#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xho s TRP 3 N 0.00 1.96 -0.02 3.52 0.52 -0.75 -4.96 118.94 119.21 1xho s TRP 3 Ca 0.00 -0.90 0.06 0.00 0.02 0.00 0.00 56.10 55.28 1xho s TRP 3 Cb 0.00 -1.25 -0.02 0.00 -1.15 0.00 0.00 33.47 31.04 1xho s TRP 3 CO 0.00 0.06 -0.20 0.00 0.02 0.00 0.00 176.95 176.83 1xho s ALA 4 N -3.24 2.43 -0.09 0.98 0.00 -1.26 -0.73 121.76 119.85 1xho s ALA 4 Ca 0.35 -1.09 0.03 0.00 0.00 0.00 0.00 51.96 51.25 1xho s ALA 4 Cb 0.08 -0.73 -0.01 0.00 0.00 0.00 0.00 23.12 22.45 1xho s ALA 4 CO 0.15 0.55 -0.19 0.42 0.00 0.00 0.00 175.76 176.68 1xho s ILE 5 N -0.72 2.52 -0.07 0.00 1.01 -1.26 -4.99 121.20 117.69 1xho s ILE 5 Ca 0.11 -0.87 -0.05 0.00 0.00 0.00 0.00 60.65 59.84 1xho s ILE 5 Cb -0.10 -1.99 -0.04 0.00 0.01 0.00 0.00 42.46 40.34 1xho s ILE 5 CO 0.01 0.56 0.14 -0.13 0.00 0.00 0.00 174.94 175.52 1xho s ARG 6 N 0.06 3.39 0.08 2.79 1.81 -1.26 -4.76 118.95 121.06 1xho s ARG 6 Ca -0.08 -0.23 0.04 0.00 -1.72 0.00 0.00 55.73 53.73 1xho s ARG 6 Cb -0.15 -3.12 -0.03 0.00 -0.45 0.00 0.00 34.95 31.20 1xho s ARG 6 CO 0.05 0.73 -0.11 0.20 -0.68 0.00 0.00 175.30 175.50 1xho s GLY 7 N -1.38 0.81 -0.03 -3.53 0.00 0.10 -2.05 107.32 101.23 1xho s GLY 7 Ca 0.20 -1.08 -0.16 0.00 0.00 0.00 0.00 44.72 43.68 1xho s GLY 7 CO 0.10 -1.14 0.33 0.00 0.00 0.00 0.00 173.10 172.39 1xho s ALA 8 N -2.01 -0.85 0.32 3.20 0.00 -0.12 -0.12 121.76 122.18 1xho s ALA 8 Ca 0.01 0.44 -0.15 0.00 0.00 0.00 0.00 51.96 52.27 1xho s ALA 8 Cb -0.06 0.01 0.03 0.00 0.00 0.00 0.00 23.12 23.10 1xho s ALA 8 CO 0.01 -0.26 0.67 -0.08 0.00 0.00 0.00 175.76 176.10 1xho s THR 9 N -1.18 0.00 0.18 0.00 -1.32 -0.34 -0.22 115.64 112.76 1xho s THR 9 Ca -0.12 -1.16 0.04 0.00 -1.21 0.00 0.00 61.69 59.24 1xho s THR 9 Cb -0.05 -2.43 -0.05 0.00 -1.51 0.00 0.00 72.50 68.47 1xho s THR 9 CO 0.04 0.00 -0.06 0.42 -2.21 0.00 0.00 174.62 172.81 1xho s THR 10 N -3.27 1.08 0.25 5.08 -4.23 -1.25 -1.40 115.64 111.91 1xho s THR 10 Ca 0.17 -2.05 0.10 0.00 -1.18 0.00 0.00 61.69 58.74 1xho s THR 10 Cb -0.04 -2.03 -0.04 0.00 1.34 0.00 0.00 72.50 71.72 1xho s THR 10 CO 0.11 -0.59 -0.08 0.68 -0.54 0.00 0.00 174.62 174.20 1xho s VAL 11 N -3.39 3.09 -0.08 2.29 -7.23 -0.38 -4.80 120.40 109.90 1xho s VAL 11 Ca 0.21 -2.01 0.14 0.00 -1.81 0.00 0.00 61.98 58.51 1xho s VAL 11 Cb 0.04 -2.62 -0.09 0.00 0.56 0.00 0.00 36.38 34.27 1xho s VAL 11 CO 0.03 -0.33 1.09 0.77 -0.31 0.00 0.00 175.10 176.36 1xho h SER 12 N 2.22 0.00 -5.04 4.85 4.64 -1.93 -3.46 113.55 114.83 1xho h SER 12 Ca -0.44 0.00 -0.12 0.00 -0.47 0.00 0.00 61.79 60.77 1xho h SER 12 Cb 1.24 0.00 -0.18 0.00 -0.31 0.00 0.00 62.40 63.15 1xho h SER 12 CO 0.59 0.68 -0.38 -1.81 -0.87 0.00 0.00 176.83 175.04 1xho s ASP 13 N -6.21 -0.01 -1.38 4.97 1.01 -1.26 -5.07 116.67 108.72 1xho s ASP 13 Ca -0.00 -0.26 -0.15 0.00 0.71 0.00 0.00 52.55 52.85 1xho s ASP 13 Cb 0.08 0.28 0.03 0.00 1.01 0.00 0.00 42.92 44.32 1xho s ASP 13 CO 0.79 -0.51 2.14 -3.20 0.21 0.00 0.00 175.17 174.59 1xho n ASN 14 N 0.89 3.89 -4.31 0.27 5.15 -1.26 -4.64 115.26 115.25 1xho n ASN 14 Ca -0.20 -2.84 -0.19 0.00 -0.60 0.00 0.00 54.58 50.76 1xho n ASN 14 Cb 0.58 -1.63 -0.11 0.00 -0.53 0.00 0.00 39.78 38.09 1xho n ASN 14 CO 0.00 0.00 0.00 0.42 1.40 0.00 0.00 177.26 179.08 1xho s THR 15 N 3.59 1.63 0.21 -0.44 -4.23 -1.26 -4.69 115.64 110.45 1xho s THR 15 Ca 0.49 -2.00 -0.09 0.00 -1.18 0.00 0.00 61.69 58.91 1xho s THR 15 Cb 0.13 -1.85 0.16 0.00 1.34 0.00 0.00 72.50 72.28 1xho s THR 15 CO -0.05 -0.48 