#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1hga s HIS 2 N 0.00 3.50 0.00 6.34 3.76 -1.26 -4.74 115.29 122.89 1hga s HIS 2 Ca 0.00 -2.11 -0.01 0.00 -0.15 0.00 0.00 55.06 52.79 1hga s HIS 2 Cb 0.00 -3.51 -0.04 0.00 1.11 0.00 0.00 32.58 30.15 1hga s HIS 2 CO 0.00 -0.95 0.10 -0.51 -0.85 0.00 0.00 174.74 172.53 1hga s LEU 3 N 0.71 4.00 1.13 0.89 1.02 -1.26 -5.09 118.68 120.07 1hga s LEU 3 Ca 0.11 0.18 -0.14 0.00 0.02 0.00 0.00 54.13 54.30 1hga s LEU 3 Cb -0.21 -2.38 0.26 0.00 0.02 0.00 0.00 46.19 43.88 1hga s LEU 3 CO -0.03 0.26 1.05 -0.89 0.02 0.00 0.00 176.35 176.76 1hga s THR 4 N -1.25 1.90 -0.71 5.49 2.01 -1.26 -4.74 115.64 117.08 1hga s THR 4 Ca 0.25 0.00 0.24 0.00 0.31 0.00 0.00 61.69 62.48 1hga s THR 4 Cb -0.12 -2.29 -0.02 0.00 0.01 0.00 0.00 72.50 70.07 1hga s THR 4 CO 0.16 0.00 1.23 -0.81 -0.69 0.00 0.00 174.62 174.51 1hga n PRO 5 N -4.68 0.22 0.04 4.92 -0.04 -1.26 -0.68 135.00 133.52 1hga n PRO 5 Ca 0.05 0.03 0.02 0.00 -0.04 0.00 0.00 63.50 63.57 1hga n PRO 5 Cb 0.57 -1.61 -0.07 0.00 -0.04 0.00 0.00 33.50 32.35 1hga n PRO 5 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 1hga n GLU 6 N -1.92 0.62 0.16 0.54 4.71 -1.26 -1.34 120.64 122.16 1hga n GLU 6 Ca 0.03 0.19 -0.11 0.00 -0.01 0.00 0.00 57.16 57.27 1hga n GLU 6 Cb 0.41 -1.80 -0.06 0.00 -1.01 0.00 0.00 31.44 28.98 1hga n GLU 6 CO 0.00 0.00 0.00 0.93 0.09 0.00 0.00 177.13 178.15 1hga h GLU 7 N 0.00 -0.45 0.00 3.49 5.08 -1.87 0.80 114.58 121.62 1hga h GLU 7 Ca -0.13 0.03 -0.01 0.00 -1.00 0.00 0.00 59.36 58.24 1hga h GLU 7 Cb 1.47 0.10 -0.00 0.00 0.50 0.00 0.00 28.75 30.82 1hga h GLU 7 CO 0.04 -0.15 -0.07 1.57 -1.00 0.00 0.00 179.01 179.39 1hga h LYS 8 N -0.99 0.00 -0.23 2.33 2.10 -1.02 0.26 116.57 119.03 1hga h LYS 8 Ca -0.05 0.00 -0.13 0.00 -2.00 0.00 0.00 60.65 58.47 1hga h LYS 8 Cb 0.51 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.83 1hga h LYS 8 CO 0.08 0.07 -0.41 0.66 -2.00 0.00 0.00 179.45 177.85 1hga h SER 9 N 0.00 0.57 -0.27 7.07 4.64 -1.10 -2.74 113.55 121.72 1hga h SER 9 Ca -0.00 -0.25 -0.09 0.00 -0.47 0.00 0.00 61.79 60.98 1hga h SER 9 Cb 0.13 -0.16 -0.01 0.00 -0.31 0.00 0.00 62.40 62.05 1hga h SER 9 CO 0.01 0.91 -0.17 0.00 -0.87 0.00 0.00 176.83 176.71 1hga h ALA 10 N 1.12 0.38 0.48 5.18 0.00 0.15 -0.76 119.26 125.80 1hga h ALA 10 Ca 0.04 -0.34 -0.01 0.00 0.00 0.00 0.00 54.91 54.59 1hga h ALA 10 Cb 0.90 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.59 1hga h ALA 10 CO 0.08 0.29 -0.45 0.28 0.00 0.00 0.00 179.25 179.45 1hga h VAL 11 N 0.31 0.11 -0.95 0.00 2.07 -0.57 -2.90 116.25 114.32 1hga h VAL 11 Ca 0.05 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.61 1hga h VAL 11 Cb 0.71 0.11 -0.06 0.00 -1.52 0.00 0.00 31.29 30.53 1hga h VAL 11 CO 0.05 0.00 0.62 0.74 0.02 0.00 0.00 177.57 179.00 1hga h THR 12 N -0.93 1.17 -0.24 2.57 2.02 -1.56 -0.37 112.91 115.56 1hga h THR 12 Ca -0.05 -0.41 -0.00 0.00 0.77 0.00 0.00 66.41 66.71 1hga h THR 12 Cb 0.81 -0.15 -0.01 0.00 -1.74 0.00 0.00 68.15 67.06 1hga h THR 12 CO -0.05 0.22 0.14 0.00 0.37 0.00 0.00 175.52 176.20 1hga h ALA 