#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1akk s ASP 2 N 0.00 -0.80 0.24 1.61 -1.08 -1.26 -4.90 116.67 110.49 1akk s ASP 2 Ca 0.00 1.18 -0.07 0.00 -0.52 0.00 0.00 52.55 53.15 1akk s ASP 2 Cb 0.00 1.61 0.24 0.00 -1.46 0.00 0.00 42.92 43.31 1akk s ASP 2 CO 0.00 -0.18 1.91 1.62 0.52 0.00 0.00 175.17 179.05 1akk h VAL 3 N 5.34 1.25 0.25 1.11 3.04 -1.85 0.55 116.25 125.94 1akk h VAL 3 Ca -0.24 -0.48 -0.01 0.00 -1.01 0.00 0.00 66.70 64.96 1akk h VAL 3 Cb 1.17 -0.16 0.00 0.00 -2.01 0.00 0.00 31.29 30.29 1akk h VAL 3 CO 0.14 0.25 -0.12 -0.08 -1.01 0.00 0.00 177.57 176.75 1akk h GLU 4 N 1.32 -0.32 -0.24 4.17 4.81 -1.95 0.19 114.58 122.55 1akk h GLU 4 Ca 0.35 0.02 -0.01 0.00 -0.13 0.00 0.00 59.36 59.60 1akk h GLU 4 Cb -0.13 0.07 -0.01 0.00 0.63 0.00 0.00 28.75 29.31 1akk h GLU 4 CO -0.07 -0.02 0.13 -0.22 -0.73 0.00 0.00 179.01 178.09 1akk h LYS 5 N -0.62 0.34 -0.13 1.92 3.64 -1.94 -2.87 116.57 116.91 1akk h LYS 5 Ca -0.03 -0.04 -0.01 0.00 -1.27 0.00 0.00 60.65 59.29 1akk h LYS 5 Cb 0.44 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.19 1akk h LYS 5 CO 0.06 0.32 0.05 0.78 -2.27 0.00 0.00 179.45 178.39 1akk h GLY 6 N 0.27 0.19 -0.95 5.01 0.00 -0.73 -2.98 103.07 103.89 1akk h GLY 6 Ca 0.08 -0.08 0.33 0.00 0.00 0.00 0.00 47.33 47.67 1akk h GLY 6 CO -0.01 0.08 0.27 1.70 0.00 0.00 0.00 176.54 178.57 1akk h LYS 7 N 0.18 0.02 -0.03 4.80 1.63 -0.38 -0.79 116.57 122.01 1akk h LYS 7 Ca 0.05 -0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.85 1akk h LYS 7 Cb 0.05 -0.00 0.00 0.00 -0.60 0.00 0.00 32.23 31.68 1akk h LYS 7 CO -0.00 0.01 0.00 1.17 -3.45 0.00 0.00 179.45 177.18 1akk n LYS 8 N -5.37 1.10 -0.05 1.90 3.00 -1.13 -4.53 118.16 113.08 1akk n LYS 8 Ca 0.30 -1.40 -0.21 0.00 -0.00 0.00 0.00 58.31 57.00 1akk n LYS 8 Cb 0.99 -1.29 -0.13 0.00 0.00 0.00 0.00 35.03 34.60 1akk n LYS 8 CO 0.00 0.00 0.00 0.97 0.00 0.00 0.00 177.40 178.37 1akk h ILE 9 N 2.93 1.06 -0.05 3.15 2.10 -1.18 -3.01 117.51 122.52 1akk h ILE 9 Ca 0.00 -2.30 0.03 0.00 1.08 0.00 0.00 64.86 63.67 1akk h ILE 9 Cb 0.63 2.60 -0.06 0.00 -1.09 0.00 0.00 36.82 38.89 1akk h ILE 9 CO 0.00 0.55 -0.49 0.15 -1.08 0.00 0.00 178.15 177.28 1akk h PHE 10 N -0.65 -1.43 -0.06 2.19 3.57 -1.77 0.10 116.94 118.90 1akk h PHE 10 Ca -0.29 0.05 -0.01 0.00 3.53 0.00 0.00 57.97 61.25 1akk h PHE 10 Cb 1.50 0.63 -0.00 0.00 2.79 0.00 0.00 35.95 40.87 1akk h PHE 10 CO 0.13 -0.54 -0.01 -0.39 -2.23 0.00 0.00 178.31 175.28 1akk h VAL 11 N -0.61 1.28 -0.76 1.41 -1.51 -1.80 0.23 116.25 114.49 1akk h VAL 11 Ca 0.04 -0.86 0.10 0.00 -1.23 0.00 0.00 66.70 64.74 1akk h VAL 11 Cb 0.69 1.73 -0.05 0.00 -2.13 0.00 0.00 31.29 31.53 1akk h VAL 11 CO -0.37 0.24 0.50 1.56 -1.23 0.00 0.00 177.57 178.27 1akk h GLN 12 N -0.21 0.66 -0.34 5.19 4.20 -1.49 0.19 115.11 123.32 1akk h GLN 12 Ca 0.02 -0.04 -0.14 0.00 0.06 0.00 0.00 58.65 58.54 1akk h GLN 12 Cb 0.38 -0.15 -0.00 0.00 0.30 0.00 0.00 27.48 28.01 1akk h GLN 12 CO 0.00 0.44 -0.35 0.87 -0.67 0.00 0.00 178.83 179.12 1akk h LYS 13 N 0.68 0.83 0.00 1.46 1.79 0.24 -3.44 116.57 118.13 1akk h LYS 13 Ca 0.35 -0.45 -0.05 0.00 -2.18 0.00 0.00 60.65 58.33 1akk h LYS 13 Cb 0.47 0.02 -0.05 0.00 -1.58 0.00 0.00 32.23 31.09 1akk h LYS 13 CO -0.13 1.08 -0.11 0.00 -1.08 0.00 0.00 179.45 179.22 1akk h ALA 15 N 0.00 1.06 -0.76 0.00 0.00 -0.69 -3.12 119.26 115.75 1akk h ALA 15 Ca -0.21 -0.37 