#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 0.63 0.30 -0.32 0.08 -1.26 -5.14 117.98 112.27 3dm1 s PHE 30 Ca 0.00 -0.77 -0.29 0.00 0.12 0.00 0.00 56.93 55.99 3dm1 s PHE 30 Cb 0.00 -0.40 -0.09 0.00 -0.57 0.00 0.00 43.02 41.96 3dm1 s PHE 30 CO 0.00 -0.19 1.10 0.08 -0.10 0.00 0.00 175.22 176.11 3dm1 s VAL 31 N -2.70 3.48 -0.20 -0.44 1.01 -1.26 -4.97 120.40 115.31 3dm1 s VAL 31 Ca -0.00 1.44 -0.12 0.00 0.00 0.00 0.00 61.98 63.30 3dm1 s VAL 31 Cb -0.01 -3.90 -0.05 0.00 0.00 0.00 0.00 36.38 32.43 3dm1 s VAL 31 CO -0.04 0.30 0.21 -0.69 0.00 0.00 0.00 175.10 174.88 3dm1 s VAL 32 N -1.23 5.35 -0.11 2.92 1.01 -1.26 -1.23 120.40 125.84 3dm1 s VAL 32 Ca 0.47 0.33 -0.14 0.00 0.00 0.00 0.00 61.98 62.63 3dm1 s VAL 32 Cb -0.31 -3.55 -0.27 0.00 0.00 0.00 0.00 36.38 32.26 3dm1 s VAL 32 CO 0.40 0.38 0.50 -0.08 0.00 0.00 0.00 175.10 176.29 3dm1 h GLU 33 N 6.99 0.24 -2.64 2.72 4.81 -0.68 -3.43 114.58 122.59 3dm1 h GLU 33 Ca -0.40 -0.41 -0.06 0.00 -0.13 0.00 0.00 59.36 58.37 3dm1 h GLU 33 Cb 1.16 0.15 -0.17 0.00 0.63 0.00 0.00 28.75 30.53 3dm1 h GLU 33 CO 0.73 1.20 0.06 -1.59 -0.73 0.00 0.00 179.01 178.67 3dm1 s LYS 34 N -2.49 1.04 -0.24 1.92 -2.85 -1.11 -5.00 119.74 110.99 3dm1 s LYS 34 Ca -0.21 -0.15 -0.10 0.00 -1.00 0.00 0.00 55.97 54.52 3dm1 s LYS 34 Cb 0.05 0.48 -0.04 0.00 -2.06 0.00 0.00 37.83 36.25 3dm1 s LYS 34 CO 0.76 -0.37 0.14 0.08 0.10 0.00 0.00 175.35 176.06 3dm1 s VAL 35 N -2.22 5.07 -0.10 1.79 1.01 -1.26 -0.83 120.40 123.86 3dm1 s VAL 35 Ca -0.06 0.08 0.14 0.00 0.00 0.00 0.00 61.98 62.13 3dm1 s VAL 35 Cb -0.01 -3.37 -0.20 0.00 0.00 0.00 0.00 36.38 32.81 3dm1 s VAL 35 CO 0.00 0.34 0.15 0.18 0.00 0.00 0.00 175.10 175.77 3dm1 n LEU 36 N 4.50 0.00 -3.70 3.92 4.77 0.15 -4.99 117.00 121.66 3dm1 n LEU 36 Ca -0.15 0.00 -0.06 0.00 -0.03 0.00 0.00 56.01 55.77 3dm1 n LEU 36 Cb 0.52 0.23 -0.02 0.00 -2.33 0.00 0.00 43.42 41.82 3dm1 n LEU 36 CO 0.34 0.23 0.62 -0.62 -1.33 0.00 0.00 177.39 176.62 3dm1 s ASP 37 N -4.40 -0.27 0.01 -1.43 2.15 -1.21 -4.98 116.67 106.54 3dm1 s ASP 37 Ca -0.07 -0.33 0.00 0.00 0.43 0.00 0.00 52.55 52.59 3dm1 s ASP 37 Cb 0.06 0.54 -0.01 0.00 -0.30 0.00 0.00 42.92 43.21 3dm1 s ASP 37 CO 0.60 -0.96 -0.02 -0.60 -0.17 0.00 0.00 175.17 174.02 