32 3.03 -0.17 0.99 1.43 -0.06 -5.02 118.68 117.56 1kx5 s LEU 23 Ca 0.02 -0.66 -0.01 0.00 -1.03 0.00 0.00 54.13 52.45 1kx5 s LEU 23 Cb -0.01 -1.62 -0.22 0.00 0.03 0.00 0.00 46.19 44.37 1kx5 s LEU 23 CO 0.02 0.05 0.13 0.00 0.23 0.00 0.00 176.35 176.79 1kx5 n GLN 24 N -0.44 0.71 -2.26 1.70 1.13 -1.26 -4.28 117.38 112.68 1kx5 n GLN 24 Ca -0.08 0.21 -0.35 0.00 -1.94 0.00 0.00 57.00 54.84 1kx5 n GLN 24 Cb 0.57 -1.63 0.00 0.00 0.11 0.00 0.00 30.24 29.30 1kx5 n GLN 24 CO 0.00 0.00 0.00 -0.06 -1.44 0.00 0.00 177.06 175.56 1kx5 s PHE 25 N -2.54 2.68 -0.53 1.08 0.40 -1.26 -4.96 117.98 112.85 1kx5 s PHE 25 Ca -0.26 1.54 -0.28 0.00 -0.60 0.00 0.00 56.93 57.33 1kx5 s PHE 25 Cb 0.08 -3.28 0.02 0.00 0.51 0.00 0.00 43.02 40.35 1kx5 s PHE 25 CO 0.71 -1.55 1.28 -1.25 0.70 0.00 0.00 175.22 175.11 1kx5 s PRO 26 N -3.31 3.50 0.15 0.24 0.04 -1.26 -4.78 135.00 129.58 1kx5 s PRO 26 Ca 0.72 0.47 -0.13 0.00 0.04 0.00 0.00 61.00 62.10 1kx5 s PRO 26 Cb -0.23 -4.03 0.03 0.00 0.04 0.00 0.00 34.50 30.31 1kx5 s PRO 26 CO 0.27 -1.69 1.66 0.28 0.04 0.00 0.00 177.00 177.56 1kx5 h VAL 27 N 6.28 1.24 -0.48 -0.36 2.07 -1.91 -1.61 116.25 121.49 1kx5 h VAL 27 Ca -0.26 -0.84 0.03 0.00 0.82 0.00 0.00 66.70 66.46 1kx5 h VAL 27 Cb 1.07 0.81 -0.04 0.00 -1.52 0.00 0.00 31.29 31.62 1kx5 h VAL 27 CO 1.16 0.31 0.26 1.23 0.02 0.00 0.00 177.57 180.54 1kx5 h GLY 28 N 0.71 0.67 0.93 2.17 0.00 -1.93 -0.52 103.07 105.11 1kx5 h GLY 28 Ca 0.16 -0.18 -0.06 0.00 0.00 0.00 0.00 47.33 47.25 1kx5 h GLY 28 CO 0.00 0.14 0.02 -0.09 0.00 0.00 0.00 176.54 176.61 1kx5 h ARG 29 N 0.51 0.67 -0.81 4.80 2.43 -1.94 -1.57 114.38 118.47 1kx5 h ARG 29 Ca 0.20 -0.20 -0.01 0.00 -0.81 0.00 0.00 59.98 59.17 1kx5 h ARG 29 Cb 0.08 -0.07 -0.04 0.00 -0.42 0.00 0.00 29.97 29.53 1kx5 h ARG 29 CO -0.13 0.75 0.48 0.28 -1.51 0.00 0.00 179.97 179.85 1kx5 h VAL 30 N 0.50 1.23 -0.38 0.20 2.07 -1.06 0.32 116.25 119.12 1kx5 h VAL 30 Ca 0.11 -0.51 -0.03 0.00 0.82 0.00 0.00 66.70 67.09 1kx5 h VAL 30 Cb 0.43 0.09 -0.02 0.00 -1.52 0.00 0.00 31.29 30.28 1kx5 h VAL 30 CO 0.02 0.24 0.12 -0.74 0.02 0.00 0.00 177.57 177.22 1kx5 h HIS 31 N 1.12 0.61 -0.62 1.57 -0.00 -0.81 -0.86 115.15 116.17 1kx5 h HIS 31 Ca 0.29 -0.06 -0.07 0.00 -0.00 0.00 0.00 60.37 60.52 1kx5 h HIS 31 Cb -0.04 -0.18 -0.02 0.00 -0.00 0.00 0.00 27.41 27.17 1kx5 h HIS 31 CO 0.00 0.58 0.09 -0.09 -0.00 0.00 0.00 177.93 178.52 1kx5 h ARG 32 N 0.46 1.03 -0.56 5.26 2.43 -0.71 -1.85 114.38 120.44 1kx5 h ARG 32 Ca 0.12 -0.28 -0.07 0.00 -0.81 0.00 0.00 59.98 58.94 1kx5 h ARG 32 Cb 0.26 -0.12 -0.02 0.00 -0.42 0.00 0.00 29.97 29.67 1kx5 h ARG 32 CO -0.00 0.96 0.05 -0.07 -1.51 0.00 0.00 179.97 179.40 1kx5 h LEU 33 N 0.93 0.88 -0.68 3.80 3.38 -0.78 0.75 115.31 123.59 1kx5 h LEU 33 Ca 0.19 -0.21 -0.03 0.00 0.09 0.00 0.00 57.88 57.91 1kx5 h LEU 33 Cb 0.44 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 40.93 1kx5 h LEU 33 CO 0.01 0.91 0.29 -0.07 0.09 0.00 0.00 178.44 179.68 1kx5 h LEU 34 N 0.86 0.92 -0.49 1.67 3.38 -0.90 -1.60 115.31 119.15 1kx5 h LEU 34 Ca 0.17 -0.16 -0.16 0.00 0.09 0.00 0.00 57.88 57.82 1kx5 h LEU 34 Cb 0.44 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.94 1kx5 h LEU 34 CO 0.02 0.83 -0.47 0.03 0.09 0.00 0.00 178.44 178.94 1kx5 h ARG 35 N 0.96 0.71 0.00 1.13 3.08 -0.98 -3.15 114.38 116.13 1kx5 h ARG 35 Ca 0.23 -0.41 -0.03 0.00 0.07 0.00 0.00 59.98 59.84 1kx5 h ARG 35 Cb 0.18 0.03 -0.00 0.00 0.08 0.00 0.00 29.97 30.25 1kx5 h ARG 35 CO -0.02 1.03 -0.16 -0.22 -1.07 0.00 0.00 179.97 179.52 1kx5 h LYS 36 N 0.57 0.00 -0.07 0.04 3.64 -0.60 -3.22 116.57 116.93 1kx5 h LYS 36 Ca 0.03 