0.17 0.00 0.00 0.00 0.00 54.91 54.50 1akk h ALA 15 Cb 0.88 -0.12 -0.05 0.00 0.00 0.00 0.00 17.79 18.50 1akk h ALA 15 CO -0.11 0.58 0.52 0.37 0.00 0.00 0.00 179.25 180.61 1akk h GLN 16 N 0.41 0.30 0.00 0.00 5.75 -1.92 0.97 115.11 120.63 1akk h GLN 16 Ca 0.06 -0.02 -0.24 0.00 -0.15 0.00 0.00 58.65 58.29 1akk h GLN 16 Cb 0.72 -0.07 -0.04 0.00 1.07 0.00 0.00 27.48 29.16 1akk h GLN 16 CO 0.06 0.20 -1.63 0.00 -2.65 0.00 0.00 178.83 174.81 1akk s HIS 18 N -2.73 1.03 0.18 0.00 3.76 0.34 -0.87 115.29 117.00 1akk s HIS 18 Ca -0.04 -0.73 0.08 0.00 -0.15 0.00 0.00 55.06 54.22 1akk s HIS 18 Cb 0.08 -0.56 -0.04 0.00 1.11 0.00 0.00 32.58 33.16 1akk s HIS 18 CO 0.82 -0.03 -0.16 0.99 -0.85 0.00 0.00 174.74 175.52 1akk s THR 19 N -2.83 1.72 -0.42 1.30 2.01 -1.26 -4.48 115.64 111.69 1akk s THR 19 Ca 0.08 -2.05 0.09 0.00 0.31 0.00 0.00 61.69 60.12 1akk s THR 19 Cb -0.00 -1.91 -0.10 0.00 0.01 0.00 0.00 72.50 70.50 1akk s THR 19 CO -0.01 -0.48 0.38 1.33 -0.69 0.00 0.00 174.62 175.16 1akk n VAL 20 N -0.03 0.00 0.21 3.82 0.24 -1.26 -0.19 118.33 121.11 1akk n VAL 20 Ca -0.11 -0.28 0.00 0.00 -2.04 0.00 0.00 64.34 61.91 1akk n VAL 20 Cb 0.59 0.98 0.00 0.00 -1.47 0.00 0.00 33.84 33.94 1akk n VAL 20 CO 0.00 0.00 0.00 1.21 -2.14 0.00 0.00 176.83 175.90 1akk n GLU 21 N -1.23 0.00 -3.96 7.34 2.13 -1.26 -4.19 120.64 119.46 1akk n GLU 21 Ca 0.02 0.00 -0.09 0.00 0.66 0.00 0.00 57.16 57.74 1akk n GLU 21 Cb 0.15 0.00 -0.04 0.00 0.27 0.00 0.00 31.44 31.82 1akk n GLU 21 CO 0.00 0.00 0.00 0.15 -0.41 0.00 0.00 177.13 176.87 1akk s LYS 22 N -1.88 1.72 0.00 5.31 1.02 -1.26 -4.93 119.74 119.72 1akk s LYS 22 Ca 0.00 -1.29 0.00 0.00 0.02 0.00 0.00 55.97 54.70 1akk s LYS 22 Cb 0.00 0.51 0.00 0.00 -0.52 0.00 0.00 37.83 37.82 1akk s LYS 22 CO 0.00 -0.74 0.00 0.41 -0.92 0.00 0.00 175.35 174.10 1akk n GLY 23 N -0.44 1.76 3.74 -3.33 0.00 -1.26 -4.90 105.19 100.77 1akk n GLY 23 Ca -0.02 -0.10 -0.41 0.00 0.00 0.00 0.00 46.02 45.48 1akk n GLY 23 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1akk s GLY 24 N 0.00 2.18 0.36 -0.02 0.00 -1.26 -5.02 107.32 103.55 1akk s GLY 24 Ca 0.00 1.40 0.08 0.00 0.00 0.00 0.00 44.72 46.20 1akk s GLY 24 CO 0.00 2.40 0.24 0.54 0.00 0.00 0.00 173.10 176.28 1akk s LYS 25 N -0.25 2.53 -0.80 2.90 1.02 -1.26 -4.74 119.74 119.14 1akk s LYS 25 Ca 0.62 -1.46 -0.19 0.00 0.02 0.00 0.00 55.97 54.95 1akk s LYS 25 Cb -0.44 -2.32 -0.14 0.00 -0.52 0.00 0.00 37.83 34.42 1akk s LYS 25 CO 0.43 0.04 1.96 0.72 -0.92 0.00 0.00 175.35 177.58 1akk n HIS 26 N -1.31 1.79 0.03 3.18 8.25 -1.26 -4.58 115.22 121.33 1akk n HIS 26 Ca -0.01 -1.84 -0.02 0.00 -0.26 0.00 0.00 57.72 55.58 1akk n HIS 26 Cb 0.61 -1.70 -0.01 0.00 1.12 0.00 0.00 29.99 30.01 1akk n HIS 26 CO 0.00 0.00 0.00 0.87 0.64 0.00 0.00 176.34 177.85 1akk h LYS 27 N 7.59 -0.15 0.00 -0.41 1.57 -1.90 -3.45 116.57 119.82 1akk h LYS 27 Ca 0.43 0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 59.21 1akk h LYS 27 Cb 0.57 0.03 -0.03 0.00 0.08 0.00 0.00 32.23 32.89 1akk h LYS 27 CO 1.87 -0.10 -0.22 2.41 -0.57 0.00 0.00 179.45 182.83 1akk n THR 28 N -3.88 0.00 -3.60 -0.16 -1.04 -1.25 -5.10 114.28 99.26 1akk n THR 28 Ca -0.02 -0.04 -0.12 0.00 -2.04 0.00 0.00 64.05 61.83 1akk n THR 28 Cb 0.06 0.24 -0.06 0.00 -1.82 0.00 0.00 70.33 68.74 1akk n THR 28 CO 0.00 0.00 0.00 -0.83 -0.64 0.00 0.00 175.07 173.60 1akk s GLY 29 N -0.47 -0.33 0.37 