3dm1 s ARG 38 N -3.45 0.20 0.08 4.34 3.52 -1.26 -1.16 118.95 121.21 3dm1 s ARG 38 Ca 0.09 -0.27 -0.09 0.00 -0.13 0.00 0.00 55.73 55.34 3dm1 s ARG 38 Cb -0.02 -0.06 0.00 0.00 -1.56 0.00 0.00 34.95 33.31 3dm1 s ARG 38 CO -0.00 0.01 0.20 -0.98 -0.81 0.00 0.00 175.30 173.72 3dm1 s ARG 39 N -0.57 0.83 -0.16 5.12 1.70 -0.89 -5.01 118.95 119.97 3dm1 s ARG 39 Ca -0.05 -0.90 -0.00 0.00 -0.47 0.00 0.00 55.73 54.31 3dm1 s ARG 39 Cb -0.04 0.34 -0.00 0.00 -0.57 0.00 0.00 34.95 34.68 3dm1 s ARG 39 CO -0.00 -0.27 -0.14 0.08 -1.08 0.00 0.00 175.30 173.90 3dm1 s VAL 40 N -3.67 2.79 -0.32 4.99 1.01 -1.26 -1.01 120.40 122.93 3dm1 s VAL 40 Ca 0.03 -0.72 0.02 0.00 0.00 0.00 0.00 61.98 61.31 3dm1 s VAL 40 Cb 0.04 -2.19 0.08 0.00 0.00 0.00 0.00 36.38 34.31 3dm1 s VAL 40 CO -0.10 0.50 0.02 -0.69 0.00 0.00 0.00 175.10 174.83 3dm1 s VAL 41 N 0.87 2.48 -0.66 2.92 1.01 0.86 -4.79 120.40 123.09 3dm1 s VAL 41 Ca -0.04 -1.99 -0.17 0.00 0.00 0.00 0.00 61.98 59.78 3dm1 s VAL 41 Cb -0.15 -2.66 0.03 0.00 0.00 0.00 0.00 36.38 33.60 3dm1 s VAL 41 CO -0.01 -0.39 0.63 -0.46 0.00 0.00 0.00 175.10 174.87 3dm1 n ASN 42 N 4.39 -5.29 0.00 3.32 0.23 -1.26 -1.40 115.26 115.26 3dm1 n ASN 42 Ca -0.04 -0.56 0.00 0.00 -0.53 0.00 0.00 54.58 53.45 3dm1 n ASN 42 Cb 0.42 -1.87 0.00 0.00 -2.08 0.00 0.00 39.78 36.25 3dm1 n ASN 42 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 3dm1 n GLY 43 N -1.01 1.24 3.63 4.83 0.00 -1.26 -4.96 105.19 107.66 3dm1 n GLY 43 Ca -0.20 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.39 3dm1 n GLY 43 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3dm1 s LYS 44 N 0.00 3.98 0.10 1.61 -2.85 -0.49 -5.02 119.74 117.07 3dm1 s LYS 44 Ca 0.00 0.87 -0.30 0.00 -1.00 0.00 0.00 55.97 55.54 3dm1 s LYS 44 Cb 0.00 -3.76 -0.06 0.00 -2.06 0.00 0.00 37.83 31.95 3dm1 s LYS 44 CO 0.00 -0.91 1.14 0.08 0.10 0.00 0.00 175.35 175.75 3dm1 s VAL 45 N 3.57 4.05 0.14 1.79 1.01 -1.26 -0.10 120.40 129.59 3dm1 s VAL 45 Ca 0.42 1.58 0.05 0.00 0.00 0.00 0.00 61.98 64.03 3dm1 s VAL 45 Cb -0.12 -4.01 -0.04 0.00 0.00 0.00 0.00 36.38 32.21 3dm1 s VAL 45 CO 0.17 0.18 -0.11 -1.61 0.00 0.00 0.00 175.10 173.73 3dm1 s GLU 46 N 0.46 1.03 0.04 2.72 2.02 -0.18 -1.69 118.70 123.10 3dm1 s GLU 46 Ca 