#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1prb n ILE 2 N 0.00 0.00 -0.33 1.09 0.00 -1.26 -4.84 119.36 114.02 1prb n ILE 2 Ca 0.00 0.00 0.29 0.00 0.00 0.00 0.00 62.75 63.04 1prb n ILE 2 Cb 0.00 -0.00 0.49 0.00 0.00 0.00 0.00 39.64 40.12 1prb n ILE 2 CO 0.00 0.00 0.00 -0.67 0.00 0.00 0.00 176.55 175.88 1prb n ASP 3 N 0.00 0.16 0.30 9.51 -0.08 -1.26 0.34 116.55 125.52 1prb n ASP 3 Ca 0.00 1.03 0.03 0.00 -1.51 0.00 0.00 54.79 54.34 1prb n ASP 3 Cb 0.00 -0.51 0.16 0.00 2.34 0.00 0.00 41.12 43.11 1prb n ASP 3 CO 0.00 0.00 0.00 1.56 0.12 0.00 0.00 177.20 178.88 1prb h GLN 4 N 0.00 0.00 0.00 -0.67 7.50 -2.04 -3.21 115.11 116.69 1prb h GLN 4 Ca 0.64 0.00 0.00 0.00 0.50 0.00 0.00 58.65 59.79 1prb h GLN 4 Cb 2.02 0.00 0.00 0.00 0.05 0.00 0.00 27.48 29.55 1prb h GLN 4 CO -0.36 0.00 0.00 1.87 -1.50 0.00 0.00 178.83 178.84 1prb n TRP 5 N -2.43 0.00 0.00 2.96 -0.00 1.02 -3.62 117.44 115.37 1prb n TRP 5 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.50 57.50 1prb n TRP 5 Cb 0.82 0.00 0.00 0.00 -0.00 0.00 0.00 31.31 32.13 1prb n TRP 5 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 177.69 178.97 1prb n LEU 6 N 0.00 0.00 0.00 5.87 4.77 -1.21 -2.81 117.00 123.62 1prb n LEU 6 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 1prb n LEU 6 Cb 0.00 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.09 1prb n LEU 6 CO 0.00 0.00 0.00 -0.11 -1.33 0.00 0.00 177.39 175.95 1prb n LEU 7 N 0.00 0.00 -2.02 2.23 7.94 -1.24 -4.91 117.00 119.01 1prb n LEU 7 Ca 0.00 0.00 -0.10 0.00 -1.11 0.00 0.00 56.01 54.80 1prb n LEU 7 Cb 0.00 -0.20 -0.14 0.00 0.53 0.00 0.00 43.42 43.62 1prb n LEU 7 CO 0.00 0.00 1.43 0.29 -1.11 0.00 0.00 177.39 178.00 1prb n LYS 8 N -2.40 1.68 -0.01 1.96 5.02 -1.12 -4.03 118.16 119.27 1prb n LYS 8 Ca 0.00 -0.80 -0.03 0.00 -2.02 0.00 0.00 58.31 55.46 1prb n LYS 8 Cb 0.00 -1.86 -0.01 0.00 -0.02 0.00 0.00 35.03 33.14 1prb n LYS 8 CO 0.00 0.00 0.00 0.27 -0.52 0.00 0.00 177.40 177.15 1prb n ASN 9 N 2.47 1.28 -0.02 4.39 2.04 -1.26 -4.58 115.26 119.58 1prb n ASN 9 Ca 0.34 0.19 0.07 0.00 -0.44 0.00 0.00 54.58 54.75 1prb n ASN 9 Cb 0.77 -0.47 0.42 0.00 -2.53 0.00 0.00 39.78 37.98 1prb n ASN 9 CO 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 177.26 176.82 1prb n ALA 10 N -3.73 2.58 -0.68 -2.53 0.00 -1.26 -4.13 120.51 110.78 1prb n ALA 10 Ca -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 53.44 53.28 1prb n ALA 10 Cb 0.19 -1.23 0.00 0.00 0.00 0.00 0.00 19.45 18.41 1prb n ALA 10 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 1prb n LYS 11 N -0.68 0.00 -0.14 0.00 4.81 -1.26 -1.04 118.16 119.84 1prb n LYS 11 Ca 0.11 0.34 -0.11 0.00 -0.87 0.00 0.00 58.31 57.78 1prb n LYS 11 Cb 0.06 -1.16 -0.01 0.00 0.02 0.00 0.00 35.03 33.93 1prb n LYS 11 CO 0.00 0.00 0.00 1.49 1.17 0.00 0.00 177.40 180.06 1prb h GLU 12 N 0.00 0.78 -0.68 1.64 4.81 -1.90 -1.83 114.58 117.40 1prb h GLU 12 Ca 0.00 -0.29 0.10 0.00 -0.13 0.00 0.00 59.36 59.05 1prb h GLU 12 Cb 0.00 -0.05 -0.12 0.00 0.63 0.00 0.00 28.75 29.21 1prb h GLU 12 CO 0.00 0.90 -0.42 -0.44 -0.73 0.00 0.00 179.01 178.32 1prb h ASP 13 N 0.61 -1.48 0.46 1.04 5.19 -1.71 1.56 116.42 122.09 1prb h ASP 13 Ca 0.11 0.26 -0.02 0.00 -0.62 0.00 0.00 57.03 56.76 1prb h ASP 13 Cb 0.59 0.69 0.00 0.00 0.18 0.00 0.00 39.33 40.80 1prb h ASP 13 CO 0.04 -0.31 -0.22 0.00 -3.12 0.00 0.00 179.24 175.62 1prb h ALA 14 N 0.80 -0.62 -1.12 3.45 0.00 -1.05 -3.09 119.26 117.64 1prb h ALA 14 Ca 0.22 -0.16 0.31 0.00 0.00 0.00 0.00 54.91 55.28 1prb h ALA 14 Cb 0.56 0.24 -0.06 0.00 0.00 0.00 0.00 17.79 18.52 1prb h ALA 14 CO -0.76 -0.60 0.77 0.82 0.00 0.00 0.00 179.25 179.49 1prb h ILE 15 N -1.12 0.45 0.00 0.00 2.04 -0.93 1.31 117.51 119.25 1prb h ILE 15 Ca -0.06 -0.05 -0.01 0.00 1.00 0.00 0.00 64.86 65.74 1prb h ILE 15 Cb 0.52 0.30 -0.00 0.00 -0.74 0.00 0.00 36.82 36.90 1prb h ILE 15 CO 0.10 0.03 -0.04 0.00 0.00 0.00 0.00 178.15 178.24 1prb h ALA 16 N 1.50 1.23 -0.06 1.87 0.00 0.23 0.11 119.26 124.14 1prb h ALA 16 Ca 0.57 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.44 1prb h ALA 16 Cb 1.97 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.75 1prb h ALA 16 CO -0.12 0.05 0.00 -1.91 0.00 0.00 0.00 179.25 177.27 1prb n GLU 17 N -3.47 2.31 -0.11 0.00 2.13 0.45 -4.39 120.64 117.55 1prb n GLU 17 Ca -0.02 -1.95 -0.18 0.00 0.66 0.00 0.00 57.16 55.67 1prb n GLU 17 Cb 0.15 -1.46 -0.07 0.00 0.27 0.00 0.00 31.44 30.34 1prb n GLU 17 CO 0.00 0.00 0.00 1.28 -0.41 0.00 0.00 177.13 178.00 1prb n LEU 18 N 1.35 1.92 -0.41 4.31 7.99 0.30 -3.50 117.00 128.96 1prb n LEU 18 Ca 0.14 0.39 0.33 0.00 -0.01 0.00 0.00 56.01 56.87 1prb n LEU 18 Cb 0.59 -0.82 0.63 0.00 -0.11 0.00 0.00 43.42 43.71 1prb n LEU 18 CO 0.15 0.09 