13 N 1.39 0.31 -0.07 6.16 0.00 -1.06 -2.78 119.26 123.21 1hga h ALA 13 Ca 0.38 -0.05 -0.07 0.00 0.00 0.00 0.00 54.91 55.16 1hga h ALA 13 Cb -0.00 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.69 1hga h ALA 13 CO -0.12 -0.17 -0.23 1.25 0.00 0.00 0.00 179.25 179.98 1hga h LEU 14 N 0.29 0.33 -1.94 0.00 5.85 -1.41 -3.10 115.31 115.33 1hga h LEU 14 Ca 0.09 -0.61 0.05 0.00 0.84 0.00 0.00 57.88 58.24 1hga h LEU 14 Cb 0.04 -0.10 -0.01 0.00 0.37 0.00 0.00 40.66 40.97 1hga h LEU 14 CO -0.01 0.89 0.40 -0.25 -0.34 0.00 0.00 178.44 179.12 1hga h TRP 15 N -0.21 0.00 0.00 1.25 2.91 -1.06 0.26 115.95 119.09 1hga h TRP 15 Ca -0.01 0.00 -0.04 0.00 1.13 0.00 0.00 58.89 59.97 1hga h TRP 15 Cb 0.86 0.00 -0.01 0.00 -0.51 0.00 0.00 29.16 29.50 1hga h TRP 15 CO 0.12 0.00 -0.19 0.78 -1.03 0.00 0.00 178.44 178.12 1hga h GLY 16 N 0.00 0.00 -0.41 2.65 0.00 -1.40 -2.95 103.07 100.96 1hga h GLY 16 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.41 1hga h GLY 16 CO -0.00 0.00 -0.44 0.28 0.00 0.00 0.00 176.54 176.38 1hga n LYS 17 N -3.39 0.94 -3.13 4.80 5.02 0.89 -4.95 118.16 118.34 1hga n LYS 17 Ca -0.00 -0.71 -0.36 0.00 -2.02 0.00 0.00 58.31 55.23 1hga n LYS 17 Cb 0.39 -1.49 -0.06 0.00 -0.02 0.00 0.00 35.03 33.86 1hga n LYS 17 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 1hga s VAL 18 N -2.54 4.61 -0.60 -0.18 -7.23 -1.12 -5.02 120.40 108.31 1hga s VAL 18 Ca 0.20 1.20 -0.20 0.00 -1.81 0.00 0.00 61.98 61.36 1hga s VAL 18 Cb 0.18 -3.81 0.09 0.00 0.56 0.00 0.00 36.38 33.40 1hga s VAL 18 CO 0.58 0.16 0.78 0.21 -0.31 0.00 0.00 175.10 176.52 1hga s ASN 19 N -1.74 6.19 0.31 4.85 3.84 -1.26 -4.94 114.94 122.19 1hga s ASN 19 Ca 0.44 -1.25 0.00 0.00 0.21 0.00 0.00 52.86 52.26 1hga s ASN 19 Cb -0.16 -2.34 0.52 0.00 -0.55 0.00 0.00 41.25 38.72 1hga s ASN 19 CO 0.20 -1.19 1.92 0.58 -2.79 0.00 0.00 177.10 175.82 1hga h VAL 20 N 5.94 1.20 -0.05 -5.21 2.07 -1.95 0.12 116.25 118.35 1hga h VAL 20 Ca -0.29 -0.55 0.02 0.00 0.82 0.00 0.00 66.70 66.71 1hga h VAL 20 Cb 1.08 0.43 -0.03 0.00 -1.52 0.00 0.00 31.29 31.25 1hga h VAL 20 CO 1.11 0.23 -0.10 0.44 0.02 0.00 0.00 177.57 179.27 1hga h ASP 21 N 0.84 -0.30 1.28 0.57 5.19 -1.92 -0.03 116.42 122.07 1hga h ASP 21 Ca 0.21 0.05 -0.01 0.00 -0.62 0.00 0.00 57.03 56.66 1hga h ASP 21 Cb 0.08 0.14 -0.00 0.00 0.18 0.00 0.00 39.33 39.73 1hga h ASP 21 CO -0.03 -0.14 -0.72 1.05 -3.12 0.00 0.00 179.24 176.28 1hga h GLU 22 N -0.14 0.00 0.15 3.56 4.11 -1.91 -3.02 114.58 117.33 1hga h GLU 22 Ca 0.06 0.00 -0.29 0.00 0.07 0.00 0.00 59.36 59.20 1hga h GLU 22 Cb 0.22 0.00 0.02 0.00 0.50 0.00 0.00 28.75 29.49 1hga h GLU 22 CO -0.14 0.03 -1.28 0.28 0.07 0.00 0.00 179.01 177.97 1hga h VAL 23 N 0.00 1.41 0.05 -1.06 2.07 -0.69 -2.64 116.25 115.38 1hga h VAL 23 Ca -0.01 -2.84 -0.00 0.00 0.82 0.00 0.00 66.70 64.67 1hga h VAL 23 Cb 1.04 2.90 0.00 0.00 -1.52 0.00 0.00 31.29 33.71 1hga h VAL 23 CO 0.00 0.84 -0.02 1.23 0.02 0.00 0.00 177.57 179.64 1hga h GLY 24 N 1.02 -0.07 1.43 2.17 0.00 -1.09 0.83 103.07 107.35 1hga h GLY 24 Ca -0.17 0.02 -0.01 0.00 0.00 0.00 0.00 47.33 