#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2khd s SER 2 N 0.00 6.04 0.22 6.12 0.15 -1.26 -4.93 113.70 120.04 2khd s SER 2 Ca 0.00 2.41 -0.07 0.00 0.70 0.00 0.00 55.95 58.99 2khd s SER 2 Cb 0.00 -2.61 0.17 0.00 -1.71 0.00 0.00 66.02 61.87 2khd s SER 2 CO 0.00 -1.01 1.76 0.78 1.20 0.00 0.00 173.24 175.97 2khd h ASN 3 N 2.02 1.06 -2.93 5.45 -0.26 -2.05 -3.41 115.58 115.45 2khd h ASN 3 Ca -0.50 -0.20 -0.62 0.00 -0.56 0.00 0.00 56.30 54.42 2khd h ASN 3 Cb 1.26 -0.28 -0.06 0.00 -1.06 0.00 0.00 38.32 38.18 2khd h ASN 3 CO 0.60 0.98 -0.28 0.00 -1.06 0.00 0.00 177.43 177.67 2khd s GLN 4 N -5.40 3.81 -0.25 0.81 1.03 -1.26 -4.99 119.66 113.41 2khd s GLN 4 Ca -0.12 0.25 -0.08 0.00 0.04 0.00 0.00 55.36 55.45 2khd s GLN 4 Cb 0.15 -3.23 -0.13 0.00 0.03 0.00 0.00 33.01 29.84 2khd s GLN 4 CO 0.84 0.68 -0.29 2.41 -2.54 0.00 0.00 175.29 176.39 2khd n THR 5 N 1.99 1.39 -3.91 3.63 -1.04 -1.26 -5.07 114.28 110.01 2khd n THR 5 Ca -0.15 -0.42 -0.09 0.00 -2.04 0.00 0.00 64.05 61.35 2khd n THR 5 Cb 0.53 -1.67 -0.05 0.00 -1.82 0.00 0.00 70.33 67.32 2khd n THR 5 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2khd s VAL 7 N -3.96 4.38 -0.90 0.00 1.01 -1.26 -4.90 120.40 114.77 2khd s VAL 7 Ca 0.17 1.73 0.00 0.00 0.00 0.00 0.00 61.98 63.88 2khd s VAL 7 Cb -0.01 -4.11 0.01 0.00 0.00 0.00 0.00 36.38 32.27 2khd s VAL 7 CO 0.05 0.15 0.56 -0.62 0.00 0.00 0.00 175.10 175.24 2khd n GLU 8 N 3.78 1.05 -3.08 2.72 4.71 -1.26 -4.79 120.64 123.77 2khd n GLU 8 Ca 0.07 -0.04 -0.22 0.00 -0.01 0.00 0.00 57.16 56.96 2khd n GLU 8 Cb 0.48 -1.46 0.02 0.00 -1.01 0.00 0.00 31.44 29.47 2khd n GLU 8 CO 0.00 0.00 0.00 0.09 0.09 0.00 0.00 177.13 177.31 2khd n ASN 9 N 0.05 -5.33 -0.63 1.62 5.03 -1.26 -4.68 115.26 110.06 2khd n ASN 9 Ca 0.00 -0.29 0.08 0.00 0.87 0.00 0.00 54.58 55.24 2khd n ASN 9 Cb 0.29 -4.34 -0.02 0.00 -1.02 0.00 0.00 39.78 34.69 2khd n ASN 9 CO 0.00 0.00 0.00 -0.62 -1.83 0.00 0.00 177.26 174.81 2khd n GLU 10 N -3.87 -1.16 -2.96 3.52 4.71 -1.26 -4.54 120.64 115.08 2khd n GLU 10 Ca -0.09 0.79 -0.40 0.00 -0.01 0.00 0.00 57.16 57.45 2khd n GLU 10 Cb 0.60 -1.48 -0.05 0.00 -1.01 0.00 0.00 31.44 29.50 2khd n GLU 10 CO 0.00 0.00 0.00 0.14 0.09 0.00 0.00 177.13 177.36 2khd s VAL 11 N -1.82 4.64 -0.09 2.62 -7.23 -1.26 -4.61 120.40 112.65 2khd s VAL 11 Ca 0.00 1.69 -0.06 0.00 -1.81 0.00 0.00 61.98 61.79 2khd s VAL 11 Cb 0.00 -4.14 0.02 0.00 0.56 0.00 0.00 36.38 32.82 2khd s VAL 11 CO 0.00 0.39 0.12 0.00 -0.31 0.00 0.00 175.10 175.30 2khd s GLU 13 N -0.35 4.29 0.03 0.00 8.01 -1.26 -4.61 118.70 124.82 2khd s GLU 13 Ca -0.14 2.02 0.00 0.00 0.01 0.00 0.00 54.97 56.86 2khd s GLU 13 Cb 0.01 -3.46 0.00 0.00 -4.31 0.00 0.00 34.13 26.37 2khd s GLU 13 CO 0.39 -0.53 0.00 0.00 0.01 0.00 0.00 175.26 175.13 2khd n ALA 14 N 4.87 0.00 -2.29 5.21 0.00 -1.26 -5.12 120.51 121.91 2khd n ALA 14 Ca 0.13 0.00 -0.40 0.00 0.00 0.00 0.00 53.44 53.16 2khd n ALA 14 Cb 0.43 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.83 2khd n ALA 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2khd s GLY 16 N -0.17 -0.71 -1.13 0.00 0.00 -1.26 -5.08 107.32 98.97 2khd s GLY 16 Ca 0.41 1.76 -0.18 0.00 0.00 0.00 0.00 44.72 46.72 2khd s GLY 16 CO 0.26 2.99 1.45 0.00 0.00 0.00 0.00 173.10 177.80 2khd s ALA 18 N 3.18 3.42 -0.09 0.00 0.00 -1.26 -4.94 121.76 122.06 2khd s ALA 18 Ca 0.44 1.15 -0.30 0.00 0.00 0.00 0.00 51.96 53.25 2khd s ALA 18 Cb -0.01 -3.44 -0.04 0.00 0.00 0.00 0.00 23.12 19.63 2khd s ALA 18 CO -0.02 -0.55 