#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dm1 s PHE 30 N 0.00 1.08 0.07 -0.32 0.08 -1.26 -5.13 117.98 112.50 3dm1 s PHE 30 Ca 0.00 -0.56 -0.31 0.00 0.12 0.00 0.00 56.93 56.18 3dm1 s PHE 30 Cb 0.00 -0.60 -0.07 0.00 -0.57 0.00 0.00 43.02 41.78 3dm1 s PHE 30 CO 0.00 0.02 1.41 0.08 -0.10 0.00 0.00 175.22 176.62 3dm1 s VAL 31 N -1.89 3.44 -0.15 -0.44 1.01 -1.26 -5.01 120.40 116.11 3dm1 s VAL 31 Ca 0.01 0.97 -0.23 0.00 0.00 0.00 0.00 61.98 62.73 3dm1 s VAL 31 Cb -0.06 -3.62 -0.03 0.00 0.00 0.00 0.00 36.38 32.67 3dm1 s VAL 31 CO 0.01 0.04 0.71 -0.69 0.00 0.00 0.00 175.10 175.18 3dm1 s VAL 32 N 1.63 4.99 0.06 2.92 1.01 -1.26 -1.77 120.40 127.98 3dm1 s VAL 32 Ca 0.65 1.40 -0.15 0.00 0.00 0.00 0.00 61.98 63.87 3dm1 s VAL 32 Cb -0.35 -4.03 -0.25 0.00 0.00 0.00 0.00 36.38 31.75 3dm1 s VAL 32 CO 0.29 0.13 1.15 -0.08 0.00 0.00 0.00 175.10 176.59 3dm1 h GLU 33 N 7.22 0.66 -1.98 2.72 4.81 -1.27 -3.44 114.58 123.29 3dm1 h GLU 33 Ca -0.34 -0.75 -0.04 0.00 -0.13 0.00 0.00 59.36 58.10 3dm1 h GLU 33 Cb 1.15 0.22 -0.20 0.00 0.63 0.00 0.00 28.75 30.55 3dm1 h GLU 33 CO 0.79 1.32 0.17 0.21 -0.73 0.00 0.00 179.01 180.77 3dm1 s LYS 34 N -3.21 0.90 -0.27 1.92 2.20 -0.98 -5.00 119.74 115.31 3dm1 s LYS 34 Ca -0.10 0.72 -0.12 0.00 -0.36 0.00 0.00 55.97 56.11 3dm1 s LYS 34 Cb 0.06 0.43 -0.05 0.00 -1.51 0.00 0.00 37.83 36.77 3dm1 s LYS 34 CO 0.92 -0.18 0.24 0.08 -0.36 0.00 0.00 175.35 176.05 3dm1 s VAL 35 N -0.19 5.28 -0.16 4.02 1.01 -1.26 -1.36 120.40 127.75 3dm1 s VAL 35 Ca -0.04 0.29 0.12 0.00 0.00 0.00 0.00 61.98 62.36 3dm1 s VAL 35 Cb -0.03 -3.58 -0.23 0.00 0.00 0.00 0.00 36.38 32.54 3dm1 s VAL 35 CO 0.04 0.24 0.21 0.18 0.00 0.00 0.00 175.10 175.77 3dm1 n LEU 36 N 4.99 0.90 -3.81 3.92 4.77 0.14 -5.00 117.00 122.91 3dm1 n LEU 36 Ca -0.13 0.11 -0.04 0.00 -0.03 0.00 0.00 56.01 55.92 3dm1 n LEU 36 Cb 0.52 0.07 0.00 0.00 -2.33 0.00 0.00 43.42 41.68 3dm1 n LEU 36 CO 0.35 0.56 0.71 -0.62 -1.33 0.00 0.00 177.39 177.06 3dm1 s ASP 37 N -5.93 -0.10 0.01 -1.43 2.15 -1.20 -4.96 116.67 105.20 3dm1 s ASP 37 Ca -0.13 -0.59 -0.06 0.00 0.43 0.00 0.00 52.55 52.20 3dm1 s ASP 37 Cb 0.07 0.55 -0.00 0.00 -0.30 0.00 0.00 42.92 43.24 3dm1 s ASP 37 CO 0.79 -1.05 0.11 0.00 -0.17 0.00 0.00 175.17 174.84 3dm1 