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.41 1kx5 h LYS 36 Cb 1.03 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.85 1kx5 h LYS 36 CO 0.10 0.16 0.00 0.41 -2.27 0.00 0.00 179.45 177.85 1kx5 n GLY 37 N -0.03 -0.29 3.51 5.01 0.00 -0.62 -4.95 105.19 107.83 1kx5 n GLY 37 Ca -0.00 -0.32 -0.18 0.00 0.00 0.00 0.00 46.02 45.52 1kx5 n GLY 37 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1kx5 n ASN 38 N -0.18 -1.82 -0.03 1.61 4.13 -1.22 -4.91 115.26 112.84 1kx5 n ASN 38 Ca 0.17 -0.68 -0.09 0.00 1.68 0.00 0.00 54.58 55.66 1kx5 n ASN 38 Cb 0.24 -4.80 -0.14 0.00 -1.54 0.00 0.00 39.78 33.53 1kx5 n ASN 38 CO 0.00 0.00 0.00 -1.22 0.28 0.00 0.00 177.26 176.32 1kx5 n TYR 39 N -4.18 0.87 -3.69 3.10 4.02 -1.26 -5.00 117.16 111.02 1kx5 n TYR 39 Ca -0.29 0.31 -0.08 0.00 -0.01 0.00 0.00 57.90 57.83 1kx5 n TYR 39 Cb 0.67 -1.16 -0.02 0.00 -0.02 0.00 0.00 39.34 38.81 1kx5 n TYR 39 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 1kx5 s ALA 40 N -2.58 -1.43 0.27 -0.72 0.00 -1.26 -5.04 121.76 111.01 1kx5 s ALA 40 Ca -0.06 0.07 0.03 0.00 0.00 0.00 0.00 51.96 52.00 1kx5 s ALA 40 Cb 0.08 0.81 0.38 0.00 0.00 0.00 0.00 23.12 24.39 1kx5 s ALA 40 CO 0.82 -0.93 1.69 1.49 0.00 0.00 0.00 175.76 178.83 1kx5 h GLU 41 N 2.00 0.42 -5.69 0.00 4.57 -2.00 -3.45 114.58 110.44 1kx5 h GLU 41 Ca -0.24 -0.18 -0.47 0.00 -1.18 0.00 0.00 59.36 57.28 1kx5 h GLU 41 Cb 1.27 -0.01 -0.20 0.00 -0.16 0.00 0.00 28.75 29.65 1kx5 h GLU 41 CO 0.28 0.71 -0.78 1.03 -1.18 0.00 0.00 179.01 179.07 1kx5 s ARG 42 N -4.34 1.06 -0.13 1.92 0.52 -1.26 -5.13 118.95 111.59 1kx5 s ARG 42 Ca -0.06 -1.20 -0.01 0.00 -0.52 0.00 0.00 55.73 53.94 1kx5 s ARG 42 Cb 0.13 -1.09 0.04 0.00 0.52 0.00 0.00 34.95 34.55 1kx5 s ARG 42 CO 0.79 0.23 -0.03 0.08 0.02 0.00 0.00 175.30 176.39 1kx5 s VAL 43 N -1.72 0.82 0.81 3.52 1.01 -1.26 -5.07 120.40 118.50 1kx5 s VAL 43 Ca 0.08 -0.32 -0.11 0.00 0.00 0.00 0.00 61.98 61.62 1kx5 s VAL 43 Cb -0.07 -0.99 0.08 0.00 0.00 0.00 0.00 36.38 35.40 1kx5 s VAL 43 CO 0.04 0.19 1.09 -0.83 0.00 0.00 0.00 175.10 175.59 1kx5 s GLY 44 N 1.77 1.66 0.36 4.51 0.00 -1.26 -4.94 107.32 109.42 1kx5 s GLY 44 Ca 0.03 0.19 0.05 0.00 0.00 0.00 0.00 44.72 44.99 1kx5 s GLY 44 CO -0.07 0.58 1.93 0.00 0.00 0.00 0.00 173.10 175.54 1kx5 h ALA 45 N -1.26 1.47 0.00 3.20 0.00 -2.04 -2.82 119.26 117.81 1kx5 h ALA 45 Ca -0.45 -0.14 -0.02 0.00 0.00 0.00 0.00 54.91 54.29 1kx5 h ALA 45 Cb 1.25 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 18.87 1kx5 h ALA 45 CO 0.52 0.40 -0.11 0.78 0.00 0.00 0.00 179.25 180.83 1kx5 h GLY 46 N 0.76 0.00 1.00 0.00 0.00 -2.01 -3.35 103.07 99.47 1kx5 h GLY 46 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.46 1kx5 h GLY 46 CO -0.01 0.00 0.23 0.00 0.00 0.00 0.00 176.54 176.76 1kx5 h ALA 47 N 1.89 0.45 0.00 3.60 0.00 -1.87 -0.85 119.26 122.48 1kx5 h ALA 47 Ca -0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 1kx5 h ALA 47 Cb 0.94 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.58 1kx5 h ALA 47 CO 0.01 -0.08 -0.20 -1.00 0.00 0.00 0.00 179.25 177.99 1kx5 h PRO 48 N 0.48 0.00 -0.06 0.00 0.13 -1.73 -0.51 132.00 130.30 1kx5 h PRO 48 Ca 0.13 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 65.23 1kx5 h PRO 48 Cb -0.04 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.09 1kx5 h PRO 48 CO -0.03 0.20 -0.08 0.28 -0.23 0.00 0.00 178.00 178.14 1kx5 h VAL 49 N 0.00 1.39 -0.30 1.56 2.07 -1.61 -0.26 116.25 119.10 1kx5 h VAL 49 Ca -0.00 -1.29 -0.02 0.00 0.82 0.00 0.00 66.70 66.21 1kx5 h VAL 49 Cb 0.71 2.10 -0.01 0.00 -1.52 0.00 0.00 31.29 32.57 1kx5 h VAL 49 CO 0.03 0.36 0.12 0.22 