1.49 0.20 0.00 0.00 0.00 175.76 176.88 2khd s GLY 19 N -0.67 1.60 0.00 0.00 0.00 -1.26 -4.51 107.32 102.48 2khd s GLY 19 Ca 0.50 0.75 0.00 0.00 0.00 0.00 0.00 44.72 45.97 2khd s GLY 19 CO 0.48 2.80 0.00 -2.21 0.00 0.00 0.00 173.10 174.17 2khd n GLU 20 N 6.81 0.00 -2.83 2.90 2.13 -1.26 -5.13 120.64 123.25 2khd n GLU 20 Ca 0.16 0.00 -0.38 0.00 0.66 0.00 0.00 57.16 57.59 2khd n GLU 20 Cb 0.44 0.00 -0.06 0.00 0.27 0.00 0.00 31.44 32.08 2khd n GLU 20 CO 0.00 0.00 0.00 0.96 -0.41 0.00 0.00 177.13 177.68 2khd s ILE 21 N -0.15 4.22 -0.20 6.31 -4.36 -1.26 -5.03 121.20 120.74 2khd s ILE 21 Ca 0.00 1.85 -0.21 0.00 -0.26 0.00 0.00 60.65 62.03 2khd s ILE 21 Cb 0.00 -4.14 -0.02 0.00 1.25 0.00 0.00 42.46 39.55 2khd s ILE 21 CO 0.00 0.35 0.65 -0.83 0.24 0.00 0.00 174.94 175.36 2khd s GLY 22 N -1.37 2.03 -0.12 6.27 0.00 -1.26 -5.05 107.32 107.81 2khd s GLY 22 Ca 0.43 -0.25 -0.01 0.00 0.00 0.00 0.00 44.72 44.89 2khd s GLY 22 CO 0.27 1.37 -0.09 -0.11 0.00 0.00 0.00 173.10 174.54 2khd s PHE 23 N 2.00 2.89 0.00 1.90 -0.12 -1.26 -5.06 117.98 118.33 2khd s PHE 23 Ca 0.30 -0.40 0.00 0.00 -0.05 0.00 0.00 56.93 56.77 2khd s PHE 23 Cb -0.16 -1.85 0.00 0.00 -0.63 0.00 0.00 43.02 40.38 2khd s PHE 23 CO 0.10 -0.05 0.00 -0.89 -0.05 0.00 0.00 175.22 174.33 2khd n ILE 24 N 3.27 0.00 -0.41 -4.49 5.41 -1.26 -4.80 119.36 117.08 2khd n ILE 24 Ca -0.18 0.00 -0.00 0.00 1.00 0.00 0.00 62.75 63.57 2khd n ILE 24 Cb 0.53 -0.19 -0.00 0.00 -0.71 0.00 0.00 39.64 39.27 2khd n ILE 24 CO 0.00 0.00 0.00 -0.38 0.00 0.00 0.00 176.55 176.17 2khd n ILE 25 N -0.33 0.00 -4.12 1.39 5.41 -1.26 -4.85 119.36 115.60 2khd n ILE 25 Ca 0.00 0.00 -0.35 0.00 1.00 0.00 0.00 62.75 63.40 2khd n ILE 25 Cb 0.00 -0.38 -0.12 0.00 -0.71 0.00 0.00 39.64 38.43 2khd n ILE 25 CO 0.00 0.00 0.00 -0.60 0.00 0.00 0.00 176.55 175.95 2khd s ARG 26 N -0.82 3.74 -1.43 0.38 3.52 -1.26 -4.50 118.95 118.58 2khd s ARG 26 Ca 0.00 -0.47 -0.11 0.00 -0.13 0.00 0.00 55.73 55.03 2khd s ARG 26 Cb 0.00 -3.10 0.04 0.00 -1.56 0.00 0.00 34.95 30.34 2khd s ARG 26 CO 0.00 0.13 1.09 -1.91 -0.81 0.00 0.00 175.30 173.80 2khd n GLU 27 N 3.91 -6.89 -0.06 5.12 2.13 -1.26 -4.84 120.64 118.75 2khd n GLU 27 Ca -0.17 0.73 0.02 0.00 0.66 0.00 0.00 57.16 58.40 2khd n GLU 27 Cb 0.52 -5.71 0.06 0.00 0.27 0.00 0.00 31.44 26.58 2khd n GLU 27 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 2khd n GLY 28 N -1.86 -0.44 2.39 8.31 0.00 -1.26 -4.84 105.19 107.50 2khd n GLY 28 Ca 0.01 -0.13 -0.18 0.00 0.00 0.00 0.00 46.02 45.72 2khd n GLY 28 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2khd n ASP 29 N -0.15 -4.98 -0.75 1.61 8.00 -1.26 -4.65 116.55 114.37 2khd n ASP 29 Ca 0.04 0.25 -0.04 0.00 0.71 0.00 0.00 54.79 55.76 2khd n ASP 29 Cb 0.10 -4.31 -0.04 0.00 -0.02 0.00 0.00 41.12 36.85 2khd n ASP 29 CO 0.00 0.00 0.00 -0.90 -0.39 0.00 0.00 177.20 175.91 2khd n ASP 30 N -1.49 -0.54 -4.30 -2.24 5.68 -1.26 -5.11 116.55 107.29 2khd n ASP 30 Ca -0.20 -1.40 -0.32 0.00 -0.50 0.00 0.00 54.79 52.37 2khd n ASP 30 Cb 0.63 0.16 -0.16 0.00 -1.14 0.00 0.00 41.12 40.61 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 0.00 2.27 0.21 2.12 1.01 -1.26 -2.60 120.40 122.15 2khd s VAL 31 Ca 0.00 -0.98 0.03 0.00 0.00 0.00 0.00 61.98 61.03 2khd s VAL 31 Cb 0.00 -1.85 -0.03 0.00 0.00 0.00 0.00 36.38 34.49 2khd s VAL 31 CO 0.00 0.57 0.36 0.00 0.00 0.00 0.00 175.10 176.02 2khd s ALA 32 N -0.11 3.90 -0.19 5.51 0.00 0.16 -4.92 121.76 126.12 2khd s ALA 32 Ca -0.05 -1.06 -0.05 0.00 0.00 