#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1lqb s ASP 2 N 0.00 6.71 -0.07 3.17 1.01 -1.26 -1.27 116.67 124.96 1lqb s ASP 2 Ca 0.00 1.05 0.02 0.00 0.71 0.00 0.00 52.55 54.34 1lqb s ASP 2 Cb 0.00 -2.28 -0.02 0.00 1.01 0.00 0.00 42.92 41.63 1lqb s ASP 2 CO 0.00 -0.08 -0.12 -0.69 0.21 0.00 0.00 175.17 174.49 1lqb s VAL 3 N -1.79 3.20 -0.19 -1.27 1.01 0.42 -4.42 120.40 117.36 1lqb s VAL 3 Ca 0.47 -0.66 -0.05 0.00 0.00 0.00 0.00 61.98 61.74 1lqb s VAL 3 Cb -0.12 -2.28 -0.03 0.00 0.00 0.00 0.00 36.38 33.95 1lqb s VAL 3 CO 0.20 0.58 0.01 -0.36 0.00 0.00 0.00 175.10 175.52 1lqb s PHE 4 N -0.55 3.08 0.25 5.22 0.40 -0.41 -1.71 117.98 124.26 1lqb s PHE 4 Ca 0.08 -0.30 0.05 0.00 -0.60 0.00 0.00 56.93 56.15 1lqb s PHE 4 Cb -0.12 -2.05 -0.05 0.00 0.51 0.00 0.00 43.02 41.30 1lqb s PHE 4 CO 0.02 -0.11 -0.03 -0.51 0.70 0.00 0.00 175.22 175.28 1lqb s LEU 5 N 0.73 2.34 -0.25 -0.37 1.43 0.64 -1.36 118.68 121.85 1lqb s LEU 5 Ca 0.00 -1.20 0.00 0.00 -1.03 0.00 0.00 54.13 51.91 1lqb s LEU 5 Cb -0.14 -0.45 0.07 0.00 0.03 0.00 0.00 46.19 45.70 1lqb s LEU 5 CO 0.02 -0.42 -0.01 -0.04 0.23 0.00 0.00 176.35 176.13 1lqb s MET 6 N -3.79 1.30 -0.29 1.70 -1.94 0.56 -2.02 119.30 114.81 1lqb s MET 6 Ca 0.28 -0.98 -0.18 0.00 -1.71 0.00 0.00 55.69 53.11 1lqb s MET 6 Cb 0.05 -2.47 -0.02 0.00 2.01 0.00 0.00 34.83 34.40 1lqb s MET 6 CO 0.10 -0.69 0.51 0.42 -0.01 0.00 0.00 175.02 175.35 1lqb s ILE 7 N 1.47 5.05 -0.04 2.53 1.01 0.51 -0.06 121.20 131.67 1lqb s ILE 7 Ca -0.01 0.67 0.05 0.00 0.00 0.00 0.00 60.65 61.36 1lqb s ILE 7 Cb -0.18 -3.87 -0.01 0.00 0.01 0.00 0.00 42.46 38.41 1lqb s ILE 7 CO -0.09 -0.03 -0.19 -0.13 0.00 0.00 0.00 174.94 174.50 1lqb s ARG 8 N 2.34 1.90 -0.12 2.79 0.52 -0.15 0.18 118.95 126.42 1lqb s ARG 8 Ca 0.20 -0.69 -0.05 0.00 -0.52 0.00 0.00 55.73 54.67 1lqb s ARG 8 Cb -0.15 -1.67 0.05 0.00 0.52 0.00 0.00 34.95 33.70 1lqb s ARG 8 CO 0.11 0.31 0.26 0.50 0.02 0.00 0.00 175.30 176.49 1lqb s ARG 9 N -0.10 0.19 5.52 3.54 3.52 -0.61 -0.94 118.95 130.08 1lqb s ARG 9 Ca -0.02 0.61 0.00 0.00 -0.13 0.00 0.00 55.73 56.20 1lqb s ARG 9 Cb -0.11 -0.09 0.00 0.00 -1.56 0.00 0.00 34.95 33.19 1lqb s ARG 9 CO 0.02 -0.21 0.00 0.72 -0.81 0.00 0.00 175.30 175.02 1lqb n HIS 10 N 4.63 0.00 -1.20 5.12 8.25 0.99 -0.64 115.22 132.37 1lqb n HIS 10 Ca -0.18 0.00 -0.05 0.00 -0.26 0.00 0.00 57.72 57.23 1lqb n HIS 10 Cb 0.52 0.00 0.24 0.00 1.12 0.00 0.00 29.99 31.87 1lqb n HIS 10 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1lqb n LYS 11 N 11.50 2.67 -5.09 -0.41 5.02 -1.26 -0.88 118.16 129.70 1lqb n LYS 11 Ca 0.00 -3.06 -0.32 0.00 -2.02 0.00 0.00 58.31 52.91 1lqb n LYS 11 Cb 0.00 -1.99 -0.16 0.00 -0.02 0.00 0.00 35.03 32.87 1lqb n LYS 11 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 1lqb s THR 12 N -3.09 2.43 -0.10 -0.18 2.01 0.19 -5.09 115.64 111.81 1lqb s THR 12 Ca 0.49 -0.92 -0.02 0.00 0.31 0.00 0.00 61.69 61.55 1lqb s THR 12 Cb 0.41 -1.93 0.03 0.00 0.01 0.00 0.00 72.50 71.02 1lqb s THR 12 CO 0.07 0.56 0.00 -0.89 -0.69 0.00 0.00 174.62 173.68 1lqb s THR 13 N -0.07 0.46 -0.24 -0.82 2.01 -1.26 -1.57 115.64 114.14 1lqb s THR 13 Ca -0.05 -0.06 -0.11 0.00 0.31 0.00 0.00 61.69 61.78 1lqb s THR 13 Cb -0.14 -0.69 -0.05 0.00 0.01 0.00 0.00 72.50 71.63 1lqb s THR 13 CO 0.04 0.16 0.18 -0.63 -0.69 0.00 0.00 174.62 173.68 1lqb s ILE 14 N 1.93 5.35 -0.24 1.82 1.01 0.13 -4.91 121.20 126.28 1lqb s ILE 14 Ca 0.04 