0.02 0.00 0.00 177.57 178.31 1kx5 h TYR 50 N -0.29 0.46 -0.31 1.57 3.20 -1.00 -1.59 116.97 119.02 1kx5 h TYR 50 Ca 0.01 -0.03 -0.03 0.00 3.14 0.00 0.00 58.73 61.82 1kx5 h TYR 50 Cb 0.62 -0.14 -0.01 0.00 1.54 0.00 0.00 36.73 38.74 1kx5 h TYR 50 CO 0.10 0.44 0.09 1.25 -1.64 0.00 0.00 178.16 178.41 1kx5 h LEU 51 N 0.34 0.45 -0.71 2.82 5.85 -1.10 -1.54 115.31 121.42 1kx5 h LEU 51 Ca 0.10 -0.21 0.07 0.00 0.84 0.00 0.00 57.88 58.68 1kx5 h LEU 51 Cb 0.18 -0.12 -0.06 0.00 0.37 0.00 0.00 40.66 41.03 1kx5 h LEU 51 CO -0.01 0.54 0.39 0.00 -0.34 0.00 0.00 178.44 179.02 1kx5 h ALA 52 N 0.93 0.98 -0.72 1.25 0.00 -0.96 -1.00 119.26 119.74 1kx5 h ALA 52 Ca 0.10 0.02 0.01 0.00 0.00 0.00 0.00 54.91 55.04 1kx5 h ALA 52 Cb 0.25 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 17.89 1kx5 h ALA 52 CO -0.00 0.05 0.47 0.00 0.00 0.00 0.00 179.25 179.78 1kx5 h ALA 53 N 1.39 0.92 -0.43 0.00 0.00 -0.98 -0.34 119.26 119.82 1kx5 h ALA 53 Ca 0.33 -0.05 -0.05 0.00 0.00 0.00 0.00 54.91 55.14 1kx5 h ALA 53 Cb 0.25 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.74 1kx5 h ALA 53 CO -0.21 0.32 0.06 0.28 0.00 0.00 0.00 179.25 179.70 1kx5 h VAL 54 N 0.96 1.25 -0.60 0.00 2.07 -0.61 -0.57 116.25 118.75 1kx5 h VAL 54 Ca 0.27 -0.90 -0.06 0.00 0.82 0.00 0.00 66.70 66.83 1kx5 h VAL 54 Cb -0.09 1.01 -0.03 0.00 -1.52 0.00 0.00 31.29 30.66 1kx5 h VAL 54 CO -0.07 0.31 0.13 -0.07 0.02 0.00 0.00 177.57 177.90 1kx5 h LEU 55 N 0.57 0.88 -0.36 2.57 3.38 -0.96 -0.80 115.31 120.59 1kx5 h LEU 55 Ca 0.13 -0.18 -0.05 0.00 0.09 0.00 0.00 57.88 57.87 1kx5 h LEU 55 Cb 0.39 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 40.90 1kx5 h LEU 55 CO 0.01 0.87 0.03 -0.08 0.09 0.00 0.00 178.44 179.36 1kx5 h GLU 56 N 0.89 0.62 -0.39 1.13 4.81 -0.95 -1.50 114.58 119.19 1kx5 h GLU 56 Ca 0.19 -0.18 -0.01 0.00 -0.13 0.00 0.00 59.36 59.23 1kx5 h GLU 56 Cb 0.34 -0.06 -0.02 0.00 0.63 0.00 0.00 28.75 29.64 1kx5 h GLU 56 CO 0.00 0.71 0.22 -0.92 -0.73 0.00 0.00 179.01 178.30 1kx5 h TYR 57 N 0.44 0.53 -0.36 0.92 3.20 -0.73 -0.84 116.97 120.14 1kx5 h TYR 57 Ca 0.11 -0.01 -0.09 0.00 3.14 0.00 0.00 58.73 61.88 1kx5 h TYR 57 Cb 0.41 -0.17 -0.02 0.00 1.54 0.00 0.00 36.73 38.50 1kx5 h TYR 57 CO 0.03 0.40 -0.14 -0.07 -1.64 0.00 0.00 178.16 176.74 1kx5 h LEU 58 N 0.51 0.63 -0.49 2.82 3.38 -1.12 -1.87 115.31 119.18 1kx5 h LEU 58 Ca 0.14 -0.19 -0.04 0.00 0.09 0.00 0.00 57.88 57.89 1kx5 h LEU 58 Cb 0.04 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 40.60 1kx5 h LEU 58 CO -0.02 0.80 0.17 0.74 0.09 0.00 0.00 178.44 180.21 1kx5 h THR 59 N 0.59 1.22 -0.78 0.22 2.02 -0.96 -1.84 112.91 113.38 1kx5 h THR 59 Ca 0.10 -0.72 -0.02 0.00 0.77 0.00 0.00 66.41 66.54 1kx5 h THR 59 Cb 0.58 0.77 -0.04 0.00 -1.74 0.00 0.00 68.15 67.72 1kx5 h THR 59 CO 0.04 0.27 0.41 0.00 0.37 0.00 0.00 175.52 176.60 1kx5 h ALA 60 N 1.02 1.00 -0.26 6.16 0.00 -0.85 -0.87 119.26 125.46 1kx5 h ALA 60 Ca 0.16 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 1kx5 h ALA 60 Cb 0.24 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 1kx5 h ALA 60 CO -0.01 0.54 0.13 1.49 0.00 0.00 0.00 179.25 181.40 1kx5 h GLU 61 N 1.09 0.38 -0.33 0.00 4.57 -1.14 0.96 114.58 120.12 1kx5 h GLU 61 Ca 0.27 -0.06 -0.15 0.00 -1.18 0.00 0.00 59.36 58.25 1kx5 h GLU 61 Cb 0.07 -0.07 -0.01 0.00 -0.16 0.00 0.00 28.75 28.59 1kx5 h GLU 61 CO -0.04 0.38 -0.40 0.97 -1.18 0.00 0.00 179.01 178.74 1kx5 h ILE 62 N 0.29 1.28 -0.40 2.32 2.10 -1.10 -2.68 117.51 119.32 1kx5 h ILE 62 Ca 0.09 -1.57 -0.12 0.00 1.08 0.00 0.00 64.86 64.33 1kx5 h ILE 62 Cb 0.12 1.46 -0.01 0.00 -1.09 0.00 0.00 36.82 37.29 1kx5 