1.26 0.50 -1.51 0.00 0.00 177.39 177.87 1prb h LYS 19 N -1.00 0.16 0.00 3.23 3.64 -1.50 1.05 116.57 122.15 1prb h LYS 19 Ca -0.31 -0.01 -0.22 0.00 -1.27 0.00 0.00 60.65 58.84 1prb h LYS 19 Cb 1.20 -0.04 -0.03 0.00 -0.41 0.00 0.00 32.23 32.95 1prb h LYS 19 CO -0.19 0.11 -1.09 -0.22 -2.27 0.00 0.00 179.45 175.79 1prb h LYS 20 N 0.17 0.00 0.00 1.90 3.64 -1.77 -3.18 116.57 117.34 1prb h LYS 20 Ca 0.72 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 60.10 1prb h LYS 20 Cb 2.27 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 34.09 1prb h LYS 20 CO -0.30 0.93 0.02 0.00 -2.27 0.00 0.00 179.45 177.83 1prb h ALA 21 N 1.01 1.02 0.00 5.00 0.00 0.11 -3.44 119.26 122.96 1prb h ALA 21 Ca -0.05 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.86 1prb h ALA 21 Cb 1.80 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.59 1prb h ALA 21 CO 0.12 -0.02 0.00 0.41 0.00 0.00 0.00 179.25 179.76 1prb n GLY 22 N -1.20 2.83 3.69 0.00 0.00 -1.08 -5.06 105.19 104.36 1prb n GLY 22 Ca -0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.58 1prb n GLY 22 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1prb s ILE 23 N -2.54 4.45 -0.03 -0.61 1.01 -1.24 -4.88 121.20 117.35 1prb s ILE 23 Ca 0.00 1.75 0.04 0.00 0.00 0.00 0.00 60.65 62.45 1prb s ILE 23 Cb 0.00 -4.13 0.07 0.00 0.01 0.00 0.00 42.46 38.41 1prb s ILE 23 CO 0.00 0.02 0.92 0.35 0.00 0.00 0.00 174.94 176.24 1prb n THR 24 N 4.48 0.86 -1.90 2.92 -2.24 -1.26 -4.08 114.28 113.06 1prb n THR 24 Ca 0.10 -0.95 -0.37 0.00 -2.27 0.00 0.00 64.05 60.56 1prb n THR 24 Cb 0.47 0.44 0.04 0.00 -2.10 0.00 0.00 70.33 69.19 1prb n THR 24 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 1prb s SER 25 N -1.21 5.08 0.08 3.42 0.01 -1.26 -4.91 113.70 114.91 1prb s SER 25 Ca 0.07 2.54 0.24 0.00 1.31 0.00 0.00 55.95 60.11 1prb s SER 25 Cb 0.06 -2.61 0.25 0.00 0.21 0.00 0.00 66.02 63.94 1prb s SER 25 CO 0.01 -1.68 1.22 0.47 0.41 0.00 0.00 173.24 173.67 1prb n ASP 26 N -1.51 0.64 0.00 2.44 9.92 -1.26 -3.45 116.55 123.33 1prb n ASP 26 Ca 0.13 -0.05 0.10 0.00 -0.53 0.00 0.00 54.79 54.45 1prb n ASP 26 Cb 0.48 0.40 0.53 0.00 -0.64 0.00 0.00 41.12 41.89 1prb n ASP 26 CO 0.00 0.00 0.00 0.33 0.13 0.00 0.00 177.20 177.66 1prb n PHE 27 N -1.98 0.00 -0.05 1.24 -0.00 -1.26 -0.09 117.46 115.32 1prb n PHE 27 Ca 0.03 0.00 -0.07 0.00 -0.00 0.00 0.00 57.45 