0.21 -0.14 0.00 0.00 0.00 0.00 60.65 60.75 1lqb s ILE 14 Cb -0.13 -3.52 -0.04 0.00 0.01 0.00 0.00 42.46 38.78 1lqb s ILE 14 CO -0.06 0.33 0.33 -0.36 0.00 0.00 0.00 174.94 175.18 1lqb s PHE 15 N 1.15 3.30 0.30 3.97 0.40 -1.26 -0.36 117.98 125.48 1lqb s PHE 15 Ca 0.08 0.43 -0.19 0.00 -0.60 0.00 0.00 56.93 56.65 1lqb s PHE 15 Cb -0.14 -2.48 0.02 0.00 0.51 0.00 0.00 43.02 40.93 1lqb s PHE 15 CO 0.05 -0.09 0.72 -0.08 0.70 0.00 0.00 175.22 176.52 1lqb s THR 16 N 1.58 0.00 0.07 0.64 -1.32 -0.86 -5.03 115.64 110.72 1lqb s THR 16 Ca 0.14 -1.03 -0.00 0.00 -1.21 0.00 0.00 61.69 59.59 1lqb s THR 16 Cb -0.15 -2.17 -0.04 0.00 -1.51 0.00 0.00 72.50 68.62 1lqb s THR 16 CO 0.08 0.00 -0.03 1.51 -2.21 0.00 0.00 174.62 173.97 1lqb s ASP 17 N -2.96 0.63 0.21 8.08 -4.77 -1.26 -0.26 116.67 116.35 1lqb s ASP 17 Ca 0.13 -1.02 -0.17 0.00 -3.30 0.00 0.00 52.55 48.18 1lqb s ASP 17 Cb -0.05 0.18 0.02 0.00 -1.09 0.00 0.00 42.92 41.98 1lqb s ASP 17 CO 0.08 -0.58 0.53 0.00 0.70 0.00 0.00 175.17 175.89 1lqb s ALA 18 N -3.86 -0.84 0.25 2.11 0.00 -0.69 -4.97 121.76 113.76 1lqb s ALA 18 Ca 0.10 -0.33 -0.30 0.00 0.00 0.00 0.00 51.96 51.43 1lqb s ALA 18 Cb 0.07 0.88 -0.09 0.00 0.00 0.00 0.00 23.12 23.98 1lqb s ALA 18 CO -0.08 -0.82 1.16 0.15 0.00 0.00 0.00 175.76 176.17 1lqb s LYS 19 N -3.90 4.55 0.60 0.00 1.02 -1.26 -0.44 119.74 120.31 1lqb s LYS 19 Ca 0.11 1.89 0.29 0.00 0.02 0.00 0.00 55.97 58.29 1lqb s LYS 19 Cb -0.01 -3.19 1.68 0.00 -0.52 0.00 0.00 37.83 35.79 1lqb s LYS 19 CO -0.00 0.05 2.09 1.49 -0.92 0.00 0.00 175.35 178.06 1lqb h GLU 20 N 4.24 0.00 0.00 1.68 4.81 -1.51 0.20 114.58 124.00 1lqb h GLU 20 Ca -0.46 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 58.77 1lqb h GLU 20 Cb 1.21 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.59 1lqb h GLU 20 CO 0.69 0.00 -0.34 -1.13 -0.73 0.00 0.00 179.01 177.50 1lqb n SER 21 N -3.73 0.37 -4.82 1.04 3.41 -1.26 -1.38 113.62 107.25 1lqb n SER 21 Ca 0.01 0.03 -0.31 0.00 -0.26 0.00 0.00 58.87 58.34 1lqb n SER 21 Cb 0.33 -0.01 0.06 0.00 -0.26 0.00 0.00 64.21 64.33 1lqb n SER 21 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1lqb s SER 22 N -3.12 5.24 0.47 4.04 1.04 0.68 -4.75 113.70 117.29 1lqb s SER 22 Ca 0.12 1.55 0.01 0.00 0.48 0.00 0.00 55.95 58.11 1lqb s SER 22 Cb 0.18 -2.41 0.01 0.00 0.10 0.00 0.00 66.02 63.89 1lqb s SER 22 CO 0.65 -1.53 0.68 0.42 0.98 0.00 0.00 173.24 174.44 1lqb s THR 23 N -3.07 3.61 0.28 2.02 -4.23 -1.26 -1.18 115.64 111.81 1lqb s THR 23 Ca 0.58 -0.59 -0.04 0.00 -1.18 0.00 0.00 61.69 60.47 1lqb s THR 23 Cb -0.14 -3.33 0.25 0.00 1.34 0.00 0.00 72.50 70.62 1lqb s THR 23 CO 0.55 -0.22 1.94 0.58 -0.54 0.00 0.00 174.62 176.93 1lqb h VAL 24 N 0.35 1.23 -0.32 2.29 2.07 -1.10 -0.87 116.25 119.90 1lqb h VAL 24 Ca -0.45 -0.45 0.00 0.00 0.82 0.00 0.00 66.70 66.63 1lqb h VAL 24 Cb 1.27 -0.04 -0.02 0.00 -1.52 0.00 0.00 31.29 30.98 1lqb h VAL 24 CO 0.55 0.23 0.21 0.15 0.02 0.00 0.00 177.57 178.73 1lqb h PHE 25 N 1.19 0.40 -0.22 1.57 3.57 -1.59 0.16 116.94 122.02 1lqb h PHE 25 Ca 0.32 0.01 -0.04 0.00 3.53 0.00 0.00 57.97 61.79 1lqb h PHE 25 Cb -0.11 -0.13 -0.01 0.00 2.79 0.00 0.00 35.95 38.48 1lqb h PHE 25 CO 0.00 0.25 -0.06 0.93 -2.23 0.00 0.00 178.31 177.21 1lqb h GLU 26 N 0.43 0.33 -0.57 1.11 5.08 -1.67 -1.24 114.58 118.06 1lqb h GLU 26 Ca 0.12 -0.07 -0.10 0.00 -1.00 0.00 0.00 59.36 58.31 1lqb h GLU 26 Cb -0.05 