h ILE 62 CO -0.01 0.51 -0.25 -0.07 -1.08 0.00 0.00 178.15 177.26 1kx5 h LEU 63 N 0.65 0.85 0.33 2.19 3.38 -1.00 0.12 115.31 121.83 1kx5 h LEU 63 Ca 0.05 -0.32 -0.00 0.00 0.09 0.00 0.00 57.88 57.70 1kx5 h LEU 63 Cb 0.96 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 41.45 1kx5 h LEU 63 CO 0.09 1.06 -0.30 -0.08 0.09 0.00 0.00 178.44 179.30 1kx5 h GLU 64 N 0.72 -0.63 -0.67 1.13 4.57 -0.74 0.33 114.58 119.29 1kx5 h GLU 64 Ca 0.09 0.04 -0.04 0.00 -1.18 0.00 0.00 59.36 58.27 1kx5 h GLU 64 Cb 0.78 0.14 -0.03 0.00 -0.16 0.00 0.00 28.75 29.49 1kx5 h GLU 64 CO 0.06 -0.42 0.24 -0.07 -1.18 0.00 0.00 179.01 177.65 1kx5 h LEU 65 N -0.65 0.93 -0.44 1.64 3.38 -1.39 -2.12 115.31 116.66 1kx5 h LEU 65 Ca -0.02 -0.15 -0.14 0.00 0.09 0.00 0.00 57.88 57.66 1kx5 h LEU 65 Cb 0.58 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.08 1kx5 h LEU 65 CO -0.04 0.85 -0.29 0.00 0.09 0.00 0.00 178.44 179.05 1kx5 h ALA 66 N 1.28 0.62 -0.22 1.53 0.00 -0.57 -1.27 119.26 120.63 1kx5 h ALA 66 Ca 0.22 -0.42 -0.04 0.00 0.00 0.00 0.00 54.91 54.68 1kx5 h ALA 66 Cb 0.23 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 1kx5 h ALA 66 CO -0.01 0.66 -0.04 0.78 0.00 0.00 0.00 179.25 180.64 1kx5 h GLY 67 N 0.81 0.36 1.03 0.00 0.00 -0.79 -0.50 103.07 103.99 1kx5 h GLY 67 Ca 0.09 -0.20 -0.11 0.00 0.00 0.00 0.00 47.33 47.11 1kx5 h GLY 67 CO 0.08 0.19 -0.13 3.43 0.00 0.00 0.00 176.54 180.11 1kx5 h ASN 68 N 0.33 0.89 -0.68 0.19 2.35 -0.93 -1.13 115.58 116.59 1kx5 h ASN 68 Ca 0.07 -0.37 -0.03 0.00 -0.55 0.00 0.00 56.30 55.42 1kx5 h ASN 68 Cb 0.28 -0.24 -0.03 0.00 0.05 0.00 0.00 38.32 38.38 1kx5 h ASN 68 CO 0.01 1.06 0.31 0.00 -1.65 0.00 0.00 177.43 177.15 1kx5 h ALA 69 N 0.86 0.88 -0.51 -0.83 0.00 -0.68 0.27 119.26 119.25 1kx5 h ALA 69 Ca 0.11 -0.16 -0.03 0.00 0.00 0.00 0.00 54.91 54.84 1kx5 h ALA 69 Cb 0.68 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 18.18 1kx5 h ALA 69 CO 0.05 0.47 0.22 0.00 0.00 0.00 0.00 179.25 179.99 1kx5 h ALA 70 N 1.14 0.66 -0.31 0.00 0.00 -0.93 -1.89 119.26 117.93 1kx5 h ALA 70 Ca 0.23 -0.14 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 1kx5 h ALA 70 Cb 0.16 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 1kx5 h ALA 70 CO -0.03 0.26 0.18 -0.09 0.00 0.00 0.00 179.25 179.57 1kx5 h ARG 71 N 0.69 0.42 -0.38 0.00 2.43 -0.92 0.23 114.38 116.84 1kx5 h ARG 71 Ca 0.17 -0.04 0.10 0.00 -0.81 0.00 0.00 59.98 59.41 1kx5 h ARG 71 Cb 0.17 -0.09 -0.02 0.00 -0.42 0.00 0.00 29.97 29.61 1kx5 h ARG 71 CO -0.02 0.33 0.27 -0.44 -1.51 0.00 0.00 179.97 178.61 1kx5 h ASP 72 N 0.39 0.03 -0.57 -3.80 3.32 -0.63 0.35 116.42 115.50 1kx5 h ASP 72 Ca 0.11 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.16 1kx5 h ASP 72 Cb 0.02 -0.01 0.00 0.00 0.22 0.00 0.00 39.33 39.56 1kx5 h ASP 72 CO -0.02 0.02 0.00 0.59 -1.72 0.00 0.00 179.24 178.11 1kx5 n ASN 73 N -4.43 5.54 -3.92 6.45 3.02 -0.74 -4.95 115.26 116.23 1kx5 n ASN 73 Ca 0.06 -2.87 -0.29 0.00 -0.03 0.00 0.00 54.58 51.45 1kx5 n ASN 73 Cb 0.44 -0.67 0.02 0.00 -0.61 0.00 0.00 39.78 38.96 1kx5 n ASN 73 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1kx5 n LYS 74 N 0.64 -5.10 -4.35 3.52 5.02 0.11 -5.00 118.16 113.01 1kx5 n LYS 74 Ca 0.27 0.57 -0.26 0.00 -2.02 0.00 0.00 58.31 56.87 1kx5 n LYS 74 Cb 1.15 -5.36 -0.12 0.00 -0.02 0.00 0.00 35.03 30.68 1kx5 n LYS 74 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 1kx5 s LYS 75 N -6.55 1.30 0.00 1.97 -0.14 0.75 -5.00 119.74 112.07 1kx5 s LYS 75 Ca 0.54 -1.31 0.12 0.00 -1.36 0.00 0.00 55.97 53.96 1kx5 s LYS 75 Cb -0.27 -1.65 -0.06 0.00 -1.68 0.00 0.00 37.83 34.17 1kx5 s LYS 75 