0.00 0.00 51.96 50.81 2khd s ALA 32 Cb -0.14 -1.83 -0.03 0.00 0.00 0.00 0.00 23.12 21.12 2khd s ALA 32 CO 0.04 0.36 0.00 -2.00 0.00 0.00 0.00 175.76 174.16 2khd s GLU 33 N -3.63 3.67 -0.06 0.00 2.56 -1.26 -2.56 118.70 117.42 2khd s GLU 33 Ca 0.36 -0.50 0.04 0.00 0.00 0.00 0.00 54.97 54.87 2khd s GLU 33 Cb -0.10 -3.07 -0.00 0.00 2.00 0.00 0.00 34.13 32.96 2khd s GLU 33 CO 0.29 0.07 -0.19 0.08 -0.56 0.00 0.00 175.26 174.96 2khd s VAL 34 N 0.84 1.61 -0.04 3.70 1.01 -0.40 -5.02 120.40 122.10 2khd s VAL 34 Ca 0.01 -0.80 -0.00 0.00 0.00 0.00 0.00 61.98 61.19 2khd s VAL 34 Cb -0.14 -1.39 0.03 0.00 0.00 0.00 0.00 36.38 34.87 2khd s VAL 34 CO 0.02 0.46 -0.00 -0.94 0.00 0.00 0.00 175.10 174.64 2khd s SER 35 N 0.14 0.80 -0.09 3.32 1.04 -1.26 -1.42 113.70 116.23 2khd s SER 35 Ca -0.08 -0.04 0.03 0.00 0.48 0.00 0.00 55.95 56.34 2khd s SER 35 Cb -0.14 -0.29 -0.01 0.00 0.10 0.00 0.00 66.02 65.68 2khd s SER 35 CO 0.04 -0.13 -0.20 -0.22 0.98 0.00 0.00 173.24 173.72 2khd s LEU 36 N 1.30 2.36 -0.15 2.42 2.96 -0.98 -4.98 118.68 121.62 2khd s LEU 36 Ca -0.06 -0.43 -0.03 0.00 -0.22 0.00 0.00 54.13 53.39 2khd s LEU 36 Cb -0.13 -1.48 -0.03 0.00 0.50 0.00 0.00 46.19 45.05 2khd s LEU 36 CO -0.02 0.20 -0.04 0.12 -1.32 0.00 0.00 176.35 175.29 2khd s PHE 37 N 0.10 3.03 0.00 5.38 5.36 -1.26 -1.51 117.98 129.07 2khd s PHE 37 Ca -0.09 -0.25 0.00 0.00 -0.96 0.00 0.00 56.93 55.63 2khd s PHE 37 Cb -0.15 -1.93 0.00 0.00 -0.34 0.00 0.00 43.02 40.59 2khd s PHE 37 CO 0.06 0.02 0.00 0.41 -1.46 0.00 0.00 175.22 174.24 2khd n GLY 38 N 3.37 1.26 0.00 13.12 0.00 -0.77 -5.01 105.19 117.16 2khd n GLY 38 Ca -0.17 -0.74 0.00 0.00 0.00 0.00 0.00 46.02 45.10 2khd n GLY 38 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2khd n SER 39 N -0.15 0.00 -3.87 1.61 2.88 -1.26 -4.41 113.62 108.43 2khd n SER 39 Ca 0.00 0.00 -0.28 0.00 -1.33 0.00 0.00 58.87 57.26 2khd n SER 39 Cb 0.00 0.00 0.23 0.00 -0.75 0.00 0.00 64.21 63.69 2khd n SER 39 CO 0.00 0.00 0.00 -0.90 -1.23 0.00 0.00 175.04 172.91 2khd n ASP 40 N 0.00 -2.94 -0.27 -3.46 5.75 -1.26 -4.17 116.55 110.19 2khd n ASP 40 Ca 0.00 -0.43 -0.06 0.00 -0.01 0.00 0.00 54.79 54.29 2khd n ASP 40 Cb 0.00 -1.00 0.06 0.00 -1.03 0.00 0.00 41.12 39.15 2khd n ASP 40 CO 0.00 0.00 0.00 0.50 -0.11 0.00 0.00 177.20 177.59 2khd h LYS 41 N -2.87 1.09 -0.54 0.11 3.64 -1.69 -2.81 116.57 113.51 2khd h LYS 41 Ca -0.46 -0.17 0.09 0.00 -1.27 0.00 0.00 60.65 58.84 2khd h LYS 41 Cb 1.22 -0.19 -0.07 0.00 -0.41 0.00 0.00 32.23 32.78 2khd h LYS 41 CO 0.32 0.86 0.15 0.00 -2.27 0.00 0.00 179.45 178.50 2khd h ALA 42 N 1.18 0.64 -0.76 5.00 0.00 -1.90 0.32 119.26 123.74 2khd h ALA 42 Ca 0.26 0.10 -0.04 0.00 0.00 0.00 0.00 54.91 55.22 2khd h ALA 42 Cb 0.14 0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.00 2khd h ALA 42 CO -0.03 -0.27 0.32 1.25 0.00 0.00 0.00 179.25 180.53 2khd h HIS 43 N 0.30 1.13 -0.80 0.00 -0.00 -1.83 -2.42 115.15 111.53 2khd h HIS 43 Ca 0.27 -0.08 -0.05 0.00 -0.00 0.00 0.00 60.37 60.52 2khd h HIS 43 Cb 0.35 -0.34 -0.04 0.00 -0.00 0.00 0.00 27.41 27.38 2khd h HIS 43 CO -0.20 0.85 0.31 -0.07 -0.00 0.00 0.00 177.93 178.82 2khd h LEU 44 N 1.08 1.11 -0.83 0.26 3.38 -0.97 -2.47 115.31 116.86 2khd h LEU 44 Ca 0.25 -0.18 -0.01 0.00 0.09 0.00 0.00 57.88 58.04 2khd h LEU 44 Cb 0.18 -0.29 -0.04 0.00 0.09 0.00 0.00 40.66 40.61 2khd h LEU 44 CO -0.02 0.99 0.48 -0.33 0.09 0.00 0.00 178.44 179.64 2khd h GLU 45 N 1.17 1.15 -0.70 1.13 5.08 -0.58 0.64 114.58 122.47 2khd h GLU 45 