57.41 1prb n PHE 27 Cb 0.43 -0.28 -0.05 0.00 -0.00 0.00 0.00 39.48 39.58 1prb n PHE 27 CO 0.00 0.00 0.00 0.66 -0.00 0.00 0.00 176.76 177.42 1prb n TYR 28 N -1.28 0.00 0.11 -5.13 4.01 -1.24 -4.09 117.16 109.54 1prb n TYR 28 Ca 0.10 0.00 -0.23 0.00 -0.16 0.00 0.00 57.90 57.61 1prb n TYR 28 Cb 0.16 -0.40 -0.14 0.00 -0.31 0.00 0.00 39.34 38.65 1prb n TYR 28 CO 0.00 0.00 0.00 0.74 -0.46 0.00 0.00 176.86 177.14 1prb h PHE 29 N -0.02 0.96 0.21 -0.72 0.04 -1.57 -2.91 116.94 112.93 1prb h PHE 29 Ca -0.23 -0.64 -0.01 0.00 2.80 0.00 0.00 57.97 59.88 1prb h PHE 29 Cb 1.35 -0.06 0.00 0.00 2.20 0.00 0.00 35.95 39.45 1prb h PHE 29 CO 0.01 1.49 -0.10 -0.91 -0.60 0.00 0.00 178.31 178.20 1prb h ASN 30 N 0.15 -0.24 0.08 2.17 4.21 -0.76 -2.53 115.58 118.66 1prb h ASN 30 Ca -0.21 -0.27 0.00 0.00 1.21 0.00 0.00 56.30 57.04 1prb h ASN 30 Cb 1.97 0.06 0.00 0.00 -1.12 0.00 0.00 38.32 39.24 1prb h ASN 30 CO 0.24 0.18 0.00 0.00 -1.29 0.00 0.00 177.43 176.56 1prb n ALA 31 N -2.47 1.55 0.03 -0.83 0.00 -1.24 -2.55 120.51 115.00 1prb n ALA 31 Ca -0.09 -0.03 -0.12 0.00 0.00 0.00 0.00 53.44 53.20 1prb n ALA 31 Cb 0.26 -1.10 -0.09 0.00 0.00 0.00 0.00 19.45 18.52 1prb n ALA 31 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 1prb h ILE 32 N 0.00 1.15 0.00 0.00 1.08 -1.24 -2.58 117.51 115.93 1prb h ILE 32 Ca 0.00 -1.08 0.00 0.00 -0.39 0.00 0.00 64.86 63.39 1prb h ILE 32 Cb 0.04 1.82 0.00 0.00 -3.07 0.00 0.00 36.82 35.61 1prb h ILE 32 CO 0.00 0.26 0.00 -0.46 -0.69 0.00 0.00 178.15 177.26 1prb n ASN 33 N -4.91 0.00 0.08 1.72 6.94 -1.06 -2.23 115.26 115.80 1prb n ASN 33 Ca -0.08 0.49 0.02 0.00 -0.02 0.00 0.00 54.58 54.98 1prb n ASN 33 Cb 0.26 -0.50 -0.03 0.00 -2.36 0.00 0.00 39.78 37.16 1prb n ASN 33 CO 0.00 0.00 0.00 0.11 -1.03 0.00 0.00 177.26 176.34 1prb h LYS 34 N 0.00 0.00 0.00 -3.83 1.57 -1.56 -3.47 116.57 109.28 1prb h LYS 34 Ca 0.00 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 58.76 1prb h LYS 34 Cb 0.29 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.61 1prb h LYS 34 CO 0.00 0.37 -0.01 0.00 -0.57 0.00 0.00 179.45 179.23 1prb n ALA 35 N -2.31 -0.36 -0.04 3.86 0.00 -0.95 -4.96 120.51 115.76 1prb n ALA 35 Ca -0.04 -0.10 -0.04 0.00 0.00 0.00 0.00 53.44 53.26 1prb n ALA 35 Cb 0.78 -0.01 -0.01 0.00 0.00 0.00 0.00 19.45 20.20 1prb n ALA 35 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1prb