1.82 0.00 -0.54 0.00 0.00 174.62 175.37 1xho h ALA 16 N 3.00 1.01 -0.49 3.99 0.00 -1.91 -2.18 119.26 122.69 1xho h ALA 16 Ca -0.40 -0.13 -0.03 0.00 0.00 0.00 0.00 54.91 54.36 1xho h ALA 16 Cb 1.21 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 18.66 1xho h ALA 16 CO 0.56 0.54 0.20 0.22 0.00 0.00 0.00 179.25 180.77 1xho h ASP 17 N 1.10 0.67 -0.38 0.00 3.58 -1.96 -1.38 116.42 118.06 1xho h ASP 17 Ca 0.28 -0.17 -0.10 0.00 0.42 0.00 0.00 57.03 57.46 1xho h ASP 17 Cb 0.06 -0.17 -0.01 0.00 1.72 0.00 0.00 39.33 40.92 1xho h ASP 17 CO -0.04 0.66 -0.14 -0.08 -2.88 0.00 0.00 179.24 176.76 1xho h GLU 18 N 0.65 0.76 -0.14 0.28 4.57 -1.84 -0.36 114.58 118.49 1xho h GLU 18 Ca 0.16 -0.31 -0.02 0.00 -1.18 0.00 0.00 59.36 58.02 1xho h GLU 18 Cb 0.19 -0.03 -0.01 0.00 -0.16 0.00 0.00 28.75 28.75 1xho h GLU 18 CO -0.01 0.92 0.02 0.82 -1.18 0.00 0.00 179.01 179.58 1xho h ILE 19 N 0.56 1.22 -0.18 2.32 2.04 -1.35 -1.35 117.51 120.76 1xho h ILE 19 Ca 0.09 -0.69 -0.04 0.00 1.00 0.00 0.00 64.86 65.22 1xho h ILE 19 Cb 0.67 1.40 -0.01 0.00 -0.74 0.00 0.00 36.82 38.15 1xho h ILE 19 CO 0.05 0.20 -0.04 0.58 0.00 0.00 0.00 178.15 178.94 1xho h VAL 20 N 0.02 1.28 -0.66 1.67 2.07 -1.25 -2.32 116.25 117.06 1xho h VAL 20 Ca 0.04 -0.99 -0.04 0.00 0.82 0.00 0.00 66.70 66.53 1xho h VAL 20 Cb 0.29 1.59 -0.03 0.00 -1.52 0.00 0.00 31.29 31.62 1xho h VAL 20 CO 0.00 0.30 0.27 0.00 0.02 0.00 0.00 177.57 178.16 1xho h ALA 21 N 0.73 0.85 -0.09 1.67 0.00 -1.06 -0.41 119.26 120.94 1xho h ALA 21 Ca 0.04 -0.17 -0.21 0.00 0.00 0.00 0.00 54.91 54.57 1xho h ALA 21 Cb 0.47 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 18.01 1xho h ALA 21 CO 0.02 0.46 -0.80 0.93 0.00 0.00 0.00 179.25 179.85 1xho h GLU 22 N 0.92 0.60 -0.33 0.00 4.39 -1.29 -2.15 114.58 116.71 1xho h GLU 22 Ca 0.22 -0.52 -0.02 0.00 0.34 0.00 0.00 59.36 59.38 1xho h GLU 22 Cb 0.19 0.12 -0.01 0.00 -0.10 0.00 0.00 28.75 28.94 1xho h GLU 22 CO -0.02 1.14 0.11 1.15 -1.16 0.00 0.00 179.01 180.23 1xho h THR 23 N 0.40 1.20 -0.98 1.13 2.02 -1.37 -2.19 112.91 113.12 1xho h THR 23 Ca -0.05 -0.64 0.03 0.00 0.77 0.00 0.00 66.41 66.51 1xho h THR 23 Cb 1.42 1.01 -0.06 0.00 -1.74 0.00 0.00 68.15 68.78 1xho h THR 23 CO 0.15 0.22 0.64 -0.61 0.37 0.00 0.00 175.52 176.29 1xho h GLN 24 N 0.38 1.21 -0.53 6.66 4.15 -1.04 0.51 115.11 126.45 1xho h GLN 24 Ca 0.11 -0.07 -0.06 0.00 0.77 0.00 0.00 58.65 59.39 1xho h GLN 24 Cb 0.23 -0.27 -0.02 0.00 0.21 0.00 0.00 27.48 27.63 1xho h GLN 24 CO -0.00 0.80 0.08 0.87 -1.93 0.00 0.00 178.83 178.65 1xho h LYS 25 N 1.25 0.83 -0.00 1.69 1.57 -1.27 -1.95 116.57 118.69 1xho h LYS 25 Ca 0.38 -0.19 -0.00 0.00 -1.87 0.00 0.00 60.65 58.97 1xho h LYS 25 Cb -0.02 -0.11 -0.00 0.00 0.08 0.00 0.00 32.23 32.17 1xho h LYS 25 CO -0.12 0.79 -0.00 1.25 -0.57 0.00 0.00 179.45 180.80 1xho h LEU 26 N 0.79 0.00 -0.66 2.94 5.85 -0.66 -2.49 115.31 121.08 1xho h LEU 26 Ca 0.17 -0.48 0.08 0.00 0.84 0.00 0.00 57.88 58.49 1xho h LEU 26 Cb 0.37 -0.00 -0.06 0.00 0.37 0.00 0.00 40.66 41.33 1xho h LEU 26 CO 0.01 0.48 0.33 -0.07 -0.34 0.00 0.00 178.44 178.85 1xho h LEU 27 N -0.47 0.46 -0.54 2.25 3.38 -0.90 -2.77 115.31 116.71 1xho h LEU 27 Ca 0.00 0.05 -0.06 0.00 0.09 0.00 0.00 57.88 57.96 1xho h LEU 27 Cb 0.48 -0.03 -0.02 0.00 0.09 0.00 0.00 40.66 41.17 1xho h LEU 27 CO 0.00 0.28 0.11 0.50 0.09 0.00 0.00 178.44 179.42 1xho h LYS 28 N 0.60 0.88 -1.55 1.13 3.64 -1.38 -0.40 116.57 119.50 1xho h LYS 28 Ca 0.31 -0.23 0.00 0.00 -1.27 0.00 0.00 60.65 