s ARG 38 N -2.87 0.45 0.25 4.34 1.70 -1.26 -1.20 118.95 120.36 3dm1 s ARG 38 Ca 0.16 -0.43 -0.09 0.00 -0.47 0.00 0.00 55.73 54.90 3dm1 s ARG 38 Cb -0.02 0.18 -0.01 0.00 -0.57 0.00 0.00 34.95 34.52 3dm1 s ARG 38 CO 0.05 -0.10 0.39 -0.98 -1.08 0.00 0.00 175.30 173.58 3dm1 s ARG 39 N -1.38 1.51 -0.18 3.89 1.70 0.51 -4.98 118.95 120.01 3dm1 s ARG 39 Ca -0.15 -1.41 -0.01 0.00 -0.47 0.00 0.00 55.73 53.69 3dm1 s ARG 39 Cb -0.08 0.42 0.00 0.00 -0.57 0.00 0.00 34.95 34.72 3dm1 s ARG 39 CO 0.01 -0.60 -0.13 0.08 -1.08 0.00 0.00 175.30 173.58 3dm1 s VAL 40 N -3.92 2.69 -0.04 4.99 1.01 -1.26 0.17 120.40 124.04 3dm1 s VAL 40 Ca 0.28 -0.74 0.03 0.00 0.00 0.00 0.00 61.98 61.54 3dm1 s VAL 40 Cb 0.01 -2.17 0.01 0.00 0.00 0.00 0.00 36.38 34.23 3dm1 s VAL 40 CO 0.11 0.49 -0.10 0.68 0.00 0.00 0.00 175.10 176.28 3dm1 s VAL 41 N 1.19 0.91 -1.47 2.92 -7.23 -0.14 -4.81 120.40 111.78 3dm1 s VAL 41 Ca 0.02 -0.41 -0.11 0.00 -1.81 0.00 0.00 61.98 59.67 3dm1 s VAL 41 Cb -0.14 -0.82 0.06 0.00 0.56 0.00 0.00 36.38 36.04 3dm1 s VAL 41 CO -0.06 0.29 0.99 0.59 -0.31 0.00 0.00 175.10 176.60 3dm1 n ASN 42 N 3.45 -4.62 0.00 4.85 3.02 -1.26 -1.28 115.26 119.42 3dm1 n ASN 42 Ca -0.20 -0.74 0.00 0.00 -0.03 0.00 0.00 54.58 53.61 3dm1 n ASN 42 Cb 0.53 -4.13 0.00 0.00 -0.61 0.00 0.00 39.78 35.57 3dm1 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3dm1 n GLY 43 N -1.73 0.31 3.39 7.41 0.00 -1.26 -5.02 105.19 108.29 3dm1 n GLY 43 Ca -0.01 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.70 3dm1 n GLY 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3dm1 s LYS 44 N -0.88 2.02 -0.08 1.61 1.02 -0.40 -5.09 119.74 117.93 3dm1 s LYS 44 Ca 0.00 -0.99 -0.22 0.00 0.02 0.00 0.00 55.97 54.78 3dm1 s LYS 44 Cb 0.00 -2.11 -0.04 0.00 -0.52 0.00 0.00 37.83 35.17 3dm1 s LYS 44 CO 0.00 0.54 0.63 0.08 -0.92 0.00 0.00 175.35 175.69 3dm1 s VAL 45 N -0.81 5.09 0.14 3.17 1.01 -1.26 -0.96 120.40 126.78 3dm1 s VAL 45 Ca 0.12 1.30 0.07 0.00 0.00 0.00 0.00 61.98 63.47 3dm1 s VAL 45 Cb -0.10 -3.97 -0.04 0.00 0.00 0.00 0.00 36.38 32.27 3dm1 s VAL 45 CO 0.03 0.27 -0.16 -1.61 0.00 0.00 0.00 175.10 173.63 3dm1 s GLU 46 N 0.75 1.14 -0.05 2.72 2.02 0.13 -1.17 118.70 124.23 3dm1 s GLU 46 Ca 0.34 -1.32 0.06 0.00 0.02 0.00 0.00 