#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 -0.29 -0.04 7.83 1.04 -1.26 -5.04 113.70 115.95 2khd s SER 2 Ca 0.00 -0.35 0.15 0.00 0.48 0.00 0.00 55.95 56.24 2khd s SER 2 Cb 0.00 0.53 0.49 0.00 0.10 0.00 0.00 66.02 67.14 2khd s SER 2 CO 0.00 -0.95 1.41 -0.46 0.98 0.00 0.00 173.24 174.22 2khd n ASN 3 N -0.29 3.61 -4.69 7.02 0.23 -1.26 -4.97 115.26 114.92 2khd n ASN 3 Ca -0.14 -2.20 -0.42 0.00 -0.53 0.00 0.00 54.58 51.29 2khd n ASN 3 Cb 0.63 -0.39 -0.03 0.00 -2.08 0.00 0.00 39.78 37.92 2khd n ASN 3 CO 0.00 0.00 0.00 -1.10 -0.93 0.00 0.00 177.26 175.23 2khd s GLN 4 N -1.37 4.31 -0.04 -3.83 -0.21 -1.26 -5.00 119.66 112.26 2khd s GLN 4 Ca 0.36 1.81 -0.19 0.00 0.02 0.00 0.00 55.36 57.37 2khd s GLN 4 Cb 0.22 -3.58 -0.05 0.00 1.00 0.00 0.00 33.01 30.59 2khd s GLN 4 CO 0.21 -0.53 0.52 0.95 -2.12 0.00 0.00 175.29 174.32 2khd s THR 5 N 2.41 5.03 0.19 -0.19 -4.23 -1.26 -4.97 115.64 112.62 2khd s THR 5 Ca 0.60 1.07 -0.09 0.00 -1.18 0.00 0.00 61.69 62.09 2khd s THR 5 Cb -0.28 -3.85 0.10 0.00 1.34 0.00 0.00 72.50 69.81 2khd s THR 5 CO 0.24 0.41 1.69 0.00 -0.54 0.00 0.00 174.62 176.42 2khd s VAL 7 N -5.25 4.96 0.00 0.00 -7.23 -1.26 -4.83 120.40 106.79 2khd s VAL 7 Ca -0.12 1.44 0.00 0.00 -1.81 0.00 0.00 61.98 61.49 2khd s VAL 7 Cb 0.14 -4.03 0.00 0.00 0.56 0.00 0.00 36.38 33.05 2khd s VAL 7 CO 0.84 0.30 0.00 1.21 -0.31 0.00 0.00 175.10 177.15 2khd n GLU 8 N 3.41 0.00 -3.33 4.82 2.13 -1.26 -5.03 120.64 121.37 2khd n GLU 8 Ca -0.02 0.00 -0.24 0.00 0.66 0.00 0.00 57.16 57.56 2khd n GLU 8 Cb 0.51 0.00 0.05 0.00 0.27 0.00 0.00 31.44 32.27 2khd n GLU 8 CO 0.00 0.00 0.00 -1.71 -0.41 0.00 0.00 177.13 175.01 2khd n ASN 9 N -1.58 -5.93 -0.03 4.31 2.85 -1.26 -4.86 115.26 108.76 2khd n ASN 9 Ca 0.00 -0.43 0.06 0.00 -0.11 0.00 0.00 54.58 54.10 2khd n ASN 9 Cb 0.00 -4.74 -0.15 0.00 1.24 0.00 0.00 39.78 36.13 2khd n ASN 9 CO 0.00 0.00 0.00 1.21 -2.11 0.00 0.00 177.26 176.36 2khd n GLU 10 N -4.42 0.69 0.00 1.20 2.13 -1.26 -4.20 120.64 114.78 2khd n GLU 10 Ca -0.05 -0.14 0.13 0.00 0.66 0.00 0.00 57.16 57.76 2khd n GLU 10 Cb 0.58 -1.46 0.37 0.00 0.27 0.00 0.00 31.44 31.20 2khd n GLU 10 CO 0.00 0.00 0.00 1.33 -0.41 0.00 0.00 177.13 178.05 2khd n VAL 11 N -2.29 0.00 -2.94 6.31 0.24 -1.26 -4.85 118.33 113.54 2khd n VAL 11 Ca -0.09 -0.10 -0.40 0.00 -2.04 0.00 0.00 64.34 61.71 2khd n VAL 11 Cb 0.64 0.33 -0.05 0.00 -1.47 0.00 0.00 33.84 33.29 2khd n VAL 11 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2khd n GLU 13 N 2.87 0.14 0.00 0.00 0.28 -1.26 -4.87 120.64 117.79 2khd n GLU 13 Ca -0.01 0.00 0.14 0.00 -0.16 0.00 0.00 57.16 57.12 2khd n GLU 13 Cb 0.50 -0.02 0.54 0.00 1.43 0.00 0.00 31.44 33.89 2khd n GLU 13 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 2khd n ALA 14 N -0.24 2.79 -3.92 -1.84 0.00 -1.26 -4.61 120.51 111.43 2khd n ALA 14 Ca 0.00 -0.23 -0.30 0.00 0.00 0.00 0.00 53.44 52.91 2khd n ALA 14 Cb 0.00 -1.33 -0.15 0.00 0.00 0.00 0.00 19.45 17.96 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 4.65 0.82 0.30 0.00 0.00 -1.26 -4.66 105.19 105.03 2khd n GLY 16 Ca -0.09 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.86 2khd n GLY 16 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2khd n ALA 18 N -2.48 -1.01 1.47 0.00 0.00 -1.26 -4.81 120.51 112.42 2khd n ALA 18 Ca 0.02 0.16 0.15 0.00 0.00 0.00 0.00 53.44 53.78 2khd n ALA 18 Cb 0.35 -3.11 0.74 0.00 0.00 0.00 0.00 19.45 17.43 2khd n ALA 18 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2khd