59.47 1xho h LYS 28 Cb 0.28 -0.11 0.00 0.00 -0.41 0.00 0.00 32.23 31.99 1xho h LYS 28 CO -0.23 0.85 0.00 -1.91 -2.27 0.00 0.00 179.45 175.89 1xho n GLU 29 N -4.39 0.56 0.00 1.90 2.13 -0.94 -1.06 120.64 118.84 1xho n GLU 29 Ca 0.02 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.84 1xho n GLU 29 Cb 0.25 -1.22 0.00 0.00 0.27 0.00 0.00 31.44 30.74 1xho n GLU 29 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1xho n ALA 31 N 0.91 0.00 -0.03 4.31 0.00 -0.16 -1.85 120.51 123.69 1xho n ALA 31 Ca 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 53.44 53.30 1xho n ALA 31 Cb 0.28 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.63 1xho n ALA 31 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 1xho h GLU 32 N 0.00 0.10 0.00 0.00 5.08 -1.36 -0.00 114.58 118.40 1xho h GLU 32 Ca 0.00 -0.07 -0.00 0.00 -1.00 0.00 0.00 59.36 58.29 1xho h GLU 32 Cb 0.00 0.01 -0.00 0.00 0.50 0.00 0.00 28.75 29.26 1xho h GLU 32 CO 0.00 0.69 -0.00 0.87 -1.00 0.00 0.00 179.01 179.57 1xho h LYS 33 N -0.47 0.00 -0.10 2.33 1.57 -1.62 -2.43 116.57 115.85 1xho h LYS 33 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1xho h LYS 33 Cb 0.69 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.00 1xho h LYS 33 CO 0.02 0.00 0.00 0.09 -0.57 0.00 0.00 179.45 178.99 1xho n ASN 34 N -3.15 2.06 -2.15 0.86 3.02 -1.21 -4.75 115.26 109.95 1xho n ASN 34 Ca -0.03 -1.59 -0.16 0.00 -0.03 0.00 0.00 54.58 52.78 1xho n ASN 34 Cb 0.08 -0.06 0.02 0.00 -0.61 0.00 0.00 39.78 39.21 1xho n ASN 34 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1xho n GLY 35 N 0.39 -0.15 3.86 7.41 0.00 -0.61 -5.00 105.19 111.09 1xho n GLY 35 Ca 0.06 -0.15 -0.35 0.00 0.00 0.00 0.00 46.02 45.58 1xho n GLY 35 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1xho s LEU 36 N -4.77 4.38 0.51 0.99 1.43 -0.11 -5.04 118.68 116.06 1xho s LEU 36 Ca 0.21 0.79 0.06 0.00 -1.03 0.00 0.00 54.13 54.16 1xho s LEU 36 Cb -0.09 -2.84 0.02 0.00 0.03 0.00 0.00 46.19 43.31 1xho s LEU 36 CO 0.25 0.22 0.39 -1.61 0.23 0.00 0.00 176.35 175.83 1xho s GLU 37 N -1.71 2.31 0.26 1.70 2.02 -1.26 -4.74 118.70 117.28 1xho s GLU 37 Ca 0.30 -1.90 -0.05 0.00 0.02 0.00 0.00 54.97 53.35 1xho s GLU 37 Cb -0.14 -2.16 0.31 0.00 0.10 0.00 0.00 34.13 32.24 1xho s GLU 37 CO 0.16 -0.50 1.89 1.49 0.02 0.00 0.00 175.26 178.33 1xho h GLU 38 N 0.85 1.16 -0.58 1.61 4.81 -1.97 -2.42 114.58 118.03 1xho h GLU 38 Ca -0.38 -0.12 0.17 0.00 -0.13 0.00 0.00 59.36 58.90 1xho h GLU 38 Cb 1.29 -0.23 -0.02 0.00 0.63 0.00 0.00 28.75 30.41 1xho h GLU 38 CO 0.58 0.83 0.60 -0.44 -0.73 0.00 0.00 179.01 179.85 1xho h ASP 39 N 1.17 0.00 0.89 1.04 3.32 -2.00 0.58 116.42 121.42 1xho h ASP 39 Ca 0.30 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.35 1xho h ASP 39 Cb -0.00 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.55 1xho h ASP 39 CO -0.05 0.00 -0.54 0.47 -1.72 0.00 0.00 179.24 177.39 1xho n ASP 40 N -3.69 0.67 -4.70 6.45 8.00 -0.91 -4.88 116.55 117.50 1xho n ASP 40 Ca 0.12 0.14 -0.39 0.00 0.71 0.00 0.00 54.79 55.36 1xho n ASP 40 Cb 0.82 0.07 -0.06 0.00 -0.02 0.00 0.00 41.12 41.93 1xho n ASP 40 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 1xho s ILE 41 N -3.14 5.12 -0.17 0.53 1.01 0.19 -0.34 121.20 124.40 1xho s ILE 41 Ca 0.07 1.08 -0.19 0.00 0.00 0.00 0.00 60.65 61.61 1xho s ILE 41 Cb 0.14 -3.88 -0.22 0.00 0.01 0.00 0.00 42.46 38.50 1xho s ILE 41 CO 0.70 0.24 0.33 0.40 0.00 0.00 0.00 174.94 176.62 1xho h ILE 42 N 4.89 0.94 -2.47 2.92 2.04 -0.91 -3.47 