47.18 1hga h GLY 24 CO 0.23 -0.02 0.31 -1.33 0.00 0.00 0.00 176.54 175.72 1hga h GLY 25 N -0.07 0.81 0.78 4.60 0.00 -1.60 -1.07 103.07 106.52 1hga h GLY 25 Ca -0.01 -0.34 -0.10 0.00 0.00 0.00 0.00 47.33 46.88 1hga h GLY 25 CO 0.01 0.33 -0.31 -2.09 0.00 0.00 0.00 176.54 174.48 1hga h GLU 26 N 0.77 0.43 -0.20 4.80 4.57 -1.17 -1.65 114.58 122.12 1hga h GLU 26 Ca 0.20 -0.30 -0.10 0.00 -1.18 0.00 0.00 59.36 57.98 1hga h GLU 26 Cb 0.01 0.05 -0.00 0.00 -0.16 0.00 0.00 28.75 28.65 1hga h GLU 26 CO -0.03 0.91 -0.27 0.00 -1.18 0.00 0.00 179.01 178.44 1hga h ALA 27 N 0.52 0.30 -0.33 2.92 0.00 -0.76 -0.92 119.26 120.98 1hga h ALA 27 Ca -0.00 -0.39 -0.03 0.00 0.00 0.00 0.00 54.91 54.49 1hga h ALA 27 Cb 0.92 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.64 1hga h ALA 27 CO 0.07 0.29 0.09 1.25 0.00 0.00 0.00 179.25 180.95 1hga h LEU 28 N 0.20 0.50 -0.28 0.00 5.85 -1.28 -1.39 115.31 118.91 1hga h LEU 28 Ca 0.02 -0.22 0.00 0.00 0.84 0.00 0.00 57.88 58.52 1hga h LEU 28 Cb 0.84 -0.13 -0.01 0.00 0.37 0.00 0.00 40.66 41.72 1hga h LEU 28 CO 0.06 0.59 0.18 1.23 -0.34 0.00 0.00 178.44 180.16 1hga h GLY 29 N 0.39 0.40 1.51 3.75 0.00 -1.34 -2.40 103.07 105.37 1hga h GLY 29 Ca 0.11 -0.15 -0.03 0.00 0.00 0.00 0.00 47.33 47.26 1hga h GLY 29 CO -0.00 0.15 0.17 3.21 0.00 0.00 0.00 176.54 180.07 1hga h ARG 30 N 0.37 0.64 -0.30 4.80 3.08 -1.04 -1.67 114.38 120.25 1hga h ARG 30 Ca 0.10 -0.09 0.02 0.00 0.07 0.00 0.00 59.98 60.08 1hga h ARG 30 Cb -0.02 -0.12 -0.02 0.00 0.08 0.00 0.00 29.97 29.89 1hga h ARG 30 CO -0.02 0.53 0.16 1.25 -1.07 0.00 0.00 179.97 180.82 1hga h LEU 31 N 0.63 0.24 -1.32 3.04 5.85 -0.79 -0.52 115.31 122.44 1hga h LEU 31 Ca 0.15 0.01 -0.06 0.00 0.84 0.00 0.00 57.88 58.82 1hga h LEU 31 Cb 0.14 -0.04 -0.01 0.00 0.37 0.00 0.00 40.66 41.12 1hga h LEU 31 CO -0.01 0.18 -0.24 -0.07 -0.34 0.00 0.00 178.44 177.95 1hga h LEU 32 N 0.32 0.15 0.03 2.25 4.07 -0.97 -1.56 115.31 119.61 1hga h LEU 32 Ca 0.12 -0.04 -0.06 0.00 0.08 0.00 0.00 57.88 57.99 1hga h LEU 32 Cb 0.03 -0.04 0.01 0.00 1.08 0.00 0.00 40.66 41.73 1hga h LEU 32 CO -0.07 0.40 -0.24 0.58 -1.08 0.00 0.00 178.44 178.03 1hga h VAL 33 N 0.14 1.68 0.03 1.22 2.07 -1.00 -3.24 116.25 117.15 1hga h VAL 33 Ca 0.02 -2.30 -0.22 0.00 0.82 0.00 0.00 66.70 65.03 1hga h VAL 33 Cb 0.51 3.22 -0.02 0.00 -1.52 0.00 0.00 31.29 33.48 1hga h VAL 33 CO 0.04 0.62 -1.02 0.58 0.02 0.00 0.00 177.57 177.80 1hga h VAL 34 N -0.75 1.64 -2.38 2.57 2.07 -1.10 -3.37 116.25 114.93 1hga h VAL 34 Ca -0.04 -3.20 -0.59 0.00 0.82 0.00 0.00 66.70 63.68 1hga h VAL 34 Cb 1.14 2.80 -0.41 0.00 -1.52 0.00 0.00 31.29 33.30 1hga h VAL 34 CO 0.05 0.92 -0.75 -1.22 0.02 0.00 0.00 177.57 176.58 1hga n TYR 35 N -3.44 2.09 0.27 1.57 4.01 -0.59 -4.98 117.16 116.08 1hga n TYR 35 Ca -0.02 -3.95 0.18 0.00 -0.16 0.00 0.00 57.90 53.94 1hga n TYR 35 Cb 0.93 -0.42 0.94 0.00 -0.31 0.00 0.00 39.34 40.47 1hga n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1hga h PRO 36 N 4.59 0.00 0.00 -0.72 0.13 -1.73 -0.09 132.00 134.18 1hga h PRO 36 Ca 0.17 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.29 