#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2khd h SER 2 N 0.00 0.74 -0.81 7.83 0.02 -2.12 -2.24 113.55 116.97 2khd h SER 2 Ca 0.00 -0.07 -0.03 0.00 -0.84 0.00 0.00 61.79 60.84 2khd h SER 2 Cb 0.00 -0.19 -0.04 0.00 0.14 0.00 0.00 62.40 62.31 2khd h SER 2 CO 0.00 0.64 0.39 0.78 -1.14 0.00 0.00 176.83 177.49 2khd h ASN 3 N 0.82 1.07 -2.01 3.07 -0.26 -2.11 -3.45 115.58 112.71 2khd h ASN 3 Ca 0.20 -0.13 -0.38 0.00 -0.56 0.00 0.00 56.30 55.43 2khd h ASN 3 Cb 0.10 -0.28 -0.09 0.00 -1.06 0.00 0.00 38.32 36.99 2khd h ASN 3 CO -0.03 0.91 -0.41 0.00 -1.06 0.00 0.00 177.43 176.85 2khd n GLN 4 N -4.30 -1.59 -1.54 0.81 6.02 -0.84 -4.80 117.38 111.13 2khd n GLN 4 Ca 0.08 1.02 -0.34 0.00 -0.01 0.00 0.00 57.00 57.75 2khd n GLN 4 Cb 0.15 -5.50 -0.06 0.00 1.02 0.00 0.00 30.24 25.84 2khd n GLN 4 CO 0.00 0.00 0.00 -2.37 -1.01 0.00 0.00 177.06 173.68 2khd n THR 5 N -2.93 -0.06 0.00 5.09 5.66 -1.26 -4.79 114.28 115.98 2khd n THR 5 Ca -0.20 -0.64 0.00 0.00 -3.05 0.00 0.00 64.05 60.16 2khd n THR 5 Cb 0.64 -2.29 0.00 0.00 -1.55 0.00 0.00 70.33 67.13 2khd n THR 5 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 2khd n VAL 7 N -2.08 1.07 -2.88 0.00 0.31 -1.26 -5.08 118.33 108.40 2khd n VAL 7 Ca 0.00 -0.34 -0.01 0.00 -0.01 0.00 0.00 64.34 63.98 2khd n VAL 7 Cb 0.00 -1.47 -0.01 0.00 -0.91 0.00 0.00 33.84 31.45 2khd n VAL 7 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72 2khd n GLU 8 N -3.48 -2.50 -2.95 5.55 4.07 -1.26 -4.86 120.64 115.21 2khd n GLU 8 Ca -0.36 2.14 -0.43 0.00 -0.06 0.00 0.00 57.16 58.45 2khd n GLU 8 Cb 0.81 -3.44 -0.05 0.00 -0.06 0.00 0.00 31.44 28.70 2khd n GLU 8 CO 0.00 0.00 0.00 1.21 -0.06 0.00 0.00 177.13 178.28 2khd s ASN 9 N -1.04 6.47 0.57 4.31 2.47 -1.26 -5.03 114.94 121.44 2khd s ASN 9 Ca -0.06 0.10 -0.20 0.00 0.42 0.00 0.00 52.86 53.12 2khd s ASN 9 Cb 0.00 -2.40 -0.04 0.00 -1.45 0.00 0.00 41.25 37.37 2khd s ASN 9 CO 0.46 -0.86 1.24 -1.61 -3.72 0.00 0.00 177.10 172.61 2khd s GLU 10 N 3.26 3.06 -0.20 0.43 2.02 -1.26 -5.00 118.70 121.01 2khd s GLU 10 Ca 0.31 1.92 -0.07 0.00 0.02 0.00 0.00 54.97 57.15 2khd s GLU 10 Cb -0.12 -2.04 -0.04 0.00 0.10 0.00 0.00 34.13 32.03 2khd s GLU 10 CO 0.21 -1.16 0.06 0.08 0.02 0.00 0.00 175.26 174.46 2khd s VAL 11 N -1.51 4.59 -0.22 2.63 1.01 -1.26 -5.08 120.40 120.57 2khd s VAL 11 Ca 0.75 -0.10 -0.20 0.00 0.00 0.00 0.00 61.98 62.43 2khd s VAL 11 Cb -0.33 -3.08 -0.02 0.00 0.00 0.00 0.00 36.38 32.95 2khd s VAL 11 CO 0.37 0.43 0.61 0.00 0.00 0.00 0.00 175.10 176.51 2khd n GLU 13 N 5.23 0.01 -0.62 0.00 -0.58 -1.26 -4.90 120.64 118.52 2khd n GLU 13 Ca -0.02 0.00 -0.02 0.00 -0.42 0.00 0.00 57.16 56.70 2khd n GLU 13 Cb 0.50 -1.50 -0.01 0.00 -0.57 0.00 0.00 31.44 29.85 2khd n GLU 13 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2khd n ALA 14 N -1.51 -0.03 0.11 0.62 0.00 -1.26 -4.67 120.51 113.77 2khd n ALA 14 Ca 0.05 0.04 -0.03 0.00 0.00 0.00 0.00 53.44 53.50 2khd n ALA 14 Cb 0.34 -0.54 0.16 0.00 0.00 0.00 0.00 19.45 19.40 2khd n ALA 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2khd n GLY 16 N 0.21 -1.12 2.27 0.00 0.00 -1.26 -4.25 105.19 101.04 2khd n GLY 16 Ca -0.02 -0.19 -0.34 0.00 0.00 0.00 0.00 46.02 45.47 2khd n GLY 16 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2khd s ALA 18 N 1.57 -3.57 0.08 0.00 0.00 -1.26 -5.11 121.76 113.47 2khd s ALA 18 Ca 0.68 1.29 0.00 0.00 0.00 0.00 0.00 51.96 53.92 2khd s ALA 18 Cb 0.21 -2.74 0.00 0.00 0.00 0.00 0.00 23.12 20.59 2khd s ALA 18 CO -0.06 -2.00 0.00 0.41 0.00 0.00 0.00 175.76 174.12 2khd n GLY 19 N 5.21 -1.86 3.72 0.00 0.00 -1.26 -4.76 105.19 106.24 2khd n GLY 19 Ca 0.08 -1.30 -0.42 0.00 0.00 0.00 0.00 46.02 44.37 2khd n GLY 19 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2khd s GLU 20 N -0.83 4.36 -0.07 1.61 2.02 -1.26 -5.00 118.70 119.54 2khd s GLU 20 Ca 0.00 2.01 -0.17 0.00 0.02 0.00 0.00 54.97 56.83 2khd s GLU 20 Cb 0.00 -3.25 -0.05 0.00 0.10 0.00 0.00 34.13 30.93 2khd s GLU 20 CO 0.00 -0.35 0.46 0.96 0.02 0.00 0.00 175.26 176.35 2khd s ILE 21 N 0.83 5.10 0.00 -1.63 -0.00 -1.26 -3.92 121.20 120.31 2khd s ILE 21 Ca 0.61 0.93 0.00 0.00 -0.00 0.00 0.00 60.65 62.20 2khd s ILE 21 Cb -0.35 -3.79 0.00 0.00 -0.00 0.00 0.00 42.46 38.32 2khd s ILE 21 CO 0.32 0.43 0.00 0.61 -0.00 0.00 0.00 174.94 176.30 2khd n GLY 22 N 2.69 0.40 0.00 6.27 0.00 -1.26 -4.92 105.19 108.38 2khd n GLY 22 Ca -0.10 -1.05 0.11 0.00 0.00 0.00 0.00 46.02 44.98 2khd n GLY 22 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 2khd n PHE 23 N -3.01 0.03 0.46 1.61 7.35 -1.25 -3.99 117.46 118.66 2khd n PHE 23 Ca 0.00 0.01 0.12 0.00 -0.76 0.00 0.00 57.45 56.82 2khd n PHE 23 Cb 0.02 -0.14 0.25 0.00 0.35 0.00 0.00 39.48 39.96 2khd n PHE 23 CO 0.00 0.00 0.00 0.97 -0.76 0.00 0.00 176.76 176.97 2khd h ILE 24 N 0.00 0.00 -0.51 -2.13 2.10 -1.91 -3.29 117.51 111.77 2khd h ILE 24 Ca 0.00 -0.66 -0.05 0.00 1.08 0.00 0.00 64.86 65.23 2khd h ILE 24 Cb 0.54 1.51 -0.02 0.00 -1.09 0.00 0.00 36.82 37.76 2khd h ILE 24 CO 0.00 0.00 0.13 0.40 -1.08 0.00 0.00 178.15 177.60 2khd h ILE 25 N 0.00 1.24 -2.82 2.19 2.04 -1.99 -3.49 117.51 114.68 2khd h ILE 25 Ca 0.00 -0.85 0.31 0.00 1.00 0.00 0.00 64.86 65.33 2khd h ILE 25 Cb 0.83 0.82 -0.10 0.00 -0.74 0.00 0.00 36.82 37.63 2khd h ILE 25 CO 0.00 0.31 -0.60 0.54 0.00 0.00 0.00 178.15 178.39 2khd n ARG 26 N -4.45 -2.49 -2.04 2.37 1.74 -1.24 -4.13 116.66 106.42 2khd n ARG 26 Ca 0.02 1.77 -0.27 0.00 -0.77 0.00 0.00 57.85 58.60 2khd n ARG 26 Cb 0.22 -3.06 -0.06 0.00 -1.02 0.00 0.00 32.46 28.55 2khd n ARG 26 CO 0.00 0.00 0.00 -2.00 -1.52 0.00 0.00 177.63 174.11 2khd s GLU 27 N -2.68 2.45 0.79 5.56 2.12 -1.26 -4.93 118.70 120.74 2khd s GLU 27 Ca 0.00 -0.79 -0.08 0.00 0.36 0.00 0.00 54.97 54.46 2khd s GLU 27 Cb 0.00 -5.16 0.11 0.00 0.26 0.00 0.00 34.13 29.34 2khd s GLU 27 CO 0.00 -3.82 1.11 0.20 -0.54 0.00 0.00 175.26 172.20 2khd s GLY 28 N 7.21 1.72 0.41 -1.50 0.00 -1.26 -4.95 107.32 108.96 2khd s GLY 28 Ca 0.70 -1.13 0.20 0.00 0.00 0.00 0.00 44.72 44.49 2khd s GLY 28 CO 0.08 -0.59 1.84 -0.55 0.00 0.00 0.00 173.10 173.89 2khd h ASP 29 N -0.90 0.00 -0.67 1.64 3.32 -1.96 -2.29 116.42 115.56 2khd h ASP 29 Ca -0.43 0.00 -0.18 0.00 0.02 0.00 0.00 57.03 56.44 2khd h ASP 29 Cb 1.29 0.00 -0.11 0.00 0.22 0.00 0.00 39.33 40.73 2khd h ASP 29 CO 0.51 0.31 0.23 -0.90 -1.72 0.00 0.00 179.24 177.67 2khd n ASP 30 N -3.69 4.66 -4.36 6.45 5.68 -1.26 -4.88 116.55 119.15 2khd n ASP 30 Ca -0.01 -3.08 -0.32 0.00 -0.50 0.00 0.00 54.79 50.88 2khd n ASP 30 Cb 0.42 -0.72 -0.15 0.00 -1.14 0.00 0.00 41.12 39.52 2khd n ASP 30 CO 0.00 0.00 0.00 -0.69 -1.33 0.00 0.00 177.20 175.18 2khd s VAL 31 N -2.74 2.74 0.17 2.12 1.01 -0.86 -2.43 120.40 120.40 2khd s VAL 31 Ca 0.50 -0.80 0.00 0.00 0.00 0.00 0.00 61.98 61.68 2khd s VAL 31 Cb 0.40 -2.09 -0.04 0.00 0.00 0.00 0.00 36.38 34.65 2khd s VAL 31 CO 0.13 0.55 0.34 0.00 0.00 0.00 0.00 175.10 176.13 2khd s ALA 32 N -0.03 3.88 -0.24 5.51 0.00 0.13 -4.76 121.76 126.25 2khd s ALA 