117.51 121.45 1xho h ILE 42 Ca -0.38 -2.25 -0.02 0.00 1.00 0.00 0.00 64.86 63.21 1xho h ILE 42 Cb 1.17 2.42 -0.16 0.00 -0.74 0.00 0.00 36.82 39.52 1xho h ILE 42 CO 0.76 0.49 0.24 -0.94 0.00 0.00 0.00 178.15 178.70 1xho s SER 43 N -6.87 -0.58 -0.07 1.72 1.04 -1.14 -4.12 113.70 103.67 1xho s SER 43 Ca -0.26 0.31 0.01 0.00 0.48 0.00 0.00 55.95 56.49 1xho s SER 43 Cb 0.05 0.54 0.02 0.00 0.10 0.00 0.00 66.02 66.73 1xho s SER 43 CO 0.66 -0.77 -0.07 -0.63 0.98 0.00 0.00 173.24 173.41 1xho s ILE 44 N -2.54 0.80 -0.16 -1.02 1.01 -0.35 -1.39 121.20 117.55 1xho s ILE 44 Ca -0.04 -0.24 -0.02 0.00 0.00 0.00 0.00 60.65 60.36 1xho s ILE 44 Cb -0.01 -0.80 -0.01 0.00 0.01 0.00 0.00 42.46 41.65 1xho s ILE 44 CO -0.03 0.30 -0.10 -0.63 0.00 0.00 0.00 174.94 174.48 1xho s ILE 45 N 1.09 3.21 -0.05 2.92 1.01 -1.26 -4.24 121.20 123.87 1xho s ILE 45 Ca -0.08 -0.59 0.01 0.00 0.00 0.00 0.00 60.65 60.00 1xho s ILE 45 Cb -0.14 -2.39 -0.03 0.00 0.01 0.00 0.00 42.46 39.91 1xho s ILE 45 CO -0.01 0.49 -0.06 -0.36 0.00 0.00 0.00 174.94 175.00 1xho s PHE 46 N 0.74 2.94 0.12 3.97 0.08 -1.26 -4.29 117.98 120.27 1xho s PHE 46 Ca -0.04 0.02 0.07 0.00 0.12 0.00 0.00 56.93 57.10 1xho s PHE 46 Cb -0.15 -1.69 -0.04 0.00 -0.57 0.00 0.00 43.02 40.57 1xho s PHE 46 CO 0.02 0.35 -0.18 0.95 -0.10 0.00 0.00 175.22 176.26 1xho s THR 47 N -0.86 1.59 0.03 0.64 -4.23 -0.20 -4.25 115.64 108.36 1xho s THR 47 Ca 0.14 -1.62 0.05 0.00 -1.18 0.00 0.00 61.69 59.07 1xho s THR 47 Cb -0.11 -1.55 -0.02 0.00 1.34 0.00 0.00 72.50 72.16 1xho s THR 47 CO 0.03 -0.20 -0.14 0.68 -0.54 0.00 0.00 174.62 174.45 1xho s VAL 48 N -1.54 1.14 0.59 2.29 -7.23 -1.26 -1.26 120.40 113.12 1xho s VAL 48 Ca 0.08 -0.90 -0.19 0.00 -1.81 0.00 0.00 61.98 59.15 1xho s VAL 48 Cb -0.08 -1.01 -0.04 0.00 0.56 0.00 0.00 36.38 35.82 1xho s VAL 48 CO 0.04 0.10 1.23 0.42 -0.31 0.00 0.00 175.10 176.58 1xho s THR 49 N -0.71 2.53 -0.35 5.32 -4.23 -0.84 -0.36 115.64 117.00 1xho s THR 49 Ca 0.03 0.34 0.23 0.00 -1.18 0.00 0.00 61.69 61.11 1xho s THR 49 Cb -0.07 -3.14 0.24 0.00 1.34 0.00 0.00 72.50 70.86 1xho s THR 49 CO 0.01 -0.06 1.70 2.29 -0.54 0.00 0.00 174.62 178.02 1xho n LYS 50 N -1.50 0.18 0.21 3.99 2.85 -1.26 -1.05 118.16 121.58 1xho n LYS 50 Ca 0.13 0.51 0.15 0.00 -1.05 0.00 0.00 58.31 58.05 1xho n LYS 50 Cb 0.49 -1.92 0.58 0.00 -0.65 0.00 0.00 35.03 33.53 1xho n LYS 50 CO 0.00 0.00 0.00 0.38 -0.05 0.00 0.00 177.40 177.73 1xho h ASP 51 N 0.00 0.00 -3.28 -5.58 2.03 -1.99 -3.42 116.42 104.18 1xho h ASP 51 Ca 0.00 0.00 -0.59 0.00 -0.73 0.00 0.00 57.03 55.71 1xho h ASP 51 Cb 0.23 0.00 -0.11 0.00 -0.83 0.00 0.00 39.33 38.62 1xho h ASP 51 CO 0.00 0.00 -0.39 -0.76 -1.03 0.00 0.00 179.24 177.06 1xho s LEU 52 N -5.40 4.23 0.00 0.15 1.43 -0.22 -4.87 118.68 114.01 1xho s LEU 52 Ca 0.03 0.41 0.00 0.00 -1.03 0.00 0.00 54.13 53.54 1xho s LEU 52 Cb 0.09 -2.27 0.00 0.00 0.03 0.00 0.00 46.19 44.04 1xho s LEU 52 CO 0.48 0.13 0.37 -0.90 0.23 0.00 0.00 176.35 176.67 1xho n ASP 53 N 3.54 0.00 0.13 2.29 5.75 -1.26 -4.82 116.55 122.17 1xho n ASP 53 Ca -0.13 -1.12 -0.00 0.00 -0.01 0.00 0.00 54.79 53.52 1xho n ASP 53 Cb 0.52 -0.02 0.08 0.00 -1.03 0.00 0.00 41.12 40.66 1xho n ASP 53 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1xho h ALA 54 N 0.00 0.70 -2.77 2.12 0.00 -1.88 -3.47 119.26 113.96 1xho h ALA 54 Ca 0.00 -0.59 -0.04 0.00 0.00 0.00 0.00 54.91 54.28 1xho h ALA 54 Cb 1.05 -0.10 -0.14 0.00 0.00 0.00 0.00 17.79 18.60 1xho h ALA 54 CO 0.00 0.81 0.14 0.00 0.00 