Ca 0.27 -0.12 -0.01 0.00 -1.00 0.00 0.00 59.36 58.50 2khd h GLU 45 Cb 0.23 -0.23 -0.03 0.00 0.50 0.00 0.00 28.75 29.21 2khd h GLU 45 CO -0.02 0.83 0.41 0.78 -1.00 0.00 0.00 179.01 180.01 2khd h GLY 46 N 1.15 1.03 1.85 -3.84 0.00 -1.01 -1.97 103.07 100.28 2khd h GLY 46 Ca 0.30 -0.44 -0.03 0.00 0.00 0.00 0.00 47.33 47.16 2khd h GLY 46 CO -0.05 0.43 -0.26 0.50 0.00 0.00 0.00 176.54 177.16 2khd h LYS 47 N 0.96 0.00 -0.78 4.80 1.79 -1.05 -3.27 116.57 119.02 2khd h LYS 47 Ca 0.25 0.00 -0.05 0.00 -2.18 0.00 0.00 60.65 58.67 2khd h LYS 47 Cb -0.00 0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 30.61 2khd h LYS 47 CO -0.04 0.11 0.30 1.25 -1.08 0.00 0.00 179.45 179.98 2khd h LEU 48 N 0.00 1.09 -1.19 2.94 5.85 0.10 -2.69 115.31 121.42 2khd h LEU 48 Ca -0.01 -0.18 0.23 0.00 0.84 0.00 0.00 57.88 58.76 2khd h LEU 48 Cb 1.09 -0.28 -0.10 0.00 0.37 0.00 0.00 40.66 41.74 2khd h LEU 48 CO 0.01 0.98 0.63 0.00 -0.34 0.00 0.00 178.44 179.72 2khd h ALA 49 N 1.16 1.96 -0.34 1.25 0.00 -1.52 0.11 119.26 121.87 2khd h ALA 49 Ca 0.26 0.08 -0.09 0.00 0.00 0.00 0.00 54.91 55.16 2khd h ALA 49 Cb 0.24 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 2khd h ALA 49 CO -0.02 -0.36 -0.13 0.93 0.00 0.00 0.00 179.25 179.67 2khd h GLU 50 N 0.55 0.70 -0.37 0.00 3.07 -1.68 -1.15 114.58 115.70 2khd h GLU 50 Ca 0.59 -0.29 -0.02 0.00 -0.50 0.00 0.00 59.36 59.14 2khd h GLU 50 Cb 1.22 -0.03 -0.02 0.00 -0.84 0.00 0.00 28.75 29.09 2khd h GLU 50 CO -0.35 0.89 0.15 1.88 -1.40 0.00 0.00 179.01 180.18 2khd h TYR 51 N 0.48 0.56 -0.50 4.33 -1.99 -0.85 -2.08 116.97 116.91 2khd h TYR 51 Ca 0.08 -0.04 -0.06 0.00 2.00 0.00 0.00 58.73 60.72 2khd h TYR 51 Cb 0.66 -0.17 -0.02 0.00 2.00 0.00 0.00 36.73 39.20 2khd h TYR 51 CO 0.06 0.50 0.10 0.82 -0.00 0.00 0.00 178.16 179.63 2khd h ILE 52 N 0.45 1.25 -0.89 -2.88 2.04 -1.07 -2.64 117.51 113.76 2khd h ILE 52 Ca 0.12 -0.90 0.06 0.00 1.00 0.00 0.00 64.86 65.14 2khd h ILE 52 Cb 0.17 0.86 -0.06 0.00 -0.74 0.00 0.00 36.82 37.06 2khd h ILE 52 CO -0.01 0.32 0.56 0.28 0.00 0.00 0.00 178.15 179.31 2khd h SER 53 N 0.70 0.90 -0.78 1.72 0.02 -0.98 -1.36 113.55 113.77 2khd h SER 53 Ca 0.15 0.01 -0.05 0.00 -0.84 0.00 0.00 61.79 61.07 2khd h SER 53 Cb 0.37 -0.18 -0.03 0.00 0.14 0.00 0.00 62.40 62.70 2khd h SER 53 CO 0.01 0.58 0.30 -0.07 -1.14 0.00 0.00 176.83 176.51 2khd h LEU 54 N 1.04 1.09 -0.74 5.07 3.38 -1.14 -1.87 115.31 122.13 2khd h LEU 54 Ca 0.38 -0.18 0.02 0.00 0.09 0.00 0.00 57.88 58.19 2khd h LEU 54 Cb 0.14 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 40.57 2khd h LEU 54 CO -0.16 0.97 0.48 0.00 0.09 0.00 0.00 178.44 179.82 2khd h ALA 55 N 1.16 0.96 -0.60 1.53 0.00 -0.91 -0.30 119.26 121.10 2khd h ALA 55 Ca 0.26 -0.04 -0.08 0.00 0.00 0.00 0.00 54.91 55.05 2khd h ALA 55 Cb 0.23 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.73 2khd h ALA 55 CO -0.02 0.30 0.07 -0.22 0.00 0.00 0.00 179.25 179.39 2khd h LYS 56 N 0.95 1.00 -0.47 0.00 3.64 -1.02 -1.18 116.57 119.50 2khd h LYS 56 Ca 0.29 -0.28 -0.04 0.00 -1.27 0.00 0.00 60.65 59.34 2khd h LYS 56 Cb -0.04 -0.11 -0.02 0.00 -0.41 0.00 0.00 32.23 31.65 2khd h LYS 56 CO -0.09 0.96 0.14 0.37 -2.27 0.00 0.00 179.45 178.57 2khd h GLN 57 N 0.90 0.73 -0.34 1.90 4.15 -0.70 -3.01 115.11 118.75 2khd h GLN 57 Ca 0.18 -0.16 -0.04 0.00 0.77 0.00 0.00 58.65 59.40 2khd h GLN 57 Cb 0.46 -0.10 -0.01 0.00 0.21 0.00 0.00 27.48 28.03 2khd h GLN 57 CO 0.02 0.70 0.05 0.28 -1.93 0.00 0.00 178.83 177.94 2khd h VAL 58 N 0.62 