CO 0.84 0.38 0.64 0.25 -0.76 0.00 0.00 175.35 176.70 1kx5 n THR 76 N 0.82 0.00 -4.51 2.17 -2.24 -1.26 -3.51 114.28 105.74 1kx5 n THR 76 Ca -0.17 -0.30 -0.33 0.00 -2.27 0.00 0.00 64.05 60.97 1kx5 n THR 76 Cb 0.54 1.09 -0.14 0.00 -2.10 0.00 0.00 70.33 69.71 1kx5 n THR 76 CO 0.00 0.00 0.00 -0.60 -0.57 0.00 0.00 175.07 173.90 1kx5 s ARG 77 N -1.83 3.38 0.06 -0.78 3.52 -1.26 -5.05 118.95 116.99 1kx5 s ARG 77 Ca 0.08 -0.67 -0.31 0.00 -0.13 0.00 0.00 55.73 54.71 1kx5 s ARG 77 Cb 0.10 -2.73 -0.06 0.00 -1.56 0.00 0.00 34.95 30.69 1kx5 s ARG 77 CO 0.39 0.10 1.27 0.42 -0.81 0.00 0.00 175.30 176.67 1kx5 s ILE 78 N 0.66 3.85 0.40 4.11 1.01 -1.26 -4.96 121.20 125.00 1kx5 s ILE 78 Ca -0.06 1.31 0.06 0.00 0.00 0.00 0.00 60.65 61.95 1kx5 s ILE 78 Cb -0.15 -3.84 -0.07 0.00 0.01 0.00 0.00 42.46 38.41 1kx5 s ILE 78 CO 0.02 0.08 0.02 0.27 0.00 0.00 0.00 174.94 175.34 1kx5 s ILE 79 N 1.32 1.68 0.30 2.92 -4.36 -1.26 -5.02 121.20 116.78 1kx5 s ILE 79 Ca 0.60 -2.00 0.06 0.00 -0.26 0.00 0.00 60.65 59.05 1kx5 s ILE 79 Cb -0.31 -2.85 0.29 0.00 1.25 0.00 0.00 42.46 40.84 1kx5 s ILE 79 CO 0.28 0.00 1.74 -0.65 0.24 0.00 0.00 174.94 176.56 1kx5 h PRO 80 N 1.81 0.60 -0.79 0.37 0.11 -1.87 -0.23 132.00 132.00 1kx5 h PRO 80 Ca -0.43 -0.04 0.16 0.00 0.11 0.00 0.00 66.00 65.80 1kx5 h PRO 80 Cb 1.25 -0.14 -0.10 0.00 0.11 0.00 0.00 31.00 32.12 1kx5 h PRO 80 CO 0.77 0.40 0.32 -0.09 -0.21 0.00 0.00 178.00 179.19 1kx5 h ARG 81 N 0.62 0.43 -0.31 1.05 9.65 -1.79 -1.10 114.38 122.93 1kx5 h ARG 81 Ca 0.59 -0.03 -0.12 0.00 -1.10 0.00 0.00 59.98 59.32 1kx5 h ARG 81 Cb 1.02 -0.10 -0.01 0.00 -1.39 0.00 0.00 29.97 29.49 1kx5 h ARG 81 CO -0.44 0.28 -0.29 0.45 2.80 0.00 0.00 179.97 182.77 1kx5 h HIS 82 N 0.44 0.75 -0.42 2.20 3.86 -1.38 0.05 115.15 120.65 1kx5 h HIS 82 Ca 0.45 -0.18 -0.04 0.00 -1.16 0.00 0.00 60.37 59.43 1kx5 h HIS 82 Cb 0.71 -0.17 -0.02 0.00 1.06 0.00 0.00 27.41 28.99 1kx5 h HIS 82 CO -0.16 0.87 0.10 -0.07 0.86 0.00 0.00 177.93 179.53 1kx5 h LEU 83 N 0.56 0.63 -0.57 2.43 3.38 -1.21 -0.47 115.31 120.06 1kx5 h LEU 83 Ca 0.07 -0.23 -0.06 0.00 0.09 0.00 0.00 57.88 57.74 1kx5 h LEU 83 Cb 0.78 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 41.34 1kx5 h LEU 83 CO 0.06 0.70 0.11 -0.61 0.09 0.00 0.00 178.44 178.79 1kx5 h GLN 84 N 0.54 0.93 -0.58 1.13 5.75 -0.92 -0.39 115.11 121.56 1kx5 h GLN 84 Ca 0.13 -0.24 -0.02 0.00 -0.15 0.00 0.00 58.65 58.37 1kx5 h GLN 84 Cb 0.32 -0.11 -0.03 0.00 1.07 0.00 0.00 27.48 28.73 1kx5 h GLN 84 CO 0.00 0.88 0.27 -0.07 -2.65 0.00 0.00 178.83 177.27 1kx5 h LEU 85 N 0.83 0.76 -0.20 -2.39 3.38 -0.91 -0.30 115.31 116.47 1kx5 h LEU 85 Ca 0.17 -0.13 0.01 0.00 0.09 0.00 0.00 57.88 58.02 1kx5 h LEU 85 Cb 0.39 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.93 1kx5 h LEU 85 CO 0.01 0.68 0.12 0.00 0.09 0.00 0.00 178.44 179.34 1kx5 h ALA 86 N 1.11 0.25 -0.18 1.53 0.00 -0.69 -2.31 119.26 118.96 1kx5 h ALA 86 Ca 0.20 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 55.06 1kx5 h ALA 86 Cb 0.13 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 1kx5 h ALA 86 CO -0.02 -0.29 -0.04 0.28 0.00 0.00 0.00 179.25 179.18 1kx5 h VAL 87 N 0.25 1.28 0.00 0.00 2.07 -0.94 -2.95 116.25 115.95 1kx5 h VAL 87 Ca 0.08 -0.99 -0.04 0.00 0.82 0.00 0.00 66.70 66.57 1kx5 h VAL 87 Cb -0.01 1.57 -0.01 0.00 -1.52 0.00 0.00 31.29 31.32 1kx5 h VAL 87 CO -0.03 0.29 -0.21 0.03 0.02 0.00 0.00 177.57 177.67 1kx5 h ARG 88 N 0.06 0.00 -0.01 1.57 2.47 -1.03 -2.55 114.38 114.89 1kx5 h ARG 88 Ca 0.05 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.77 1kx5 h ARG 88 Cb 0.46 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.78 