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.13 1lqb h GLU 26 CO -0.03 0.41 -0.04 1.25 -1.00 0.00 0.00 179.01 179.60 1lqb h LEU 27 N 0.32 1.01 -1.39 1.33 5.85 -0.30 -1.89 115.31 120.24 1lqb h LEU 27 Ca 0.07 -0.30 -0.03 0.00 0.84 0.00 0.00 57.88 58.46 1lqb h LEU 27 Cb 0.31 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 41.05 1lqb h LEU 27 CO 0.01 1.08 0.07 0.11 -0.34 0.00 0.00 178.44 179.38 1lqb h LYS 28 N 0.93 0.48 -0.47 1.25 1.57 -0.00 -1.35 116.57 118.98 1lqb h LYS 28 Ca 0.16 -0.07 -0.01 0.00 -1.87 0.00 0.00 60.65 58.85 1lqb h LYS 28 Cb 0.60 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.80 1lqb h LYS 28 CO 0.04 0.45 0.23 0.00 -0.57 0.00 0.00 179.45 179.60 1lqb h ARG 29 N 0.47 0.66 -0.91 3.15 2.47 -0.51 0.22 114.38 119.93 1lqb h ARG 29 Ca 0.11 -0.09 0.04 0.00 -1.26 0.00 0.00 59.98 58.78 1lqb h ARG 29 Cb 0.20 -0.12 -0.06 0.00 -1.65 0.00 0.00 29.97 28.34 1lqb h ARG 29 CO -0.00 0.55 0.59 0.82 0.56 0.00 0.00 179.97 182.49 1lqb h ILE 30 N 0.61 1.14 -0.61 2.04 1.08 -0.61 -1.83 117.51 119.32 1lqb h ILE 30 Ca 0.16 -0.39 -0.09 0.00 -0.39 0.00 0.00 64.86 64.16 1lqb h ILE 30 Cb 0.10 -0.09 -0.02 0.00 -3.07 0.00 0.00 36.82 33.73 1lqb h ILE 30 CO -0.02 0.21 0.05 0.58 -0.69 0.00 0.00 178.15 178.27 1lqb h VAL 31 N 1.13 1.26 -0.80 1.67 2.07 -0.79 -2.94 116.25 117.85 1lqb h VAL 31 Ca 0.37 -1.08 -0.03 0.00 0.82 0.00 0.00 66.70 66.78 1lqb h VAL 31 Cb 0.03 0.74 -0.04 0.00 -1.52 0.00 0.00 31.29 30.50 1lqb h VAL 31 CO -0.13 0.40 0.39 -0.08 0.02 0.00 0.00 177.57 178.17 1lqb h GLU 32 N 0.96 1.15 0.00 1.57 4.81 -0.20 0.27 114.58 123.14 1lqb h GLU 32 Ca 0.18 -0.17 -0.02 0.00 -0.13 0.00 0.00 59.36 59.23 1lqb h GLU 32 Cb 0.49 -0.21 -0.00 0.00 0.63 0.00 0.00 28.75 29.66 1lqb h GLU 32 CO 0.02 0.89 -0.08 0.78 -0.73 0.00 0.00 179.01 179.89 1lqb h GLY 33 N 1.13 0.00 0.02 1.92 0.00 -1.18 0.20 103.07 105.17 1lqb h GLY 33 Ca 0.28 0.00 -0.38 0.00 0.00 0.00 0.00 47.33 47.22 1lqb h GLY 33 CO -0.04 0.00 -2.10 1.39 0.00 0.00 0.00 176.54 175.79 1lqb n ILE 34 N -3.70 1.54 0.21 2.60 5.41 -0.69 -4.61 119.36 120.12 1lqb n ILE 34 Ca -0.02 -0.29 0.11 0.00 1.00 0.00 0.00 62.75 63.55 1lqb n ILE 34 Cb 0.18 -1.90 0.22 0.00 -0.71 0.00 0.00 39.64 37.43 1lqb n ILE 34 CO 0.00 0.00 0.00 0.18 0.00 0.00 0.00 176.55 176.73 1lqb n LEU 35 N -4.22 3.44 -3.67 1.39 4.77 0.86 -5.00 117.00 114.58 1lqb n LEU 35 Ca -0.46 -1.56 -0.21 0.00 -0.03 0.00 0.00 56.01 53.74 1lqb n LEU 35 Cb 0.83 -0.26 0.04 0.00 -2.33 0.00 0.00 43.42 41.70 1lqb n LEU 35 CO 0.11 0.76 -0.02 0.29 -1.33 0.00 0.00 177.39 177.20 1lqb n LYS 36 N 1.43 -5.31 -4.23 3.23 4.76 0.06 -4.99 118.16 113.11 1lqb n LYS 36 Ca 0.19 0.66 -0.20 0.00 -2.87 0.00 0.00 58.31 56.09 1lqb n LYS 36 Cb 0.59 -5.33 -0.16 0.00 -1.84 0.00 0.00 35.03 28.29 1lqb n LYS 36 CO 0.00 0.00 0.00 1.03 -1.37 0.00 0.00 177.40 177.06 1lqb s ARG 37 N -5.93 0.83 0.78 1.97 1.81 -1.25 -5.06 118.95 112.11 1lqb s ARG 37 Ca 0.06 -0.17 -0.13 0.00 -1.72 0.00 0.00 55.73 53.78 1lqb s ARG 37 Cb -0.03 -0.81 0.07 0.00 -0.45 0.00 0.00 34.95 33.73 1lqb s ARG 37 CO 0.80 -0.01 1.16 -2.14 -0.68 0.00 0.00 175.30 174.43 1lqb s PRO 38 N 0.62 1.89 0.41 3.54 0.02 -1.26 -4.03 135.00 136.18 1lqb s PRO 38 Ca -0.09 1.58 0.07 0.00 0.02 0.00 0.00 61.00 62.58 1lqb s PRO 38 Cb -0.12 -1.82 0.85 0.00 0.02 0.00 0.00 34.50 33.43 1lqb s PRO 38 CO 0.00 -1.99 2.05 -1.35 -0.33 0.00 0.00 177.00 175.38 1lqb h PRO 39 N -0.85 0.56 0.00 5.54 0.11 -1.95 -1.58 