n GLY 19 N -1.28 -1.18 3.69 0.00 0.00 -1.26 -4.80 105.19 100.36 2khd n GLY 19 Ca -0.06 -0.18 -0.42 0.00 0.00 0.00 0.00 46.02 45.35 2khd n GLY 19 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2khd s GLU 20 N -2.50 4.32 0.00 1.61 2.12 -1.26 -4.97 118.70 118.02 2khd s GLU 20 Ca 0.30 1.80 0.00 0.00 0.36 0.00 0.00 54.97 57.43 2khd s GLU 20 Cb 0.20 -3.56 0.00 0.00 0.26 0.00 0.00 34.13 31.04 2khd s GLU 20 CO 0.46 -0.50 0.45 -0.89 -0.54 0.00 0.00 175.26 174.24 2khd n ILE 21 N 4.61 0.00 -3.26 -3.70 2.08 -1.26 -4.92 119.36 112.91 2khd n ILE 21 Ca 0.12 0.95 -0.13 0.00 0.56 0.00 0.00 62.75 64.24 2khd n ILE 21 Cb 0.45 -1.89 0.01 0.00 -0.75 0.00 0.00 39.64 37.47 2khd n ILE 21 CO 0.00 0.00 0.00 0.61 0.56 0.00 0.00 176.55 177.72 2khd n GLY 22 N -0.50 -0.20 0.12 7.39 0.00 -1.26 -4.85 105.19 105.89 2khd n GLY 22 Ca 0.00 0.45 -0.10 0.00 0.00 0.00 0.00 46.02 46.37 2khd n GLY 22 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 2khd h PHE 23 N 3.02 0.31 -1.42 1.61 3.57 -2.04 -3.46 116.94 118.53 2khd h PHE 23 Ca -0.19 -0.01 0.13 0.00 3.53 0.00 0.00 57.97 61.43 2khd h PHE 23 Cb 1.09 -0.10 -0.28 0.00 2.79 0.00 0.00 35.95 39.45 2khd h PHE 23 CO 0.00 0.31 0.47 -1.50 -2.23 0.00 0.00 178.31 175.37 2khd s ILE 24 N -5.72 0.00 -0.02 1.41 1.10 -1.26 -5.07 121.20 111.64 2khd s ILE 24 Ca -0.13 0.00 -0.01 0.00 -0.51 0.00 0.00 60.65 60.00 2khd s ILE 24 Cb 0.08 -1.00 0.00 0.00 0.15 0.00 0.00 42.46 41.69 2khd s ILE 24 CO 0.71 0.00 0.01 -0.38 -2.11 0.00 0.00 174.94 173.17 2khd n ILE 25 N 3.50 -2.39 -2.06 2.00 5.41 -1.26 -4.90 119.36 119.66 2khd n ILE 25 Ca -0.18 0.42 -0.32 0.00 1.00 0.00 0.00 62.75 63.67 2khd n ILE 25 Cb 0.57 -3.07 0.00 0.00 -0.71 0.00 0.00 39.64 36.43 2khd n ILE 25 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 2khd s ARG 26 N -0.55 3.48 0.48 0.38 1.70 -1.26 -4.97 118.95 118.21 2khd s ARG 26 Ca -0.01 1.04 -0.21 0.00 -0.47 0.00 0.00 55.73 56.08 2khd s ARG 26 Cb 0.00 -2.06 -0.11 0.00 -0.57 0.00 0.00 34.95 32.21 2khd s ARG 26 CO 0.06 -0.66 0.63 -1.91 -1.08 0.00 0.00 175.30 172.34 2khd n GLU 27 N -2.14 0.69 0.00 3.89 0.00 -1.26 -4.61 120.64 117.20 2khd n GLU 27 Ca 0.08 0.26 0.00 0.00 0.00 0.00 0.00 57.16 57.49 2khd n GLU 27 Cb 0.53 -1.68 0.00 0.00 0.00 0.00 0.00 31.44 30.29 2khd n GLU 27 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 2khd n GLY 28 N 1.67 -0.72 2.95 8.31 0.00 -1.26 -4.97 105.19 111.17 2khd n GLY 28 Ca 0.11 -1.49 -0.22 0.00 0.00 0.00 0.00 46.02 44.43 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 0.38 -5.71 -3.00 1.61 8.00 -1.26 -2.62 116.55 113.95 2khd n ASP 29 Ca 0.00 -0.24 -0.13 0.00 0.71 0.00 0.00 54.79 55.13 2khd n ASP 29 Cb 0.00 -4.65 0.06 0.00 -0.02 0.00 0.00 41.12 36.51 2khd n ASP 29 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 2khd n ASP 30 N -2.40 -5.73 -4.31 -2.24 -0.08 -1.26 -4.88 116.55 95.65 2khd n ASP 30 Ca -0.12 -0.60 -0.32 0.00 -1.51 0.00 0.00 54.79 52.24 2khd n ASP 30 Cb 0.62 -4.53 -0.16 0.00 2.34 0.00 0.00 41.12 39.39 2khd n ASP 30 CO 0.00 0.00 0.00 -0.69 0.12 0.00 0.00 177.20 176.63 2khd s VAL 31 N -3.33 2.43 0.10 5.18 1.01 -1.08 -2.56 120.40 122.16 2khd s VAL 31 Ca 0.37 -0.92 0.00 0.00 0.00 0.00 0.00 61.98 61.43 2khd s VAL 31 Cb -0.05 -1.94 -0.04 0.00 0.00 0.00 0.00 36.38 34.36 2khd s VAL 31 CO 0.63 0.56 0.26 0.00 0.00 0.00 0.00 175.10 176.56 2khd s ALA 32 N -0.05 3.96 -0.23 5.51 0.00 0.21 -4.80 121.76 126.36 2khd s ALA 32 Ca -0.06 -0.86 -0.05 