0.00 0.00 179.25 180.20 1xho s ALA 55 N -3.15 -1.47 -0.07 0.00 0.00 -1.26 -4.48 121.76 111.33 1xho s ALA 55 Ca 0.01 0.51 -0.30 0.00 0.00 0.00 0.00 51.96 52.19 1xho s ALA 55 Cb 0.10 0.68 -0.05 0.00 0.00 0.00 0.00 23.12 23.86 1xho s ALA 55 CO 0.76 -0.66 1.52 -0.06 0.00 0.00 0.00 175.76 177.31 1xho s PHE 56 N -3.27 2.33 0.60 0.00 0.40 -1.26 -4.93 117.98 111.84 1xho s PHE 56 Ca -0.01 0.49 0.30 0.00 -0.60 0.00 0.00 56.93 57.11 1xho s PHE 56 Cb -0.00 -3.78 1.72 0.00 0.51 0.00 0.00 43.02 41.47 1xho s PHE 56 CO -0.09 -3.10 2.13 -1.35 0.70 0.00 0.00 175.22 173.52 1xho h PRO 57 N 8.92 0.00 0.00 0.24 0.11 -1.98 -2.61 132.00 136.68 1xho h PRO 57 Ca -0.36 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.75 1xho h PRO 57 Cb 1.16 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.27 1xho h PRO 57 CO 0.95 0.00 0.00 0.00 -0.21 0.00 0.00 178.00 178.74 1xho h ALA 58 N 1.80 1.00 -0.95 -0.75 0.00 -1.97 -2.10 119.26 116.28 1xho h ALA 58 Ca 0.06 0.00 0.03 0.00 0.00 0.00 0.00 54.91 55.00 1xho h ALA 58 Cb 0.39 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.13 1xho h ALA 58 CO -0.00 0.00 0.63 0.82 0.00 0.00 0.00 179.25 180.70 1xho h ILE 59 N 0.00 1.18 -0.82 0.00 2.04 -1.88 -2.78 117.51 115.25 1xho h ILE 59 Ca 0.00 -0.42 0.03 0.00 1.00 0.00 0.00 64.86 65.47 1xho h ILE 59 Cb 0.07 -0.15 -0.05 0.00 -0.74 0.00 0.00 36.82 35.95 1xho h ILE 59 CO 0.00 0.22 0.52 0.00 0.00 0.00 0.00 178.15 178.90 1xho h ALA 60 N 1.43 1.07 -0.64 1.87 0.00 -1.60 -0.57 119.26 120.82 1xho h ALA 60 Ca 0.37 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 55.25 1xho h ALA 60 Cb -0.03 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 17.45 1xho h ALA 60 CO -0.11 0.35 0.39 0.00 0.00 0.00 0.00 179.25 179.88 1xho h ALA 61 N 1.34 0.82 -0.85 0.00 0.00 -1.64 -2.62 119.26 116.30 1xho h ALA 61 Ca 0.33 -0.07 -0.00 0.00 0.00 0.00 0.00 54.91 55.16 1xho h ALA 61 Cb 0.01 -0.26 -0.04 0.00 0.00 0.00 0.00 17.79 17.50 1xho h ALA 61 CO -0.11 0.29 0.52 0.00 0.00 0.00 0.00 179.25 179.95 1xho h ARG 62 N 0.87 1.15 -1.98 0.00 2.47 -1.22 -0.90 114.38 114.77 1xho h ARG 62 Ca 0.23 -0.10 0.00 0.00 -1.26 0.00 0.00 59.98 58.85 1xho h ARG 62 Cb -0.03 -0.24 0.00 0.00 -1.65 0.00 0.00 29.97 28.05 1xho h ARG 62 CO -0.04 0.80 0.00 0.09 0.56 0.00 0.00 179.97 181.38 1xho n ASN 63 N -4.44 0.90 -0.11 7.04 3.02 -0.26 -4.07 115.26 117.33 1xho n ASN 63 Ca 0.09 -1.14 0.01 0.00 -0.03 0.00 0.00 54.58 53.51 1xho n ASN 63 Cb 0.05 -0.19 0.01 0.00 -0.61 0.00 0.00 39.78 39.05 1xho n ASN 63 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1xho n GLY 65 N 1.78 -0.68 2.71 7.41 0.00 -1.19 -5.09 105.19 110.13 1xho n GLY 65 Ca 0.00 -0.08 -0.42 0.00 0.00 0.00 0.00 46.02 45.53 1xho n GLY 65 CO 0.00 0.00 0.00 0.79 0.00 0.00 0.00 173.32 174.11 1xho n TRP 66 N -0.19 2.97 1.17 1.61 8.01 -0.35 -4.61 117.44 126.05 1xho n TRP 66 Ca 0.01 -2.87 0.12 0.00 -1.31 0.00 0.00 57.50 53.45 1xho n TRP 66 Cb 0.50 -2.14 0.25 0.00 -2.01 0.00 0.00 31.31 27.91 1xho n TRP 66 CO 0.00 0.00 0.00 0.25 -1.01 0.00 0.00 177.69 176.93 1xho n THR 67 N 3.54 0.00 -0.35 -0.99 -2.24 -1.26 -3.93 114.28 109.05 1xho n THR 67 Ca 0.51 -0.21 0.06 0.00 -2.27 0.00 0.00 64.05 62.14 1xho n THR 67 Cb 0.34 0.76 0.18 0.00 -2.10 0.00 0.00 70.33 69.50 1xho n THR 67 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 1xho n SER 68 N -0.24 3.14 -4.64 3.42 7.64 -1.26 -5.02 113.62 116.66 1xho n SER 68 Ca 0.12 -2.22 -0.35 0.00 1.01 0.00 0.00 58.87 57.44 1xho n SER 68 Cb 0.40 -0.30 -0.10 0.00 -1.01 