132.00 133.84 1lqb h PRO 39 Ca -0.46 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.62 1lqb h PRO 39 Cb 1.27 -0.13 0.00 0.00 0.11 0.00 0.00 31.00 32.26 1lqb h PRO 39 CO 0.48 0.37 0.00 -0.40 -0.21 0.00 0.00 178.00 178.24 1lqb n ASP 40 N -4.47 0.00 0.00 -2.05 5.75 -1.26 -2.10 116.55 112.42 1lqb n ASP 40 Ca 0.04 -1.53 0.00 0.00 -0.01 0.00 0.00 54.79 53.29 1lqb n ASP 40 Cb 0.08 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.17 1lqb n ASP 40 CO 0.00 0.00 0.00 -0.62 -0.11 0.00 0.00 177.20 176.47 1lqb n GLU 41 N -0.64 2.45 -4.51 0.11 1.02 -0.60 -4.94 120.64 113.52 1lqb n GLU 41 Ca 0.06 -1.34 -0.30 0.00 -0.02 0.00 0.00 57.16 55.56 1lqb n GLU 41 Cb 0.03 -0.96 -0.12 0.00 -0.02 0.00 0.00 31.44 30.36 1lqb n GLU 41 CO 0.00 0.00 0.00 -0.65 1.18 0.00 0.00 177.13 177.66 1lqb s GLN 42 N -0.84 1.87 -0.14 3.49 -0.21 -0.89 -0.68 119.66 122.25 1lqb s GLN 42 Ca 0.00 -1.11 -0.00 0.00 0.02 0.00 0.00 55.36 54.27 1lqb s GLN 42 Cb 0.00 -2.11 0.03 0.00 1.00 0.00 0.00 33.01 31.93 1lqb s GLN 42 CO 0.00 0.51 -0.07 1.03 -2.12 0.00 0.00 175.29 174.64 1lqb s ARG 43 N -1.76 1.51 -0.07 2.91 0.52 0.27 -4.94 118.95 117.39 1lqb s ARG 43 Ca 0.16 -0.38 0.01 0.00 -0.52 0.00 0.00 55.73 55.00 1lqb s ARG 43 Cb -0.10 -1.78 -0.03 0.00 0.52 0.00 0.00 34.95 33.55 1lqb s ARG 43 CO 0.07 -0.34 -0.07 -0.51 0.02 0.00 0.00 175.30 174.47 1lqb s LEU 44 N 1.67 3.16 0.07 2.53 1.43 -1.26 -0.70 118.68 125.58 1lqb s LEU 44 Ca 0.03 -0.03 0.04 0.00 -1.03 0.00 0.00 54.13 53.15 1lqb s LEU 44 Cb -0.14 -1.69 -0.03 0.00 0.03 0.00 0.00 46.19 44.36 1lqb s LEU 44 CO -0.08 0.36 -0.12 -0.31 0.23 0.00 0.00 176.35 176.43 1lqb s TYR 45 N -0.77 1.06 -0.36 0.29 1.51 0.16 -0.96 117.35 118.28 1lqb s TYR 45 Ca 0.12 -0.51 -0.01 0.00 -1.01 0.00 0.00 57.07 55.66 1lqb s TYR 45 Cb -0.11 -0.60 0.09 0.00 -0.11 0.00 0.00 41.96 41.23 1lqb s TYR 45 CO 0.01 0.01 0.10 0.21 -1.11 0.00 0.00 175.55 174.78 1lqb s LYS 46 N -1.92 2.05 7.82 -0.62 2.20 -0.84 0.29 119.74 128.73 1lqb s LYS 46 Ca -0.02 -1.64 0.00 0.00 -0.36 0.00 0.00 55.97 53.95 1lqb s LYS 46 Cb -0.09 -3.36 0.00 0.00 -1.51 0.00 0.00 37.83 32.88 1lqb s LYS 46 CO 0.01 -0.88 0.00 -0.25 -0.36 0.00 0.00 175.35 173.87 1lqb n ASP 47 N 4.53 0.00 -0.76 1.43 8.00 -1.26 -1.90 116.55 126.59 1lqb n ASP 47 Ca -0.05 0.00 0.09 0.00 0.71 0.00 0.00 54.79 55.54 1lqb n ASP 47 Cb 0.42 0.00 0.09 0.00 -0.02 0.00 0.00 41.12 41.61 1lqb n ASP 47 CO 0.00 0.00 0.00 0.47 -0.39 0.00 0.00 177.20 177.28 1lqb n ASP 48 N 9.21 2.60 -4.62 -2.24 9.92 -1.26 -4.84 116.55 125.32 1lqb n ASP 48 Ca 0.00 -1.79 -0.42 0.00 -0.53 0.00 0.00 54.79 52.05 1lqb n ASP 48 Cb 0.00 -0.02 -0.04 0.00 -0.64 0.00 0.00 41.12 40.42 1lqb n ASP 48 CO 0.00 0.00 0.00 -1.58 0.13 0.00 0.00 177.20 175.75 1lqb s GLN 49 N -1.54 4.01 0.22 -1.24 2.00 -0.80 -5.03 119.66 117.29 1lqb s GLN 49 Ca 0.23 0.71 -0.30 0.00 -2.00 0.00 0.00 55.36 54.00 1lqb s GLN 49 Cb 0.16 -3.72 -0.09 0.00 0.80 0.00 0.00 33.01 30.16 1lqb s GLN 49 CO 0.24 -0.69 1.34 -1.17 -0.50 0.00 0.00 175.29 174.50 1lqb s LEU 50 N 3.05 4.41 -0.22 3.68 2.96 -1.26 -1.98 118.68 129.32 1lqb s LEU 50 Ca 0.35 2.48 -0.16 0.00 -0.22 0.00 0.00 54.13 56.57 1lqb s LEU 50 Cb -0.14 -3.61 -0.04 0.00 0.50 0.00 0.00 46.19 42.90 1lqb s LEU 50 CO 0.12 -0.57 0.41 -0.76 -1.32 0.00 0.00 176.35 174.23 1lqb s LEU 51 N -0.24 4.13 0.14 -0.68 1.43 -0.13 -4.94 118.68 118.38 1lqb s LEU 51 Ca 0.57 0.49 -0.30 0.00 -1.03 0.00 0.00 54.13 53.86 