54.97 54.07 3dm1 s GLU 46 Cb -0.17 -1.09 -0.01 0.00 0.10 0.00 0.00 34.13 32.96 3dm1 s GLU 46 CO 0.16 0.21 -0.23 0.71 0.02 0.00 0.00 175.26 176.13 3dm1 s TYR 47 N -2.12 2.47 -0.29 1.61 2.02 -0.32 -0.36 117.35 120.35 3dm1 s TYR 47 Ca 0.12 -0.61 -0.20 0.00 -0.37 0.00 0.00 57.07 56.01 3dm1 s TYR 47 Cb -0.05 -1.60 -0.01 0.00 -0.40 0.00 0.00 41.96 39.90 3dm1 s TYR 47 CO 0.05 -0.15 0.59 0.12 -1.57 0.00 0.00 175.55 174.59 3dm1 s PHE 48 N -0.27 3.23 -0.06 2.71 5.99 -0.34 -0.46 117.98 128.79 3dm1 s PHE 48 Ca -0.00 0.60 0.06 0.00 0.00 0.00 0.00 56.93 57.59 3dm1 s PHE 48 Cb -0.13 -2.90 -0.01 0.00 0.00 0.00 0.00 43.02 39.98 3dm1 s PHE 48 CO 0.03 -0.41 -0.23 -0.51 -0.00 0.00 0.00 175.22 174.09 3dm1 s LEU 49 N 2.51 2.18 -0.21 6.12 1.43 -0.21 0.25 118.68 130.76 3dm1 s LEU 49 Ca 0.24 -0.46 -0.15 0.00 -1.03 0.00 0.00 54.13 52.73 3dm1 s LEU 49 Cb -0.15 -1.40 -0.04 0.00 0.03 0.00 0.00 46.19 44.62 3dm1 s LEU 49 CO 0.11 0.26 0.38 -0.75 0.23 0.00 0.00 176.35 176.58 3dm1 s LYS 50 N -0.26 4.15 0.08 1.70 2.47 -0.46 -2.40 119.74 125.02 3dm1 s LYS 50 Ca -0.00 0.15 -0.19 0.00 -1.56 0.00 0.00 55.97 54.36 3dm1 s LYS 50 Cb -0.13 -3.55 -0.07 0.00 -1.46 0.00 0.00 37.83 32.62 3dm1 s LYS 50 CO 0.03 -0.06 0.58 -1.58 0.16 0.00 0.00 175.35 174.48 3dm1 s TRP 51 N 1.39 3.80 0.12 4.03 0.52 -1.26 -0.86 118.94 126.67 3dm1 s TRP 51 Ca 0.18 1.29 -0.31 0.00 0.02 0.00 0.00 56.10 57.27 3dm1 s TRP 51 Cb -0.15 -2.51 -0.09 0.00 -1.15 0.00 0.00 33.47 29.57 3dm1 s TRP 51 CO 0.08 0.58 1.62 0.21 0.02 0.00 0.00 176.95 179.45 3dm1 s LYS 52 N -1.16 4.20 -0.67 4.98 2.20 -0.73 -2.25 119.74 126.32 3dm1 s LYS 52 Ca 0.30 2.36 0.00 0.00 -0.36 0.00 0.00 55.97 58.27 3dm1 s LYS 52 Cb -0.19 -3.38 0.00 0.00 -1.51 0.00 0.00 37.83 32.74 3dm1 s LYS 52 CO 0.19 -0.68 0.00 0.41 -0.36 0.00 0.00 175.35 174.92 3dm1 n GLY 53 N 3.89 0.86 3.25 5.54 0.00 -1.26 -4.91 105.19 112.56 3dm1 n GLY 53 Ca 0.15 -0.73 -0.20 0.00 0.00 0.00 0.00 46.02 45.23 3dm1 n GLY 53 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3dm1 s PHE 54 N -2.22 1.54 0.97 1.61 0.08 -0.95 -5.15 117.98 113.86 3dm1 s PHE 54 Ca 0.00 -0.48 -0.14 0.00 0.12 0.00 0.00 56.93 56.43 3dm1 s PHE 54 Cb 0.00 -0.82 0.17 0.00 -0.57 0.00 0.00 43.02 41.80 3dm1 s PHE 54 CO 0.00 0.17 1.16 0.95 -0.10 