0.54 -1.37 0.04 0.00 0.02 0.00 0.00 54.97 54.20 3dm1 s GLU 46 Cb -0.29 -0.67 -0.02 0.00 0.10 0.00 0.00 34.13 33.26 3dm1 s GLU 46 CO 0.31 0.09 -0.12 0.71 0.02 0.00 0.00 175.26 176.28 3dm1 s TYR 47 N -2.98 1.05 -0.45 1.61 2.02 0.52 -2.10 117.35 117.02 3dm1 s TYR 47 Ca 0.14 -0.37 -0.21 0.00 -0.37 0.00 0.00 57.07 56.26 3dm1 s TYR 47 Cb 0.00 -0.62 0.03 0.00 -0.40 0.00 0.00 41.96 40.97 3dm1 s TYR 47 CO 0.01 0.01 0.65 0.12 -1.57 0.00 0.00 175.55 174.77 3dm1 s PHE 48 N -0.94 3.06 -0.14 2.71 5.36 -0.31 0.01 117.98 127.73 3dm1 s PHE 48 Ca -0.01 -0.09 -0.06 0.00 -0.96 0.00 0.00 56.93 55.81 3dm1 s PHE 48 Cb -0.08 -3.38 -0.04 0.00 -0.34 0.00 0.00 43.02 39.18 3dm1 s PHE 48 CO 0.01 -0.89 0.07 -0.51 -1.46 0.00 0.00 175.22 172.44 3dm1 s LEU 49 N 2.83 3.93 -0.03 6.12 1.43 0.04 0.35 118.68 133.35 3dm1 s LEU 49 Ca 0.22 0.20 -0.22 0.00 -1.03 0.00 0.00 54.13 53.30 3dm1 s LEU 49 Cb -0.14 -1.96 -0.05 0.00 0.03 0.00 0.00 46.19 44.07 3dm1 s LEU 49 CO 0.18 0.28 0.66 -0.75 0.23 0.00 0.00 176.35 176.96 3dm1 s LYS 50 N -0.28 4.40 -0.10 1.70 2.20 -0.01 -2.66 119.74 125.00 3dm1 s LYS 50 Ca 0.09 0.83 -0.10 0.00 -0.36 0.00 0.00 55.97 56.43 3dm1 s LYS 50 Cb -0.12 -3.39 -0.05 0.00 -1.51 0.00 0.00 37.83 32.76 3dm1 s LYS 50 CO 0.01 0.22 0.23 -1.58 -0.36 0.00 0.00 175.35 173.87 3dm1 s TRP 51 N 0.29 3.61 0.17 4.03 0.52 -1.26 -0.00 118.94 126.29 3dm1 s TRP 51 Ca 0.35 0.65 -0.30 0.00 0.02 0.00 0.00 56.10 56.82 3dm1 s TRP 51 Cb -0.18 -2.09 -0.08 0.00 -1.15 0.00 0.00 33.47 29.97 3dm1 s TRP 51 CO 0.18 0.64 1.29 0.21 0.02 0.00 0.00 176.95 179.29 3dm1 s LYS 52 N -0.81 4.40 -0.96 4.98 2.20 -0.37 -2.61 119.74 126.56 3dm1 s LYS 52 Ca 0.17 2.00 0.00 0.00 -0.36 0.00 0.00 55.97 57.78 3dm1 s LYS 52 Cb -0.13 -3.23 0.00 0.00 -1.51 0.00 0.00 37.83 32.96 3dm1 s LYS 52 CO 0.06 -0.26 0.00 0.41 -0.36 0.00 0.00 175.35 175.20 3dm1 n GLY 53 N 2.62 0.99 3.23 5.54 0.00 -1.26 -4.83 105.19 111.48 3dm1 n GLY 53 Ca 0.07 -0.61 -0.20 0.00 0.00 0.00 0.00 46.02 45.29 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 -2.35 1.44 0.85 1.61 0.08 -1.07 -5.17 117.98 113.37 3dm1 s PHE 54 Ca 0.00 -0.48 -0.13 0.00 0.12 0.00 0.00 56.93 56.45 3dm1 s PHE 54 Cb 0.00 -0.78 0.12 0.00 -0.57 0.00 0.00 43.02 41.79 3dm1 s PHE 54 CO 0.00 