1.24 -3.61 2.39 2.07 -0.92 -3.43 116.25 114.62 2khd h VAL 58 Ca 0.15 -0.86 -0.54 0.00 0.82 0.00 0.00 66.70 66.27 2khd h VAL 58 Cb 0.27 1.14 -0.32 0.00 -1.52 0.00 0.00 31.29 30.86 2khd h VAL 58 CO -0.00 0.29 -0.83 -0.47 0.02 0.00 0.00 177.57 176.57 2khd s TYR 59 N -5.15 1.62 0.00 1.57 5.04 -0.46 -5.09 117.35 114.89 2khd s TYR 59 Ca -0.13 -0.55 0.00 0.00 -2.44 0.00 0.00 57.07 53.95 2khd s TYR 59 Cb 0.09 -1.14 0.00 0.00 0.35 0.00 0.00 41.96 41.26 2khd s TYR 59 CO 0.76 -0.24 0.00 0.00 -1.34 0.00 0.00 175.55 174.74 2khd n ALA 60 N 3.50 0.00 -2.75 3.97 0.00 -1.24 -3.86 120.51 120.13 2khd n ALA 60 Ca -0.20 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 52.81 2khd n ALA 60 Cb 0.52 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.95 2khd n ALA 60 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 2khd s ASN 61 N -2.88 6.46 -0.16 0.00 3.84 -1.26 -4.74 114.94 116.19 2khd s ASN 61 Ca 0.00 -1.51 -0.09 0.00 0.21 0.00 0.00 52.86 51.47 2khd s ASN 61 Cb 0.00 -2.48 -0.05 0.00 -0.55 0.00 0.00 41.25 38.18 2khd s ASN 61 CO 0.00 -1.36 0.16 0.54 -2.79 0.00 0.00 177.10 173.65 2khd s VAL 62 N 4.01 5.42 -0.03 -5.21 0.11 -1.25 -5.09 120.40 118.36 2khd s VAL 62 Ca 0.36 0.25 -0.01 0.00 -2.93 0.00 0.00 61.98 59.65 2khd s VAL 62 Cb -0.05 -3.47 -0.04 0.00 -1.53 0.00 0.00 36.38 31.29 2khd s VAL 62 CO -0.04 0.50 0.06 -0.70 -3.33 0.00 0.00 175.10 171.59 2khd s GLU 63 N -0.15 3.03 0.13 1.54 2.12 -1.26 -4.94 118.70 119.17 2khd s GLU 63 Ca 0.12 -0.46 -0.14 0.00 0.36 0.00 0.00 54.97 54.85 2khd s GLU 63 Cb -0.12 -2.84 0.02 0.00 0.26 0.00 0.00 34.13 31.45 2khd s GLU 63 CO 0.01 0.67 0.36 1.52 -0.54 0.00 0.00 175.26 177.28 2khd s TYR 64 N -1.10 -0.06 -0.03 5.30 1.13 -1.26 -1.84 117.35 119.48 2khd s TYR 64 Ca 0.20 -0.29 -0.10 0.00 -1.41 0.00 0.00 57.07 55.46 2khd s TYR 64 Cb -0.12 0.18 0.02 0.00 -1.10 0.00 0.00 41.96 40.94 2khd s TYR 64 CO 0.10 -0.70 0.24 -2.00 -2.51 0.00 0.00 175.55 170.68 2khd s GLU 65 N -3.84 0.49 -0.23 -3.49 2.56 -0.93 -4.97 118.70 108.29 2khd s GLU 65 Ca 0.06 -0.10 -0.09 0.00 0.00 0.00 0.00 54.97 54.84 2khd s GLU 65 Cb 0.02 0.22 -0.04 0.00 2.00 0.00 0.00 34.13 36.33 2khd s GLU 65 CO -0.09 -0.12 0.11 0.08 -0.56 0.00 0.00 175.26 174.68 2khd s VAL 66 N -0.91 4.94 0.89 3.70 1.01 -1.26 -1.24 120.40 127.53 2khd s VAL 66 Ca -0.10 0.03 -0.13 0.00 0.00 0.00 0.00 61.98 61.78 2khd s VAL 66 Cb -0.05 -3.28 0.13 0.00 0.00 0.00 0.00 36.38 33.18 2khd s VAL 66 CO 0.02 0.37 1.17 0.00 0.00 0.00 0.00 175.10 176.66 2khd s ALA 67 N 1.01 2.07 0.28 5.51 0.00 -0.67 -4.97 121.76 124.99 2khd s ALA 67 Ca 0.06 -0.65 -0.30 0.00 0.00 0.00 0.00 51.96 51.07 2khd s ALA 67 Cb -0.14 -2.98 -0.13 0.00 0.00 0.00 0.00 23.12 19.87 2khd s ALA 67 CO 0.04 -2.14 1.31 -2.30 0.00 0.00 0.00 175.76 172.67 2khd n PRO 68 N -3.65 1.98 -4.63 0.00 -0.02 -1.26 -4.67 135.00 122.74 2khd n PRO 68 Ca 0.08 0.70 -0.25 0.00 -2.02 0.00 0.00 63.50 62.02 2khd n PRO 68 Cb 0.60 -2.29 -0.16 0.00 -0.02 0.00 0.00 33.50 31.62 2khd n PRO 68 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 2khd s VAL 69 N -0.57 1.17 0.00 -1.45 1.01 -1.26 -4.78 120.40 114.52 2khd s VAL 69 Ca 0.62 -0.53 0.00 0.00 0.00 0.00 0.00 61.98 62.08 2khd s VAL 69 Cb -0.63 -1.05 0.00 0.00 0.00 0.00 0.00 36.38 34.70 2khd s VAL 69 CO 0.56 0.36 1.05 0.00 0.00 0.00 0.00 175.10 177.07 2khd n ALA 70 N 3.59 2.71 -0.19 5.51 0.00 -1.26 -4.84 120.51 126.04 2khd n ALA 70 Ca -0.21 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.23 2khd n ALA 70 Cb 0.52 -1.11 