1lqb s LEU 51 Cb -0.38 -2.52 -0.08 0.00 0.03 0.00 0.00 46.19 43.24 1lqb s LEU 51 CO 0.40 -0.12 1.27 -1.81 0.23 0.00 0.00 176.35 176.32 1lqb s ASP 52 N 1.18 6.98 0.31 2.29 1.01 -1.26 -4.71 116.67 122.47 1lqb s ASP 52 Ca 0.19 2.24 0.06 0.00 0.71 0.00 0.00 52.55 55.75 1lqb s ASP 52 Cb -0.15 -2.60 0.88 0.00 1.01 0.00 0.00 42.92 42.06 1lqb s ASP 52 CO 0.08 -0.49 1.61 0.44 0.21 0.00 0.00 175.17 177.02 1lqb h ASP 53 N 6.02 -0.08 1.28 0.27 5.19 -1.96 -2.24 116.42 124.90 1lqb h ASP 53 Ca -0.43 0.24 0.00 0.00 -0.62 0.00 0.00 57.03 56.22 1lqb h ASP 53 Cb 1.21 0.34 0.00 0.00 0.18 0.00 0.00 39.33 41.06 1lqb h ASP 53 CO 0.79 -0.28 0.00 1.23 -3.12 0.00 0.00 179.24 177.86 1lqb h GLY 54 N 0.10 0.00 -2.21 2.75 0.00 -1.96 -1.82 103.07 99.92 1lqb h GLY 54 Ca 0.64 0.00 -0.46 0.00 0.00 0.00 0.00 47.33 47.51 1lqb h GLY 54 CO -0.77 0.00 0.37 0.54 0.00 0.00 0.00 176.54 176.68 1lqb s LYS 55 N -3.47 4.07 0.65 4.80 1.02 -0.84 -4.82 119.74 121.14 1lqb s LYS 55 Ca 0.04 1.28 -0.10 0.00 0.02 0.00 0.00 55.97 57.21 1lqb s LYS 55 Cb 0.08 -2.23 -0.01 0.00 -0.52 0.00 0.00 37.83 35.16 1lqb s LYS 55 CO 0.56 -0.19 1.04 0.95 -0.92 0.00 0.00 175.35 176.79 1lqb s THR 56 N -1.99 3.97 0.41 2.17 -4.23 -1.26 -1.07 115.64 113.64 1lqb s THR 56 Ca 0.63 0.53 0.15 0.00 -1.18 0.00 0.00 61.69 61.83 1lqb s THR 56 Cb -0.14 -3.62 0.16 0.00 1.34 0.00 0.00 72.50 70.24 1lqb s THR 56 CO 0.18 -0.79 1.94 -0.07 -0.54 0.00 0.00 174.62 175.34 1lqb h LEU 57 N -0.44 0.00 -0.39 4.79 3.38 -1.08 -2.36 115.31 119.20 1lqb h LEU 57 Ca -0.45 0.00 -0.10 0.00 0.09 0.00 0.00 57.88 57.43 1lqb h LEU 57 Cb 1.23 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.97 1lqb h LEU 57 CO 0.63 0.25 -0.13 1.23 0.09 0.00 0.00 178.44 180.50 1lqb h GLY 58 N 0.81 0.84 2.00 0.83 0.00 -1.29 0.51 103.07 106.78 1lqb h GLY 58 Ca -0.00 -0.72 -0.01 0.00 0.00 0.00 0.00 47.33 46.60 1lqb h GLY 58 CO 0.03 0.66 -0.03 0.83 0.00 0.00 0.00 176.54 178.03 1lqb h GLU 59 N 0.58 0.00 -0.00 4.80 5.08 -1.71 -1.33 114.58 122.00 1lqb h GLU 59 Ca 0.09 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.45 1lqb h GLU 59 Cb 0.67 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.92 1lqb h GLU 59 CO 0.05 0.03 -0.22 0.00 -1.00 0.00 0.00 179.01 177.86 1lqb n GLY 61 N 1.48 1.06 3.37 0.00 0.00 -0.50 -5.02 105.19 105.58 1lqb n GLY 61 Ca 0.07 0.00 -0.45 0.00 0.00 0.00 0.00 46.02 45.64 1lqb n GLY 61 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1lqb s PHE 62 N -2.00 3.12 0.20 1.61 0.08 0.13 -4.92 117.98 116.20 1lqb s PHE 62 Ca 0.00 -1.15 0.08 0.00 0.12 0.00 0.00 56.93 55.98 1lqb s PHE 62 Cb 0.00 -4.00 -0.04 0.00 -0.57 0.00 0.00 43.02 38.41 1lqb s PHE 62 CO 0.00 -1.25 -0.04 0.95 -0.10 0.00 0.00 175.22 174.78 1lqb s THR 63 N 2.30 3.47 0.38 0.64 -4.23 -1.26 -3.63 115.64 113.30 1lqb s THR 63 Ca 0.13 -1.63 0.18 0.00 -1.18 0.00 0.00 61.69 59.19 1lqb s THR 63 Cb -0.21 -2.76 0.38 0.00 1.34 0.00 0.00 72.50 71.25 1lqb s THR 63 CO 0.03 -0.17 1.74 0.28 -0.54 0.00 0.00 174.62 175.95 1lqb h SER 64 N 2.58 0.47 1.39 3.99 0.02 -1.83 0.43 113.55 120.60 1lqb h SER 64 Ca -0.46 0.11 -0.05 0.00 -0.84 0.00 0.00 61.79 60.54 1lqb h SER 64 Cb 1.21 0.04 -0.01 0.00 0.14 0.00 0.00 62.40 63.78 1lqb h SER 64 CO 0.57 0.05 -0.25 -0.61 -1.14 0.00 0.00 176.83 175.44 1lqb h GLN 65 N 0.39 0.00 0.00 3.45 4.15 -1.95 -3.28 115.11 117.88 1lqb h GLN 65 Ca 0.64 0.00 0.00 0.00 0.77 0.00 0.00 58.65 60.06 1lqb h GLN 65 Cb 1.57 