0.13 1.21 0.95 -0.10 0.00 0.00 175.22 177.41 3dm1 s THR 55 N -1.55 2.03 0.53 0.64 -4.23 -1.26 -4.70 115.64 107.09 3dm1 s THR 55 Ca 0.04 -0.04 0.23 0.00 -1.18 0.00 0.00 61.69 60.74 3dm1 s THR 55 Cb -0.08 -2.99 0.36 0.00 1.34 0.00 0.00 72.50 71.13 3dm1 s THR 55 CO 0.03 0.00 2.04 0.44 -0.54 0.00 0.00 174.62 176.59 3dm1 h ASP 56 N -1.20 0.00 -0.02 3.99 3.32 -1.99 -1.45 116.42 119.07 3dm1 h ASP 56 Ca -0.45 0.00 0.01 0.00 0.02 0.00 0.00 57.03 56.61 3dm1 h ASP 56 Cb 1.29 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.84 3dm1 h ASP 56 CO 0.55 0.00 0.08 0.00 -1.72 0.00 0.00 179.24 178.15 3dm1 h ALA 57 N 1.81 1.21 -0.08 3.45 0.00 -2.01 0.98 119.26 124.62 3dm1 h ALA 57 Ca 0.18 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.08 3dm1 h ALA 57 Cb 0.71 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.51 3dm1 h ALA 57 CO -0.00 -0.09 0.00 -0.25 0.00 0.00 0.00 179.25 178.91 3dm1 n ASP 58 N -3.22 2.39 -4.74 0.00 8.00 -0.54 -4.98 116.55 113.46 3dm1 n ASP 58 Ca -0.02 -1.79 -0.40 0.00 0.71 0.00 0.00 54.79 53.29 3dm1 n ASP 58 Cb 0.15 -0.04 0.02 0.00 -0.02 0.00 0.00 41.12 41.24 3dm1 n ASP 58 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 3dm1 n ASN 59 N 0.85 2.88 -4.14 -2.24 3.02 0.34 -4.83 115.26 111.13 3dm1 n ASN 59 Ca 0.17 1.07 -0.09 0.00 -0.03 0.00 0.00 54.58 55.69 3dm1 n ASN 59 Cb 0.49 -1.56 -0.10 0.00 -0.61 0.00 0.00 39.78 37.99 3dm1 n ASN 59 CO 0.00 0.00 0.00 0.42 -2.62 0.00 0.00 177.26 175.06 3dm1 s THR 60 N -1.23 0.52 -0.18 3.41 -4.23 -1.09 -4.96 115.64 107.89 3dm1 s THR 60 Ca 0.64 -1.89 -0.12 0.00 -1.18 0.00 0.00 61.69 59.14 3dm1 s THR 60 Cb -0.46 -1.62 -0.05 0.00 1.34 0.00 0.00 72.50 71.71 3dm1 s THR 60 CO 0.55 -0.92 0.23 0.26 -0.54 0.00 0.00 174.62 174.20 3dm1 s TRP 61 N -3.72 3.43 -0.01 3.99 0.52 -1.26 -0.78 118.94 121.11 3dm1 s TRP 61 Ca 0.10 0.48 0.06 0.00 0.02 0.00 0.00 56.10 56.76 3dm1 s TRP 61 Cb 0.06 -2.27 -0.01 0.00 -1.15 0.00 0.00 33.47 30.09 3dm1 s TRP 61 CO -0.07 0.24 -0.18 -1.21 0.02 0.00 0.00 176.95 175.76 3dm1 s GLU 62 N 0.47 1.44 0.52 4.98 0.41 0.10 -4.91 118.70 121.72 3dm1 s GLU 62 Ca 0.13 -0.67 -0.21 0.00 -0.41 0.00 0.00 54.97 53.81 3dm1 s GLU 62 Cb -0.12 -1.41 -0.06 0.00 -1.78 0.00 0.00 34.13 30.77 3dm1 s GLU 62 CO 0.02 