0.00 0.00 0.00 0.00 0.00 19.45 18.86 2khd n ALA 70 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 2khd n ASP 71 N 1.05 0.00 -0.45 0.00 -0.08 -1.26 -2.14 116.55 113.67 2khd n ASP 71 Ca 0.00 0.00 0.03 0.00 -1.51 0.00 0.00 54.79 53.31 2khd n ASP 71 Cb 0.37 0.00 0.08 0.00 2.34 0.00 0.00 41.12 43.91 2khd n ASP 71 CO 0.00 0.00 0.00 -3.20 0.12 0.00 0.00 177.20 174.12 2khd n ASN 72 N 0.19 1.24 0.00 1.67 5.15 -1.26 -1.68 115.26 120.56 2khd n ASN 72 Ca 0.00 -2.06 0.00 0.00 -0.60 0.00 0.00 54.58 51.92 2khd n ASN 72 Cb 0.00 -0.23 0.00 0.00 -0.53 0.00 0.00 39.78 39.02 2khd n ASN 72 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 2khd n ALA 73 N 0.05 0.71 -0.68 5.20 0.00 -0.91 -4.65 120.51 120.24 2khd n ALA 73 Ca 0.06 0.00 -0.02 0.00 0.00 0.00 0.00 53.44 53.48 2khd n ALA 73 Cb 0.23 -0.61 -0.01 0.00 0.00 0.00 0.00 19.45 19.06 2khd n ALA 73 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 2khd n THR 74 N -1.13 0.00 -3.76 0.00 -2.24 -1.26 -4.82 114.28 101.07 2khd n THR 74 Ca 0.00 0.00 -0.13 0.00 -2.27 0.00 0.00 64.05 61.65 2khd n THR 74 Cb 0.13 -0.64 -0.08 0.00 -2.10 0.00 0.00 70.33 67.64 2khd n THR 74 CO 0.00 0.00 0.00 -0.70 -0.57 0.00 0.00 175.07 173.80 2khd s GLU 75 N -1.40 0.72 -0.06 -0.78 2.12 -1.26 -1.84 118.70 116.20 2khd s GLU 75 Ca 0.00 -0.32 0.03 0.00 0.36 0.00 0.00 54.97 55.03 2khd s GLU 75 Cb 0.00 0.32 0.01 0.00 0.26 0.00 0.00 34.13 34.72 2khd s GLU 75 CO 0.00 -0.21 -0.13 -1.17 -0.54 0.00 0.00 175.26 173.21 2khd s LEU 76 N -1.63 1.71 -0.20 2.70 0.20 -0.57 -4.82 118.68 116.07 2khd s LEU 76 Ca -0.10 -0.31 -0.09 0.00 0.69 0.00 0.00 54.13 54.32 2khd s LEU 76 Cb -0.03 -0.85 -0.05 0.00 -0.43 0.00 0.00 46.19 44.83 2khd s LEU 76 CO 0.01 0.06 0.10 -1.00 -0.29 0.00 0.00 176.35 175.23 2khd s HIS 77 N 0.54 3.31 0.05 5.38 3.76 -1.26 -2.32 115.29 124.75 2khd s HIS 77 Ca -0.13 0.17 0.02 0.00 -0.15 0.00 0.00 55.06 54.98 2khd s HIS 77 Cb -0.15 -2.14 -0.03 0.00 1.11 0.00 0.00 32.58 31.37 2khd s HIS 77 CO 0.04 0.17 -0.07 0.00 -0.85 0.00 0.00 174.74 174.02 2khd s ALA 78 N 0.51 0.66 0.03 -1.40 0.00 -0.50 -1.68 121.76 119.38 2khd s ALA 78 Ca 0.06 -0.89 0.06 0.00 0.00 0.00 0.00 51.96 51.18 2khd s ALA 78 Cb -0.12 0.07 -0.02 0.00 0.00 0.00 0.00 23.12 23.05 2khd s ALA 78 CO 0.00 -0.07 -0.17 1.03 0.00 0.00 0.00 175.76 176.55 2khd s ARG 79 N -2.08 1.15 0.08 0.00 1.81 -0.37 -1.28 118.95 118.26 2khd s ARG 79 Ca -0.05 -0.80 0.05 0.00 -1.72 0.00 0.00 55.73 53.21 2khd s ARG 79 Cb -0.07 -1.20 -0.03 0.00 -0.45 0.00 0.00 34.95 33.21 2khd s ARG 79 CO -0.01 0.31 -0.14 -0.06 -0.68 0.00 0.00 175.30 174.72 2khd s PHE 80 N -0.76 1.23 -0.14 -0.53 0.40 -1.06 -2.19 117.98 114.93 2khd s PHE 80 Ca 0.04 -0.48 -0.00 0.00 -0.60 0.00 0.00 56.93 55.89 2khd s PHE 80 Cb -0.08 -0.69 -0.01 0.00 0.51 0.00 0.00 43.02 42.75 2khd s PHE 80 CO 0.01 0.07 -0.14 0.21 0.70 0.00 0.00 175.22 176.07 2khd s LYS 81 N -1.90 3.32 0.02 0.44 2.20 -0.77 0.38 119.74 123.44 2khd s LYS 81 Ca -0.00 -0.71 0.05 0.00 -0.36 0.00 0.00 55.97 54.94 2khd s LYS 81 Cb -0.09 -2.64 -0.02 0.00 -1.51 0.00 0.00 37.83 33.57 2khd s LYS 81 CO 0.02 0.12 -0.15 -0.06 -0.36 0.00 0.00 175.35 174.93 2khd s PHE 82 N 0.57 1.28 0.25 4.03 0.08 -1.07 -4.39 117.98 118.73 2khd s PHE 82 Ca -0.08 -0.32 0.02 0.00 0.12 0.00 0.00 56.93 56.67 2khd s PHE 82 Cb -0.16 -0.78 0.32 0.00 -0.57 0.00 0.00 43.02 41.83 2khd s PHE 82 CO 0.03 0.02 1.64 1.05 -0.10 0.00 0.00 175.22 177.86 2khd h GLU 83 N 5.19 0.41 -5.09 0.44 4.11 -1.99 -3.46 114.58 114.20 2khd h GLU 83 