1kx5 h ARG 88 CO 0.02 0.21 -0.17 0.09 0.56 0.00 0.00 179.97 180.68 1kx5 n ASN 89 N -3.27 0.92 -4.37 7.04 3.02 -0.88 -4.75 115.26 112.98 1kx5 n ASN 89 Ca 0.01 -0.90 -0.36 0.00 -0.03 0.00 0.00 54.58 53.30 1kx5 n ASN 89 Cb 0.49 0.05 -0.13 0.00 -0.61 0.00 0.00 39.78 39.58 1kx5 n ASN 89 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1kx5 s ASP 90 N -2.40 4.82 0.16 6.41 2.15 -0.99 -5.02 116.67 121.80 1kx5 s ASP 90 Ca 0.28 -0.38 -0.20 0.00 0.43 0.00 0.00 52.55 52.69 1kx5 s ASP 90 Cb 0.20 -1.85 0.05 0.00 -0.30 0.00 0.00 42.92 41.03 1kx5 s ASP 90 CO 0.47 -0.06 1.66 -0.08 -0.17 0.00 0.00 175.17 176.99 1kx5 h GLU 91 N 8.19 -0.10 -0.24 4.34 4.81 -1.85 -0.87 114.58 128.85 1kx5 h GLU 91 Ca -0.38 0.01 -0.08 0.00 -0.13 0.00 0.00 59.36 58.77 1kx5 h GLU 91 Cb 1.16 0.02 -0.01 0.00 0.63 0.00 0.00 28.75 30.56 1kx5 h GLU 91 CO 0.59 -0.07 -0.18 0.93 -0.73 0.00 0.00 179.01 179.56 1kx5 h GLU 92 N -0.11 0.55 -0.40 1.92 5.08 -1.95 -2.43 114.58 117.24 1kx5 h GLU 92 Ca 0.16 -0.27 -0.06 0.00 -1.00 0.00 0.00 59.36 58.19 1kx5 h GLU 92 Cb 0.35 -0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.58 1kx5 h GLU 92 CO -0.37 0.84 -0.02 -0.07 -1.00 0.00 0.00 179.01 178.39 1kx5 h LEU 93 N 0.26 0.61 -0.94 1.33 3.38 -1.78 -0.83 115.31 117.34 1kx5 h LEU 93 Ca 0.05 -0.14 0.01 0.00 0.09 0.00 0.00 57.88 57.90 1kx5 h LEU 93 Cb 0.71 -0.16 -0.05 0.00 0.09 0.00 0.00 40.66 41.25 1kx5 h LEU 93 CO 0.05 0.69 0.62 -1.13 0.09 0.00 0.00 178.44 178.76 1kx5 h ASN 94 N 0.60 1.07 -0.14 -0.43 -1.24 -0.88 0.14 115.58 114.70 1kx5 h ASN 94 Ca 0.12 -0.02 -0.08 0.00 0.71 0.00 0.00 56.30 57.03 1kx5 h ASN 94 Cb 0.41 -0.26 -0.00 0.00 0.73 0.00 0.00 38.32 39.20 1kx5 h ASN 94 CO 0.02 0.76 -0.23 0.50 -1.29 0.00 0.00 177.43 177.19 1kx5 h LYS 95 N 1.26 0.40 -0.96 6.67 3.64 -1.10 0.14 116.57 126.62 1kx5 h LYS 95 Ca 0.35 -0.25 0.07 0.00 -1.27 0.00 0.00 60.65 59.55 1kx5 h LYS 95 Cb -0.12 0.03 -0.06 0.00 -0.41 0.00 0.00 32.23 31.66 1kx5 h LYS 95 CO -0.08 0.84 0.62 1.25 -2.27 0.00 0.00 179.45 179.81 1kx5 h LEU 96 N 0.00 0.97 -3.80 5.20 5.85 -0.82 -1.74 115.31 120.97 1kx5 h LEU 96 Ca 0.01 0.01 -0.43 0.00 0.84 0.00 0.00 57.88 58.30 1kx5 h LEU 96 Cb 0.81 -0.20 -0.25 0.00 0.37 0.00 0.00 40.66 41.39 1kx5 h LEU 96 CO 0.05 0.62 0.42 0.18 -0.34 0.00 0.00 178.44 179.37 1kx5 n LEU 97 N -4.50 6.01 0.31 2.25 4.77 0.46 -4.74 117.00 121.55 1kx5 n LEU 97 Ca 0.15 -3.76 0.17 0.00 -0.03 0.00 0.00 56.01 52.54 1kx5 n LEU 97 Cb 0.20 -0.78 1.00 0.00 -2.33 0.00 0.00 43.42 41.51 1kx5 n LEU 97 CO 0.32 1.18 1.14 1.23 -1.33 0.00 0.00 177.39 179.94 1kx5 h GLY 98 N 1.12 0.00 -2.24 -0.72 0.00 -0.01 -2.45 103.07 98.77 1kx5 h GLY 98 Ca 0.51 0.00 -0.21 0.00 0.00 0.00 0.00 47.33 47.62 1kx5 h GLY 98 CO 0.93 0.00 -0.67 0.54 0.00 0.00 0.00 176.54 177.34 1kx5 n ARG 99 N -3.64 2.21 -5.00 4.80 5.12 -1.26 -5.00 116.66 113.90 1kx5 n ARG 99 Ca -0.03 -3.54 -0.28 0.00 -1.93 0.00 0.00 57.85 52.06 1kx5 n ARG 99 Cb 0.08 -1.76 -0.15 0.00 -1.16 0.00 0.00 32.46 29.47 1kx5 n ARG 99 CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 1kx5 s VAL 100 N -3.55 1.86 -0.16 1.55 1.01 -0.92 -5.12 120.40 115.06 1kx5 s VAL 100 Ca 0.42 -1.11 -0.02 0.00 0.00 0.00 0.00 61.98 61.26 1kx5 s VAL 100 Cb 0.38 -1.57 -0.02 0.00 0.00 0.00 0.00 36.38 35.18 1kx5 s VAL 100 CO -0.04 0.42 -0.08 -0.89 0.00 0.00 0.00 175.10 174.52 1kx5 s THR 101 N -0.65 3.39 -0.34 3.92 2.01 -1.26 -5.04 115.64 117.67 1kx5 s THR 101 Ca 0.09 -0.52 -0.17 0.00 0.31 0.00 0.00 61.69 61.40 1kx5 s THR 101 Cb -0.09 -2.48 -0.01 0.00 0.01 0.00 0.00 72.50 69.93 1kx5 s THR 101 CO 0.00 0.48 0.45 -0.63 -0.69 0.00 