0.00 0.00 64.21 63.20 1xho n SER 68 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 1xho s THR 69 N -1.39 4.14 -0.05 0.44 2.01 -1.25 -5.07 115.64 114.47 1xho s THR 69 Ca 0.27 -0.31 -0.30 0.00 0.31 0.00 0.00 61.69 61.67 1xho s THR 69 Cb 0.17 -2.74 -0.06 0.00 0.01 0.00 0.00 72.50 69.88 1xho s THR 69 CO 0.14 0.59 1.65 0.00 -0.69 0.00 0.00 174.62 176.31 1xho s ALA 70 N -0.71 3.62 0.50 7.40 0.00 -1.26 -4.96 121.76 126.35 1xho s ALA 70 Ca 0.11 0.95 0.01 0.00 0.00 0.00 0.00 51.96 53.03 1xho s ALA 70 Cb -0.12 -3.74 -0.01 0.00 0.00 0.00 0.00 23.12 19.25 1xho s ALA 70 CO 0.02 -1.38 0.02 -0.51 0.00 0.00 0.00 175.76 173.92 1xho s LEU 71 N 3.95 2.22 -0.13 0.00 1.43 -1.26 -1.21 118.68 123.69 1xho s LEU 71 Ca 0.73 -1.68 -0.31 0.00 -1.03 0.00 0.00 54.13 51.84 1xho s LEU 71 Cb -0.33 -0.62 0.13 0.00 0.03 0.00 0.00 46.19 45.39 1xho s LEU 71 CO 0.30 -0.89 1.05 0.00 0.23 0.00 0.00 176.35 177.04 1xho s ASN 75 N -1.89 6.45 0.57 0.00 -0.87 -1.26 -5.00 114.94 112.94 1xho s ASN 75 Ca 0.05 0.49 -0.21 0.00 -1.57 0.00 0.00 52.86 51.62 1xho s ASN 75 Cb -0.01 -2.05 -0.04 0.00 -0.02 0.00 0.00 41.25 39.13 1xho s ASN 75 CO -0.05 0.12 1.34 -0.70 -2.57 0.00 0.00 177.10 175.25 1xho s GLU 76 N -2.45 3.03 0.15 -0.60 2.56 0.51 -4.75 118.70 117.15 1xho s GLU 76 Ca 0.37 2.18 -0.33 0.00 0.00 0.00 0.00 54.97 57.19 1xho s GLU 76 Cb -0.13 -2.17 -0.17 0.00 2.00 0.00 0.00 34.13 33.67 1xho s GLU 76 CO 0.24 -1.26 0.97 1.51 -0.56 0.00 0.00 175.26 176.16 1xho n ILE 77 N -1.21 1.04 -2.62 -3.70 3.06 -1.26 -4.70 119.36 109.96 1xho n ILE 77 Ca 0.11 -0.26 -0.41 0.00 -2.50 0.00 0.00 62.75 59.69 1xho n ILE 77 Cb 0.46 -0.44 -0.03 0.00 0.54 0.00 0.00 39.64 40.17 1xho n ILE 77 CO 0.00 0.00 0.00 -0.62 -2.50 0.00 0.00 176.55 173.43 1xho s ASP 78 N -0.29 6.31 -0.27 9.51 -1.08 -1.26 -4.95 116.67 124.63 1xho s ASP 78 Ca 0.74 -0.97 0.02 0.00 -0.52 0.00 0.00 52.55 51.82 1xho s ASP 78 Cb -0.96 -2.53 0.07 0.00 -1.46 0.00 0.00 42.92 38.04 1xho s ASP 78 CO 0.55 -1.62 -0.04 -0.69 0.52 0.00 0.00 175.17 173.89 1xho s VAL 79 N 5.04 1.89 0.44 1.11 1.01 -1.26 -5.12 120.40 123.52 1xho s VAL 79 Ca 0.37 -1.65 -0.24 0.00 0.00 0.00 0.00 61.98 60.46 1xho s VAL 79 Cb -0.06 -2.17 -0.10 0.00 0.00 0.00 0.00 36.38 34.05 1xho s VAL 79 CO 0.04 -0.24 1.02 -2.65 0.00 0.00 0.00 175.10 173.28 1xho n PRO 80 N 4.50 1.35 -0.63 2.72 -0.02 -1.26 -2.92 135.00 138.73 1xho n PRO 80 Ca -0.08 0.49 0.00 0.00 -2.02 0.00 0.00 63.50 61.88 1xho n PRO 80 Cb 0.43 -2.09 0.00 0.00 -0.02 0.00 0.00 33.50 31.82 1xho n PRO 80 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1xho n GLY 81 N 1.17 0.66 3.78 -1.23 0.00 -1.26 -5.06 105.19 103.24 1xho n GLY 81 Ca 0.10 -0.26 -0.26 0.00 0.00 0.00 0.00 46.02 45.59 1xho n GLY 81 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1xho s SER 82 N -2.24 4.43 0.23 1.61 1.04 -1.15 -5.08 113.70 112.55 1xho s SER 82 Ca 0.00 -1.20 -0.31 0.00 0.48 0.00 0.00 55.95 54.92 1xho s SER 82 Cb 0.00 -0.12 -0.11 0.00 0.10 0.00 0.00 66.02 65.89 1xho s SER 82 CO 0.00 -0.72 1.61 -0.22 0.98 0.00 0.00 173.24 174.88 1xho s LEU 83 N -3.99 4.36 0.00 2.42 2.96 -1.26 -5.02 118.68 118.15 1xho s LEU 83 Ca 0.34 2.82 0.08 0.00 -0.22 0.00 0.00 54.13 57.15 1xho s LEU 83 Cb 0.02 -3.61 0.08 0.00 0.50 0.00 0.00 46.19 43.18 1xho s LEU 83 CO 0.19 -0.88 0.66 -0.62 -1.32 0.00 0.00 176.35 174.38 1xho n GLU 84 N 3.11 0.64 -3.28 1.98 1.02 -1.26 -4.62 120.64 118.24 1xho n GLU 84 Ca 0.11 -3.16 -0.21 0.00 -0.02 0.00 0.00 57.16 53.88 1xho n GLU 84 Cb 0.37 -0.04 -0.01 