3.41 0.00 -0.05 -4.89 107.32 105.36 1akk s GLY 29 Ca 0.01 2.12 -0.19 0.00 0.00 0.00 0.00 44.72 46.67 1akk s GLY 29 CO -0.01 1.41 0.86 2.56 0.00 0.00 0.00 173.10 177.92 1akk s PRO 30 N -0.43 4.18 -0.35 2.90 0.04 -1.26 -4.43 135.00 135.65 1akk s PRO 30 Ca -0.01 0.96 -0.28 0.00 0.04 0.00 0.00 61.00 61.71 1akk s PRO 30 Cb -0.03 -2.37 -0.03 0.00 0.04 0.00 0.00 34.50 32.11 1akk s PRO 30 CO 0.00 0.09 1.98 1.21 0.04 0.00 0.00 177.00 180.33 1akk s ASN 31 N -2.13 5.54 -1.46 6.66 2.47 -1.26 -4.14 114.94 120.62 1akk s ASN 31 Ca 0.57 1.32 -0.09 0.00 0.42 0.00 0.00 52.86 55.08 1akk s ASN 31 Cb -0.11 -2.52 -0.08 0.00 -1.45 0.00 0.00 41.25 37.09 1akk s ASN 31 CO 0.16 -1.98 2.80 0.18 -3.72 0.00 0.00 177.10 174.54 1akk n LEU 32 N 11.57 7.96 0.00 3.21 4.77 0.73 -4.68 117.00 140.55 1akk n LEU 32 Ca 0.26 -4.05 0.06 0.00 -0.03 0.00 0.00 56.01 52.25 1akk n LEU 32 Cb 0.48 -1.46 0.36 0.00 -2.33 0.00 0.00 43.42 40.47 1akk n LEU 32 CO 0.68 1.78 0.73 0.00 -1.33 0.00 0.00 177.39 179.26 1akk n HIS 33 N 3.69 0.00 -3.15 -1.77 1.44 -1.26 -4.56 115.22 109.60 1akk n HIS 33 Ca 0.71 0.00 0.05 0.00 -2.01 0.00 0.00 57.72 56.48 1akk n HIS 33 Cb 0.22 0.00 -0.00 0.00 0.12 0.00 0.00 29.99 30.33 1akk n HIS 33 CO 0.00 0.00 0.00 0.20 -2.81 0.00 0.00 176.34 173.73 1akk s GLY 34 N -1.38 -0.98 0.00 -1.39 0.00 -1.26 -4.73 107.32 97.57 1akk s GLY 34 Ca 0.18 1.89 0.00 0.00 0.00 0.00 0.00 44.72 46.79 1akk s GLY 34 CO 0.14 3.97 0.00 -0.10 0.00 0.00 0.00 173.10 177.11 1akk n LEU 35 N 5.21 0.00 -3.97 0.66 7.94 -1.26 -4.63 117.00 120.95 1akk n LEU 35 Ca 0.07 0.00 -0.40 0.00 -1.11 0.00 0.00 56.01 54.57 1akk n LEU 35 Cb 0.56 0.00 0.02 0.00 0.53 0.00 0.00 43.42 44.53 1akk n LEU 35 CO -0.13 0.00 -0.16 0.49 -1.11 0.00 0.00 177.39 176.47 1akk n PHE 36 N 0.00 -1.55 0.00 1.96 3.72 -1.13 -1.25 117.46 119.21 1akk n PHE 36 Ca 0.00 0.25 0.00 0.00 -0.05 0.00 0.00 57.45 57.65 1akk n PHE 36 Cb 0.00 -3.03 0.00 0.00 -0.94 0.00 0.00 39.48 35.51 1akk n PHE 36 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1akk n GLY 37 N -2.00 3.67 3.71 1.37 0.00 -0.29 -4.96 105.19 106.69 1akk n GLY 37 Ca -0.13 -0.98 -0.32 0.00 0.00 0.00 0.00 46.02 44.60 1akk n GLY 37 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1akk s ARG 38 N 0.00 1.63 0.88 1.61 0.52 -0.38 -4.71 118.95 118.49 1akk s ARG 38 Ca 0.00 1.46 -0.14 0.00 -0.52 0.00 0.00 55.73 56.54 1akk s ARG 38 Cb 0.00 -1.80 0.13 0.00 0.52 0.00 0.00 34.95 33.80 1akk s ARG 38 CO 0.00 -2.16 1.23 0.15 0.02 0.00 0.00 175.30 174.53 1akk s LYS 39 N -4.59 1.39 0.00 3.54 1.02 -1.26 -0.25 119.74 119.59 1akk s LYS 39 Ca 0.66 -0.06 0.00 0.00 0.02 0.00 0.00 55.97 56.59 1akk s LYS 39 Cb -0.22 -1.90 0.00 0.00 -0.52 0.00 0.00 37.83 35.19 1akk s LYS 39 CO 0.55 -1.96 0.00 0.25 -0.92 0.00 0.00 175.35 173.26 1akk n THR 40 N -3.53 0.00 -1.65 2.17 -2.24 0.68 -4.20 114.28 105.51 1akk n THR 40 Ca 0.11 0.00 -0.46 0.00 -2.27 0.00 0.00 64.05 61.42 1akk n THR 40 Cb 0.60 0.00 -0.03 0.00 -2.10 0.00 0.00 70.33 68.80 1akk n THR 40 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1akk n GLY 41 N 0.45 0.66 0.00 3.38 0.00 -1.14 -4.58 105.19 103.96 1akk n GLY 41 Ca 0.00 0.53 0.00 0.00 0.00 0.00 0.00 46.02 46.55 1akk n GLY 41 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1akk n GLN 42 N 2.18 0.00 -2.68 1.61 1.13 -1.26 -4.90 117.38 113.46 1akk n GLN 42 Ca 0.13 0.00 -0.39 0.00 -1.94 0.00 0.00 57.00 