0.00 174.62 174.24 1kx5 s ILE 102 N 0.70 5.08 0.42 1.82 1.01 -1.26 -5.04 121.20 123.93 1kx5 s ILE 102 Ca -0.04 0.26 -0.26 0.00 0.00 0.00 0.00 60.65 60.61 1kx5 s ILE 102 Cb -0.15 -3.90 -0.09 0.00 0.01 0.00 0.00 42.46 38.33 1kx5 s ILE 102 CO 0.02 -0.14 1.41 0.00 0.00 0.00 0.00 174.94 176.23 1kx5 s ALA 103 N 2.24 3.35 -1.54 9.38 0.00 -1.26 -2.10 121.76 131.83 1kx5 s ALA 103 Ca 0.16 1.44 -0.02 0.00 0.00 0.00 0.00 51.96 53.55 1kx5 s ALA 103 Cb -0.16 -3.57 0.01 0.00 0.00 0.00 0.00 23.12 19.40 1kx5 s ALA 103 CO 0.12 -1.06 0.15 1.04 0.00 0.00 0.00 175.76 176.02 1kx5 n GLN 104 N 0.10 -2.58 0.00 0.00 1.13 -1.26 -4.80 117.38 109.97 1kx5 n GLN 104 Ca 0.03 0.86 -0.01 0.00 -1.94 0.00 0.00 57.00 55.95 1kx5 n GLN 104 Cb 0.41 -5.56 -0.11 0.00 0.11 0.00 0.00 30.24 25.10 1kx5 n GLN 104 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1kx5 n GLY 105 N -1.08 -1.13 7.00 1.08 0.00 -0.89 -3.13 105.19 107.03 1kx5 n GLY 105 Ca -0.18 -0.20 0.00 0.00 0.00 0.00 0.00 46.02 45.63 1kx5 n GLY 105 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1kx5 n GLY 106 N 1.44 -0.13 3.43 -0.02 0.00 -1.26 -4.57 105.19 104.08 1kx5 n GLY 106 Ca -0.13 -1.03 -0.21 0.00 0.00 0.00 0.00 46.02 44.65 1kx5 n GLY 106 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1kx5 s VAL 107 N 0.00 1.02 0.28 1.61 -7.23 -1.26 -5.03 120.40 109.80 1kx5 s VAL 107 Ca 0.00 -2.00 -0.29 0.00 -1.81 0.00 0.00 61.98 57.88 1kx5 s VAL 107 Cb 0.00 -2.73 -0.09 0.00 0.56 0.00 0.00 36.38 34.12 1kx5 s VAL 107 CO 0.00 0.00 1.00 -0.76 -0.31 0.00 0.00 175.10 175.03 1kx5 s LEU 108 N -3.46 4.52 0.13 1.32 1.43 -1.26 -4.97 118.68 116.38 1kx5 s LEU 108 Ca 0.36 2.03 -0.31 0.00 -1.03 0.00 0.00 54.13 55.18 1kx5 s LEU 108 Cb 0.08 -3.74 -0.10 0.00 0.03 0.00 0.00 46.19 42.46 1kx5 s LEU 108 CO 0.15 -0.02 1.76 -2.84 0.23 0.00 0.00 176.35 175.63 1kx5 s PRO 109 N -1.53 4.15 -0.30 1.29 0.02 -1.26 -4.94 135.00 132.44 1kx5 s PRO 109 Ca 0.45 2.53 -0.06 0.00 0.02 0.00 0.00 61.00 63.94 1kx5 s PRO 109 Cb -0.26 -3.49 0.18 0.00 0.02 0.00 0.00 34.50 30.95 1kx5 s PRO 109 CO 0.33 -0.79 0.80 1.21 -0.33 0.00 0.00 177.00 178.21 1kx5 s ASN 110 N 2.34 -0.98 -0.16 2.53 2.47 -1.26 -5.14 114.94 114.75 1kx5 s ASN 110 Ca 0.78 0.62 -0.02 0.00 0.42 0.00 0.00 52.86 54.66 1kx5 s ASN 110 Cb -0.45 1.82 -0.02 0.00 -1.45 0.00 0.00 41.25 41.15 1kx5 s ASN 110 CO 0.35 -0.18 -0.08 -0.63 -3.72 0.00 0.00 177.10 172.83 1kx5 s ILE 111 N 2.90 3.42 0.26 -5.21 1.01 -1.26 -5.08 121.20 117.24 1kx5 s ILE 111 Ca 0.11 -0.52 -0.30 0.00 0.00 0.00 0.00 60.65 59.94 1kx5 s ILE 111 Cb -0.13 -2.49 -0.11 0.00 0.01 0.00 0.00 42.46 39.75 1kx5 s ILE 111 CO -0.17 0.49 1.58 -1.10 0.00 0.00 0.00 174.94 175.75 1kx5 s GLN 112 N 0.56 4.16 0.26 2.79 -1.52 -1.26 -4.90 119.66 119.75 1kx5 s GLN 112 Ca -0.05 2.50 -0.07 0.00 -1.95 0.00 0.00 55.36 55.79 1kx5 s GLN 112 Cb -0.15 -3.06 0.47 0.00 -0.22 0.00 0.00 33.01 30.05 1kx5 s GLN 112 CO 0.03 -0.60 1.60 0.77 -0.25 0.00 0.00 175.29 176.84 1kx5 h SER 113 N 5.38 -0.58 0.05 5.90 0.02 -1.99 -0.86 113.55 121.47 1kx5 h SER 113 Ca -0.46 0.24 0.00 0.00 -0.84 0.00 0.00 61.79 60.73 1kx5 h SER 113 Cb 1.22 0.46 0.00 0.00 0.14 0.00 0.00 62.40 64.21 1kx5 h SER 113 CO 0.83 -0.26 0.00 1.33 -1.14 0.00 0.00 176.83 177.58 1kx5 n VAL 114 N -5.47 1.03 0.97 2.27 0.24 -1.26 -1.69 118.33 114.41 1kx5 n VAL 114 Ca 0.15 0.70 0.12 0.00 -2.04 0.00 0.00 64.34 63.28 1kx5 n VAL 114 Cb 0.51 -1.70 0.31 0.00 -1.47 0.00 0.00 33.84 31.49 1kx5 n VAL 114 CO 0.00 0.00 0.00 0.18 -2.14 0.00 0.00 176.83 174.87 1kx5 n LEU 115 N -2.26 0.43 -4.81 1.34 4.77 -0.33 -4.90 117.00 111.25 1kx5 n LEU 115 Ca -0.01 0.10 -0.34 