0.00 -0.02 0.00 0.00 31.44 31.75 1xho n GLU 84 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 1xho n LYS 85 N -2.08 -3.07 -4.53 3.49 5.02 -1.26 -4.87 118.16 110.86 1xho n LYS 85 Ca 0.10 0.42 -0.33 0.00 -2.02 0.00 0.00 58.31 56.48 1xho n LYS 85 Cb 0.60 -5.10 -0.13 0.00 -0.02 0.00 0.00 35.03 30.38 1xho n LYS 85 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1xho s ILE 87 N 0.39 3.50 0.12 0.00 1.01 -0.49 -1.99 121.20 123.74 1xho s ILE 87 Ca -0.06 -0.50 0.11 0.00 0.00 0.00 0.00 60.65 60.19 1xho s ILE 87 Cb -0.15 -2.51 -0.04 0.00 0.01 0.00 0.00 42.46 39.78 1xho s ILE 87 CO 0.04 0.51 -0.27 -0.13 0.00 0.00 0.00 174.94 175.09 1xho s ARG 88 N 0.33 1.42 0.27 2.79 0.52 -0.39 -1.19 118.95 122.70 1xho s ARG 88 Ca -0.07 -1.32 0.02 0.00 -0.52 0.00 0.00 55.73 53.85 1xho s ARG 88 Cb -0.15 -1.88 -0.01 0.00 0.52 0.00 0.00 34.95 33.43 1xho s ARG 88 CO 0.04 0.45 0.09 0.28 0.02 0.00 0.00 175.30 176.18 1xho n VAL 89 N 1.00 0.00 -4.25 3.52 0.31 0.83 -1.03 118.33 118.71 1xho n VAL 89 Ca -0.18 -1.53 -0.20 0.00 -0.01 0.00 0.00 64.34 62.42 1xho n VAL 89 Cb 0.53 0.53 -0.16 0.00 -0.91 0.00 0.00 33.84 33.83 1xho n VAL 89 CO 0.00 0.00 0.00 -1.00 -1.32 0.00 0.00 176.83 174.51 1xho s HIS 92 N -2.50 0.81 0.03 3.52 3.76 -0.48 -0.72 115.29 119.70 1xho s HIS 92 Ca 0.12 -0.22 0.04 0.00 -0.15 0.00 0.00 55.06 54.85 1xho s HIS 92 Cb 0.01 -0.65 -0.02 0.00 1.11 0.00 0.00 32.58 33.03 1xho s HIS 92 CO 0.09 -0.15 -0.11 0.14 -0.85 0.00 0.00 174.74 173.86 1xho s VAL 93 N 0.59 0.85 -0.23 -0.90 -7.23 0.09 -0.24 120.40 113.34 1xho s VAL 93 Ca -0.08 -0.86 -0.26 0.00 -1.81 0.00 0.00 61.98 58.97 1xho s VAL 93 Cb -0.12 -0.79 -0.00 0.00 0.56 0.00 0.00 36.38 36.03 1xho s VAL 93 CO 0.01 -0.05 0.87 0.20 -0.31 0.00 0.00 175.10 175.82 1xho s ASN 94 N -1.02 6.91 0.03 4.85 0.01 0.54 -1.80 114.94 124.46 1xho s ASN 94 Ca -0.01 1.13 -0.17 0.00 -0.71 0.00 0.00 52.86 53.10 1xho s ASN 94 Cb -0.07 -2.46 0.03 0.00 0.41 0.00 0.00 41.25 39.16 1xho s ASN 94 CO 0.01 -0.53 0.38 0.28 -1.51 0.00 0.00 177.10 175.73 1xho s THR 95 N 2.81 0.06 -0.37 1.60 -1.32 -1.26 -4.74 115.64 112.41 1xho s THR 95 Ca 0.37 -0.48 0.23 0.00 -1.21 0.00 0.00 61.69 60.60 1xho s THR 95 Cb -0.15 -0.88 0.02 0.00 -1.51 0.00 0.00 72.50 69.98 1xho s THR 95 CO 0.08 -0.27 1.15 -2.24 -2.21 0.00 0.00 174.62 171.13 1xho h ASP 96 N 3.23 0.00 -3.77 8.08 2.03 -2.00 -3.39 116.42 120.60 1xho h ASP 96 Ca -0.31 -0.08 -0.54 0.00 -0.73 0.00 0.00 57.03 55.38 1xho h ASP 96 Cb 1.19 0.00 0.10 0.00 -0.83 0.00 0.00 39.33 39.79 1xho h ASP 96 CO 0.43 0.04 0.80 -0.54 -1.03 0.00 0.00 179.24 178.94 1xho s LYS 97 N -3.30 4.12 0.50 4.15 1.02 -1.26 -5.00 119.74 119.98 1xho s LYS 97 Ca 0.02 2.56 -0.14 0.00 0.02 0.00 0.00 55.97 58.43 1xho s LYS 97 Cb 0.11 -2.99 -0.07 0.00 -0.52 0.00 0.00 37.83 34.36 1xho s LYS 97 CO 0.77 -0.55 0.94 -0.51 -0.92 0.00 0.00 175.35 175.08 1xho s ASP 98 N 0.02 6.55 0.29 2.83 1.01 -1.26 -4.93 116.67 121.18 1xho s ASP 98 Ca 0.55 1.45 -0.02 0.00 0.71 0.00 0.00 52.55 55.24 1xho s ASP 98 Cb -0.47 -2.46 0.62 0.00 1.01 0.00 0.00 42.92 41.63 1xho s ASP 98 CO 0.59 -0.58 1.59 0.50 0.21 0.00 0.00 175.17 177.48 1xho h LYS 99 N 0.85 0.05 0.00 8.23 3.64 -1.97 0.21 116.57 127.57 1xho h LYS 99 Ca -0.47 -0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 58.91 1xho h LYS 99 Cb 1.19 -0.01 -0.00 0.00 -0.41 0.00 0.00 32.23 33.00 1xho h LYS 99 CO 0.62 0.03 -0.00 0.87 -2.27 0.00 0.00 179.45 178.70 1xho h LYS 100 N 0.05 0.00 -0.09 1.90 1.57 -2.03 -2.49 116.57 115.48 1xho h