1hga h PRO 36 Cb 0.76 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.89 1hga h PRO 36 CO 0.67 0.00 -0.05 0.11 -0.23 0.00 0.00 178.00 178.49 1hga h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.91 -0.18 115.95 115.51 1hga h TRP 37 Ca 0.04 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.02 1hga h TRP 37 Cb 0.36 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.60 1hga h TRP 37 CO 0.00 0.05 0.00 1.79 0.09 0.00 0.00 178.44 180.37 1hga h THR 38 N 0.00 0.00 0.00 0.12 1.35 -1.32 -2.36 112.91 110.70 1hga h THR 38 Ca -0.00 -0.27 0.00 0.00 -0.55 0.00 0.00 66.41 65.59 1hga h THR 38 Cb 0.39 1.08 0.00 0.00 -1.73 0.00 0.00 68.15 67.89 1hga h THR 38 CO 0.01 0.00 0.00 0.00 -0.25 0.00 0.00 175.52 175.28 1hga n GLN 39 N -2.58 0.13 0.08 4.72 6.02 -0.08 -3.16 117.38 122.51 1hga n GLN 39 Ca 0.01 0.47 0.21 0.00 -0.01 0.00 0.00 57.00 57.67 1hga n GLN 39 Cb 0.22 -1.80 0.71 0.00 1.02 0.00 0.00 30.24 30.39 1hga n GLN 39 CO 0.00 0.00 0.00 0.07 -1.01 0.00 0.00 177.06 176.12 1hga h ARG 40 N 0.00 0.00 -0.01 -1.09 0.11 -1.63 0.21 114.38 111.97 1hga h ARG 40 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 1hga h ARG 40 Cb 0.20 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.28 1hga h ARG 40 CO 0.00 0.00 -0.25 1.19 0.10 0.00 0.00 179.97 181.01 1hga n PHE 41 N -3.60 0.00 -2.14 4.08 3.72 -1.19 -4.51 117.46 113.83 1hga n PHE 41 Ca 0.08 0.00 -0.18 0.00 -0.05 0.00 0.00 57.45 57.31 1hga n PHE 41 Cb 0.70 -0.07 0.04 0.00 -0.94 0.00 0.00 39.48 39.21 1hga n PHE 41 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 1hga n PHE 42 N -0.31 2.28 0.14 1.38 3.72 0.73 -4.83 117.46 120.57 1hga n PHE 42 Ca 0.13 -2.13 0.05 0.00 -0.05 0.00 0.00 57.45 55.45 1hga n PHE 42 Cb 0.39 -0.31 0.50 0.00 -0.94 0.00 0.00 39.48 39.12 1hga n PHE 42 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 176.76 177.64 1hga h GLU 43 N 2.16 0.24 0.00 -1.08 5.08 -1.79 -1.30 114.58 117.88 1hga h GLU 43 Ca 0.25 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.59 1hga h GLU 43 Cb 1.46 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 30.67 1hga h GLU 43 CO 0.60 0.21 0.00 -1.13 -1.00 0.00 0.00 179.01 177.70 1hga n SER 44 N -4.45 0.00 0.03 1.42 3.41 -1.26 -3.24 113.62 109.53 1hga n SER 44 Ca -0.00 -0.29 0.13 0.00 -0.26 0.00 0.00 58.87 58.45 1hga n SER 44 Cb 0.12 -0.22 0.42 0.00 -0.26 0.00 0.00 64.21 64.28 1hga n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1hga n PHE 45 N -1.22 0.27 -1.56 7.33 3.01 -0.49 -5.05 117.46 119.76 1hga n PHE 45 Ca 0.15 0.08 0.00 0.00 1.01 0.00 0.00 57.45 58.69 1hga n PHE 45 Cb 0.19 -0.55 0.00 0.00 -0.01 0.00 0.00 39.48 39.11 1hga n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1hga n GLY 46 N 1.44 0.77 3.66 1.37 0.00 -1.20 -4.79 105.19 106.43 1hga n GLY 46 Ca 0.06 -1.31 -0.42 0.00 0.00 0.00 0.00 46.02 44.34 1hga n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1hga s ASP 47 N -4.00 6.71 -0.01 1.61 2.15 -1.26 -4.84 116.67 117.03 1hga s ASP 47 Ca 0.00 2.08 0.01 0.00 0.43 0.00 0.00 52.55 55.07 1hga s ASP 47 Cb 0.00 -2.53 0.02 0.00 -0.30 