0.00 0.00 0.00 0.21 0.00 0.00 27.48 29.26 1lqb h GLN 65 CO -0.36 0.25 -1.55 0.25 -1.93 0.00 0.00 178.83 175.49 1lqb n THR 66 N -3.24 0.05 -3.67 2.39 -2.24 0.12 -4.68 114.28 103.01 1lqb n THR 66 Ca 0.02 -0.33 -0.28 0.00 -2.27 0.00 0.00 64.05 61.19 1lqb n THR 66 Cb 0.55 0.29 -0.12 0.00 -2.10 0.00 0.00 70.33 68.96 1lqb n THR 66 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1lqb s ALA 67 N -3.33 2.45 0.24 6.98 0.00 0.57 -4.39 121.76 124.28 1lqb s ALA 67 Ca -0.02 -2.94 0.06 0.00 0.00 0.00 0.00 51.96 49.06 1lqb s ALA 67 Cb 0.14 -1.89 -0.03 0.00 0.00 0.00 0.00 23.12 21.35 1lqb s ALA 67 CO 0.88 -2.05 0.30 1.03 0.00 0.00 0.00 175.76 175.92 1lqb s ARG 68 N -0.31 3.25 0.20 0.00 0.52 -1.15 -1.29 118.95 120.17 1lqb s ARG 68 Ca 0.25 -0.86 -0.14 0.00 -0.52 0.00 0.00 55.73 54.45 1lqb s ARG 68 Cb -0.09 -2.77 0.19 0.00 0.52 0.00 0.00 34.95 32.80 1lqb s ARG 68 CO -0.11 0.42 1.64 -1.35 0.02 0.00 0.00 175.30 175.92 1lqb h PRO 69 N 1.32 0.01 0.00 3.54 0.11 -1.91 -0.37 132.00 134.70 1lqb h PRO 69 Ca -0.51 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.60 1lqb h PRO 69 Cb 1.23 -0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.34 1lqb h PRO 69 CO 0.61 0.01 0.00 1.96 -0.21 0.00 0.00 178.00 180.37 1lqb h GLN 70 N 0.01 0.00 -1.28 1.05 7.50 -1.99 -3.36 115.11 117.04 1lqb h GLN 70 Ca 0.27 0.00 -0.41 0.00 0.50 0.00 0.00 58.65 59.01 1lqb h GLN 70 Cb 0.41 0.00 -0.28 0.00 0.05 0.00 0.00 27.48 27.66 1lqb h GLN 70 CO -0.56 0.00 -0.82 0.00 -1.50 0.00 0.00 178.83 175.95 1lqb n ALA 71 N -1.81 0.77 -1.71 3.87 0.00 -0.52 -5.15 120.51 115.97 1lqb n ALA 71 Ca 0.03 -2.45 -0.36 0.00 0.00 0.00 0.00 53.44 50.66 1lqb n ALA 71 Cb 0.33 -1.05 0.05 0.00 0.00 0.00 0.00 19.45 18.78 1lqb n ALA 71 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 1lqb s PRO 72 N -0.18 2.77 0.32 0.00 0.04 -0.27 -2.93 135.00 134.75 1lqb s PRO 72 Ca 0.33 1.88 -0.27 0.00 0.04 0.00 0.00 61.00 62.99 1lqb s PRO 72 Cb 0.15 -1.90 -0.10 0.00 0.04 0.00 0.00 34.50 32.70 1lqb s PRO 72 CO -0.16 -1.38 0.96 0.00 0.04 0.00 0.00 177.00 176.46 1lqb s ALA 73 N -1.58 3.23 -0.13 8.56 0.00 -0.47 -4.73 121.76 126.64 1lqb s ALA 73 Ca 0.79 0.58 -0.21 0.00 0.00 0.00 0.00 51.96 53.12 1lqb s ALA 73 Cb -0.32 -3.21 -0.03 0.00 0.00 0.00 0.00 23.12 19.56 1lqb s ALA 73 CO 0.36 0.12 0.61 0.99 0.00 0.00 0.00 175.76 177.84 1lqb s THR 74 N -1.53 5.08 -0.25 0.00 2.01 -1.26 -0.33 115.64 119.37 1lqb s THR 74 Ca 0.49 1.21 -0.03 0.00 0.31 0.00 0.00 61.69 63.67 1lqb s THR 74 Cb -0.21 -3.94 0.01 0.00 0.01 0.00 0.00 72.50 68.37 1lqb s THR 74 CO 0.26 0.22 -0.04 -0.69 -0.69 0.00 0.00 174.62 173.69 1lqb s VAL 75 N 1.17 3.16 0.33 3.82 1.01 0.91 -4.59 120.40 126.20 1lqb s VAL 75 Ca 0.31 -0.83 -0.27 0.00 0.00 0.00 0.00 61.98 61.19 1lqb s VAL 75 Cb -0.16 -2.56 -0.09 0.00 0.00 0.00 0.00 36.38 33.57 1lqb s VAL 75 CO 0.13 0.25 1.07 -0.83 0.00 0.00 0.00 175.10 175.71 1lqb s GLY 76 N 1.39 2.93 -0.03 4.51 0.00 0.15 -0.97 107.32 115.30 1lqb s GLY 76 Ca 0.02 0.80 0.02 0.00 0.00 0.00 0.00 44.72 45.56 1lqb s GLY 76 CO -0.03 1.32 -0.08 -2.27 0.00 0.00 0.00 173.10 172.04 1lqb s LEU 77 N -1.93 1.67 0.03 0.66 2.96 -0.11 0.37 118.68 122.33 1lqb s LEU 77 Ca 0.50 -0.17 0.02 0.00 -0.22 0.00 0.00 54.13 54.25 1lqb s LEU 77 Cb -0.27 -0.52 -0.02 0.00 0.50 0.00 0.00 46.19 45.87 1lqb s LEU 77 CO 0.35 0.03 -0.06 0.00 -1.32 0.00 0.00 176.35 175.35 1lqb s ALA 78 N 0.40 0.43 0.09 5.97 0.00 0.12 -4.36 