0.00 0.00 0.00 0.00 51.96 51.00 2khd s ALA 32 Cb -0.14 -1.86 -0.01 0.00 0.00 0.00 0.00 23.12 21.10 2khd s ALA 32 CO 0.05 0.70 -0.01 -1.21 0.00 0.00 0.00 175.76 175.29 2khd s GLU 33 N -2.78 3.46 -0.05 0.00 8.01 -1.26 -1.12 118.70 124.95 2khd s GLU 33 Ca 0.36 -0.58 0.04 0.00 0.01 0.00 0.00 54.97 54.80 2khd s GLU 33 Cb -0.12 -3.10 -0.00 0.00 -4.31 0.00 0.00 34.13 26.59 2khd s GLU 33 CO 0.28 -0.19 -0.18 0.08 0.01 0.00 0.00 175.26 175.26 2khd s VAL 34 N 1.52 1.49 -0.19 2.63 1.01 -0.87 -4.97 120.40 121.02 2khd s VAL 34 Ca 0.06 -0.73 -0.17 0.00 0.00 0.00 0.00 61.98 61.14 2khd s VAL 34 Cb -0.14 -1.29 0.05 0.00 0.00 0.00 0.00 36.38 35.00 2khd s VAL 34 CO -0.01 0.43 0.50 -0.44 0.00 0.00 0.00 175.10 175.58 2khd s SER 35 N 0.17 -0.53 0.14 3.32 0.01 -1.26 -1.94 113.70 113.60 2khd s SER 35 Ca -0.07 1.01 0.05 0.00 1.31 0.00 0.00 55.95 58.25 2khd s SER 35 Cb -0.13 1.01 -0.04 0.00 0.21 0.00 0.00 66.02 67.07 2khd s SER 35 CO 0.03 -0.18 0.06 -0.76 0.41 0.00 0.00 173.24 172.81 2khd s LEU 36 N 0.39 3.60 0.08 2.44 1.02 -0.86 -4.93 118.68 120.41 2khd s LEU 36 Ca -0.01 -0.19 0.07 0.00 0.02 0.00 0.00 54.13 54.01 2khd s LEU 36 Cb -0.04 -2.26 -0.03 0.00 0.02 0.00 0.00 46.19 43.88 2khd s LEU 36 CO -0.01 0.11 -0.18 -0.36 0.02 0.00 0.00 176.35 175.94 2khd s PHE 37 N -1.59 1.52 0.00 0.29 0.08 -1.26 -1.23 117.98 115.79 2khd s PHE 37 Ca 0.29 -0.42 0.00 0.00 0.12 0.00 0.00 56.93 56.91 2khd s PHE 37 Cb -0.11 -0.85 0.00 0.00 -0.57 0.00 0.00 43.02 41.49 2khd s PHE 37 CO 0.21 0.12 0.00 0.41 -0.10 0.00 0.00 175.22 175.86 2khd n GLY 38 N 1.31 -0.93 1.28 4.36 0.00 0.90 -4.95 105.19 107.16 2khd n GLY 38 Ca -0.20 -1.66 0.14 0.00 0.00 0.00 0.00 46.02 44.30 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 -0.98 -6.34 -4.49 1.61 2.88 -1.26 -4.32 113.62 100.73 2khd n SER 39 Ca 0.00 1.20 -0.29 0.00 -1.33 0.00 0.00 58.87 58.44 2khd n SER 39 Cb 0.00 -4.35 0.14 0.00 -0.75 0.00 0.00 64.21 59.25 2khd n SER 39 CO 0.00 0.00 0.00 1.51 -1.23 0.00 0.00 175.04 175.32 2khd s ASP 40 N -6.82 3.75 0.17 -3.46 -4.77 -1.26 -4.22 116.67 100.06 2khd s ASP 40 Ca 0.00 0.51 -0.15 0.00 -3.30 0.00 0.00 52.55 49.61 2khd s ASP 40 Cb 0.00 -0.76 0.05 0.00 -1.09 0.00 0.00 42.92 41.12 2khd s ASP 40 CO 0.00 -2.36 1.82 0.50 0.70 0.00 0.00 175.17 175.83 2khd h LYS 41 N -1.38 0.58 -0.36 2.11 1.63 -1.80 0.40 116.57 117.75 2khd h LYS 41 Ca -0.45 -0.03 0.03 0.00 -0.85 0.00 0.00 60.65 59.35 2khd h LYS 41 Cb 1.28 -0.13 -0.03 0.00 -0.60 0.00 0.00 32.23 32.74 2khd h LYS 41 CO 0.51 0.38 0.15 0.00 -3.45 0.00 0.00 179.45 177.05 2khd h ALA 42 N 1.19 0.43 -0.28 5.00 0.00 -1.93 -1.30 119.26 122.36 2khd h ALA 42 Ca 0.18 0.03 -0.12 0.00 0.00 0.00 0.00 54.91 55.00 2khd h ALA 42 Cb -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.72 2khd h ALA 42 CO -0.06 -0.23 -0.31 1.25 0.00 0.00 0.00 179.25 179.91 2khd h HIS 43 N 0.32 0.67 -0.66 0.00 -0.00 -1.86 -2.82 115.15 110.81 2khd h HIS 43 Ca 0.16 -0.17 -0.02 0.00 -0.00 0.00 0.00 60.37 60.34 2khd h HIS 43 Cb 0.10 -0.15 -0.03 0.00 -0.00 0.00 0.00 27.41 27.32 2khd h HIS 43 CO -0.12 0.82 0.34 -0.07 -0.00 0.00 0.00 177.93 178.91 2khd h LEU 44 N 0.50 0.84 -0.27 0.26 3.38 -0.25 0.22 115.31 119.98 2khd h LEU 44 Ca 0.06 -0.11 -0.02 0.00 0.09 0.00 0.00 57.88 57.90 2khd h LEU 44 Cb 0.78 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.30 2khd h LEU 44 CO 0.06 0.72 0.11 -0.33 0.09 0.00 0.00 178.44 179.09 2khd h GLU 45 N 0.91 0.41 -0.52 1.13 3.07 -1.13 0.36 114.58 118.81 2khd