0.38 1.24 -1.25 -0.49 0.00 0.00 175.26 175.16 3dm1 s PRO 63 N -0.50 3.34 0.47 0.39 0.04 -1.26 -0.36 135.00 137.13 3dm1 s PRO 63 Ca 0.07 1.93 0.26 0.00 0.04 0.00 0.00 61.00 63.31 3dm1 s PRO 63 Cb -0.07 -2.22 1.31 0.00 0.04 0.00 0.00 34.50 33.55 3dm1 s PRO 63 CO -0.00 -0.94 1.81 1.05 0.04 0.00 0.00 177.00 178.95 3dm1 h GLU 64 N 1.53 0.20 0.00 4.56 4.11 -1.68 -0.30 114.58 123.00 3dm1 h GLU 64 Ca -0.50 -0.01 0.00 0.00 0.07 0.00 0.00 59.36 58.92 3dm1 h GLU 64 Cb 1.28 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.48 3dm1 h GLU 64 CO 0.58 0.13 0.00 -0.85 0.07 0.00 0.00 179.01 178.94 3dm1 n GLU 65 N -4.42 0.87 0.03 1.06 0.00 -1.26 -1.43 120.64 115.50 3dm1 n GLU 65 Ca 0.24 0.00 0.12 0.00 0.00 0.00 0.00 57.16 57.52 3dm1 n GLU 65 Cb 1.00 -1.50 0.28 0.00 0.00 0.00 0.00 31.44 31.22 3dm1 n GLU 65 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.13 177.22 3dm1 n ASN 66 N -1.01 0.54 -4.92 -1.84 4.13 -0.12 -4.91 115.26 107.11 3dm1 n ASN 66 Ca 0.21 0.08 -0.27 0.00 1.68 0.00 0.00 54.58 56.28 3dm1 n ASN 66 Cb 0.10 0.02 -0.03 0.00 -1.54 0.00 0.00 39.78 38.34 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 -3.63 4.15 0.04 3.41 1.02 -0.52 -5.02 118.68 118.14 3dm1 s LEU 67 Ca 0.09 0.48 0.01 0.00 0.02 0.00 0.00 54.13 54.74 3dm1 s LEU 67 Cb 0.16 -3.28 -0.26 0.00 0.02 0.00 0.00 46.19 42.83 3dm1 s LEU 67 CO 0.68 -0.13 1.01 -2.24 0.02 0.00 0.00 176.35 175.69 3dm1 h ASP 68 N 1.67 0.26 -2.02 2.29 3.04 -1.91 -3.40 116.42 116.35 3dm1 h ASP 68 Ca -0.48 -0.32 -0.56 0.00 -3.24 0.00 0.00 57.03 52.42 3dm1 h ASP 68 Cb 1.20 -0.08 -0.39 0.00 -1.04 0.00 0.00 39.33 39.01 3dm1 h ASP 68 CO 0.66 1.26 -1.07 0.00 -2.04 0.00 0.00 179.24 178.05 3dm1 h PRO 70 N 3.96 0.00 -0.78 0.00 0.13 -1.83 -2.78 132.00 130.70 3dm1 h PRO 70 Ca 0.08 0.00 0.20 0.00 -0.87 0.00 0.00 66.00 65.41 3dm1 h PRO 70 Cb 0.87 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 31.95 3dm1 h PRO 70 CO 0.49 0.07 0.54 0.93 -0.23 0.00 0.00 178.00 179.80 3dm1 h GLU 71 N 0.00 0.18 -0.46 0.86 3.07 -1.97 0.79 114.58 117.05 3dm1 h GLU 71 Ca -0.00 -0.01 -0.09 0.00 -0.50 0.00 0.00 59.36 58.75 3dm1 h GLU 71 Cb 0.22 -0.04 -0.02 0.00 -0.84 0.00 0.00 28.75 28.07 3dm1 h GLU 71 CO 0.01 0.12 -0.09 1.25 -1.40 0.00 0.00 179.01 