n LYS 36 N 2.10 0.26 -2.06 0.00 5.02 -1.26 -4.95 118.16 117.27 1prb n LYS 36 Ca 0.01 0.18 -0.01 0.00 -2.02 0.00 0.00 58.31 56.47 1prb n LYS 36 Cb 0.04 -1.04 -0.00 0.00 -0.02 0.00 0.00 35.03 34.01 1prb n LYS 36 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 1prb n THR 37 N -3.49 0.00 -0.17 -0.18 -2.24 -1.26 -4.57 114.28 102.38 1prb n THR 37 Ca -0.06 -0.05 -0.01 0.00 -2.27 0.00 0.00 64.05 61.65 1prb n THR 37 Cb 0.23 0.01 0.22 0.00 -2.10 0.00 0.00 70.33 68.70 1prb n THR 37 CO 0.00 0.00 0.00 0.58 -0.57 0.00 0.00 175.07 175.08 1prb h VAL 38 N 1.01 1.21 0.00 2.28 2.07 -1.97 -0.40 116.25 120.44 1prb h VAL 38 Ca -0.01 -0.58 -0.03 0.00 0.82 0.00 0.00 66.70 66.90 1prb h VAL 38 Cb 0.03 0.39 -0.00 0.00 -1.52 0.00 0.00 31.29 30.19 1prb h VAL 38 CO 0.02 0.24 -0.16 -0.33 0.02 0.00 0.00 177.57 177.36 1prb h GLU 39 N 0.89 0.00 0.10 1.57 5.08 -1.98 0.54 114.58 120.79 1prb h GLU 39 Ca 0.22 0.00 -0.27 0.00 -1.00 0.00 0.00 59.36 58.32 1prb h GLU 39 Cb 0.09 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.34 1prb h GLU 39 CO -0.03 0.16 -1.23 0.93 -1.00 0.00 0.00 179.01 177.84 1prb h GLU 40 N 0.00 0.22 0.27 2.33 4.39 -1.49 -1.52 114.58 118.77 1prb h GLU 40 Ca -0.00 -0.37 -0.01 0.00 0.34 0.00 0.00 59.36 59.31 1prb h GLU 40 Cb 0.31 0.14 0.00 0.00 -0.10 0.00 0.00 28.75 29.11 1prb h GLU 40 CO 0.02 1.17 -0.13 0.28 -1.16 0.00 0.00 179.01 179.19 1prb h VAL 41 N 0.06 0.44 -0.05 3.13 2.07 -0.49 -1.65 116.25 119.76 1prb h VAL 41 Ca -0.12 -0.88 -0.02 0.00 0.82 0.00 0.00 66.70 66.50 1prb h VAL 41 Cb 1.94 0.73 -0.00 0.00 -1.52 0.00 0.00 31.29 32.44 1prb h VAL 41 CO 0.19 0.11 -0.06 0.78 0.02 0.00 0.00 177.57 178.61 1prb h ASN 42 N -0.99 0.06 -0.46 0.57 2.35 -1.06 -1.82 115.58 114.24 1prb h ASN 42 Ca -0.04 -0.01 -0.10 0.00 -0.55 0.00 0.00 56.30 55.60 1prb h ASN 42 Cb 0.46 -0.02 -0.01 0.00 0.05 0.00 0.00 38.32 38.80 1prb h ASN 42 CO 0.06 0.13 -0.12 0.00 -1.65 0.00 0.00 177.43 175.85 1prb h ALA 43 N 1.87 0.63 -0.36 -0.83 0.00 -1.26 -2.59 119.26 116.73 1prb h ALA 43 Ca 0.02 -0.34 0.02 0.00 0.00 0.00 0.00 54.91 54.60 1prb h ALA 43 Cb 0.15 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.76 1prb h ALA 43 CO 0.01 0.54 0.20 -0.07 0.00 0.00 0.00 179.25 179.93 1prb h LEU 44 N 0.73 0.31 -1.78 0.00 3.38 -0.43 -1.08 115.31 116.46 1prb h LEU 44 Ca 0.11 0.01 0.01 0.00 0.09 0.00 0.00 57.88 