121.76 124.41 1lqb s ALA 78 Ca -0.06 -0.70 0.04 0.00 0.00 0.00 0.00 51.96 51.25 1lqb s ALA 78 Cb -0.10 0.07 -0.04 0.00 0.00 0.00 0.00 23.12 23.05 1lqb s ALA 78 CO 0.01 -0.06 0.03 -0.06 0.00 0.00 0.00 175.76 175.68 1lqb s PHE 79 N -1.36 3.06 0.36 0.00 0.08 -1.26 -0.56 117.98 118.29 1lqb s PHE 79 Ca -0.11 0.01 -0.24 0.00 0.12 0.00 0.00 56.93 56.70 1lqb s PHE 79 Cb -0.10 -1.56 -0.10 0.00 -0.57 0.00 0.00 43.02 40.69 1lqb s PHE 79 CO -0.00 0.50 0.95 0.50 -0.10 0.00 0.00 175.22 177.07 1lqb s ARG 80 N -2.38 4.45 0.23 0.44 3.52 0.14 -4.43 118.95 120.93 1lqb s ARG 80 Ca 0.27 1.28 0.11 0.00 -0.13 0.00 0.00 55.73 57.27 1lqb s ARG 80 Cb -0.12 -2.60 -0.05 0.00 -1.56 0.00 0.00 34.95 30.62 1lqb s ARG 80 CO 0.20 0.16 -0.21 0.00 -0.81 0.00 0.00 175.30 174.64 1lqb s ALA 81 N -1.78 2.67 0.17 6.12 0.00 -1.24 -5.02 121.76 122.68 1lqb s ALA 81 Ca 0.54 -1.73 -0.15 0.00 0.00 0.00 0.00 51.96 50.62 1lqb s ALA 81 Cb -0.16 -0.34 0.11 0.00 0.00 0.00 0.00 23.12 22.74 1lqb s ALA 81 CO 0.21 0.36 1.72 -0.44 0.00 0.00 0.00 175.76 177.62 1lqb h ASP 82 N 2.75 -0.01 0.00 0.00 3.32 -2.04 -3.35 116.42 117.10 1lqb h ASP 82 Ca -0.44 0.07 0.00 0.00 0.02 0.00 0.00 57.03 56.69 1lqb h ASP 82 Cb 1.23 0.10 0.00 0.00 0.22 0.00 0.00 39.33 40.88 1lqb h ASP 82 CO 0.54 0.03 -0.38 -0.90 -1.72 0.00 0.00 179.24 176.80 1lqb n ASP 83 N -5.11 0.00 -4.22 6.45 5.75 -1.26 -5.10 116.55 113.05 1lqb n ASP 83 Ca 0.03 -1.77 -0.14 0.00 -0.01 0.00 0.00 54.79 52.90 1lqb n ASP 83 Cb 0.19 -0.15 -0.10 0.00 -1.03 0.00 0.00 41.12 40.02 1lqb n ASP 83 CO 0.00 0.00 0.00 0.42 -0.11 0.00 0.00 177.20 177.51 1lqb s THR 84 N 0.00 1.10 -0.23 2.12 -4.23 -1.26 -5.14 115.64 108.01 1lqb s THR 84 Ca 0.00 -1.90 -0.07 0.00 -1.18 0.00 0.00 61.69 58.54 1lqb s THR 84 Cb 0.00 -1.66 -0.03 0.00 1.34 0.00 0.00 72.50 72.14 1lqb s THR 84 CO 0.00 -0.66 0.07 0.12 -0.54 0.00 0.00 174.62 173.60 1lqb s PHE 85 N -2.96 3.13 -0.38 3.99 5.36 -1.26 -3.66 117.98 122.20 1lqb s PHE 85 Ca 0.12 -0.25 -0.17 0.00 -0.96 0.00 0.00 56.93 55.67 1lqb s PHE 85 Cb 0.00 -2.18 0.00 0.00 -0.34 0.00 0.00 43.02 40.51 1lqb s PHE 85 CO 0.00 -0.19 0.45 -2.00 -1.46 0.00 0.00 175.22 172.02 1lqb s GLU 86 N 1.19 3.39 0.25 10.12 2.12 -1.26 -5.05 118.70 129.45 1lqb s GLU 86 Ca 0.04 -0.48 -0.30 0.00 0.36 0.00 0.00 54.97 54.60 1lqb s GLU 86 Cb -0.14 -3.88 -0.09 0.00 0.26 0.00 0.00 34.13 30.28 1lqb s GLU 86 CO 0.03 -0.71 1.29 0.00 -0.54 0.00 0.00 175.26 175.34 1lqb s ALA 87 N 2.21 3.51 -0.19 6.30 0.00 -1.26 -4.79 121.76 127.54 1lqb s ALA 87 Ca 0.14 1.13 -0.36 0.00 0.00 0.00 0.00 51.96 52.88 1lqb s ALA 87 Cb -0.16 -3.47 -0.12 0.00 0.00 0.00 0.00 23.12 19.37 1lqb s ALA 87 CO 0.13 -0.53 1.91 -0.11 0.00 0.00 0.00 175.76 177.16 1lqb n LEU 88 N 1.97 2.94 -3.64 0.00 7.94 -1.26 -4.93 117.00 120.02 1lqb n LEU 88 Ca 0.04 0.88 -0.27 0.00 -1.11 0.00 0.00 56.01 55.55 1lqb n LEU 88 Cb 0.43 -1.30 -0.17 0.00 0.53 0.00 0.00 43.42 42.91 1lqb n LEU 88 CO 0.58 -0.29 -0.34 0.00 -1.11 0.00 0.00 177.39 176.23 1lqb s ILE 90 N 2.07 4.34 0.14 0.00 1.01 -1.26 -0.01 121.20 127.49 1lqb s ILE 90 Ca 0.02 -1.04 -0.31 0.00 0.00 0.00 0.00 60.65 59.32 1lqb s ILE 90 Cb -0.16 -3.48 -0.09 0.00 0.01 0.00 0.00 42.46 38.74 1lqb s ILE 90 CO -0.10 -0.29 1.42 -1.61 0.00 0.00 0.00 174.94 174.36 1lqb s GLU 91 N 1.49 4.30 0.54 2.79 0.41 -0.06 -4.91 118.70 123.26 1lqb s GLU 91 Ca 0.01 2.14 -0.20 0.00 -0.41 0.00 0.00 54.97 56.51 1lqb s GLU 91 Cb -0.20 -3.22 -0.05 