32 Ca -0.05 -0.88 -0.10 0.00 0.00 0.00 0.00 51.96 50.93 2khd s ALA 32 Cb -0.14 -1.92 -0.05 0.00 0.00 0.00 0.00 23.12 21.01 2khd s ALA 32 CO 0.04 0.50 0.13 -2.00 0.00 0.00 0.00 175.76 174.44 2khd s GLU 33 N -3.21 3.97 -0.07 0.00 2.56 -1.26 -2.59 118.70 118.10 2khd s GLU 33 Ca 0.37 -0.32 0.04 0.00 0.00 0.00 0.00 54.97 55.06 2khd s GLU 33 Cb -0.11 -3.47 0.00 0.00 2.00 0.00 0.00 34.13 32.55 2khd s GLU 33 CO 0.29 0.02 -0.19 0.08 -0.56 0.00 0.00 175.26 174.90 2khd s VAL 34 N 1.15 1.61 -0.01 3.70 1.01 -0.63 -4.98 120.40 122.25 2khd s VAL 34 Ca 0.06 -0.78 0.01 0.00 0.00 0.00 0.00 61.98 61.28 2khd s VAL 34 Cb -0.14 -1.40 -0.00 0.00 0.00 0.00 0.00 36.38 34.84 2khd s VAL 34 CO 0.05 0.46 -0.05 -0.55 0.00 0.00 0.00 175.10 175.01 2khd s SER 35 N 0.30 0.60 -0.02 3.32 0.15 -1.26 -2.05 113.70 114.75 2khd s SER 35 Ca -0.12 -0.09 0.05 0.00 0.70 0.00 0.00 55.95 56.49 2khd s SER 35 Cb -0.15 -0.10 -0.01 0.00 -1.71 0.00 0.00 66.02 64.05 2khd s SER 35 CO 0.05 0.05 -0.17 -0.22 1.20 0.00 0.00 173.24 174.15 2khd s LEU 36 N 0.01 2.01 0.02 3.45 2.96 -1.09 -5.04 118.68 121.00 2khd s LEU 36 Ca 0.00 -0.31 0.04 0.00 -0.22 0.00 0.00 54.13 53.65 2khd s LEU 36 Cb -0.03 -0.88 -0.03 0.00 0.50 0.00 0.00 46.19 45.74 2khd s LEU 36 CO -0.00 0.20 -0.10 -0.36 -1.32 0.00 0.00 176.35 174.77 2khd s PHE 37 N -0.33 2.79 0.11 5.38 0.08 -1.26 -2.11 117.98 122.63 2khd s PHE 37 Ca 0.05 -0.10 -0.25 0.00 0.12 0.00 0.00 56.93 56.75 2khd s PHE 37 Cb -0.07 -1.56 0.09 0.00 -0.57 0.00 0.00 43.02 40.90 2khd s PHE 37 CO -0.00 0.34 1.12 0.20 -0.10 0.00 0.00 175.22 176.78 2khd s GLY 38 N -1.47 -0.07 0.00 4.36 0.00 -1.06 -4.97 107.32 104.11 2khd s GLY 38 Ca 0.17 -0.03 0.00 0.00 0.00 0.00 0.00 44.72 44.86 2khd s GLY 38 CO 0.07 2.43 0.00 1.44 0.00 0.00 0.00 173.10 177.04 2khd n SER 39 N -0.97 0.00 -4.96 1.64 7.64 -1.26 -4.32 113.62 111.39 2khd n SER 39 Ca -0.03 0.35 -0.23 0.00 1.01 0.00 0.00 58.87 59.97 2khd n SER 39 Cb 0.60 -0.42 -0.02 0.00 -1.01 0.00 0.00 64.21 63.36 2khd n SER 39 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 2khd s ASP 40 N -2.83 6.32 0.18 6.43 2.15 -1.26 -3.63 116.67 124.03 2khd s ASP 40 Ca 0.00 0.17 -0.11 0.00 0.43 0.00 0.00 52.55 53.04 2khd s ASP 40 Cb 0.00 -1.91 0.10 0.00 -0.30 0.00 0.00 42.92 40.81 2khd s ASP 40 CO 0.00 -0.09 1.76 0.50 -0.17 0.00 0.00 175.17 177.16 2khd h LYS 41 N 1.26 0.95 -0.85 4.34 3.64 -1.72 -2.78 116.57 121.40 2khd h LYS 41 Ca -0.51 -0.15 0.18 0.00 -1.27 0.00 0.00 60.65 58.90 2khd h LYS 41 Cb 1.22 -0.16 -0.11 0.00 -0.41 0.00 0.00 32.23 32.77 2khd h LYS 41 CO 0.62 0.77 0.38 0.00 -2.27 0.00 0.00 179.45 178.96 2khd h ALA 42 N 1.12 1.30 -0.41 5.00 0.00 -1.94 0.32 119.26 124.66 2khd h ALA 42 Ca 0.22 0.13 -0.09 0.00 0.00 0.00 0.00 54.91 55.17 2khd h ALA 42 Cb 0.16 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 2khd h ALA 42 CO -0.02 -0.24 -0.10 0.45 0.00 0.00 0.00 179.25 179.33 2khd h HIS 43 N 0.47 0.89 -0.44 0.00 3.86 -1.91 -0.66 115.15 117.35 2khd h HIS 43 Ca 0.50 -0.19 -0.04 0.00 -1.16 0.00 0.00 60.37 59.48 2khd h HIS 43 Cb 0.85 -0.22 -0.02 0.00 1.06 0.00 0.00 27.41 29.08 2khd h HIS 43 CO -0.14 0.91 0.13 -0.07 0.86 0.00 0.00 177.93 179.62 2khd h LEU 44 N 0.60 0.66 -0.56 2.43 3.38 -0.69 -1.78 115.31 119.36 2khd h LEU 44 Ca 0.10 -0.22 -0.10 0.00 0.09 0.00 0.00 57.88 57.75 2khd h LEU 44 Cb 0.63 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 41.19 2khd h LEU 44 CO 0.04 0.70 -0.05 -0.33 0.09 0.00 0.00 178.44 178.89 2khd h GLU 45 N 0.58 1.01 -0.51 1.13 