0.00 -0.03 0.00 0.00 56.01 55.73 1kx5 n LEU 115 Cb 0.05 -0.29 -0.06 0.00 -2.33 0.00 0.00 43.42 40.79 1kx5 n LEU 115 CO 0.10 0.09 0.67 -0.76 -1.33 0.00 0.00 177.39 176.17 1kx5 s LEU 116 N -3.09 3.98 1.12 2.23 1.43 -0.68 -5.04 118.68 118.63 1kx5 s LEU 116 Ca 0.11 1.80 -0.17 0.00 -1.03 0.00 0.00 54.13 54.84 1kx5 s LEU 116 Cb 0.17 -4.45 0.25 0.00 0.03 0.00 0.00 46.19 42.20 1kx5 s LEU 116 CO 0.67 -0.44 1.15 -2.16 0.23 0.00 0.00 176.35 175.80 1kx5 s PRO 117 N -2.99 -0.56 0.00 1.29 0.04 -1.26 -5.04 135.00 126.48 1kx5 s PRO 117 Ca 0.61 -0.05 0.00 0.00 0.04 0.00 0.00 61.00 61.61 1kx5 s PRO 117 Cb -0.13 -1.67 0.00 0.00 0.04 0.00 0.00 34.50 32.74 1kx5 s PRO 117 CO 0.17 -3.27 0.00 1.63 0.04 0.00 0.00 177.00 175.57 1kx5 n LYS 118 N -4.45 -2.24 -1.94 4.56 4.76 -1.26 -4.98 118.16 112.61 1kx5 n LYS 118 Ca 0.12 0.00 -0.20 0.00 -2.87 0.00 0.00 58.31 55.36 1kx5 n LYS 118 Cb 0.59 0.00 -0.05 0.00 -1.84 0.00 0.00 35.03 33.73 1kx5 n LYS 118 CO 0.00 0.00 0.00 1.17 -1.37 0.00 0.00 177.40 177.20 1kx5 n LYS 119 N -0.12 -1.50 -0.37 1.97 3.00 -1.26 -0.02 118.16 119.85 1kx5 n LYS 119 Ca 0.00 1.11 0.00 0.00 -0.00 0.00 0.00 58.31 59.42 1kx5 n LYS 119 Cb 0.00 -5.59 0.00 0.00 0.00 0.00 0.00 35.03 29.44 1kx5 n LYS 119 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.40 175.03 1kx5 n THR 120 N -3.12 0.00 -3.42 3.15 5.66 -1.26 -3.11 114.28 112.18 1kx5 n THR 120 Ca -0.22 0.00 -0.15 0.00 -3.05 0.00 0.00 64.05 60.63 1kx5 n THR 120 Cb 0.67 -0.37 0.02 0.00 -1.55 0.00 0.00 70.33 69.10 1kx5 n THR 120 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 175.07 171.40 1kx5 n GLU 121 N -1.37 -1.42 -2.99 1.09 1.02 0.97 -4.99 120.64 112.95 1kx5 n GLU 121 Ca 0.00 1.01 -0.17 0.00 -0.02 0.00 0.00 57.16 57.98 1kx5 n GLU 121 Cb 0.00 -4.45 -0.01 0.00 -0.02 0.00 0.00 31.44 26.96 1kx5 n GLU 121 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 1kx5 n SER 122 N -2.32 -1.17 0.00 1.62 2.88 -1.18 -5.04 113.62 108.40 1kx5 n SER 122 Ca -0.11 -2.99 0.00 0.00 -1.33 0.00 0.00 58.87 54.44 1kx5 n SER 122 Cb 0.58 0.48 0.00 0.00 -0.75 0.00 0.00 64.21 64.52 1kx5 n SER 122 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1kx5 n SER 123 N 1.44 0.00 0.00 -3.46 2.88 -1.23 -4.30 113.62 108.95 1kx5 n SER 123 Ca 0.16 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.70 1kx5 n SER 123 Cb 0.58 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 64.04 1kx5 n SER 123 CO 0.00 0.00 0.00 2.29 -1.23 0.00 0.00 175.04 176.10 1kx5 n LYS 124 N 6.02 3.61 -0.62 -1.46 0.00 -1.26 -4.79 118.16 119.66 1kx5 n LYS 124 Ca 0.00 0.00 0.06 0.00 -0.00 0.00 0.00 58.31 58.37 1kx5 n LYS 124 Cb 0.00 -0.64 0.20 0.00 -0.00 0.00 0.00 35.03 34.59 1kx5 n LYS 124 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.40 177.83 1kx5 n SER 125 N -0.52 1.70 -2.53 -5.58 7.64 -1.26 -5.00 113.62 108.06 1kx5 n SER 125 Ca 0.00 -3.75 -0.02 0.00 1.01 0.00 0.00 58.87 56.10 1kx5 n SER 125 Cb 0.03 -0.51 0.00 0.00 -1.01 0.00 0.00 64.21 62.72 1kx5 n SER 125 CO 0.00 0.00 0.00 0.29 -3.01 0.00 0.00 175.04 172.32 1kx5 n LYS 126 N -1.04 -1.25 0.00 1.43 4.76 -1.26 -5.05 118.16 115.75 1kx5 n LYS 126 Ca 0.18 1.39 0.00 0.00 -2.87 0.00 0.00 58.31 57.01 1kx5 n LYS 126 Cb 0.71 -4.48 0.00 0.00 -1.84 0.00 0.00 35.03 29.43 1kx5 n LYS 126 CO 0.00 0.00 0.00 0.43 -1.37 0.00 0.00 177.40 176.46 1kx5 n SER 127 N -1.04 2.49 0.00 4.39 7.64 -1.26 -5.02 113.62 120.82 1kx5 n SER 127 Ca 0.04 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.92 1kx5 n SER 127 Cb 0.42 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.62 1kx5 n SER 127 CO 0.00 0.00 0.00 0.29 -3.01 0.00 0.00 175.04 172.32