0.00 0.00 42.92 40.10 1hga s ASP 47 CO 0.00 -0.91 0.96 0.18 -0.17 0.00 0.00 175.17 175.23 1hga n LEU 48 N 7.10 0.16 0.27 -1.34 4.77 -1.26 -4.11 117.00 122.57 1hga n LEU 48 Ca 0.17 -1.03 0.17 0.00 -0.03 0.00 0.00 56.01 55.29 1hga n LEU 48 Cb 0.43 -0.03 0.72 0.00 -2.33 0.00 0.00 43.42 42.22 1hga n LEU 48 CO 0.61 0.25 1.00 0.77 -1.33 0.00 0.00 177.39 178.69 1hga h SER 49 N 0.00 0.00 -5.08 -1.43 4.64 -1.92 -3.43 113.55 106.33 1hga h SER 49 Ca 0.00 0.00 -0.15 0.00 -0.47 0.00 0.00 61.79 61.17 1hga h SER 49 Cb 1.33 0.00 -0.16 0.00 -0.31 0.00 0.00 62.40 63.26 1hga h SER 49 CO 0.00 0.00 -0.69 0.42 -0.87 0.00 0.00 176.83 175.69 1hga s THR 50 N -3.67 0.29 0.26 2.95 -4.23 -1.26 -5.01 115.64 104.97 1hga s THR 50 Ca 0.01 -1.66 -0.01 0.00 -1.18 0.00 0.00 61.69 58.85 1hga s THR 50 Cb 0.09 -1.31 0.24 0.00 1.34 0.00 0.00 72.50 72.86 1hga s THR 50 CO 0.51 -0.88 1.77 -0.65 -0.54 0.00 0.00 174.62 174.83 1hga h PRO 51 N 3.41 0.62 0.00 3.99 0.11 -1.98 0.29 132.00 138.44 1hga h PRO 51 Ca -0.34 -0.04 -0.14 0.00 0.11 0.00 0.00 66.00 65.59 1hga h PRO 51 Cb 1.16 -0.14 -0.02 0.00 0.11 0.00 0.00 31.00 32.11 1hga h PRO 51 CO 0.61 0.41 -0.68 -0.44 -0.21 0.00 0.00 178.00 177.69 1hga h ASP 52 N 0.64 0.00 -0.60 -2.05 3.32 -1.97 0.59 116.42 116.34 1hga h ASP 52 Ca 0.46 0.00 -0.08 0.00 0.02 0.00 0.00 57.03 57.43 1hga h ASP 52 Cb 0.64 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.17 1hga h ASP 52 CO -0.36 0.68 0.07 0.00 -1.72 0.00 0.00 179.24 177.91 1hga h ALA 53 N 1.32 0.80 0.60 3.45 0.00 -1.11 -1.90 119.26 122.42 1hga h ALA 53 Ca -0.01 -0.27 -0.03 0.00 0.00 0.00 0.00 54.91 54.60 1hga h ALA 53 Cb 1.23 -0.22 0.01 0.00 0.00 0.00 0.00 17.79 18.80 1hga h ALA 53 CO 0.09 0.58 -0.29 0.28 0.00 0.00 0.00 179.25 179.91 1hga h VAL 54 N 0.91 0.00 -0.86 0.00 2.07 -0.39 -2.72 116.25 115.25 1hga h VAL 54 Ca 0.18 -0.38 0.04 0.00 0.82 0.00 0.00 66.70 67.36 1hga h VAL 54 Cb 0.47 0.00 -0.05 0.00 -1.52 0.00 0.00 31.29 30.18 1hga h VAL 54 CO 0.02 0.00 0.57 0.24 0.02 0.00 0.00 177.57 178.41 1hga h MET 55 N -1.19 1.02 -0.02 1.57 2.07 -0.93 -2.84 114.93 114.61 1hga h MET 55 Ca -0.08 -0.06 0.00 0.00 -2.07 0.00 0.00 59.70 57.49 1hga h MET 55 Cb 0.62 -0.23 0.00 0.00 -1.87 0.00 0.00 31.60 30.12 1hga h MET 55 CO 0.13 0.67 -0.17 0.41 1.07 0.00 0.00 176.91 179.03 1hga n GLY 56 N -1.40 -0.00 3.68 8.32 0.00 -0.72 -4.75 105.19 110.32 1hga n GLY 56 Ca 0.12 -0.51 -0.42 0.00 0.00 0.00 0.00 46.02 45.20 1hga n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1hga s ASN 57 N -2.25 6.71 0.55 1.61 3.84 -1.03 -4.88 114.94 119.50 1hga s ASN 57 Ca 0.28 2.27 0.28 0.00 0.21 0.00 0.00 52.86 55.91 1hga s ASN 57 Cb 0.20 -2.55 1.61 0.00 -0.55 0.00 0.00 41.25 39.95 1hga s ASN 57 CO 0.43 -0.84 2.15 1.55 -2.79 0.00 0.00 177.10 177.60 1hga h PRO 58 N 8.56 0.00 0.14 0.43 0.13 -1.90 0.32 132.00 139.68 1hga h PRO 58 Ca -0.40 0.00 -0.29 0.00 -0.87 0.00 0.00 66.00 64.45 1hga h PRO 58 Cb 1.18 0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.33 1hga h PRO 58 CO 0.93 0.07 -1.26 0.87 -0.23 0.00 0.00 178.00 178.38 1hga h LYS 59 N 0.00 0.42 0.11 0.86 