h GLU 45 Ca 0.23 -0.08 -0.01 0.00 -0.50 0.00 0.00 59.36 59.00 2khd h GLU 45 Cb 0.07 -0.07 -0.02 0.00 -0.84 0.00 0.00 28.75 27.89 2khd h GLU 45 CO -0.03 0.44 0.27 0.78 -1.40 0.00 0.00 179.01 179.07 2khd h GLY 46 N 0.29 0.78 1.51 -3.84 0.00 -1.24 -2.15 103.07 98.43 2khd h GLY 46 Ca 0.09 -0.36 -0.10 0.00 0.00 0.00 0.00 47.33 46.96 2khd h GLY 46 CO -0.01 0.35 -0.22 1.70 0.00 0.00 0.00 176.54 178.36 2khd h LYS 47 N 0.69 0.57 -0.18 4.80 1.63 -0.73 -2.39 116.57 120.95 2khd h LYS 47 Ca 0.18 -0.21 0.05 0.00 -0.85 0.00 0.00 60.65 59.82 2khd h LYS 47 Cb 0.07 -0.04 -0.01 0.00 -0.60 0.00 0.00 32.23 31.66 2khd h LYS 47 CO -0.03 0.75 0.13 1.25 -3.45 0.00 0.00 179.45 178.11 2khd h LEU 48 N 0.50 0.00 -1.88 5.20 5.85 0.37 -1.38 115.31 123.97 2khd h LEU 48 Ca 0.08 0.00 0.24 0.00 0.84 0.00 0.00 57.88 59.03 2khd h LEU 48 Cb 0.66 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.66 2khd h LEU 48 CO 0.05 0.00 0.70 0.00 -0.34 0.00 0.00 178.44 178.85 2khd h ALA 49 N 1.91 2.68 -0.31 1.25 0.00 -1.06 0.32 119.26 124.05 2khd h ALA 49 Ca 0.09 -0.03 -0.12 0.00 0.00 0.00 0.00 54.91 54.85 2khd h ALA 49 Cb 0.35 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 2khd h ALA 49 CO -0.00 -1.12 -0.26 1.05 0.00 0.00 0.00 179.25 178.91 2khd h GLU 50 N 0.00 0.74 -0.11 0.00 4.11 -1.43 -1.17 114.58 116.72 2khd h GLU 50 Ca 0.39 -0.37 -0.00 0.00 0.07 0.00 0.00 59.36 59.45 2khd h GLU 50 Cb 1.79 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 31.04 2khd h GLU 50 CO -0.00 0.99 0.06 1.88 0.07 0.00 0.00 179.01 182.01 2khd h TYR 51 N 0.50 0.14 -0.39 2.06 0.05 -0.53 -0.65 116.97 118.15 2khd h TYR 51 Ca 0.06 -0.00 -0.07 0.00 0.05 0.00 0.00 58.73 58.77 2khd h TYR 51 Cb 0.83 -0.05 -0.01 0.00 1.01 0.00 0.00 36.73 38.51 2khd h TYR 51 CO 0.07 0.13 -0.02 0.82 -1.05 0.00 0.00 178.16 178.11 2khd h ILE 52 N 0.11 1.26 0.81 -2.88 2.04 -1.51 0.11 117.51 117.45 2khd h ILE 52 Ca 0.04 -1.05 -0.04 0.00 1.00 0.00 0.00 64.86 64.81 2khd h ILE 52 Cb 0.03 1.16 0.01 0.00 -0.74 0.00 0.00 36.82 37.28 2khd h ILE 52 CO -0.01 0.35 -0.40 0.28 0.00 0.00 0.00 178.15 178.37 2khd h SER 53 N 0.53 -0.96 -0.69 1.72 0.02 -1.03 0.12 113.55 113.26 2khd h SER 53 Ca 0.11 0.04 -0.06 0.00 -0.84 0.00 0.00 61.79 61.04 2khd h SER 53 Cb 0.51 0.25 -0.03 0.00 0.14 0.00 0.00 62.40 63.27 2khd h SER 53 CO 0.02 -0.67 0.21 -0.07 -1.14 0.00 0.00 176.83 175.18 2khd h LEU 54 N -1.11 1.01 -0.70 5.07 -0.00 -1.17 -1.89 115.31 116.52 2khd h LEU 54 Ca -0.11 -0.21 0.01 0.00 -0.00 0.00 0.00 57.88 57.57 2khd h LEU 54 Cb 0.86 -0.26 -0.03 0.00 -0.00 0.00 0.00 40.66 41.22 2khd h LEU 54 CO 0.18 0.95 0.46 0.00 -0.00 0.00 0.00 178.44 180.03 2khd h ALA 55 N 1.10 0.88 -0.44 1.53 0.00 -0.65 0.17 119.26 121.84 2khd h ALA 55 Ca 0.22 -0.05 -0.06 0.00 0.00 0.00 0.00 54.91 55.03 2khd h ALA 55 Cb 0.30 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 2khd h ALA 55 CO -0.01 0.31 0.06 -0.22 0.00 0.00 0.00 179.25 179.39 2khd h LYS 56 N 0.95 0.74 -0.39 0.00 3.64 -0.49 -0.23 116.57 120.78 2khd h LYS 56 Ca 0.26 -0.20 -0.05 0.00 -1.27 0.00 0.00 60.65 59.38 2khd h LYS 56 Cb -0.11 -0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 31.62 2khd h LYS 56 CO -0.05 0.77 0.06 1.96 -2.27 0.00 0.00 179.45 179.92 2khd h GLN 57 N 0.60 0.65 -0.38 1.90 4.20 -0.89 -3.03 115.11 118.17 2khd h GLN 57 Ca 0.13 -0.18 -0.04 0.00 0.06 0.00 0.00 58.65 58.63 2khd h GLN 57 Cb 0.40 -0.08 -0.02 0.00 0.30 0.00 0.00 27.48 28.09 2khd h GLN 57 CO 0.01 0.70 0.10 0.28 -0.67 0.00 0.00 178.83 179.25 2khd h VAL 58 N 0.50 1.22 -3.20 -0.54 2.07 -0.57 -3.41 116.25 112.32 2khd h VAL 58 Ca 0.12 -0.76 -0.51 0.00 0.82 0.00 0.00 66.70 66.37 2khd h VAL 58 Cb 0.37 1.00 -0.37 0.00 -1.52 0.00 0.00 31.29 30.77 2khd h VAL 58 CO 0.01 0.26 -0.80 -0.47 0.02 0.00 0.00 177.57 176.59 2khd s TYR 59 N -5.32 1.34 0.45 1.57 6.14 -0.11 -5.09 117.35 116.33 2khd s TYR 59 Ca -0.13 -0.63 -0.23 0.00 0.64 0.00 0.00 57.07 56.71 2khd s TYR 59 Cb 0.10 -1.15 -0.08 0.00 0.42 0.00 0.00 41.96 41.25 2khd s TYR 59 CO 0.76 -0.48 1.18 0.00 0.64 0.00 0.00 175.55 177.66 2khd s ALA 60 N 1.73 3.02 -1.38 3.97 0.00 -1.20 -3.30 121.76 124.60 2khd s ALA 60 Ca 0.05 0.98 -0.08 0.00 0.00 0.00 0.00 51.96 52.90 2khd s ALA 60 Cb -0.13 -3.40 0.03 0.00 0.00 0.00 0.00 23.12 19.62 2khd s ALA 60 CO -0.07 -0.68 1.07 -1.71 0.00 0.00 0.00 175.76 174.37 2khd n ASN 61 N -0.37 -4.97 -4.76 0.00 2.85 -1.26 -4.92 115.26 101.83 2khd n ASN 61 Ca 0.07 -0.63 -0.41 0.00 -0.11 0.00 0.00 54.58 53.49 2khd n ASN 61 Cb 0.47 -4.68 -0.03 0.00 1.24 0.00 0.00 39.78 36.78 2khd n ASN 61 CO 0.00 0.00 0.00 0.54 -2.11 0.00 0.00 177.26 175.69 2khd s VAL 62 N -3.35 2.99 -0.08 3.44 0.11 -1.21 -5.02 120.40 117.29 2khd s VAL 62 Ca 0.48 0.92 0.01 0.00 -2.93 0.00 0.00 61.98 60.47 2khd s VAL 62 Cb -0.22 -3.59 -0.03 0.00 -1.53 0.00 0.00 36.38 31.01 2khd s VAL 62 CO 0.76 0.19 -0.10 -1.61 -3.33 0.00 0.00 175.10 171.01 2khd s GLU 63 N -1.10 2.84 0.20 1.54 8.01 -1.25 -5.02 118.70 123.91 2khd s GLU 63 Ca 0.51 -0.61 -0.18 0.00 0.01 0.00 0.00 54.97 54.70 2khd s GLU 63 Cb -0.38 -2.55 0.03 0.00 -4.31 0.00 0.00 34.13 26.92 2khd s GLU 63 CO 0.46 0.55 0.53 1.52 0.01 0.00 0.00 175.26 178.33 2khd s TYR 64 N -0.52 -0.12 0.03 1.61 1.13 -1.26 -0.13 117.35 118.09 2khd s TYR 64 Ca 0.07 -0.22 -0.04 0.00 -1.41 0.00 0.00 57.07 55.47 2khd s TYR 64 Cb -0.12 0.40 -0.02 0.00 -1.10 0.00 0.00 41.96 41.13 2khd s TYR 64 CO 0.02 -0.93 0.06 -2.00 -2.51 0.00 0.00 175.55 170.19 2khd s GLU 65 N -3.88 0.51 -0.07 -3.49 2.12 -0.58 -4.99 118.70 108.33 2khd s GLU 65 Ca 0.09 -0.73 0.04 0.00 0.36 0.00 0.00 54.97 54.73 2khd s GLU 65 Cb -0.01 0.20 0.00 0.00 0.26 0.00 0.00 34.13 34.57 2khd s GLU 65 CO -0.02 -0.12 -0.20 0.54 -0.54 0.00 0.00 175.26 174.92 2khd s VAL 66 N -2.34 1.69 0.51 3.70 0.11 -1.26 -1.53 120.40 121.28 2khd s VAL 66 Ca -0.07 -0.83 -0.06 0.00 -2.93 0.00 0.00 61.98 58.09 2khd s VAL 66 Cb -0.03 -1.46 -0.03 0.00 -1.53 0.00 0.00 36.38 33.32 2khd s VAL 66 CO -0.04 0.48 0.84 0.00 -3.33 0.00 0.00 175.10 173.05 2khd s ALA 67 N 0.25 3.34 0.29 1.54 0.00 -0.99 -5.01 121.76 121.17 2khd s ALA 67 Ca -0.11 -0.44 -0.30 0.00 0.00 0.00 0.00 51.96 51.11 2khd s ALA 67 Cb -0.15 -2.68 -0.12 0.00 0.00 0.00 0.00 23.12 20.17 2khd s ALA 67 CO 0.05 -0.44 1.62 -0.35 0.00 0.00 0.00 175.76 176.64 2khd n PRO 68 N -2.37 2.73 -3.96 0.00 -0.04 -1.26 -4.75 135.00 125.35 2khd n PRO 68 Ca 0.02 0.97 -0.14 0.00 -0.04 0.00 0.00 63.50 64.32 2khd n PRO 68 Cb 0.55 -2.77 -0.14 0.00 -0.04 0.00 0.00 33.50 31.10 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 0.10 0.14 0.68 0.52 1.01 -1.26 -4.92 120.40 116.67 2khd s VAL 69 Ca 0.65 -0.06 -0.15 0.00 0.00 0.00 0.00 61.98 62.42 2khd s VAL 69 Cb -0.49 -0.13 0.01 0.00 0.00 0.00 0.00 36.38 35.77 2khd s VAL 69 CO 0.47 0.05 1.14 0.00 0.00 0.00 0.00 175.10 176.76 2khd s ALA 70 N 0.05 2.34 0.34 5.51 0.00 -1.26 -4.91 121.76 123.82 2khd s ALA 70 Ca -0.00 0.67 0.04 0.00 0.00 0.00 0.00 51.96 52.67 2khd s ALA 70 Cb -0.02 -3.37 0.61 0.00 0.00 0.00 0.00 23.12 20.34 2khd s ALA 70 CO -0.00 -1.49 1.88 0.38 0.00 0.00 0.00 175.76 176.52 2khd h ASP 71 N -0.08 0.49 -0.73 0.00 2.03 -2.00 -2.21 116.42 113.92 2khd h ASP 71 Ca -0.47 -0.09 -0.34 0.00 -0.73 0.00 0.00 57.03 55.40 2khd h ASP 71 Cb 1.26 -0.13 -0.20 0.00 -0.83 0.00 0.00 39.33 39.43 2khd h ASP 71 CO 0.52 0.56 0.34 0.59 -1.03 0.00 0.00 179.24 180.22 2khd n ASN 72 N -4.28 3.60 0.04 4.15 5.03 -1.26 -2.63 115.26 119.91 2khd n ASN 72 Ca 0.01 -3.56 0.09 0.00 0.87 0.00 0.00 54.58 52.00 2khd n ASN 72 Cb 0.24 -0.75 0.38 0.00 -1.02 0.00 0.00 39.78 38.63 2khd n ASN 72 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 2khd n ALA 73 N -0.92 1.69 -0.64 5.41 0.00 -0.83 -4.81 120.51 120.41 2khd n ALA 73 Ca 0.47 -0.01 -0.00 0.00 0.00 0.00 0.00 53.44 53.90 2khd n ALA 73 Cb 1.40 -1.29 -0.00 0.00 0.00 0.00 0.00 19.45 19.56 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 -1.75 0.00 -3.97 0.00 -2.24 -1.26 -4.79 114.28 100.27 2khd n THR 74 Ca 0.03 0.00 -0.13 0.00 -2.27 0.00 0.00 64.05 61.68 2khd n THR 74 Cb 0.20 -0.64 -0.01 0.00 -2.10 0.00 0.00 70.33 67.78 2khd n THR 74 CO 0.00 0.00 0.00 -1.83 -0.57 0.00 0.00 175.07 172.67 2khd s GLU 75 N -1.30 2.12 -0.09 -0.78 -1.05 -1.26 -0.07 118.70 116.27 2khd s GLU 75 Ca 0.00 -1.69 -0.06 0.00 -0.15 0.00 0.00 54.97 53.07 2khd s GLU 75 Cb 0.00 0.52 0.04 0.00 -0.44 0.00 0.00 34.13 34.25 2khd s GLU 75 CO 0.00 -0.93 0.23 -1.17 0.95 0.00 0.00 175.26 174.33 2khd s LEU 76 N -3.19 0.70 -0.21 1.83 2.96 -0.36 -4.85 118.68 115.55 2khd s LEU 76 Ca 0.25 0.47 -0.01 0.00 -0.22 0.00 0.00 54.13 54.62 2khd s LEU 76 Cb -0.03 0.70 0.02 0.00 0.50 0.00 0.00 46.19 47.38 2khd s LEU 76 CO 0.18 -0.13 -0.12 -1.00 -1.32 0.00 0.00 176.35 173.96 2khd s HIS 77 N 0.86 2.93 0.13 5.38 3.76 -1.26 -2.03 115.29 125.05 2khd s HIS 77 Ca -0.06 -1.46 -0.13 0.00 -0.15 0.00 0.00 55.06 53.26 2khd s HIS 77 Cb -0.07 -2.01 0.02 0.00 1.11 0.00 0.00 32.58 31.63 2khd s HIS 77 CO -0.05 -0.72 0.35 0.00 -0.85 0.00 0.00 174.74 173.46 2khd s ALA 78 N 1.34 -0.60 0.08 -1.40 0.00 -0.82 -2.34 121.76 118.03 2khd s ALA 78 Ca 0.03 -0.36 0.05 0.00 0.00 0.00 0.00 51.96 51.69 2khd s ALA 78 Cb -0.15 0.69 -0.03 0.00 0.00 0.00 0.00 23.12 23.63 2khd s ALA 78 CO -0.08 -0.63 -0.14 1.03 0.00 0.00 0.00 175.76 175.94 2khd s ARG 79 N -3.86 0.86 0.10 0.00 0.52 -0.58 -2.05 118.95 113.95 2khd s ARG 79 Ca 0.07 -1.00 0.08 0.00 -0.52 0.00 0.00 55.73 54.35 2khd s ARG 79 Cb 0.02 -0.86 -0.03 0.00 0.52 0.00 0.00 34.95 34.60 2khd s ARG 79 CO -0.08 0.19 -0.19 -0.06 0.02 0.00 0.00 175.30 175.17 2khd s PHE 80 N -1.39 1.68 -0.16 -0.53 0.40 -0.28 -1.52 117.98 116.19 2khd s PHE 80 Ca -0.00 -0.44 -0.01 0.00 -0.60 0.00 0.00 56.93 55.88 2khd s PHE 80 Cb -0.09 -0.91 -0.01 0.00 0.51 0.00 0.00 43.02 42.51 2khd s PHE 80 CO 0.02 0.19 -0.11 0.21 0.70 0.00 0.00 175.22 176.24 2khd s LYS 81 N -2.01 3.37 0.09 0.44 2.20 0.81 0.64 119.74 125.28 2khd s LYS 81 Ca 0.06 -0.67 0.08 0.00 -0.36 0.00 0.00 55.97 55.08 2khd s LYS 81 Cb -0.09 -2.74 -0.03 0.00 -1.51 0.00 0.00 37.83 33.46 2khd s LYS 81 CO 0.04 0.08 -0.20 -0.06 -0.36 0.00 0.00 175.35 174.85 2khd s PHE 82 N 0.70 1.75 0.24 4.03 0.08 -1.06 -3.85 117.98 119.87 2khd s PHE 82 Ca -0.05 -0.41 0.03 0.00 0.12 0.00 0.00 56.93 56.62 2khd s PHE 82 Cb -0.15 -0.98 0.28 0.00 -0.57 0.00 0.00 43.02 41.60 2khd s PHE 82 CO 0.02 0.17 1.60 1.49 -0.10 0.00 0.00 175.22 178.40 2khd h GLU 83 N 4.28 0.34 -5.05 0.44 4.57 -1.96 -3.44 114.58 113.77 