0.00 0.00 175.22 177.41 3dm1 s THR 55 N -1.61 1.93 0.45 0.64 -4.23 -1.26 -4.73 115.64 106.83 3dm1 s THR 55 Ca 0.07 0.00 0.33 0.00 -1.18 0.00 0.00 61.69 60.90 3dm1 s THR 55 Cb -0.08 -2.75 0.35 0.00 1.34 0.00 0.00 72.50 71.37 3dm1 s THR 55 CO 0.04 0.00 2.15 0.44 -0.54 0.00 0.00 174.62 176.71 3dm1 h ASP 56 N -1.71 0.00 0.53 3.99 3.32 -1.99 -2.02 116.42 118.54 3dm1 h ASP 56 Ca -0.49 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.56 3dm1 h ASP 56 Cb 1.31 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.86 3dm1 h ASP 56 CO 0.53 0.06 0.00 0.00 -1.72 0.00 0.00 179.24 178.11 3dm1 h ALA 57 N 1.94 1.00 -0.12 3.45 0.00 -2.01 -2.10 119.26 121.42 3dm1 h ALA 57 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3dm1 h ALA 57 Cb 0.24 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.03 3dm1 h ALA 57 CO 0.01 0.00 0.00 -0.25 0.00 0.00 0.00 179.25 179.01 3dm1 n ASP 58 N -2.99 2.53 -4.76 0.00 8.00 -0.76 -4.93 116.55 113.64 3dm1 n ASP 58 Ca -0.01 -1.83 -0.39 0.00 0.71 0.00 0.00 54.79 53.26 3dm1 n ASP 58 Cb 0.19 -0.07 0.03 0.00 -0.02 0.00 0.00 41.12 41.25 3dm1 n ASP 58 CO 0.00 0.00 0.00 0.20 -0.39 0.00 0.00 177.20 177.01 3dm1 s ASN 59 N -1.83 5.67 0.02 -2.24 0.01 -0.79 -4.80 114.94 110.98 3dm1 s ASN 59 Ca 0.33 2.90 -0.02 0.00 -0.71 0.00 0.00 52.86 55.37 3dm1 s ASN 59 Cb 0.20 -2.65 -0.02 0.00 0.41 0.00 0.00 41.25 39.20 3dm1 s ASN 59 CO 0.31 -1.31 0.00 0.42 -1.51 0.00 0.00 177.10 175.01 3dm1 s THR 60 N -1.22 0.11 -0.19 1.60 -4.23 -1.01 -4.95 115.64 105.75 3dm1 s THR 60 Ca 0.64 -0.90 -0.23 0.00 -1.18 0.00 0.00 61.69 60.02 3dm1 s THR 60 Cb -0.43 -0.34 -0.02 0.00 1.34 0.00 0.00 72.50 73.05 3dm1 s THR 60 CO 0.55 -0.49 0.73 0.26 -0.54 0.00 0.00 174.62 175.12 3dm1 s TRP 61 N -1.54 3.39 -0.05 3.99 0.52 -1.26 -1.04 118.94 122.95 3dm1 s TRP 61 Ca -0.15 1.08 0.05 0.00 0.02 0.00 0.00 56.10 57.11 3dm1 s TRP 61 Cb -0.09 -2.91 -0.02 0.00 -1.15 0.00 0.00 33.47 29.31 3dm1 s TRP 61 CO -0.01 -0.22 -0.21 -1.21 0.02 0.00 0.00 176.95 175.32 3dm1 s GLU 62 N 2.06 2.49 0.62 4.98 0.41 0.39 -4.92 118.70 124.73 3dm1 s GLU 62 Ca 0.33 -0.84 -0.18 0.00 -0.41 0.00 0.00 54.97 53.87 3dm1 s GLU 62 Cb -0.16 -2.23 -0.04 0.00 -1.78 0.00 0.00 34.13 29.93 3dm1 s GLU 62 CO 0.11 0.48 1.05 -0.35 -0.49 0.00 0.00 