1.79 -1.89 -0.90 116.57 116.95 1hga h LYS 59 Ca -0.00 -0.64 -0.01 0.00 -2.18 0.00 0.00 60.65 57.83 1hga h LYS 59 Cb 0.20 0.23 0.00 0.00 -1.58 0.00 0.00 32.23 31.08 1hga h LYS 59 CO 0.01 1.29 -0.06 0.28 -1.08 0.00 0.00 179.45 179.89 1hga h VAL 60 N 0.15 1.00 -0.25 0.50 2.07 -1.69 0.65 116.25 118.68 1hga h VAL 60 Ca -0.17 -0.43 0.04 0.00 0.82 0.00 0.00 66.70 66.96 1hga h VAL 60 Cb 1.96 1.27 -0.03 0.00 -1.52 0.00 0.00 31.29 32.96 1hga h VAL 60 CO 0.22 0.10 0.03 0.11 0.02 0.00 0.00 177.57 178.06 1hga h LYS 61 N -0.35 0.11 -0.30 1.57 1.57 -1.00 -0.75 116.57 117.42 1hga h LYS 61 Ca -0.02 -0.01 -0.06 0.00 -1.87 0.00 0.00 60.65 58.70 1hga h LYS 61 Cb 0.29 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.56 1hga h LYS 61 CO 0.03 0.08 -0.07 0.00 -0.57 0.00 0.00 179.45 178.91 1hga h ALA 62 N 1.19 1.33 -0.17 3.86 0.00 -1.11 -2.89 119.26 121.47 1hga h ALA 62 Ca 0.12 -0.23 -0.16 0.00 0.00 0.00 0.00 54.91 54.63 1hga h ALA 62 Cb 0.13 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1hga h ALA 62 CO -0.17 0.45 -0.53 1.25 0.00 0.00 0.00 179.25 180.26 1hga h HIS 63 N 0.45 0.86 -0.96 0.00 -0.00 -0.38 -3.17 115.15 111.96 1hga h HIS 63 Ca 0.09 -0.35 0.13 0.00 -0.00 0.00 0.00 60.37 60.24 1hga h HIS 63 Cb 0.41 -0.15 -0.09 0.00 -0.00 0.00 0.00 27.41 27.59 1hga h HIS 63 CO 0.01 1.14 0.58 0.78 -0.00 0.00 0.00 177.93 180.44 1hga h GLY 64 N 0.34 1.58 1.33 5.26 0.00 -1.00 -0.36 103.07 110.21 1hga h GLY 64 Ca -0.02 -0.37 0.01 0.00 0.00 0.00 0.00 47.33 46.94 1hga h GLY 64 CO 0.11 0.09 0.45 0.50 0.00 0.00 0.00 176.54 177.69 1hga h LYS 65 N 0.88 0.90 0.03 4.80 1.57 -1.50 -1.56 116.57 121.69 1hga h LYS 65 Ca 0.49 -0.06 -0.24 0.00 -1.87 0.00 0.00 60.65 58.98 1hga h LYS 65 Cb 0.56 -0.20 0.02 0.00 0.08 0.00 0.00 32.23 32.69 1hga h LYS 65 CO -0.29 0.60 -0.94 0.87 -0.57 0.00 0.00 179.45 179.12 1hga h LYS 66 N 0.92 0.59 -0.16 3.15 1.57 -1.08 -0.78 116.57 120.78 1hga h LYS 66 Ca 0.25 -0.67 -0.00 0.00 -1.87 0.00 0.00 60.65 58.36 1hga h LYS 66 Cb -0.10 0.20 -0.01 0.00 0.08 0.00 0.00 32.23 32.40 1hga h LYS 66 CO -0.05 1.27 0.08 0.28 -0.57 0.00 0.00 179.45 180.46 1hga h VAL 67 N 0.19 1.11 -0.14 0.50 2.07 -1.12 -1.69 116.25 117.17 1hga h VAL 67 Ca -0.12 -0.32 -0.14 0.00 0.82 0.00 0.00 66.70 66.94 1hga h VAL 67 Cb 1.62 1.03 -0.01 0.00 -1.52 0.00 0.00 31.29 32.41 1hga h VAL 67 CO 0.18 0.11 -0.51 0.25 0.02 0.00 0.00 177.57 177.62 1hga h LEU 68 N 0.15 0.42 -0.72 2.57 7.12 -1.37 0.20 115.31 123.67 1hga h LEU 68 Ca 0.06 -0.21 0.00 0.00 0.13 0.00 0.00 57.88 57.86 1hga h LEU 68 Cb 0.09 -0.12 -0.04 0.00 -0.53 0.00 0.00 40.66 40.07 1hga h LEU 68 CO -0.01 0.86 0.45 1.23 -0.13 0.00 0.00 178.44 180.84 1hga h GLY 69 N 1.23 1.03 0.92 3.75 0.00 -1.03 0.63 103.07 109.59 1hga h GLY 69 Ca 0.01 -0.41 -0.06 0.00 0.00 0.00 0.00 47.33 46.87 1hga h GLY 69 CO 0.09 0.40 -0.02 0.00 0.00 0.00 0.00 176.54 177.01 1hga h ALA 70 N 1.24 0.47 -0.33 3.60 0.00 -0.90 -2.48 119.26 120.86 1hga h ALA 70 Ca 0.26 -0.26 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 1hga h ALA 70 Cb -0.07 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.58 