LYS 100 Ca 0.53 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.31 1xho h LYS 100 Cb 1.02 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.33 1xho h LYS 100 CO -0.84 0.00 0.00 -0.25 -0.57 0.00 0.00 179.45 177.79 1xho n ASP 101 N -3.11 2.62 -4.72 0.86 8.00 0.72 -4.90 116.55 116.02 1xho n ASP 101 Ca -0.02 -1.86 -0.42 0.00 0.71 0.00 0.00 54.79 53.20 1xho n ASP 101 Cb 0.14 -0.05 -0.03 0.00 -0.02 0.00 0.00 41.12 41.17 1xho n ASP 101 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 1xho s ILE 102 N -1.91 3.37 -0.34 0.53 -1.09 -0.94 -4.94 121.20 115.88 1xho s ILE 102 Ca 0.32 1.00 -0.11 0.00 -2.23 0.00 0.00 60.65 59.64 1xho s ILE 102 Cb 0.20 -3.64 -0.00 0.00 -1.58 0.00 0.00 42.46 37.44 1xho s ILE 102 CO 0.31 0.09 0.19 -1.59 -1.23 0.00 0.00 174.94 172.71 1xho s LYS 103 N 0.91 3.24 0.20 2.79 -2.85 -1.26 -5.09 119.74 117.68 1xho s LYS 103 Ca 0.63 -0.80 -0.18 0.00 -1.00 0.00 0.00 55.97 54.62 1xho s LYS 103 Cb -0.36 -3.69 -0.08 0.00 -2.06 0.00 0.00 37.83 31.65 1xho s LYS 103 CO 0.31 -0.51 0.67 -1.01 0.10 0.00 0.00 175.35 174.92 1xho s HIS 104 N 1.63 3.64 -0.14 1.78 3.76 -1.26 -4.84 115.29 119.86 1xho s HIS 104 Ca 0.04 1.29 0.01 0.00 -0.15 0.00 0.00 55.06 56.26 1xho s HIS 104 Cb -0.18 -2.55 0.02 0.00 1.11 0.00 0.00 32.58 30.98 1xho s HIS 104 CO 0.08 0.37 -0.17 0.08 -0.85 0.00 0.00 174.74 174.24 1xho s VAL 105 N -1.50 1.75 -0.15 -0.90 1.01 -0.87 -5.03 120.40 114.71 1xho s VAL 105 Ca 0.41 -0.77 0.00 0.00 0.00 0.00 0.00 61.98 61.62 1xho s VAL 105 Cb -0.16 -1.59 0.02 0.00 0.00 0.00 0.00 36.38 34.65 1xho s VAL 105 CO 0.20 0.49 -0.14 -0.31 0.00 0.00 0.00 175.10 175.34 1xho s TYR 106 N 1.13 2.15 0.20 5.22 2.02 -1.26 -0.95 117.35 125.86 1xho s TYR 106 Ca -0.02 -1.20 0.10 0.00 -0.37 0.00 0.00 57.07 55.58 1xho s TYR 106 Cb -0.14 -1.58 -0.04 0.00 -0.40 0.00 0.00 41.96 39.79 1xho s TYR 106 CO -0.06 -0.66 -0.20 -0.51 -1.57 0.00 0.00 175.55 172.55 1xho s LEU 107 N 1.48 2.49 0.00 -1.29 1.43 0.69 -4.53 118.68 118.94 1xho s LEU 107 Ca 0.05 -0.92 0.00 0.00 -1.03 0.00 0.00 54.13 52.23 1xho s LEU 107 Cb -0.13 -0.97 0.00 0.00 0.03 0.00 0.00 46.19 45.12 1xho s LEU 107 CO -0.10 0.01 0.00 0.59 0.23 0.00 0.00 176.35 177.08 1xho n ASN 108 N -0.00 0.00 0.00 2.29 3.02 -1.26 -0.69 115.26 118.62 1xho n ASN 108 Ca -0.10 0.00 0.08 0.00 -0.03 0.00 0.00 54.58 54.53 1xho n ASN 108 Cb 0.58 0.00 0.38 0.00 -0.61 0.00 0.00 39.78 40.13 1xho n ASN 108 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1xho n GLY 109 N 0.00 -1.04 0.01 7.41 0.00 -1.26 -3.17 105.19 107.13 1xho n GLY 109 Ca 0.00 -0.06 0.14 0.00 0.00 0.00 0.00 46.02 46.10 1xho n GLY 109 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xho n ALA 110 N -1.46 2.53 0.08 4.61 0.00 0.13 -3.42 120.51 122.97 1xho n ALA 110 Ca 0.05 -0.15 0.07 0.00 0.00 0.00 0.00 53.44 53.41 1xho n ALA 110 Cb 0.19 -1.43 0.52 0.00 0.00 0.00 0.00 19.45 18.72 1xho n ALA 110 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 1xho h LYS 111 N 0.06 0.32 -1.11 0.00 1.57 -1.62 -1.26 116.57 114.53 1xho h LYS 111 Ca 0.00 -0.02 0.31 0.00 -1.87 0.00 0.00 60.65 59.07 1xho h LYS 111 Cb 0.41 -0.07 -0.11 0.00 0.08 0.00 0.00 32.23 32.54 1xho h LYS 111 CO 0.00 0.21 0.71 0.28 -0.57 0.00 0.00 179.45 180.08 1xho h VAL 112 N 0.33 0.41 0.00 0.50 2.07 -1.84 -3.50 116.25 114.22 1xho h VAL 112 Ca 0.12 -0.11 0.00 0.00 0.82 0.00 0.00 66.70 67.53 1xho h VAL 112 Cb 0.09 0.07 0.00 0.00 -1.52 0.00 0.00 31.29 29.93 1xho h VAL 112 CO -0.03 0.06 0.00 0.18 0.02 0.00 0.00 177.57 177.80