175.26 176.06 3dm1 n PRO 63 N 2.69 0.93 -0.34 0.39 -0.04 -1.26 -1.18 135.00 136.19 3dm1 n PRO 63 Ca -0.17 0.37 0.14 0.00 -0.04 0.00 0.00 63.50 63.79 3dm1 n PRO 63 Cb 0.52 -2.27 0.33 0.00 -0.04 0.00 0.00 33.50 32.04 3dm1 n PRO 63 CO 0.00 0.00 0.00 1.05 -0.04 0.00 0.00 175.50 176.51 3dm1 h GLU 64 N 0.46 0.64 0.00 0.54 4.11 -1.50 -0.69 114.58 118.13 3dm1 h GLU 64 Ca -0.49 -0.04 0.00 0.00 0.07 0.00 0.00 59.36 58.90 3dm1 h GLU 64 Cb 1.36 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 30.47 3dm1 h GLU 64 CO 0.51 0.42 0.27 0.39 0.07 0.00 0.00 179.01 180.67 3dm1 n GLU 65 N -4.84 0.08 0.03 1.06 4.71 -1.26 -0.73 120.64 119.68 3dm1 n GLU 65 Ca 0.24 0.53 0.12 0.00 -0.01 0.00 0.00 57.16 58.04 3dm1 n GLU 65 Cb 0.62 -2.02 0.19 0.00 -1.01 0.00 0.00 31.44 29.22 3dm1 n GLU 65 CO 0.00 0.00 0.00 0.09 0.09 0.00 0.00 177.13 177.31 3dm1 n ASN 66 N -1.95 0.61 -4.88 1.62 4.13 -0.27 -4.87 115.26 109.65 3dm1 n ASN 66 Ca -0.01 -0.04 -0.35 0.00 1.68 0.00 0.00 54.58 55.86 3dm1 n ASN 66 Cb 0.28 0.26 -0.05 0.00 -1.54 0.00 0.00 39.78 38.73 3dm1 n ASN 66 CO 0.00 0.00 0.00 -0.76 0.28 0.00 0.00 177.26 176.78 3dm1 s LEU 67 N -3.76 4.38 0.17 3.41 1.43 0.09 -5.02 118.68 119.38 3dm1 s LEU 67 Ca 0.08 0.57 -0.11 0.00 -1.03 0.00 0.00 54.13 53.64 3dm1 s LEU 67 Cb 0.15 -2.54 0.05 0.00 0.03 0.00 0.00 46.19 43.88 3dm1 s LEU 67 CO 0.72 0.29 1.63 0.44 0.23 0.00 0.00 176.35 179.66 3dm1 h ASP 68 N 4.24 0.96 -1.54 2.29 3.32 -1.89 -3.38 116.42 120.42 3dm1 h ASP 68 Ca -0.51 -0.30 -0.53 0.00 0.02 0.00 0.00 57.03 55.71 3dm1 h ASP 68 Cb 1.21 -0.26 -0.41 0.00 0.22 0.00 0.00 39.33 40.08 3dm1 h ASP 68 CO 0.64 1.02 -0.84 0.00 -1.72 0.00 0.00 179.24 178.34 3dm1 h PRO 70 N 2.75 0.00 -0.11 0.00 0.13 -1.83 -2.14 132.00 130.81 3dm1 h PRO 70 Ca 0.18 0.00 -0.11 0.00 -0.87 0.00 0.00 66.00 65.20 3dm1 h PRO 70 Cb 0.92 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.04 3dm1 h PRO 70 CO 0.75 0.02 -0.42 0.93 -0.23 0.00 0.00 178.00 179.05 3dm1 h GLU 71 N 0.00 0.24 -0.05 0.86 3.07 -1.96 -1.42 114.58 115.31 3dm1 h GLU 71 Ca -0.00 -0.12 -0.21 0.00 -0.50 0.00 0.00 59.36 58.53 3dm1 h GLU 71 Cb 0.28 -0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.20 3dm1 h GLU 71 CO 0.00 0.63 -0.85 -0.07 -1.40 0.00 0.00 179.01 177.32 3dm1 