3.07 -0.41 -1.11 114.58 118.34 2khd h GLU 45 Ca 0.14 -0.35 -0.00 0.00 -0.50 0.00 0.00 59.36 58.65 2khd h GLU 45 Cb 0.29 -0.08 -0.02 0.00 -0.84 0.00 0.00 28.75 28.10 2khd h GLU 45 CO -0.00 1.03 0.31 0.78 -1.40 0.00 0.00 179.01 179.73 2khd h GLY 46 N 0.90 0.73 2.00 -3.84 0.00 -0.90 -1.60 103.07 100.35 2khd h GLY 46 Ca 0.15 -0.30 -0.07 0.00 0.00 0.00 0.00 47.33 47.12 2khd h GLY 46 CO 0.04 0.29 -0.31 0.50 0.00 0.00 0.00 176.54 177.06 2khd h LYS 47 N 0.68 0.00 -0.47 4.80 1.57 -1.20 -3.08 116.57 118.87 2khd h LYS 47 Ca 0.18 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.95 2khd h LYS 47 Cb -0.02 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.27 2khd h LYS 47 CO -0.04 0.31 0.26 1.25 -0.57 0.00 0.00 179.45 180.67 2khd h LEU 48 N 0.00 0.58 -1.42 2.94 7.12 -0.20 -1.99 115.31 122.35 2khd h LEU 48 Ca -0.00 -0.09 0.15 0.00 0.13 0.00 0.00 57.88 58.07 2khd h LEU 48 Cb 0.80 -0.15 -0.06 0.00 -0.53 0.00 0.00 40.66 40.72 2khd h LEU 48 CO 0.04 0.50 0.55 0.00 -0.13 0.00 0.00 178.44 179.41 2khd h ALA 49 N 1.11 1.98 -0.31 1.25 0.00 -1.40 0.13 119.26 122.01 2khd h ALA 49 Ca 0.17 0.01 -0.14 0.00 0.00 0.00 0.00 54.91 54.95 2khd h ALA 49 Cb 0.05 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 2khd h ALA 49 CO -0.03 -0.22 -0.36 0.93 0.00 0.00 0.00 179.25 179.58 2khd h GLU 50 N 0.55 0.71 -0.74 0.00 4.39 -1.48 -2.86 114.58 115.15 2khd h GLU 50 Ca 0.42 -0.34 -0.05 0.00 0.34 0.00 0.00 59.36 59.73 2khd h GLU 50 Cb 0.83 -0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 29.45 2khd h GLU 50 CO -0.17 0.96 0.27 1.88 -1.16 0.00 0.00 179.01 180.78 2khd h TYR 51 N 0.59 1.15 -0.43 4.33 -1.99 -0.37 -2.29 116.97 117.96 2khd h TYR 51 Ca 0.06 -0.10 -0.04 0.00 2.00 0.00 0.00 58.73 60.66 2khd h TYR 51 Cb 0.88 -0.34 -0.02 0.00 2.00 0.00 0.00 36.73 39.26 2khd h TYR 51 CO 0.04 0.89 0.13 0.82 -0.00 0.00 0.00 178.16 180.04 2khd h ILE 52 N 1.09 1.22 -0.82 -2.88 1.08 -1.23 -1.57 117.51 114.41 2khd h ILE 52 Ca 0.24 -0.73 0.00 0.00 -0.39 0.00 0.00 64.86 63.98 2khd h ILE 52 Cb 0.25 0.89 -0.04 0.00 -3.07 0.00 0.00 36.82 34.85 2khd h ILE 52 CO -0.02 0.26 0.51 0.28 -0.69 0.00 0.00 178.15 178.50 2khd h SER 53 N 0.55 0.97 -0.72 1.72 0.02 -1.27 -2.18 113.55 112.64 2khd h SER 53 Ca 0.14 -0.05 -0.06 0.00 -0.84 0.00 0.00 61.79 60.98 2khd h SER 53 Cb 0.27 -0.24 -0.03 0.00 0.14 0.00 0.00 62.40 62.54 2khd h SER 53 CO -0.00 0.73 0.22 -0.07 -1.14 0.00 0.00 176.83 176.57 2khd h LEU 54 N 1.12 1.05 -0.42 5.07 3.38 -1.15 -2.38 115.31 121.96 2khd h LEU 54 Ca 0.30 -0.21 0.03 0.00 0.09 0.00 0.00 57.88 58.09 2khd h LEU 54 Cb -0.08 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 40.37 2khd h LEU 54 CO -0.06 0.98 0.22 0.00 0.09 0.00 0.00 178.44 179.66 2khd h ALA 55 N 1.11 0.53 -0.61 1.53 0.00 -0.67 0.79 119.26 121.94 2khd h ALA 55 Ca 0.23 0.01 -0.06 0.00 0.00 0.00 0.00 54.91 55.10 2khd h ALA 55 Cb 0.31 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 2khd h ALA 55 CO -0.01 -0.14 0.15 0.87 0.00 0.00 0.00 179.25 180.12 2khd h LYS 56 N 0.43 0.97 -0.45 0.00 1.57 -1.27 0.60 116.57 118.42 2khd h LYS 56 Ca 0.18 -0.24 -0.05 0.00 -1.87 0.00 0.00 60.65 58.68 2khd h LYS 56 Cb 0.08 -0.13 -0.02 0.00 0.08 0.00 0.00 32.23 32.25 2khd h LYS 56 CO -0.12 0.89 0.11 1.96 -0.57 0.00 0.00 179.45 181.71 2khd h GLN 57 N 0.89 0.73 -0.35 3.15 4.20 -0.93 -3.00 115.11 119.80 2khd h GLN 57 Ca 0.19 -0.18 -0.05 0.00 0.06 0.00 0.00 58.65 58.67 2khd h GLN 57 Cb 0.35 -0.09 -0.01 0.00 0.30 0.00 0.00 27.48 28.03 2khd h GLN 57 