1hga h ALA 70 CO -0.05 0.25 0.20 0.35 0.00 0.00 0.00 179.25 180.00 1hga h PHE 71 N 0.43 0.44 -0.69 0.00 3.04 0.03 -2.69 116.94 117.50 1hga h PHE 71 Ca 0.10 -0.00 0.10 0.00 3.98 0.00 0.00 57.97 62.15 1hga h PHE 71 Cb 0.48 -0.14 -0.07 0.00 2.56 0.00 0.00 35.95 38.77 1hga h PHE 71 CO 0.04 0.32 0.31 1.03 -2.02 0.00 0.00 178.31 177.99 1hga h SER 72 N 0.43 0.37 -0.06 0.41 0.87 0.34 -1.20 113.55 114.70 1hga h SER 72 Ca 0.12 0.07 -0.09 0.00 -1.23 0.00 0.00 61.79 60.66 1hga h SER 72 Cb 0.01 0.02 -0.01 0.00 -0.44 0.00 0.00 62.40 61.97 1hga h SER 72 CO -0.02 0.20 -0.23 -0.78 -0.53 0.00 0.00 176.83 175.47 1hga h ASP 73 N 0.52 0.48 0.11 6.23 3.58 -1.16 -1.90 116.42 124.28 1hga h ASP 73 Ca 0.35 -0.15 -0.03 0.00 0.42 0.00 0.00 57.03 57.61 1hga h ASP 73 Cb 0.41 -0.13 -0.01 0.00 1.72 0.00 0.00 39.33 41.32 1hga h ASP 73 CO -0.30 0.71 -0.13 1.23 -2.88 0.00 0.00 179.24 177.87 1hga h GLY 74 N 1.00 0.06 1.55 -0.78 0.00 -0.93 -1.46 103.07 102.51 1hga h GLY 74 Ca 0.07 -0.03 0.05 0.00 0.00 0.00 0.00 47.33 47.41 1hga h GLY 74 CO 0.05 0.03 0.19 1.41 0.00 0.00 0.00 176.54 178.22 1hga h LEU 75 N 0.05 0.14 0.00 3.11 3.38 -0.68 0.74 115.31 122.04 1hga h LEU 75 Ca 0.01 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.98 1hga h LEU 75 Cb 0.27 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 40.99 1hga h LEU 75 CO 0.02 0.09 0.00 0.00 0.09 0.00 0.00 178.44 178.64 1hga n ALA 76 N -2.55 2.52 -2.60 1.53 0.00 -0.55 -3.77 120.51 115.09 1hga n ALA 76 Ca 0.03 -0.16 -0.12 0.00 0.00 0.00 0.00 53.44 53.19 1hga n ALA 76 Cb 0.24 -1.48 0.03 0.00 0.00 0.00 0.00 19.45 18.24 1hga n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1hga n HIS 77 N -1.16 1.80 0.08 0.00 8.25 0.25 -4.89 115.22 119.55 1hga n HIS 77 Ca 0.18 -2.62 0.21 0.00 -0.26 0.00 0.00 57.72 55.23 1hga n HIS 77 Cb 0.17 -0.28 0.72 0.00 1.12 0.00 0.00 29.99 31.73 1hga n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1hga h LEU 78 N 2.72 0.00 -0.34 2.41 -0.00 -1.61 0.38 115.31 118.88 1hga h LEU 78 Ca 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.90 1hga h LEU 78 Cb 1.19 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.85 1hga h LEU 78 CO 0.51 0.00 -0.15 -0.90 -0.00 0.00 0.00 178.44 177.91 1hga n ASP 79 N -3.64 0.67 -2.86 -0.43 5.68 -1.26 -2.06 116.55 112.65 1hga n ASP 79 Ca 0.08 -0.71 -0.12 0.00 -0.50 0.00 0.00 54.79 53.55 1hga n ASP 79 Cb 0.68 -0.01 0.05 0.00 -1.14 0.00 0.00 41.12 40.70 1hga n ASP 79 CO 0.00 0.00 0.00 -3.20 -1.33 0.00 0.00 177.20 172.67 1hga n ASN 80 N -0.82 -0.55 -0.19 -1.12 4.05 0.13 -4.88 115.26 111.89 1hga n ASN 80 Ca 0.14 -3.08 -0.08 0.00 0.45 0.00 0.00 54.58 52.01 1hga n ASN 80 Cb 0.30 0.50 0.01 0.00 1.23 0.00 0.00 39.78 41.82 1hga n ASN 80 CO 0.00 0.00 0.00 -0.07 -3.05 0.00 0.00 177.26 174.14 1hga h LEU 81 N 2.82 0.77 0.44 1.20 3.38 -1.71 -2.39 115.31 119.83 1hga h LEU 81 Ca -0.07 -0.21 -0.01 0.00 0.09 0.00 0.00 57.88 57.69 1hga h LEU 81 Cb 1.11 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.64 1hga h LEU 81 CO 0.28 0.77 -0.39 0.11 0.09 0.00 0.00 178.44 179.31 1hga h LYS 82 N 0.73 -0.80 