54.80 1akk n GLN 42 Cb 0.29 0.00 -0.06 0.00 0.11 0.00 0.00 30.24 30.59 1akk n GLN 42 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1akk s ALA 43 N 0.00 3.29 -0.58 -1.58 0.00 -1.26 -4.97 121.76 116.65 1akk s ALA 43 Ca 0.00 0.66 -0.27 0.00 0.00 0.00 0.00 51.96 52.35 1akk s ALA 43 Cb 0.00 -3.23 -0.00 0.00 0.00 0.00 0.00 23.12 19.88 1akk s ALA 43 CO 0.00 0.07 1.61 -1.25 0.00 0.00 0.00 175.76 176.20 1akk s PRO 44 N -1.63 3.02 -0.91 0.00 0.04 -1.26 -3.89 135.00 130.36 1akk s PRO 44 Ca 0.46 0.52 -0.05 0.00 0.04 0.00 0.00 61.00 61.97 1akk s PRO 44 Cb -0.25 -4.25 -0.06 0.00 0.04 0.00 0.00 34.50 29.99 1akk s PRO 44 CO 0.31 -2.28 0.80 0.41 0.04 0.00 0.00 177.00 176.28 1akk n GLY 45 N 5.47 -0.86 3.51 0.56 0.00 -1.26 -4.91 105.19 107.70 1akk n GLY 45 Ca 0.15 0.46 -0.09 0.00 0.00 0.00 0.00 46.02 46.53 1akk n GLY 45 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1akk s PHE 46 N -3.34 0.42 -0.56 1.61 5.36 -1.25 -4.96 117.98 115.26 1akk s PHE 46 Ca 0.38 -0.77 0.05 0.00 -0.96 0.00 0.00 56.93 55.64 1akk s PHE 46 Cb -0.05 0.09 0.19 0.00 -0.34 0.00 0.00 43.02 42.92 1akk s PHE 46 CO 0.64 -0.92 0.49 2.41 -1.46 0.00 0.00 175.22 176.38 1akk n THR 47 N -0.35 0.52 -1.46 0.12 -1.04 -1.26 -4.88 114.28 105.93 1akk n THR 47 Ca -0.02 -4.35 -0.30 0.00 -2.04 0.00 0.00 64.05 57.34 1akk n THR 47 Cb 0.62 -1.97 0.10 0.00 -1.82 0.00 0.00 70.33 67.27 1akk n THR 47 CO 0.00 0.00 0.00 -0.72 -0.64 0.00 0.00 175.07 173.71 1akk s TYR 48 N -1.11 2.70 0.59 -1.42 -0.85 -1.26 -5.07 117.35 110.94 1akk s TYR 48 Ca 0.31 1.19 -0.13 0.00 -0.52 0.00 0.00 57.07 57.93 1akk s TYR 48 Cb 0.04 -3.13 -0.05 0.00 0.38 0.00 0.00 41.96 39.21 1akk s TYR 48 CO -0.15 -1.91 1.02 0.95 -1.52 0.00 0.00 175.55 173.94 1akk s THR 49 N -3.09 4.58 0.65 -3.49 -4.23 -1.26 -4.93 115.64 103.87 1akk s THR 49 Ca 0.61 0.98 0.36 0.00 -1.18 0.00 0.00 61.69 62.46 1akk s THR 49 Cb -0.15 -3.77 0.38 0.00 1.34 0.00 0.00 72.50 70.29 1akk s THR 49 CO 0.55 -0.96 2.16 0.44 -0.54 0.00 0.00 174.62 176.27 1akk h ASP 50 N 0.08 0.00 0.17 3.99 5.19 -1.97 -1.81 116.42 122.08 1akk h ASP 50 Ca -0.45 0.00 -0.01 0.00 -0.62 0.00 0.00 57.03 55.95 1akk h ASP 50 Cb 1.19 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.70 1akk h ASP 50 CO 0.61 0.00 -0.08 0.00 -3.12 0.00 0.00 179.24 176.65 1akk h ALA 51 N 1.72 -0.23 -0.40 3.45 0.00 -1.93 0.11 119.26 121.98 1akk h ALA 51 Ca 0.02 -0.06 -0.09 0.00 0.00 0.00 0.00 54.91 54.78 1akk h ALA 51 Cb 0.33 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 1akk h ALA 51 CO -0.00 -0.62 -0.09 -0.97 0.00 0.00 0.00 179.25 177.57 1akk h ASN 52 N -0.25 0.77 -0.78 0.00 -1.24 -1.66 -2.96 115.58 109.46 1akk h ASN 52 Ca -0.02 -0.36 0.18 0.00 0.71 0.00 0.00 56.30 56.81 1akk h ASN 52 Cb 0.19 -0.21 -0.12 0.00 0.73 0.00 0.00 38.32 38.91 1akk h ASN 52 CO 0.04 0.95 0.18 0.50 -1.29 0.00 0.00 177.43 177.81 1akk h LYS 53 N 0.58 0.23 -0.39 6.67 3.64 -1.25 0.12 116.57 126.18 1akk h LYS 53 Ca 0.10 -0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.46 1akk h LYS 53 Cb 0.61 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.36 1akk h LYS 53 CO 0.04 0.15 0.22 -0.91 -2.27 0.00 0.00 179.45 176.68 1akk h ASN 54 N 0.24 0.46 -3.11 4.20 2.35 -0.61 -3.41 115.58 115.70 1akk h ASN 54 Ca 0.45 -0.02 -0.54 0.00 -0.55 0.00 0.00 56.30 55.64 1akk h ASN 54 Cb 0.82 -0.12 0.00 0.00 0.05 0.00 0.00 38.32 39.07 1akk h ASN 54 CO -0.57 0.37 