CO 0.00 0.73 0.02 0.28 -0.67 0.00 0.00 178.83 179.19 2khd h VAL 58 N 0.60 1.25 -3.97 -0.54 2.07 -0.65 -3.45 116.25 111.57 2khd h VAL 58 Ca 0.14 -0.93 -0.23 0.00 0.82 0.00 0.00 66.70 66.50 2khd h VAL 58 Cb 0.33 1.18 -0.20 0.00 -1.52 0.00 0.00 31.29 31.08 2khd h VAL 58 CO 0.00 0.31 -0.72 -0.47 0.02 0.00 0.00 177.57 176.71 2khd s TYR 59 N -5.05 0.55 0.00 1.57 5.04 0.18 -5.05 117.35 114.60 2khd s TYR 59 Ca -0.13 -0.58 0.00 0.00 -2.44 0.00 0.00 57.07 53.91 2khd s TYR 59 Cb 0.09 -0.35 0.00 0.00 0.35 0.00 0.00 41.96 42.05 2khd s TYR 59 CO 0.77 -0.14 0.00 0.00 -1.34 0.00 0.00 175.55 174.84 2khd n ALA 60 N 1.28 0.00 -1.51 3.97 0.00 -1.25 -3.92 120.51 119.07 2khd n ALA 60 Ca -0.22 0.00 -0.23 0.00 0.00 0.00 0.00 53.44 52.99 2khd n ALA 60 Cb 0.56 0.00 -0.19 0.00 0.00 0.00 0.00 19.45 19.82 2khd n ALA 60 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 2khd n ASN 61 N 0.00 -0.63 -4.77 0.00 3.02 -1.26 -4.69 115.26 106.93 2khd n ASN 61 Ca 0.00 -0.60 -0.36 0.00 -0.03 0.00 0.00 54.58 53.59 2khd n ASN 61 Cb 0.00 -0.79 -0.07 0.00 -0.61 0.00 0.00 39.78 38.31 2khd n ASN 61 CO 0.00 0.00 0.00 0.54 -2.62 0.00 0.00 177.26 175.18 2khd s VAL 62 N 3.84 5.41 -0.12 2.41 0.11 -1.26 -5.08 120.40 125.71 2khd s VAL 62 Ca 1.26 0.25 -0.04 0.00 -2.93 0.00 0.00 61.98 60.51 2khd s VAL 62 Cb -0.77 -3.48 -0.04 0.00 -1.53 0.00 0.00 36.38 30.57 2khd s VAL 62 CO 0.47 0.48 0.03 -1.61 -3.33 0.00 0.00 175.10 171.15 2khd s GLU 63 N 0.01 3.36 0.13 1.54 8.01 -1.26 -4.99 118.70 125.50 2khd s GLU 63 Ca 0.11 -0.37 -0.11 0.00 0.01 0.00 0.00 54.97 54.61 2khd s GLU 63 Cb -0.12 -2.96 0.01 0.00 -4.31 0.00 0.00 34.13 26.75 2khd s GLU 63 CO 0.00 0.56 0.30 1.52 0.01 0.00 0.00 175.26 177.65 2khd s TYR 64 N -0.47 0.10 -0.02 1.61 1.13 -1.26 -1.54 117.35 116.90 2khd s TYR 64 Ca 0.09 -0.48 -0.05 0.00 -1.41 0.00 0.00 57.07 55.22 2khd s TYR 64 Cb -0.12 0.06 0.00 0.00 -1.10 0.00 0.00 41.96 40.81 2khd s TYR 64 CO 0.02 -0.66 0.11 -2.00 -2.51 0.00 0.00 175.55 170.50 2khd s GLU 65 N -3.88 0.28 -0.10 -3.49 2.56 -1.06 -4.99 118.70 108.03 2khd s GLU 65 Ca 0.08 -0.13 0.04 0.00 0.00 0.00 0.00 54.97 54.96 2khd s GLU 65 Cb 0.03 0.12 0.00 0.00 2.00 0.00 0.00 34.13 36.28 2khd s GLU 65 CO -0.08 -0.06 -0.22 0.54 -0.56 0.00 0.00 175.26 174.89 2khd s VAL 66 N -0.64 1.93 0.65 3.70 0.11 -1.26 -2.26 120.40 122.62 2khd s VAL 66 Ca -0.07 -0.94 -0.11 0.00 -2.93 0.00 0.00 61.98 57.93 2khd s VAL 66 Cb -0.04 -1.67 -0.02 0.00 -1.53 0.00 0.00 36.38 33.11 2khd s VAL 66 CO 0.01 0.53 1.04 0.00 -3.33 0.00 0.00 175.10 173.35 2khd s ALA 67 N 0.39 2.92 0.38 1.54 0.00 -1.06 -4.99 121.76 120.94 2khd s ALA 67 Ca -0.18 -0.00 -0.28 0.00 0.00 0.00 0.00 51.96 51.50 2khd s ALA 67 Cb -0.18 -3.12 -0.11 0.00 0.00 0.00 0.00 23.12 19.71 2khd s ALA 67 CO 0.08 -0.91 1.47 -0.35 0.00 0.00 0.00 175.76 176.05 2khd n PRO 68 N -2.89 2.61 -4.28 0.00 -0.04 -1.26 -4.75 135.00 124.39 2khd n PRO 68 Ca 0.07 0.92 -0.19 0.00 -0.04 0.00 0.00 63.50 64.26 2khd n PRO 68 Cb 0.54 -2.65 -0.15 0.00 -0.04 0.00 0.00 33.50 31.19 2khd n PRO 68 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 2khd s VAL 69 N -1.13 0.62 0.78 0.52 1.01 -1.26 -4.93 120.40 116.02 2khd s VAL 69 Ca 0.54 -0.28 -0.12 0.00 0.00 0.00 0.00 61.98 62.13 2khd s VAL 69 Cb -0.48 -0.56 0.06 0.00 0.00 0.00 0.00 36.38 35.40 2khd s VAL 69 CO 0.63 0.20 1.11 0.00 0.00 0.00 0.00 175.10 177.04 2khd s ALA 70 N 0.21 2.41 0.14 5.51 0.00 -1.26 -4.94 121.76 123.82 2khd s ALA 70 Ca -0.03 -0.30 -0.15 0.00 0.00 0.00 0.00 51.96 