58.10 1prb h LEU 44 Cb 0.67 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.35 1prb h LEU 44 CO 0.05 0.23 0.16 0.11 0.09 0.00 0.00 178.44 179.08 1prb h LYS 45 N 0.41 0.30 0.00 1.13 6.56 -1.37 0.23 116.57 123.82 1prb h LYS 45 Ca 0.14 -0.02 0.00 0.00 -1.06 0.00 0.00 60.65 59.72 1prb h LYS 45 Cb 0.02 -0.07 0.00 0.00 -0.57 0.00 0.00 32.23 31.61 1prb h LYS 45 CO -0.08 0.20 0.00 -0.91 -2.06 0.00 0.00 179.45 176.60 1prb h ASN 46 N 0.31 0.00 0.91 0.86 2.35 -0.85 -3.13 115.58 116.03 1prb h ASN 46 Ca 0.09 0.00 -0.23 0.00 -0.55 0.00 0.00 56.30 55.61 1prb h ASN 46 Cb -0.01 0.00 -0.03 0.00 0.05 0.00 0.00 38.32 38.33 1prb h ASN 46 CO -0.02 0.00 -1.10 -0.08 -1.65 0.00 0.00 177.43 174.58 1prb h GLU 47 N 0.00 0.03 -0.81 0.81 4.81 0.21 -3.25 114.58 116.38 1prb h GLU 47 Ca 0.00 -0.05 0.12 0.00 -0.13 0.00 0.00 59.36 59.30 1prb h GLU 47 Cb 0.84 0.02 -0.06 0.00 0.63 0.00 0.00 28.75 30.18 1prb h GLU 47 CO 0.00 0.97 0.53 0.82 -0.73 0.00 0.00 179.01 180.60 1prb h ILE 48 N 0.01 0.88 -0.05 2.32 2.04 -1.37 4.65 117.51 125.99 1prb h ILE 48 Ca -0.05 -0.22 0.01 0.00 1.00 0.00 0.00 64.86 65.60 1prb h ILE 48 Cb 1.82 0.18 -0.00 0.00 -0.74 0.00 0.00 36.82 38.07 1prb h ILE 48 CO 0.13 0.12 0.06 0.25 0.00 0.00 0.00 178.15 178.71 1prb h LEU 49 N 0.64 0.00 0.00 1.44 5.85 -1.69 -2.03 115.31 119.52 1prb h LEU 49 Ca 0.39 0.00 0.00 0.00 0.84 0.00 0.00 57.88 59.11 1prb h LEU 49 Cb 0.62 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.65 1prb h LEU 49 CO -0.16 0.00 -0.86 0.29 -0.34 0.00 0.00 178.44 177.38 1prb n LYS 50 N -3.67 1.28 -0.54 1.25 5.02 0.10 -3.69 118.16 117.92 1prb n LYS 50 Ca -0.02 0.00 0.02 0.00 -2.02 0.00 0.00 58.31 56.29 1prb n LYS 50 Cb 0.15 -0.93 0.22 0.00 -0.02 0.00 0.00 35.03 34.45 1prb n LYS 50 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1prb n ALA 51 N -1.37 3.40 0.00 7.82 0.00 1.49 -4.36 120.51 127.50 1prb n ALA 51 Ca 0.00 -1.15 0.00 0.00 0.00 0.00 0.00 53.44 52.29 1prb n ALA 51 Cb 0.07 -1.09 0.00 0.00 0.00 0.00 0.00 19.45 18.43 1prb n ALA 51 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 177.50 175.11 1prb n HIS 52 N 0.27 0.00 0.06 0.00 1.44 -0.93 -4.84 115.22 111.23 1prb n HIS 52 Ca 0.18 0.00 0.01 0.00 -2.01 0.00 0.00 57.72 55.90 1prb n HIS 52 Cb 0.83 0.00 0.01 0.00 0.12 0.00 0.00 29.99 30.95 1prb n HIS 52 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53