0.64 -0.75 -1.65 0.00 0.00 177.43 175.48 1akk s LYS 55 N -5.39 4.38 -0.40 0.81 2.47 0.42 -4.94 119.74 117.09 1akk s LYS 55 Ca -0.08 1.82 0.10 0.00 -1.56 0.00 0.00 55.97 56.25 1akk s LYS 55 Cb 0.17 -3.40 0.35 0.00 -1.46 0.00 0.00 37.83 33.49 1akk s LYS 55 CO 0.74 -0.36 0.94 0.41 0.16 0.00 0.00 175.35 177.24 1akk n GLY 56 N 3.34 2.11 3.43 5.54 0.00 -1.26 -2.89 105.19 115.46 1akk n GLY 56 Ca 0.10 -0.88 -0.24 0.00 0.00 0.00 0.00 46.02 45.01 1akk n GLY 56 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 1akk s ILE 57 N -1.24 0.35 0.18 -0.61 -4.36 -1.26 -4.95 121.20 109.31 1akk s ILE 57 Ca 0.31 -2.00 -0.30 0.00 -0.26 0.00 0.00 60.65 58.40 1akk s ILE 57 Cb 0.34 -2.38 -0.08 0.00 1.25 0.00 0.00 42.46 41.59 1akk s ILE 57 CO -0.06 0.00 1.19 0.28 0.24 0.00 0.00 174.94 176.59 1akk s THR 58 N -3.29 3.61 0.45 8.37 -1.32 -1.26 -0.23 115.64 121.97 1akk s THR 58 Ca 0.29 1.35 -0.23 0.00 -1.21 0.00 0.00 61.69 61.89 1akk s THR 58 Cb 0.02 -3.86 -0.08 0.00 -1.51 0.00 0.00 72.50 67.07 1akk s THR 58 CO 0.19 0.21 1.17 0.26 -2.21 0.00 0.00 174.62 174.24 1akk s TRP 59 N -0.03 2.91 -0.12 9.09 0.23 0.65 -4.75 118.94 126.92 1akk s TRP 59 Ca 0.53 1.54 -0.31 0.00 -2.03 0.00 0.00 56.10 55.82 1akk s TRP 59 Cb -0.32 -3.38 0.13 0.00 0.03 0.00 0.00 33.47 29.92 1akk s TRP 59 CO 0.36 -1.47 1.06 0.15 0.96 0.00 0.00 176.95 178.01 1akk s LYS 60 N -2.63 0.54 0.24 4.98 1.02 -1.26 -1.13 119.74 121.49 1akk s LYS 60 Ca 0.62 -0.13 -0.05 0.00 0.02 0.00 0.00 55.97 56.43 1akk s LYS 60 Cb -0.29 0.25 0.38 0.00 -0.52 0.00 0.00 37.83 37.65 1akk s LYS 60 CO 0.35 -0.22 1.79 1.05 -0.92 0.00 0.00 175.35 177.40 1akk h GLU 61 N 2.10 0.67 -0.53 1.68 4.11 -1.96 0.74 114.58 121.39 1akk h GLU 61 Ca -0.16 -0.04 0.10 0.00 0.07 0.00 0.00 59.36 59.33 1akk h GLU 61 Cb 1.20 -0.15 -0.11 0.00 0.50 0.00 0.00 28.75 30.19 1akk h GLU 61 CO 0.27 0.45 -0.34 1.05 0.07 0.00 0.00 179.01 180.51 1akk h GLU 62 N 0.70 -0.19 -0.31 1.06 4.11 -1.97 -0.09 114.58 117.89 1akk h GLU 62 Ca 0.38 0.01 -0.18 0.00 0.07 0.00 0.00 59.36 59.65 1akk h GLU 62 Cb 0.38 0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.67 1akk h GLU 62 CO -0.26 -0.12 -0.50 1.15 0.07 0.00 0.00 179.01 179.34 1akk h THR 63 N -0.19 1.28 -0.87 -1.06 2.02 -1.63 -3.20 112.91 109.26 1akk h THR 63 Ca 0.21 -1.68 -0.00 0.00 0.77 0.00 0.00 66.41 65.71 1akk h THR 63 Cb 0.55 1.56 -0.04 0.00 -1.74 0.00 0.00 68.15 68.48 1akk h THR 63 CO -0.64 0.55 0.54 -0.07 0.37 0.00 0.00 175.52 176.27 1akk h LEU 64 N 0.68 1.03 -0.35 2.58 3.38 -0.40 -1.83 115.31 120.40 1akk h LEU 64 Ca 0.03 -0.06 0.06 0.00 0.09 0.00 0.00 57.88 58.00 1akk h LEU 64 Cb 1.10 -0.26 -0.06 0.00 0.09 0.00 0.00 40.66 41.53 1akk h LEU 64 CO 0.11 0.78 0.00 0.00 0.09 0.00 0.00 178.44 179.43 1akk h MET 65 N 1.19 0.10 -0.06 1.13 -0.00 -1.02 0.27 114.93 116.54 1akk h MET 65 Ca 0.31 -0.01 0.04 0.00 -0.00 0.00 0.00 59.70 60.05 1akk h MET 65 Cb -0.07 -0.02 -0.05 0.00 -0.00 0.00 0.00 31.60 31.46 1akk h MET 65 CO -0.06 0.06 -0.30 0.93 -0.00 0.00 0.00 176.91 177.54 1akk h GLU 66 N 0.10 -0.40 -0.25 -0.10 4.39 -1.65 -0.10 114.58 116.57 1akk h GLU 66 Ca 0.17 0.03 -0.03 0.00 0.34 0.00 0.00 59.36 59.87 1akk h GLU 66 Cb 0.24 0.09 -0.01 0.00 -0.10 0.00 0.00 28.75 28.96 1akk h GLU 66 CO -0.29 -0.27 0.03 -0.92 -1.16 0.00 0.00 179.01 176.40 1akk h TYR 67 N -0.42 0.36 0.16 4.33 3.20 -0.26 -1.08 116.97 123.26 1akk h TYR 67 Ca 0.08 -0.02 -0.31 0.00 3.14 0.00 0.00 58.73 61.62 1akk h TYR 67 Cb 0.53 -0.11 0.01 0.00 1.54 0.00 0.00 36.73 38.70 1akk h TYR 67 CO -0.36 0.35 -1.53 -0.07 -1.64 0.00 0.00 178.16 174.92 1akk h LEU 68 N 0.35 0.53 -0.29 2.82 3.38 -0.37 -0.80 115.31 120.92 1akk h LEU 68 Ca 0.08 -0.90 0.06 0.00 0.09 0.00 0.00 57.88 57.21 1akk h LEU 68 Cb 0.20 -0.17 -0.06 0.00 0.09 0.00 0.00 40.66 40.71 1akk h LEU 68 CO 0.00 1.69 -0.11 -0.08 0.09 0.00 0.00 178.44 180.03 1akk h GLU 69 N -0.10 -0.05 -0.94 1.13 4.81 -0.90 -3.38 114.58 115.15 1akk h GLU 69 Ca -0.31 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 58.93 1akk h GLU 69 Cb 1.93 0.01 -0.20 0.00 0.63 0.00 0.00 28.75 31.12 1akk h GLU 69 CO 0.13 -0.04 -0.38 1.21 -0.73 0.00 0.00 179.01 179.20 1akk s ASN 70 N -5.17 -1.50 0.50 1.04 3.84 -0.42 -4.67 114.94 108.56 1akk s ASN 70 Ca -0.14 -0.22 0.21 0.00 0.21 0.00 0.00 52.86 52.93 1akk s ASN 70 Cb 0.13 1.93 1.31 0.00 -0.55 0.00 0.00 41.25 44.06 1akk s ASN 70 CO 0.69 -0.23 2.07 1.55 -2.79 0.00 0.00 177.10 178.40 1akk h PRO 71 N 7.48 0.00 -0.41 0.43 0.13 -1.31 -0.07 132.00 138.25 1akk h PRO 71 Ca 0.01 0.00 0.08 0.00 -0.87 0.00 0.00 66.00 65.22 1akk h PRO 71 Cb 1.19 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.30 1akk h PRO 71 CO 0.11 0.12 0.28 0.87 -0.23 0.00 0.00 178.00 179.15 1akk h LYS 72 N 0.00 0.17 0.00 0.86 1.57 -1.86 0.15 116.57 117.45 1akk h LYS 72 Ca -0.00 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.77 1akk h LYS 72 Cb 0.25 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 32.52 1akk h LYS 72 CO 0.02 0.11 0.00 1.17 -0.57 0.00 0.00 179.45 180.18 1akk n LYS 73 N -4.46 0.06 0.00 3.15 4.81 -0.04 -3.81 118.16 117.87 1akk n LYS 73 Ca 0.06 0.19 0.00 0.00 -0.87 0.00 0.00 58.31 57.69 1akk n LYS 73 Cb 0.36 -1.50 0.00 0.00 0.02 0.00 0.00 35.03 33.91 1akk n LYS 73 CO 0.00 0.00 0.00 0.98 1.17 0.00 0.00 177.40 179.55 1akk n TYR 74 N -1.45 0.00 -3.39 5.64 9.36 -0.15 -4.99 117.16 122.18 1akk n TYR 74 Ca 0.05 0.00 -0.27 0.00 3.32 0.00 0.00 57.90 61.00 1akk n TYR 74 Cb 0.18 0.22 -0.10 0.00 -0.63 0.00 0.00 39.34 39.01 1akk n TYR 74 CO 0.00 0.00 0.00 0.42 0.22 0.00 0.00 176.86 177.50 1akk s ILE 75 N -1.93 0.29 0.01 2.97 1.01 0.33 -5.02 121.20 118.87 1akk s ILE 75 Ca 0.00 -2.49 -0.05 0.00 0.00 0.00 0.00 60.65 58.11 1akk s ILE 75 Cb 0.00 -1.22 -0.29 0.00 0.01 0.00 0.00 42.46 40.97 1akk s ILE 75 CO 0.00 -1.19 0.91 1.55 0.00 0.00 0.00 174.94 176.21 1akk h PRO 76 N 5.83 0.29 -2.01 2.79 0.13 -1.66 -3.35 132.00 134.02 1akk h PRO 76 Ca 0.24 -0.49 -0.01 0.00 -0.87 0.00 0.00 66.00 64.86 1akk h PRO 76 Cb 0.92 0.18 -0.00 0.00 0.13 0.00 0.00 31.00 32.23 1akk h PRO 76 CO 0.35 1.18 -0.01 0.41 -0.23 0.00 0.00 178.00 179.69 1akk n GLY 77 N 1.66 2.22 3.24 1.56 0.00 -1.26 -4.78 105.19 107.84 1akk n GLY 77 Ca -0.16 -0.06 -0.25 0.00 0.00 0.00 0.00 46.02 45.55 1akk n GLY 77 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1akk s THR 78 N 0.36 1.63 -0.20 2.61 2.01 -1.26 -4.45 115.64 116.35 1akk s THR 78 Ca 0.03 -1.20 0.26 0.00 0.31 0.00 0.00 61.69 61.09 1akk s THR 78 Cb 0.02 -1.42 0.28 0.00 0.01 0.00 0.00 72.50 71.38 1akk s THR 78 CO 0.00 0.18 1.80 0.50 -0.69 0.00 0.00 174.62 176.41 1akk h LYS 79 N 4.83 0.00 -5.41 4.92 3.64 -1.92 -3.39 116.57 119.24 1akk h LYS 79 Ca -0.42 0.00 -0.24 0.00 -1.27 0.00 0.00 60.65 58.72 1akk h LYS 79 Cb 1.16 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 