178.89 3dm1 h LEU 72 N 0.18 0.81 -0.09 1.33 5.85 -1.92 0.40 115.31 121.88 3dm1 h LEU 72 Ca 0.38 -0.24 -0.03 0.00 0.84 0.00 0.00 57.88 58.83 3dm1 h LEU 72 Cb 1.24 -0.22 -0.00 0.00 0.37 0.00 0.00 40.66 42.05 3dm1 h LEU 72 CO -0.07 0.93 -0.06 0.40 -0.34 0.00 0.00 178.44 179.30 3dm1 h ILE 73 N 0.75 1.35 0.01 4.05 2.04 -1.04 -1.52 117.51 123.14 3dm1 h ILE 73 Ca 0.13 -1.15 0.02 0.00 1.00 0.00 0.00 64.86 64.85 3dm1 h ILE 73 Cb 0.59 1.93 -0.02 0.00 -0.74 0.00 0.00 36.82 38.57 3dm1 h ILE 73 CO 0.04 0.32 -0.12 -0.33 0.00 0.00 0.00 178.15 178.06 3dm1 h GLU 74 N -0.20 -0.20 -0.86 2.37 4.39 -1.26 -0.54 114.58 118.28 3dm1 h GLU 74 Ca 0.02 0.01 0.07 0.00 0.34 0.00 0.00 59.36 59.80 3dm1 h GLU 74 Cb 0.55 0.05 -0.06 0.00 -0.10 0.00 0.00 28.75 29.18 3dm1 h GLU 74 CO 0.02 -0.13 0.53 0.00 -1.16 0.00 0.00 179.01 178.26 3dm1 h ALA 75 N 0.74 1.18 -0.38 3.43 0.00 -0.25 0.24 119.26 124.22 3dm1 h ALA 75 Ca 0.04 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.95 3dm1 h ALA 75 Cb 0.26 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 3dm1 h ALA 75 CO -0.11 0.25 0.25 0.35 0.00 0.00 0.00 179.25 179.99 3dm1 h PHE 76 N 0.95 0.49 -0.00 0.00 3.57 -0.68 -2.98 116.94 118.28 3dm1 h PHE 76 Ca 0.38 0.01 -0.25 0.00 3.53 0.00 0.00 57.97 61.64 3dm1 h PHE 76 Cb 0.20 -0.16 0.02 0.00 2.79 0.00 0.00 35.95 38.80 3dm1 h PHE 76 CO -0.04 0.31 -0.97 -0.07 -2.23 0.00 0.00 178.31 175.32 3dm1 h LEU 77 N 0.52 0.86 0.00 0.59 3.38 -0.60 -3.26 115.31 116.80 3dm1 h LEU 77 Ca 0.14 -0.74 0.00 0.00 0.09 0.00 0.00 57.88 57.37 3dm1 h LEU 77 Cb -0.05 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 40.44 3dm1 h LEU 77 CO -0.03 1.48 0.00 0.59 0.09 0.00 0.00 178.44 180.57 3dm1 n ASN 78 N -3.92 0.00 -1.53 -0.43 3.02 0.80 -2.43 115.26 110.77 3dm1 n ASN 78 Ca -0.11 0.34 0.08 0.00 -0.03 0.00 0.00 54.58 54.86 3dm1 n ASN 78 Cb 0.85 -0.42 0.33 0.00 -0.61 0.00 0.00 39.78 39.93 3dm1 n ASN 78 CO 0.00 0.00 0.00 -1.54 -2.62 0.00 0.00 177.26 173.10 3dm1 n SER 79 N -1.42 4.53 0.00 6.41 3.41 -1.13 -5.06 113.62 120.35 3dm1 n SER 79 Ca 0.05 -2.50 0.00 0.00 -0.26 0.00 0.00 58.87 56.16 3dm1 n SER 79 Cb 0.16 -0.58 0.00 0.00 -0.26 0.00 0.00 64.21 63.53 3dm1 n SER 79 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88