h LEU 72 N 0.20 0.61 -0.04 1.33 3.38 -1.81 -0.90 115.31 118.08 3dm1 h LEU 72 Ca 0.02 -0.44 -0.00 0.00 0.09 0.00 0.00 57.88 57.54 3dm1 h LEU 72 Cb 0.83 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 41.40 3dm1 h LEU 72 CO 0.07 1.22 0.02 0.40 0.09 0.00 0.00 178.44 180.23 3dm1 h ILE 73 N 0.31 1.13 -0.65 1.22 2.04 -1.37 -2.71 117.51 117.47 3dm1 h ILE 73 Ca -0.06 -0.40 0.01 0.00 1.00 0.00 0.00 64.86 65.41 3dm1 h ILE 73 Cb 1.46 1.33 -0.03 0.00 -0.74 0.00 0.00 36.82 38.84 3dm1 h ILE 73 CO 0.15 0.11 0.43 -0.08 0.00 0.00 0.00 178.15 178.76 3dm1 h GLU 74 N -0.10 0.85 -0.36 2.37 4.81 -1.26 -1.37 114.58 119.52 3dm1 h GLU 74 Ca 0.01 -0.05 -0.03 0.00 -0.13 0.00 0.00 59.36 59.16 3dm1 h GLU 74 Cb 0.16 -0.19 -0.02 0.00 0.63 0.00 0.00 28.75 29.34 3dm1 h GLU 74 CO -0.00 0.56 0.11 0.00 -0.73 0.00 0.00 179.01 178.95 3dm1 h ALA 75 N 1.60 0.48 0.36 2.92 0.00 -1.03 -1.67 119.26 121.92 3dm1 h ALA 75 Ca 0.24 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 54.96 3dm1 h ALA 75 Cb -0.09 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.57 3dm1 h ALA 75 CO -0.05 0.13 -0.18 0.35 0.00 0.00 0.00 179.25 179.50 3dm1 h PHE 76 N 0.44 -0.45 -1.00 0.00 3.57 -1.22 -2.82 116.94 115.45 3dm1 h PHE 76 Ca 0.12 -0.01 0.23 0.00 3.53 0.00 0.00 57.97 61.84 3dm1 h PHE 76 Cb 0.27 0.15 -0.12 0.00 2.79 0.00 0.00 35.95 39.04 3dm1 h PHE 76 CO 0.01 -0.12 0.59 -0.07 -2.23 0.00 0.00 178.31 176.49 3dm1 h LEU 77 N -0.86 0.69 -0.86 0.59 3.38 -1.32 0.87 115.31 117.82 3dm1 h LEU 77 Ca -0.05 0.13 0.05 0.00 0.09 0.00 0.00 57.88 58.10 3dm1 h LEU 77 Cb 0.54 0.02 -0.06 0.00 0.09 0.00 0.00 40.66 41.25 3dm1 h LEU 77 CO 0.08 0.14 0.54 0.78 0.09 0.00 0.00 178.44 180.07 3dm1 h ASN 78 N 0.62 0.87 0.62 -0.43 4.21 -1.25 -1.57 115.58 118.65 3dm1 h ASN 78 Ca 0.63 0.01 -0.10 0.00 1.21 0.00 0.00 56.30 58.05 3dm1 h ASN 78 Cb 1.15 -0.18 -0.01 0.00 -1.12 0.00 0.00 38.32 38.16 3dm1 h ASN 78 CO -0.46 0.58 -0.46 0.77 -1.29 0.00 0.00 177.43 176.57 3dm1 h SER 79 N 1.02 0.00 0.00 5.81 4.64 -0.61 -3.51 113.55 120.89 3dm1 h SER 79 Ca 0.36 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.68 3dm1 h SER 79 Cb 0.10 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.19 3dm1 h SER 79 CO -0.15 0.46 0.00 0.00 -0.87 0.00 0.00 176.83 176.27