32.95 1akk h LYS 79 CO 0.44 0.00 0.74 1.41 -2.27 0.00 0.00 179.45 179.77 1akk s MET 80 N -3.52 2.15 -0.38 1.90 1.75 -1.26 -4.84 119.30 115.09 1akk s MET 80 Ca 0.01 -0.81 -0.05 0.00 -1.25 0.00 0.00 55.69 53.59 1akk s MET 80 Cb 0.09 -5.14 -0.13 0.00 2.84 0.00 0.00 34.83 32.49 1akk s MET 80 CO 0.35 -4.30 2.37 0.44 -0.65 0.00 0.00 175.02 173.23 1akk n ILE 81 N 8.15 2.17 -2.99 10.11 -0.00 -1.26 -4.90 119.36 130.65 1akk n ILE 81 Ca 0.44 -1.18 -0.40 0.00 -0.00 0.00 0.00 62.75 61.60 1akk n ILE 81 Cb 0.46 -1.95 -0.05 0.00 -0.00 0.00 0.00 39.64 38.10 1akk n ILE 81 CO 0.00 0.00 0.00 0.12 -0.00 0.00 0.00 176.55 176.67 1akk s PHE 82 N 2.31 3.67 -0.03 4.28 5.36 -1.26 -5.01 117.98 127.29 1akk s PHE 82 Ca 0.42 1.41 -0.01 0.00 -0.96 0.00 0.00 56.93 57.79 1akk s PHE 82 Cb 0.17 -2.83 -0.00 0.00 -0.34 0.00 0.00 43.02 40.01 1akk s PHE 82 CO -0.01 0.19 0.08 0.00 -1.46 0.00 0.00 175.22 174.01 1akk h ALA 83 N 6.15 -0.07 0.00 11.12 0.00 -1.97 -3.45 119.26 131.02 1akk h ALA 83 Ca -0.43 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.48 1akk h ALA 83 Cb 1.20 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.01 1akk h ALA 83 CO 0.73 -0.07 0.00 0.41 0.00 0.00 0.00 179.25 180.32 1akk n GLY 84 N 1.72 0.55 3.01 0.00 0.00 -1.26 -4.91 105.19 104.29 1akk n GLY 84 Ca -0.00 -0.94 -0.17 0.00 0.00 0.00 0.00 46.02 44.91 1akk n GLY 84 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1akk n ILE 85 N -0.30 0.00 0.00 -0.61 5.41 -1.26 -5.11 119.36 117.49 1akk n ILE 85 Ca 0.00 -2.10 0.00 0.00 1.00 0.00 0.00 62.75 61.65 1akk n ILE 85 Cb 0.00 1.10 0.00 0.00 -0.71 0.00 0.00 39.64 40.03 1akk n ILE 85 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 176.55 176.84 1akk n LYS 86 N -0.57 0.00 0.00 0.38 5.02 -1.26 -4.94 118.16 116.78 1akk n LYS 86 Ca 0.06 0.57 0.00 0.00 -2.02 0.00 0.00 58.31 56.92 1akk n LYS 86 Cb 0.56 -1.12 0.00 0.00 -0.02 0.00 0.00 35.03 34.44 1akk n LYS 86 CO 0.00 0.00 0.00 1.17 -0.52 0.00 0.00 177.40 178.05 1akk n LYS 87 N -1.42 0.00 0.00 1.97 4.81 -1.26 -5.00 118.16 117.26 1akk n LYS 87 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 1akk n LYS 87 Cb 0.00 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.05 1akk n LYS 87 CO 0.00 0.00 0.00 1.17 1.17 0.00 0.00 177.40 179.74 1akk n LYS 88 N 0.00 0.86 0.08 1.64 4.81 -1.26 -4.68 118.16 119.61 1akk n LYS 88 Ca 0.00 0.00 -0.13 0.00 -0.87 0.00 0.00 58.31 57.31 1akk n LYS 88 Cb 0.00 -0.67 -0.06 0.00 0.02 0.00 0.00 35.03 34.32 1akk n LYS 88 CO 0.00 0.00 0.00 1.15 1.17 0.00 0.00 177.40 179.72 1akk h THR 89 N 0.00 1.45 -0.67 3.15 2.02 -2.01 -3.36 112.91 113.49 1akk h THR 89 Ca 0.00 -2.63 0.14 0.00 0.77 0.00 0.00 66.41 64.69 1akk h THR 89 Cb 0.34 2.55 -0.12 0.00 -1.74 0.00 0.00 68.15 69.18 1akk h THR 89 CO 0.00 0.78 -0.08 1.05 0.37 0.00 0.00 175.52 177.63 1akk h GLU 90 N 0.16 0.05 0.00 6.66 -0.00 -1.95 0.88 114.58 120.39 1akk h GLU 90 Ca -0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.28 1akk h GLU 90 Cb 1.65 -0.01 0.00 0.00 -0.00 0.00 0.00 28.75 30.39 1akk h GLU 90 CO 0.16 0.03 0.00 2.89 -0.00 0.00 0.00 179.01 182.10 1akk n ARG 91 N -5.38 0.51 -0.07 1.06 1.85 -1.26 -0.86 116.66 112.51 1akk n ARG 91 Ca 0.10 0.00 -0.13 0.00 -1.00 0.00 0.00 57.85 56.82 1akk n ARG 91 Cb 0.38 -1.49 -0.06 0.00 -1.05 0.00 0.00 32.46 30.24 1akk n ARG 91 CO 0.00 0.00 0.00 -1.91 -0.01 0.00 0.00 177.63 175.71 1akk n