0.00 -1.78 0.00 0.00 34.13 28.88 1lqb s GLU 91 CO 0.05 -0.46 1.19 -2.14 -0.49 0.00 0.00 175.26 173.41 1lqb s PRO 92 N 0.94 3.30 1.07 0.39 0.02 -1.26 -4.85 135.00 134.60 1lqb s PRO 92 Ca 0.65 1.79 -0.17 0.00 0.02 0.00 0.00 61.00 63.29 1lqb s PRO 92 Cb -0.38 -2.11 0.23 0.00 0.02 0.00 0.00 34.50 32.26 1lqb s PRO 92 CO 0.32 -0.93 1.20 -0.06 -0.33 0.00 0.00 177.00 177.19 1lqb s PHE 93 N -1.60 1.19 1.09 6.54 0.08 -1.26 -5.05 117.98 118.98 1lqb s PHE 93 Ca 0.72 0.47 -0.18 0.00 0.12 0.00 0.00 56.93 58.05 1lqb s PHE 93 Cb -0.29 -3.72 0.26 0.00 -0.57 0.00 0.00 43.02 38.70 1lqb s PHE 93 CO 0.33 -3.19 1.19 -1.13 -0.10 0.00 0.00 175.22 172.32 1lqb n SER 94 N -4.23 -1.04 -4.28 1.36 3.41 -1.26 -5.08 113.62 102.51 1lqb n SER 94 Ca 0.13 -1.31 -0.25 0.00 -0.26 0.00 0.00 58.87 57.18 1lqb n SER 94 Cb 0.59 -1.00 -0.13 0.00 -0.26 0.00 0.00 64.21 63.42 1lqb n SER 94 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1lqb s SER 95 N -5.07 2.56 0.72 4.04 0.01 -1.26 -5.14 113.70 109.55 1lqb s SER 95 Ca 0.72 -0.61 -0.11 0.00 1.31 0.00 0.00 55.95 57.25 1lqb s SER 95 Cb -0.04 -0.17 0.03 0.00 0.21 0.00 0.00 66.02 66.04 1lqb s SER 95 CO 0.53 0.11 1.10 -2.16 0.41 0.00 0.00 173.24 173.24 1lqb s PRO 96 N -1.58 2.68 0.65 12.44 0.04 -1.26 -5.08 135.00 142.90 1lqb s PRO 96 Ca 0.07 0.37 -0.11 0.00 0.04 0.00 0.00 61.00 61.37 1lqb s PRO 96 Cb -0.09 -2.02 0.15 0.00 0.04 0.00 0.00 34.50 32.58 1lqb s PRO 96 CO 0.03 -1.13 0.84 -0.35 0.04 0.00 0.00 177.00 176.43 1lqb n PRO 97 N -3.05 -1.03 -2.00 0.56 -0.04 -1.26 -4.99 135.00 123.20 1lqb n PRO 97 Ca 0.07 -1.31 -0.39 0.00 -0.04 0.00 0.00 63.50 61.83 1lqb n PRO 97 Cb 0.58 -0.91 0.01 0.00 -0.04 0.00 0.00 33.50 33.14 1lqb n PRO 97 CO 0.00 0.00 0.00 -2.00 -0.04 0.00 0.00 175.50 173.46 1lqb s GLU 98 N -4.85 3.73 0.10 0.54 2.56 -1.26 -4.92 118.70 114.60 1lqb s GLU 98 Ca 0.48 2.15 -0.31 0.00 0.00 0.00 0.00 54.97 57.29 1lqb s GLU 98 Cb -0.02 -2.58 -0.09 0.00 2.00 0.00 0.00 34.13 33.44 1lqb s GLU 98 CO 0.34 -0.69 1.59 -1.17 -0.56 0.00 0.00 175.26 174.78 1lqb s LEU 99 N -2.79 4.36 0.59 2.70 2.96 -1.26 -4.92 118.68 120.32 1lqb s LEU 99 Ca 0.61 2.50 -0.19 0.00 -0.22 0.00 0.00 54.13 56.83 1lqb s LEU 99 Cb -0.38 -3.58 -0.05 0.00 0.50 0.00 0.00 46.19 42.69 1lqb s LEU 99 CO 0.47 -0.84 1.10 -2.65 -1.32 0.00 0.00 176.35 173.11 1lqb n PRO 100 N 4.90 1.12 -0.22 0.98 -0.02 -1.26 -4.86 135.00 135.64 1lqb n PRO 100 Ca 0.15 0.43 0.01 0.00 -2.02 0.00 0.00 63.50 62.07 1lqb n PRO 100 Cb 0.40 -2.30 0.13 0.00 -0.02 0.00 0.00 33.50 31.71 1lqb n PRO 100 CO 0.00 0.00 0.00 -0.44 1.98 0.00 0.00 175.50 177.04 1lqb h ASP 101 N 0.75 0.19 0.07 2.55 3.32 -2.01 -0.72 116.42 120.58 1lqb h ASP 101 Ca -0.49 0.09 0.00 0.00 0.02 0.00 0.00 57.03 56.65 1lqb h ASP 101 Cb 1.35 0.08 0.00 0.00 0.22 0.00 0.00 39.33 40.98 1lqb h ASP 101 CO 0.53 0.10 0.00 1.33 -1.72 0.00 0.00 179.24 179.48 1lqb n VAL 102 N -5.02 0.36 0.32 -1.35 0.24 -1.26 -0.96 118.33 110.67 1lqb n VAL 102 Ca 0.10 0.09 0.05 0.00 -2.04 0.00 0.00 64.34 62.54 1lqb n VAL 102 Cb 0.32 -0.95 0.06 0.00 -1.47 0.00 0.00 33.84 31.79 1lqb n VAL 102 CO 0.00 0.00 0.00 0.23 -2.14 0.00 0.00 176.83 174.92 1lqb n MET 103 N -1.13 0.76 0.00 7.34 2.81 -0.28 -5.28 117.12 121.34 1lqb n MET 103 Ca 0.06 -1.23 0.13 0.00 -1.81 0.00 0.00 57.70 54.85 1lqb n MET 103 Cb 0.05 -1.20 0.40 0.00 -0.71 0.00 0.00 33.22 31.76 1lqb n MET 103 CO 0.00 0.00 0.00 1.63 1.51 0.00 0.00 175.97 179.11