Ca -0.37 -0.21 -0.34 0.00 0.07 0.00 0.00 59.36 58.51 2khd h GLU 83 Cb 1.17 0.00 -0.15 0.00 0.50 0.00 0.00 28.75 30.28 2khd h GLU 83 CO 0.45 0.76 -0.70 0.14 0.07 0.00 0.00 179.01 179.73 2khd s VAL 84 N -4.18 1.16 -0.44 -1.06 -7.23 -1.26 -5.03 120.40 102.37 2khd s VAL 84 Ca -0.06 -2.06 0.26 0.00 -1.81 0.00 0.00 61.98 58.31 2khd s VAL 84 Cb 0.13 -1.95 0.32 0.00 0.56 0.00 0.00 36.38 35.44 2khd s VAL 84 CO 0.80 -0.66 1.75 0.28 -0.31 0.00 0.00 175.10 176.96 2khd h SER 85 N 2.72 0.00 -0.77 4.85 0.02 -2.00 -3.20 113.55 115.17 2khd h SER 85 Ca -0.37 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 60.55 2khd h SER 85 Cb 1.20 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.70 2khd h SER 85 CO 0.64 0.00 0.35 0.00 -1.14 0.00 0.00 176.83 176.67 2khd h ALA 86 N 2.21 0.99 -0.06 3.77 0.00 -1.99 -1.96 119.26 122.22 2khd h ALA 86 Ca 0.00 -0.17 -0.14 0.00 0.00 0.00 0.00 54.91 54.60 2khd h ALA 86 Cb 0.72 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 2khd h ALA 86 CO 0.00 0.58 -0.59 0.93 0.00 0.00 0.00 179.25 180.17 2khd h GLU 87 N 1.09 0.19 -0.20 0.00 5.08 -1.98 -2.78 114.58 115.98 2khd h GLU 87 Ca 0.26 -0.13 -0.01 0.00 -1.00 0.00 0.00 59.36 58.49 2khd h GLU 87 Cb 0.15 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.41 2khd h GLU 87 CO -0.03 0.72 0.09 -0.22 -1.00 0.00 0.00 179.01 178.57 2khd h LYS 88 N 0.14 0.29 -0.34 2.33 3.64 -1.46 0.47 116.57 121.64 2khd h LYS 88 Ca -0.00 -0.05 -0.02 0.00 -1.27 0.00 0.00 60.65 59.30 2khd h LYS 88 Cb 1.07 -0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 32.83 2khd h LYS 88 CO 0.09 0.34 0.12 -0.07 -2.27 0.00 0.00 179.45 177.66 2khd h LEU 89 N 0.18 0.49 -0.29 5.20 3.38 -1.34 0.12 115.31 123.04 2khd h LEU 89 Ca 0.07 -0.19 -0.08 0.00 0.09 0.00 0.00 57.88 57.76 2khd h LEU 89 Cb 0.15 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.76 2khd h LEU 89 CO -0.01 0.55 -0.14 0.40 0.09 0.00 0.00 178.44 179.34 2khd h ILE 90 N 0.40 1.29 -0.27 1.22 2.04 -1.38 0.72 117.51 121.53 2khd h ILE 90 Ca 0.11 -1.23 -0.01 0.00 1.00 0.00 0.00 64.86 64.73 2khd h ILE 90 Cb 0.23 1.48 -0.01 0.00 -0.74 0.00 0.00 36.82 37.77 2khd h ILE 90 CO -0.01 0.39 0.15 0.15 0.00 0.00 0.00 178.15 178.83 2khd h PHE 91 N 0.36 0.38 -0.20 1.37 3.57 0.07 -0.91 116.94 121.57 2khd h PHE 91 Ca 0.07 -0.01 -0.09 0.00 3.53 0.00 0.00 57.97 61.46 2khd h PHE 91 Cb 0.66 -0.12 -0.01 0.00 2.79 0.00 0.00 35.95 39.26 2khd h PHE 91 CO 0.06 0.33 -0.27 0.93 -2.23 0.00 0.00 178.31 177.12 2khd h GLU 92 N 0.32 0.39 -0.33 1.11 5.08 -0.73 -1.87 114.58 118.56 2khd h GLU 92 Ca 0.10 -0.15 -0.02 0.00 -1.00 0.00 0.00 59.36 58.28 2khd h GLU 92 Cb 0.08 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.29 2khd h GLU 92 CO -0.01 0.64 0.11 1.25 -1.00 0.00 0.00 179.01 180.00 2khd h LEU 93 N 0.35 0.48 -0.34 1.33 5.85 -0.30 0.18 115.31 122.86 2khd h LEU 93 Ca 0.05 -0.19 -0.07 0.00 0.84 0.00 0.00 57.88 58.51 2khd h LEU 93 Cb 0.67 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 41.56 2khd h LEU 93 CO 0.05 0.54 -0.05 0.11 -0.34 0.00 0.00 178.44 178.75 2khd h LYS 94 N 0.39 0.63 -0.20 1.25 1.57 -1.00 -2.75 116.57 116.46 2khd h LYS 94 Ca 0.11 -0.23 -0.10 0.00 -1.87 0.00 0.00 60.65 58.57 2khd h LYS 94 Cb 0.23 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.48 2khd h LYS 94 CO -0.01 0.79 -0.29 1.79 -0.57 0.00 0.00 179.45 181.16 2khd h THR 95 N 0.42 1.27 -0.55 -0.16 1.35 -1.22 -2.63 112.91 111.39 2khd h THR 95 Ca 0.09 -1.30 -0.02 0.00 -0.55 0.00 0.00 66.41 64.63 2khd h THR 95 Cb 