GLU 92 N -0.99 0.33 0.05 2.89 2.13 0.11 -4.49 120.64 120.67 1akk n GLU 92 Ca 0.12 0.11 -0.11 0.00 0.66 0.00 0.00 57.16 57.94 1akk n GLU 92 Cb 0.05 -1.15 -0.08 0.00 0.27 0.00 0.00 31.44 30.54 1akk n GLU 92 CO 0.00 0.00 0.00 -0.44 -0.41 0.00 0.00 177.13 176.28 1akk h ASP 93 N -0.28 -0.17 -0.21 4.31 5.19 0.44 0.61 116.42 126.31 1akk h ASP 93 Ca -0.35 -0.36 -0.00 0.00 -0.62 0.00 0.00 57.03 55.70 1akk h ASP 93 Cb 1.40 0.05 -0.01 0.00 0.18 0.00 0.00 39.33 40.95 1akk h ASP 93 CO -0.14 0.39 0.12 0.25 -3.12 0.00 0.00 179.24 176.74 1akk h LEU 94 N -0.86 0.26 -1.57 1.55 6.46 -1.26 -1.76 115.31 118.14 1akk h LEU 94 Ca -0.02 -0.06 -0.00 0.00 -0.12 0.00 0.00 57.88 57.68 1akk h LEU 94 Cb 0.53 -0.07 -0.02 0.00 -0.73 0.00 0.00 40.66 40.37 1akk h LEU 94 CO 0.03 0.24 0.23 0.40 -0.62 0.00 0.00 178.44 178.72 1akk h ILE 95 N 0.25 1.11 -0.52 4.05 2.04 -1.68 -0.92 117.51 121.85 1akk h ILE 95 Ca 0.08 -0.26 -0.03 0.00 1.00 0.00 0.00 64.86 65.64 1akk h ILE 95 Cb 0.04 0.58 -0.02 0.00 -0.74 0.00 0.00 36.82 36.67 1akk h ILE 95 CO -0.01 0.12 0.20 0.00 0.00 0.00 0.00 178.15 178.45 1akk h ALA 96 N 1.72 0.67 0.28 1.87 0.00 0.11 0.75 119.26 124.67 1akk h ALA 96 Ca 0.14 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 1akk h ALA 96 Cb -0.01 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 17.58 1akk h ALA 96 CO -0.03 0.29 -0.13 -0.92 0.00 0.00 0.00 179.25 178.46 1akk h TYR 97 N 0.70 -0.35 -0.47 0.00 3.20 -1.03 -3.09 116.97 115.93 1akk h TYR 97 Ca 0.17 -0.01 -0.03 0.00 3.14 0.00 0.00 58.73 62.01 1akk h TYR 97 Cb 0.21 0.11 -0.02 0.00 1.54 0.00 0.00 36.73 38.57 1akk h TYR 97 CO 0.01 0.01 0.18 -0.07 -1.64 0.00 0.00 178.16 176.64 1akk h LEU 98 N -0.79 0.62 -2.67 2.82 3.38 -1.10 0.16 115.31 117.73 1akk h LEU 98 Ca -0.04 -0.07 -0.00 0.00 0.09 0.00 0.00 57.88 57.86 1akk h LEU 98 Cb 0.51 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 41.10 1akk h LEU 98 CO 0.06 0.57 -0.00 0.11 0.09 0.00 0.00 178.44 179.27 1akk h LYS 99 N 0.67 0.00 0.00 1.13 1.57 -0.93 -0.86 116.57 118.15 1akk h LYS 99 Ca 0.16 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.93 1akk h LYS 99 Cb 0.15 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.46 1akk h LYS 99 CO -0.01 0.00 -0.07 -0.22 -0.57 0.00 0.00 179.45 178.58 1akk h LYS 100 N 0.00 0.00 0.07 3.15 1.63 -0.67 -3.40 116.57 117.34 1akk h LYS 100 Ca -0.00 0.00 0.02 0.00 -0.85 0.00 0.00 60.65 59.82 1akk h LYS 100 Cb 0.10 0.00 -0.04 0.00 -0.60 0.00 0.00 32.23 31.69 1akk h LYS 100 CO 0.00 0.71 -0.27 0.00 -3.45 0.00 0.00 179.45 176.44 1akk h ALA 101 N -0.31 -0.43 -0.06 5.00 0.00 -0.06 0.27 119.26 123.67 1akk h ALA 101 Ca -0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.83 1akk h ALA 101 Cb 0.74 0.46 -0.02 0.00 0.00 0.00 0.00 17.79 18.97 1akk h ALA 101 CO -0.01 -0.80 0.04 0.25 0.00 0.00 0.00 179.25 178.73 1akk n THR 102 N -5.39 1.09 0.05 0.00 -2.24 -0.43 -4.20 114.28 103.17 1akk n THR 102 Ca -0.06 -0.12 0.00 0.00 -2.27 0.00 0.00 64.05 61.60 1akk n THR 102 Cb 0.30 -0.95 0.00 0.00 -2.10 0.00 0.00 70.33 67.58 1akk n THR 102 CO 0.00 0.00 0.00 -3.20 -0.57 0.00 0.00 175.07 171.30 1akk n ASN 103 N 0.38 -0.86 0.00 3.42 5.15 -1.14 -4.59 115.26 117.62 1akk n ASN 103 Ca 0.04 0.28 0.00 0.00 -0.60 0.00 0.00 54.58 54.30 1akk n ASN 103 Cb 0.56 1.05 0.00 0.00 -0.53 0.00 0.00 39.78 40.86 1akk n ASN 103 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04