51.48 2khd s ALA 70 Cb -0.07 -3.07 0.02 0.00 0.00 0.00 0.00 23.12 19.99 2khd s ALA 70 CO 0.00 -1.61 1.70 0.22 0.00 0.00 0.00 175.76 176.06 2khd h ASP 71 N -1.00 0.62 -0.78 0.00 1.82 -2.00 -2.61 116.42 112.47 2khd h ASP 71 Ca -0.47 -0.16 -0.25 0.00 -0.39 0.00 0.00 57.03 55.76 2khd h ASP 71 Cb 1.27 -0.16 -0.15 0.00 0.68 0.00 0.00 39.33 40.97 2khd h ASP 71 CO 0.61 0.61 0.32 0.59 -1.61 0.00 0.00 179.24 179.76 2khd n ASN 72 N -4.61 4.75 0.25 2.28 3.02 -1.26 -2.35 115.26 117.35 2khd n ASN 72 Ca 0.01 -3.25 0.11 0.00 -0.03 0.00 0.00 54.58 51.41 2khd n ASN 72 Cb 0.15 -0.76 0.67 0.00 -0.61 0.00 0.00 39.78 39.23 2khd n ASN 72 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 2khd h ALA 73 N 2.54 1.39 0.00 5.41 0.00 -1.76 -3.45 119.26 123.39 2khd h ALA 73 Ca 0.31 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 55.10 2khd h ALA 73 Cb 2.41 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 20.18 2khd h ALA 73 CO 0.79 0.17 0.00 0.25 0.00 0.00 0.00 179.25 180.46 2khd n THR 74 N -3.81 0.00 -3.91 0.00 -2.24 -1.24 -4.81 114.28 98.26 2khd n THR 74 Ca -0.02 0.00 -0.09 0.00 -2.27 0.00 0.00 64.05 61.67 2khd n THR 74 Cb 0.24 -0.47 -0.09 0.00 -2.10 0.00 0.00 70.33 67.91 2khd n THR 74 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 2khd s GLU 75 N -0.94 0.68 -0.01 -0.78 2.02 -1.26 -2.56 118.70 115.84 2khd s GLU 75 Ca 0.00 -0.84 -0.02 0.00 0.02 0.00 0.00 54.97 54.13 2khd s GLU 75 Cb 0.00 0.27 0.00 0.00 0.10 0.00 0.00 34.13 34.50 2khd s GLU 75 CO 0.00 -0.18 0.04 -1.17 0.02 0.00 0.00 175.26 173.97 2khd s LEU 76 N -2.41 1.85 -0.11 1.80 0.20 -0.90 -4.83 118.68 114.29 2khd s LEU 76 Ca -0.01 0.03 0.03 0.00 0.69 0.00 0.00 54.13 54.88 2khd s LEU 76 Cb 0.02 0.16 0.00 0.00 -0.43 0.00 0.00 46.19 45.94 2khd s LEU 76 CO -0.07 -0.05 -0.23 -2.28 -0.29 0.00 0.00 176.35 173.43 2khd s HIS 77 N -0.14 2.54 0.05 5.38 5.65 -1.26 -2.67 115.29 124.84 2khd s HIS 77 Ca -0.02 -1.12 -0.14 0.00 0.25 0.00 0.00 55.06 54.04 2khd s HIS 77 Cb -0.01 -1.71 0.02 0.00 -1.18 0.00 0.00 32.58 29.69 2khd s HIS 77 CO 0.00 -0.47 0.31 0.00 -0.65 0.00 0.00 174.74 173.93 2khd s ALA 78 N 0.50 -0.70 0.07 1.58 0.00 -0.87 -2.57 121.76 119.77 2khd s ALA 78 Ca -0.15 0.00 0.03 0.00 0.00 0.00 0.00 51.96 51.84 2khd s ALA 78 Cb -0.17 0.34 -0.03 0.00 0.00 0.00 0.00 23.12 23.26 2khd s ALA 78 CO 0.05 -0.43 -0.08 -0.98 0.00 0.00 0.00 175.76 174.32 2khd s ARG 79 N -2.63 0.67 0.08 0.00 1.70 -0.96 -1.61 118.95 116.21 2khd s ARG 79 Ca -0.04 -0.97 0.04 0.00 -0.47 0.00 0.00 55.73 54.28 2khd s ARG 79 Cb -0.01 -0.36 -0.03 0.00 -0.57 0.00 0.00 34.95 33.99 2khd s ARG 79 CO -0.04 0.05 -0.10 -0.06 -1.08 0.00 0.00 175.30 174.07 2khd s PHE 80 N -2.06 1.02 -0.20 5.89 0.40 -1.07 -2.55 117.98 119.41 2khd s PHE 80 Ca -0.02 -0.59 -0.06 0.00 -0.60 0.00 0.00 56.93 55.66 2khd s PHE 80 Cb -0.05 -0.57 -0.03 0.00 0.51 0.00 0.00 43.02 42.88 2khd s PHE 80 CO -0.01 -0.01 0.02 0.21 0.70 0.00 0.00 175.22 176.13 2khd s LYS 81 N -2.38 3.69 0.07 0.44 2.20 -0.59 0.17 119.74 123.34 2khd s LYS 81 Ca 0.01 -0.48 0.08 0.00 -0.36 0.00 0.00 55.97 55.22 2khd s LYS 81 Cb -0.05 -3.11 -0.03 0.00 -1.51 0.00 0.00 37.83 33.12 2khd s LYS 81 CO 0.00 0.06 -0.23 -0.06 -0.36 0.00 0.00 175.35 174.77 2khd s PHE 82 N 0.89 1.97 0.19 4.03 0.08 -1.02 -4.39 117.98 119.73 2khd s PHE 82 Ca 0.02 -0.39 -0.06 0.00 0.12 0.00 0.00 56.93 56.62 2khd s PHE 82 Cb -0.14 -1.14 0.11 0.00 -0.57 0.00 0.00 43.02 41.28 2khd s PHE 82 CO 0.02 0.15 1.56 1.49 -0.10 0.00 0.00 175.22 178.35 2khd