0.53 1.43 -0.02 0.00 -1.73 0.00 0.00 68.15 68.36 2khd h THR 95 CO 0.03 0.40 0.25 -0.09 -0.25 0.00 0.00 175.52 175.86 2khd h ARG 96 N 0.35 0.80 -0.25 4.72 2.43 -0.48 -2.41 114.38 119.54 2khd h ARG 96 Ca 0.05 -0.13 -0.09 0.00 -0.81 0.00 0.00 59.98 59.00 2khd h ARG 96 Cb 0.69 -0.14 -0.01 0.00 -0.42 0.00 0.00 29.97 30.08 2khd h ARG 96 CO 0.05 0.67 -0.22 0.00 -1.51 0.00 0.00 179.97 178.96 2khd h ALA 97 N 1.09 1.16 -0.44 2.80 0.00 -1.32 -2.46 119.26 120.10 2khd h ALA 97 Ca 0.19 -0.32 -0.01 0.00 0.00 0.00 0.00 54.91 54.77 2khd h ALA 97 Cb 0.14 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 2khd h ALA 97 CO -0.02 0.53 0.23 1.25 0.00 0.00 0.00 179.25 181.24 2khd h LEU 98 N 0.41 0.56 -0.93 0.00 7.12 -1.08 -2.04 115.31 119.35 2khd h LEU 98 Ca 0.07 -0.10 -0.08 0.00 0.13 0.00 0.00 57.88 57.89 2khd h LEU 98 Cb 0.62 -0.14 -0.02 0.00 -0.53 0.00 0.00 40.66 40.59 2khd h LEU 98 CO 0.04 0.50 -0.09 0.00 -0.13 0.00 0.00 178.44 178.76 2khd h ALA 99 N 1.08 1.10 0.00 1.25 0.00 -1.28 -1.57 119.26 119.85 2khd h ALA 99 Ca 0.15 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 54.77 2khd h ALA 99 Cb 0.08 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.70 2khd h ALA 99 CO -0.02 0.56 0.00 -0.09 0.00 0.00 0.00 179.25 179.70 2khd h ARG 100 N 0.63 0.00 -5.86 0.00 2.43 -1.00 -3.47 114.38 107.11 2khd h ARG 100 Ca 0.11 0.00 -0.20 0.00 -0.81 0.00 0.00 59.98 59.08 2khd h ARG 100 Cb 0.53 0.00 0.02 0.00 -0.42 0.00 0.00 29.97 30.10 2khd h ARG 100 CO 0.03 0.00 -0.47 1.28 -1.51 0.00 0.00 179.97 179.30 2khd n LEU 101 N -2.53 -4.89 -4.77 3.80 4.77 -0.59 -4.91 117.00 107.89 2khd n LEU 101 Ca 0.01 -0.47 -0.37 0.00 -0.03 0.00 0.00 56.01 55.14 2khd n LEU 101 Cb 0.22 -2.73 -0.00 0.00 -2.33 0.00 0.00 43.42 38.58 2khd n LEU 101 CO 0.21 -0.44 0.85 -1.61 -1.33 0.00 0.00 177.39 175.07 2khd s GLU 102 N -3.99 3.72 0.33 3.23 2.02 -1.24 -4.98 118.70 117.78 2khd s GLU 102 Ca 0.09 1.84 -0.27 0.00 0.02 0.00 0.00 54.97 56.64 2khd s GLU 102 Cb -0.02 -2.42 -0.09 0.00 0.10 0.00 0.00 34.13 31.69 2khd s GLU 102 CO 0.80 -0.61 1.09 -1.01 0.02 0.00 0.00 175.26 175.56 2khd s HIS 103 N -1.50 3.44 0.19 1.61 3.76 -1.26 -5.05 115.29 116.48 2khd s HIS 103 Ca 0.64 1.67 0.11 0.00 -0.15 0.00 0.00 55.06 57.33 2khd s HIS 103 Cb -0.30 -3.24 -0.04 0.00 1.11 0.00 0.00 32.58 30.10 2khd s HIS 103 CO 0.37 -0.63 -0.19 -1.01 -0.85 0.00 0.00 174.74 172.42 2khd s HIS 104 N -1.34 2.41 0.31 1.40 3.76 -1.26 -5.11 115.29 115.46 2khd s HIS 104 Ca 0.50 -0.31 -0.29 0.00 -0.15 0.00 0.00 55.06 54.81 2khd s HIS 104 Cb -0.29 -1.18 -0.10 0.00 1.11 0.00 0.00 32.58 32.12 2khd s HIS 104 CO 0.36 0.51 1.23 -1.01 -0.85 0.00 0.00 174.74 174.98 2khd s HIS 105 N -1.72 3.26 0.20 1.40 3.76 -1.26 -4.93 115.29 116.00 2khd s HIS 105 Ca 0.23 1.53 -0.10 0.00 -0.15 0.00 0.00 55.06 56.56 2khd s HIS 105 Cb -0.08 -3.53 0.14 0.00 1.11 0.00 0.00 32.58 30.23 2khd s HIS 105 CO 0.12 -1.35 1.82 0.45 -0.85 0.00 0.00 174.74 174.93 2khd h HIS 106 N 3.55 1.03 -3.68 1.40 3.86 -2.06 -3.41 115.15 115.85 2khd h HIS 106 Ca -0.48 -0.03 -0.50 0.00 -1.16 0.00 0.00 60.37 58.20 2khd h HIS 106 Cb 1.22 -0.33 -0.01 0.00 1.06 0.00 0.00 27.41 29.35 2khd h HIS 106 CO 0.57 0.73 0.41 -1.01 0.86 0.00 0.00 177.93 179.49 2khd s HIS 107 N -5.82 3.78 0.00 2.45 3.76 -1.26 -5.36 115.29 112.84 2khd s HIS 107 Ca -0.13 1.78 0.00 0.00 -0.15 0.00 0.00 55.06 56.56 2khd s HIS 107 Cb 0.15 -3.12 0.00 0.00 1.11 0.00 0.00 32.58 30.71 2khd s HIS 107 CO 0.80 -0.04 0.00 1.58 -0.85 0.00 0.00 174.74 176.23