2khd h GLU 83 Ca -0.45 -0.20 -0.34 0.00 -1.18 0.00 0.00 59.36 57.19 2khd h GLU 83 Cb 1.18 0.02 -0.14 0.00 -0.16 0.00 0.00 28.75 29.64 2khd h GLU 83 CO 0.41 0.77 -0.69 0.14 -1.18 0.00 0.00 179.01 178.46 2khd s VAL 84 N -3.99 1.08 -0.59 0.32 -7.23 -1.26 -5.01 120.40 103.71 2khd s VAL 84 Ca -0.05 -2.04 0.24 0.00 -1.81 0.00 0.00 61.98 58.31 2khd s VAL 84 Cb 0.12 -2.06 0.05 0.00 0.56 0.00 0.00 36.38 35.06 2khd s VAL 84 CO 0.80 -0.56 1.30 0.28 -0.31 0.00 0.00 175.10 176.61 2khd h SER 85 N 2.65 0.00 -0.38 4.85 0.02 -1.96 -3.36 113.55 115.38 2khd h SER 85 Ca -0.37 -0.18 0.00 0.00 -0.84 0.00 0.00 61.79 60.40 2khd h SER 85 Cb 1.20 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.73 2khd h SER 85 CO 0.64 0.09 0.25 0.00 -1.14 0.00 0.00 176.83 176.67 2khd h ALA 86 N 2.43 0.48 -0.04 3.77 0.00 -2.00 -1.87 119.26 122.04 2khd h ALA 86 Ca 0.00 -0.03 -0.08 0.00 0.00 0.00 0.00 54.91 54.80 2khd h ALA 86 Cb 0.78 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.41 2khd h ALA 86 CO 0.00 -0.06 -0.35 1.05 0.00 0.00 0.00 179.25 179.89 2khd h GLU 87 N 0.51 0.07 -0.37 0.00 -0.00 -2.00 -2.86 114.58 109.93 2khd h GLU 87 Ca 0.14 -0.03 -0.02 0.00 -0.00 0.00 0.00 59.36 59.45 2khd h GLU 87 Cb -0.05 -0.00 -0.02 0.00 -0.00 0.00 0.00 28.75 28.68 2khd h GLU 87 CO -0.03 0.42 0.16 -0.22 -0.00 0.00 0.00 179.01 179.34 2khd h LYS 88 N 0.06 0.54 0.04 1.06 3.64 -1.51 0.82 116.57 121.23 2khd h LYS 88 Ca 0.01 -0.09 -0.00 0.00 -1.27 0.00 0.00 60.65 59.29 2khd h LYS 88 Cb 0.65 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 32.38 2khd h LYS 88 CO 0.05 0.51 -0.02 -0.07 -2.27 0.00 0.00 179.45 177.64 2khd h LEU 89 N 0.46 -0.05 -0.24 5.20 3.38 -1.21 0.25 115.31 123.10 2khd h LEU 89 Ca 0.13 -0.14 -0.10 0.00 0.09 0.00 0.00 57.88 57.86 2khd h LEU 89 Cb 0.15 0.01 -0.00 0.00 0.09 0.00 0.00 40.66 40.91 2khd h LEU 89 CO -0.01 0.11 -0.24 0.40 0.09 0.00 0.00 178.44 178.79 2khd h ILE 90 N -0.20 1.32 -0.35 1.22 2.04 -1.43 -1.44 117.51 118.67 2khd h ILE 90 Ca -0.01 -1.40 -0.01 0.00 1.00 0.00 0.00 64.86 64.44 2khd h ILE 90 Cb 0.18 1.68 -0.02 0.00 -0.74 0.00 0.00 36.82 37.92 2khd h ILE 90 CO 0.01 0.44 0.16 0.15 0.00 0.00 0.00 178.15 178.91 2khd h PHE 91 N 0.30 0.52 -0.58 1.37 3.57 0.72 0.83 116.94 123.66 2khd h PHE 91 Ca 0.04 -0.03 -0.09 0.00 3.53 0.00 0.00 57.97 61.42 2khd h PHE 91 Cb 0.80 -0.16 -0.02 0.00 2.79 0.00 0.00 35.95 39.36 2khd h PHE 91 CO 0.08 0.45 0.01 1.49 -2.23 0.00 0.00 178.31 178.11 2khd h GLU 92 N 0.43 1.02 -0.44 1.11 4.81 -0.51 -0.14 114.58 120.87 2khd h GLU 92 Ca 0.12 -0.32 -0.06 0.00 -0.13 0.00 0.00 59.36 58.97 2khd h GLU 92 Cb 0.14 -0.09 -0.02 0.00 0.63 0.00 0.00 28.75 29.41 2khd h GLU 92 CO -0.01 1.01 0.05 1.25 -0.73 0.00 0.00 179.01 180.58 2khd h LEU 93 N 0.91 0.72 -0.69 1.64 5.85 -1.01 -2.61 115.31 120.11 2khd h LEU 93 Ca 0.17 -0.27 -0.12 0.00 0.84 0.00 0.00 57.88 58.49 2khd h LEU 93 Cb 0.54 -0.19 -0.01 0.00 0.37 0.00 0.00 40.66 41.37 2khd h LEU 93 CO 0.03 0.81 -0.31 0.50 -0.34 0.00 0.00 178.44 179.12 2khd h LYS 94 N 0.60 0.66 0.05 1.25 3.64 -0.68 -1.77 116.57 120.31 2khd h LYS 94 Ca 0.13 -0.30 -0.00 0.00 -1.27 0.00 0.00 60.65 59.21 2khd h LYS 94 Cb 0.41 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.22 2khd h LYS 94 CO 0.01 0.89 -0.02 1.79 -2.27 0.00 0.00 179.45 179.85 2khd h THR 95 N 0.56 1.03 -0.69 1.00 1.35 -0.87 0.17 112.91 115.46 2khd h THR 95 Ca 0.06 -0.23 -0.07 0.00 -0.55 0.00 0.00 66.41 65.62 2khd h THR 95 Cb 0.82 1.18 -0.03 0.00 -1.73 0.00 0.00 68.15 68.39 2khd h THR 95 CO 0.07 0.06 0.16 0.03 -0.25 0.00 0.00 175.52 175.58 2khd h ARG 96 N -0.16 1.11 -0.85 4.72 3.08 -1.46 -2.14 114.38 118.67 2khd h ARG 96 Ca -0.01 -0.27 -0.02 0.00 0.07 0.00 0.00 59.98 59.76 2khd h ARG 96 Cb 0.14 -0.14 -0.04 0.00 0.08 0.00 0.00 29.97 30.01 2khd h ARG 96 CO 0.01 0.98 0.46 0.00 -1.07 0.00 0.00 179.97 180.35 2khd h ALA 97 N 1.11 1.21 -0.46 0.04 0.00 -1.00 -0.59 119.26 119.58 2khd h ALA 97 Ca 0.22 -0.13 -0.03 0.00 0.00 0.00 0.00 54.91 54.96 2khd h ALA 97 Cb 0.38 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 2khd h ALA 97 CO 0.00 0.63 0.16 1.25 0.00 0.00 0.00 179.25 181.30 2khd h LEU 98 N 1.19 0.66 -0.72 0.00 6.46 -0.16 -1.19 115.31 121.55 2khd h LEU 98 Ca 0.30 -0.19 -0.07 0.00 -0.12 0.00 0.00 57.88 57.80 2khd h LEU 98 Cb 0.03 -0.17 -0.03 0.00 -0.73 0.00 0.00 40.66 39.76 2khd h LEU 98 CO -0.05 0.67 0.19 0.00 -0.62 0.00 0.00 178.44 178.63 2khd h ALA 99 N 1.01 0.95 -0.61 1.25 0.00 -0.86 -2.79 119.26 118.21 2khd h ALA 99 Ca 0.15 -0.24 -0.05 0.00 0.00 0.00 0.00 54.91 54.77 2khd h ALA 99 Cb 0.23 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 17.72 2khd h ALA 99 CO -0.01 0.66 0.19 0.00 0.00 0.00 0.00 179.25 180.09 2khd h ARG 100 N 1.08 0.95 -5.34 0.00 3.08 -0.83 -3.40 114.38 109.92 2khd h ARG 100 Ca 0.23 -0.20 -0.62 0.00 0.07 0.00 0.00 59.98 59.46 2khd h ARG 100 Cb 0.35 -0.14 -0.13 0.00 0.08 0.00 0.00 29.97 30.14 2khd h ARG 100 CO -0.00 0.84 -0.04 -0.51 -1.07 0.00 0.00 179.97 179.19 2khd s LEU 101 N -9.65 4.06 -0.22 3.04 1.02 -0.47 -5.03 118.68 111.42 2khd s LEU 101 Ca -0.13 0.50 -0.04 0.00 0.02 0.00 0.00 54.13 54.49 2khd s LEU 101 Cb 0.13 -2.64 0.09 0.00 0.02 0.00 0.00 46.19 43.79 2khd s LEU 101 CO 0.81 -0.27 0.15 -1.61 0.02 0.00 0.00 176.35 175.45 2khd s GLU 102 N 2.23 0.15 -0.19 1.70 0.41 -1.26 -4.77 118.70 116.97 2khd s GLU 102 Ca 0.21 -0.17 -0.03 0.00 -0.41 0.00 0.00 54.97 54.57 2khd s GLU 102 Cb -0.16 -1.40 -0.01 0.00 -1.78 0.00 0.00 34.13 30.78 2khd s GLU 102 CO 0.09 -0.81 -0.06 -1.01 -0.49 0.00 0.00 175.26 172.98 2khd s HIS 103 N 2.18 2.94 -0.12 1.61 3.76 -1.26 -5.09 115.29 119.32 2khd s HIS 103 Ca 0.06 -0.72 -0.27 0.00 -0.15 0.00 0.00 55.06 53.97 2khd s HIS 103 Cb -0.16 -2.01 -0.02 0.00 1.11 0.00 0.00 32.58 31.50 2khd s HIS 103 CO -0.20 -0.36 0.91 -1.01 -0.85 0.00 0.00 174.74 173.23 2khd s HIS 104 N 0.97 3.49 0.14 1.40 3.76 -1.26 -4.94 115.29 118.85 2khd s HIS 104 Ca -0.00 1.44 -0.13 0.00 -0.15 0.00 0.00 55.06 56.22 2khd s HIS 104 Cb -0.15 -3.08 -0.01 0.00 1.11 0.00 0.00 32.58 30.45 2khd s HIS 104 CO 0.00 -0.19 1.55 0.45 -0.85 0.00 0.00 174.74 175.71 2khd h HIS 105 N 7.13 0.91 -3.44 1.40 3.86 -2.06 -3.41 115.15 119.54 2khd h HIS 105 Ca -0.32 -0.19 -0.64 0.00 -1.16 0.00 0.00 60.37 58.06 2khd h HIS 105 Cb 1.15 -0.23 -0.22 0.00 1.06 0.00 0.00 27.41 29.18 2khd h HIS 105 CO 0.71 0.91 -0.64 -3.38 0.86 0.00 0.00 177.93 176.39 2khd s HIS 106 N -4.85 3.08 0.17 2.45 -3.43 -1.26 -4.99 115.29 106.46 2khd s HIS 106 Ca -0.12 -0.36 -0.10 0.00 -0.80 0.00 0.00 55.06 53.68 2khd s HIS 106 Cb 0.11 -2.10 0.05 0.00 -1.43 0.00 0.00 32.58 29.20 2khd s HIS 106 CO 0.82 -0.19 1.61 0.45 -2.00 0.00 0.00 174.74 175.44 2khd h HIS 107 N 7.45 1.16 0.00 0.38 -0.00 -2.03 -3.55 115.15 118.56 2khd h HIS 107 Ca -0.36 -0.22 0.00 0.00 -0.00 0.00 0.00 60.37 59.79 2khd h HIS 107 Cb 1.18 -0.29 0.00 0.00 -0.00 0.00 0.00 27.41 28.29 2khd h HIS 107 CO 0.60 1.05 0.00 1.58 -0.00 0.00 0.00 177.93 181.15