h GLU 83 N 4.56 0.77 -4.65 0.44 4.81 -1.99 -3.44 114.58 115.08 2khd h GLU 83 Ca -0.45 -0.37 -0.23 0.00 -0.13 0.00 0.00 59.36 58.18 2khd h GLU 83 Cb 1.16 -0.00 -0.15 0.00 0.63 0.00 0.00 28.75 30.38 2khd h GLU 83 CO 0.42 0.99 -0.70 0.14 -0.73 0.00 0.00 179.01 179.13 2khd s VAL 84 N -4.42 0.68 0.17 0.32 -7.23 -1.26 -5.05 120.40 103.61 2khd s VAL 84 Ca -0.09 -1.86 -0.12 0.00 -1.81 0.00 0.00 61.98 58.10 2khd s VAL 84 Cb 0.12 -1.59 0.07 0.00 0.56 0.00 0.00 36.38 35.54 2khd s VAL 84 CO 0.85 -0.83 1.71 -1.28 -0.31 0.00 0.00 175.10 175.24 2khd h SER 85 N 3.10 0.82 -0.99 4.85 0.87 -1.97 -2.91 113.55 117.31 2khd h SER 85 Ca -0.35 -0.19 0.38 0.00 -1.23 0.00 0.00 61.79 60.39 2khd h SER 85 Cb 1.17 -0.21 -0.17 0.00 -0.44 0.00 0.00 62.40 62.74 2khd h SER 85 CO 0.63 0.79 0.47 0.00 -0.53 0.00 0.00 176.83 178.19 2khd h ALA 86 N 1.06 1.97 -0.17 6.23 0.00 -2.00 1.85 119.26 128.20 2khd h ALA 86 Ca 0.19 0.26 -0.09 0.00 0.00 0.00 0.00 54.91 55.27 2khd h ALA 86 Cb 0.24 0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 2khd h ALA 86 CO -0.01 -0.81 -0.30 0.93 0.00 0.00 0.00 179.25 179.05 2khd h GLU 87 N 0.08 0.33 -0.38 0.00 5.08 -1.92 -2.70 114.58 115.07 2khd h GLU 87 Ca 0.79 -0.13 -0.01 0.00 -1.00 0.00 0.00 59.36 59.00 2khd h GLU 87 Cb 1.97 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 31.18 2khd h GLU 87 CO -0.75 0.60 0.18 -0.22 -1.00 0.00 0.00 179.01 177.83 2khd h LYS 88 N 0.29 0.54 -0.59 2.33 3.64 0.28 0.50 116.57 123.56 2khd h LYS 88 Ca 0.04 -0.08 -0.05 0.00 -1.27 0.00 0.00 60.65 59.29 2khd h LYS 88 Cb 0.68 -0.10 -0.02 0.00 -0.41 0.00 0.00 32.23 32.38 2khd h LYS 88 CO 0.05 0.48 0.16 -0.07 -2.27 0.00 0.00 179.45 177.81 2khd h LEU 89 N 0.47 0.87 -0.36 5.20 -0.00 -1.31 -1.60 115.31 118.58 2khd h LEU 89 Ca 0.13 -0.22 -0.05 0.00 -0.00 0.00 0.00 57.88 57.74 2khd h LEU 89 Cb 0.12 -0.23 -0.01 0.00 -0.00 0.00 0.00 40.66 40.54 2khd h LEU 89 CO -0.02 0.86 0.01 0.40 -0.00 0.00 0.00 178.44 179.70 2khd h ILE 90 N 0.84 1.25 -0.39 1.22 2.04 -1.23 -1.85 117.51 119.38 2khd h ILE 90 Ca 0.19 -0.95 -0.01 0.00 1.00 0.00 0.00 64.86 65.08 2khd h ILE 90 Cb 0.32 1.16 -0.02 0.00 -0.74 0.00 0.00 36.82 37.54 2khd h ILE 90 CO -0.00 0.32 0.20 0.15 0.00 0.00 0.00 178.15 178.82 2khd h PHE 91 N 0.45 0.55 -0.56 1.37 3.57 -0.75 -2.52 116.94 119.04 2khd h PHE 91 Ca 0.10 -0.02 -0.07 0.00 3.53 0.00 0.00 57.97 61.52 2khd h PHE 91 Cb 0.44 -0.17 -0.02 0.00 2.79 0.00 0.00 35.95 38.98 2khd h PHE 91 CO 0.03 0.44 0.07 0.93 -2.23 0.00 0.00 178.31 177.56 2khd h GLU 92 N 0.50 0.91 -0.42 1.11 3.07 -1.23 -2.01 114.58 116.51 2khd h GLU 92 Ca 0.14 -0.23 -0.01 0.00 -0.50 0.00 0.00 59.36 58.75 2khd h GLU 92 Cb 0.09 -0.11 -0.02 0.00 -0.84 0.00 0.00 28.75 27.86 2khd h GLU 92 CO -0.02 0.86 0.21 1.25 -1.40 0.00 0.00 179.01 179.91 2khd h LEU 93 N 0.86 0.54 -0.43 1.33 6.46 -1.07 0.16 115.31 123.17 2khd h LEU 93 Ca 0.17 -0.11 -0.07 0.00 -0.12 0.00 0.00 57.88 57.75 2khd h LEU 93 Cb 0.41 -0.14 -0.02 0.00 -0.73 0.00 0.00 40.66 40.18 2khd h LEU 93 CO 0.01 0.50 0.00 0.11 -0.62 0.00 0.00 178.44 178.45 2khd h LYS 94 N 0.55 0.75 -0.41 1.25 1.57 -1.28 -1.90 116.57 117.09 2khd h LYS 94 Ca 0.15 -0.24 -0.12 0.00 -1.87 0.00 0.00 60.65 58.57 2khd h LYS 94 Cb 0.10 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.32 2khd h LYS 94 CO -0.02 0.82 -0.23 1.79 -0.57 0.00 0.00 179.45 181.24 2khd h THR 95 N 0.59 1.27 -0.66 -0.16 1.35 -1.17 -2.25 112.91 111.87 2khd h THR 95 Ca 0.12 -1.36 -0.06 0.00 -0.55 0.00 0.00 66.41 64.56 2khd h THR 95 Cb 0.48 1.20 -0.03 0.00 -1.73 0.00 0.00 68.15 68.07 2khd h THR 95 CO 0.02 0.46 0.17 0.03 -0.25 0.00 0.00 175.52 175.95 2khd h ARG 96 N 0.72 1.06 -0.17 4.72 2.47 -0.55 0.34 114.38 122.97 2khd h ARG 96 Ca 0.10 -0.25 -0.01 0.00 -1.26 0.00 0.00 59.98 58.56 2khd h ARG 96 Cb 0.76 -0.14 -0.01 0.00 -1.65 0.00 0.00 29.97 28.93 2khd h ARG 96 CO 0.06 0.94 0.06 0.00 0.56 0.00 0.00 179.97 181.59 2khd h ALA 97 N 1.07 0.22 -0.54 0.04 0.00 -1.17 0.38 119.26 119.26 2khd h ALA 97 Ca 0.21 -0.11 -0.06 0.00 0.00 0.00 0.00 54.91 54.94 2khd h ALA 97 Cb 0.35 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.06 2khd h ALA 97 CO 0.00 -0.18 0.08 -0.07 0.00 0.00 0.00 179.25 179.08 2khd h LEU 98 N 0.11 0.86 -0.83 0.00 3.38 -1.21 0.64 115.31 118.26 2khd h LEU 98 Ca 0.06 -0.26 -0.07 0.00 0.09 0.00 0.00 57.88 57.69 2khd h LEU 98 Cb 0.19 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.69 2khd h LEU 98 CO -0.00 0.90 0.06 0.00 0.09 0.00 0.00 178.44 179.49 2khd h ALA 99 N 0.98 1.03 -0.00 1.53 0.00 -0.09 -1.98 119.26 120.74 2khd h ALA 99 Ca 0.16 -0.26 0.00 0.00 0.00 0.00 0.00 54.91 54.81 2khd h ALA 99 Cb 0.41 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.98 2khd h ALA 99 CO 0.01 0.61 -0.25 0.54 0.00 0.00 0.00 179.25 180.17 2khd n ARG 100 N -4.22 0.57 -1.98 0.00 5.12 0.13 -5.03 116.66 111.25 2khd n ARG 100 Ca 0.04 -0.29 0.00 0.00 -1.93 0.00 0.00 57.85 55.67 2khd n ARG 100 Cb 0.29 -1.49 0.00 0.00 -1.16 0.00 0.00 32.46 30.09 2khd n ARG 100 CO 0.00 0.00 0.00 1.28 -1.93 0.00 0.00 177.63 176.98 2khd n LEU 101 N -0.96 -5.99 -4.75 0.55 4.77 0.22 -4.82 117.00 106.02 2khd n LEU 101 Ca 0.11 3.23 -0.41 0.00 -0.03 0.00 0.00 56.01 58.91 2khd n LEU 101 Cb 0.32 -3.16 -0.02 0.00 -2.33 0.00 0.00 43.42 38.23 2khd n LEU 101 CO 0.27 -1.05 1.07 -0.70 -1.33 0.00 0.00 177.39 175.64 2khd s GLU 102 N -1.39 4.30 -0.08 3.23 2.56 -1.23 -4.95 118.70 121.13 2khd s GLU 102 Ca 0.00 2.25 -0.05 0.00 0.00 0.00 0.00 54.97 57.17 2khd s GLU 102 Cb 0.00 -3.12 0.04 0.00 2.00 0.00 0.00 34.13 33.05 2khd s GLU 102 CO 0.00 -0.36 0.20 -1.58 -0.56 0.00 0.00 175.26 172.97 2khd s HIS 103 N -0.15 -0.25 -0.37 5.30 5.65 -1.26 -5.09 115.29 119.12 2khd s HIS 103 Ca 0.57 0.62 -0.05 0.00 0.25 0.00 0.00 55.06 56.46 2khd s HIS 103 Cb -0.41 0.02 0.21 0.00 -1.18 0.00 0.00 32.58 31.22 2khd s HIS 103 CO 0.44 -0.17 1.03 -3.38 -0.65 0.00 0.00 174.74 172.00 2khd s HIS 104 N 0.85 -0.54 0.00 3.88 -3.43 -1.26 -5.06 115.29 109.73 2khd s HIS 104 Ca -0.06 -0.13 0.00 0.00 -0.80 0.00 0.00 55.06 54.06 2khd s HIS 104 Cb -0.08 0.11 0.00 0.00 -1.43 0.00 0.00 32.58 31.18 2khd s HIS 104 CO -0.05 -0.42 0.00 0.72 -2.00 0.00 0.00 174.74 172.99 2khd n HIS 105 N 2.87 0.00 -0.16 0.38 8.25 -1.26 -4.84 115.22 120.46 2khd n HIS 105 Ca 0.11 0.00 -0.09 0.00 -0.26 0.00 0.00 57.72 57.48 2khd n HIS 105 Cb 0.63 -0.89 0.00 0.00 1.12 0.00 0.00 29.99 30.85 2khd n HIS 105 CO 0.00 0.00 0.00 1.12 0.64 0.00 0.00 176.34 178.10 2khd h HIS 106 N 3.35 0.79 -3.40 4.41 2.07 -2.00 -3.41 115.15 116.95 2khd h HIS 106 Ca 0.00 -0.10 -0.54 0.00 -2.85 0.00 0.00 60.37 56.89 2khd h HIS 106 Cb 0.87 -0.22 -0.02 0.00 2.57 0.00 0.00 27.41 30.61 2khd h HIS 106 CO 0.00 0.72 0.39 -1.58 -3.07 0.00 0.00 177.93 174.40 2khd s HIS 107 N -5.28 3.65 0.00 6.12 5.65 -1.26 -5.29 115.29 118.88 2khd s HIS 107 Ca -0.13 1.66 0.00 0.00 0.25 0.00 0.00 55.06 56.84 2khd s HIS 107 Cb 0.11 -3.15 0.00 0.00 -1.18 0.00 0.00 32.58 28.36 2khd s HIS 107 CO 0.79 -0.15 0.00 1.58 -0.65 0.00 0.00 174.74 176.31