0.00 1.13 1.57 -1.90 -0.57 116.57 116.72 1hga h LYS 82 Ca 0.17 0.05 -0.03 0.00 -1.87 0.00 0.00 60.65 58.97 1hga h LYS 82 Cb 0.28 0.18 -0.00 0.00 0.08 0.00 0.00 32.23 32.77 1hga h LYS 82 CO -0.01 -0.54 -0.16 0.78 -0.57 0.00 0.00 179.45 178.96 1hga h GLY 83 N -0.83 0.00 0.93 3.86 0.00 -1.94 0.21 103.07 105.29 1hga h GLY 83 Ca -0.04 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.28 1hga h GLY 83 CO -0.03 0.00 0.07 -0.84 0.00 0.00 0.00 176.54 175.74 1hga h THR 84 N 0.00 1.10 -0.56 4.70 2.02 -0.88 -3.13 112.91 116.16 1hga h THR 84 Ca -0.00 -0.29 0.00 0.00 0.77 0.00 0.00 66.41 66.89 1hga h THR 84 Cb 0.30 1.04 0.00 0.00 -1.74 0.00 0.00 68.15 67.75 1hga h THR 84 CO 0.02 0.09 0.00 0.49 0.37 0.00 0.00 175.52 176.49 1hga n PHE 85 N -4.93 0.75 0.04 3.16 3.72 -0.27 -4.65 117.46 115.26 1hga n PHE 85 Ca -0.05 -0.37 -0.11 0.00 -0.05 0.00 0.00 57.45 56.87 1hga n PHE 85 Cb 0.08 0.00 -0.05 0.00 -0.94 0.00 0.00 39.48 38.57 1hga n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1hga h ALA 86 N 4.30 -0.09 -0.09 4.37 0.00 -0.90 0.26 119.26 127.10 1hga h ALA 86 Ca 0.00 0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.82 1hga h ALA 86 Cb 0.90 0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.88 1hga h ALA 86 CO 0.00 -0.59 -0.42 1.79 0.00 0.00 0.00 179.25 180.03 1hga h THR 87 N -0.17 1.31 0.00 0.00 1.35 -1.82 -1.76 112.91 111.81 1hga h THR 87 Ca 0.05 -1.52 -0.15 0.00 -0.55 0.00 0.00 66.41 64.25 1hga h THR 87 Cb 0.24 1.71 -0.02 0.00 -1.73 0.00 0.00 68.15 68.35 1hga h THR 87 CO -0.14 0.45 -0.69 -0.07 -0.25 0.00 0.00 175.52 174.82 1hga h LEU 88 N 0.17 0.00 0.09 3.87 3.38 -1.79 -0.54 115.31 120.49 1hga h LEU 88 Ca 0.01 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.98 1hga h LEU 88 Cb 0.81 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.56 1hga h LEU 88 CO 0.06 0.69 -0.04 -1.28 0.09 0.00 0.00 178.44 177.96 1hga h SER 89 N 0.00 -0.10 -0.36 -0.43 0.87 -0.06 -1.55 113.55 111.92 1hga h SER 89 Ca -0.01 -0.23 -0.00 0.00 -1.23 0.00 0.00 61.79 60.32 1hga h SER 89 Cb 1.25 0.03 -0.02 0.00 -0.44 0.00 0.00 62.40 63.22 1hga h SER 89 CO 0.09 0.18 0.21 -0.33 -0.53 0.00 0.00 176.83 176.45 1hga h GLU 90 N -0.39 0.49 -0.32 2.24 5.08 -1.27 -1.59 114.58 118.82 1hga h GLU 90 Ca -0.01 -0.05 0.06 0.00 -1.00 0.00 0.00 59.36 58.36 1hga h GLU 90 Cb 0.33 -0.10 -0.06 0.00 0.50 0.00 0.00 28.75 29.42 1hga h GLU 90 CO 0.02 0.38 -0.04 1.25 -1.00 0.00 0.00 179.01 179.62 1hga h LEU 91 N 0.47 -0.21 -1.47 1.33 5.85 -0.98 -1.02 115.31 119.26 1hga h LEU 91 Ca 0.13 0.08 -0.05 0.00 0.84 0.00 0.00 57.88 58.88 1hga h LEU 91 Cb 0.02 0.16 -0.01 0.00 0.37 0.00 0.00 40.66 41.20 1hga h LEU 91 CO -0.02 -0.07 -0.23 0.45 -0.34 0.00 0.00 178.44 178.23 1hga h HIS 92 N 0.04 0.06 0.00 1.25 3.86 -1.05 0.36 115.15 119.67 1hga h HIS 92 Ca 0.15 -0.01 0.00 0.00 -1.16 0.00 0.00 60.37 59.36 1hga h HIS 92 Cb 0.22 -0.02 0.00 0.00 1.06 0.00 0.00 27.41 28.68 1hga h HIS 92 CO -0.27 0.28 0.00 0.00 0.86 0.00 0.00 177.93 178.81 1hga h ASP 94 N 0.00 0.82 0.00 0.00 5.19 -1.31 -2.99 116.42 118.13 1hga h ASP 94 Ca 0.00 -0.02 -0.09 0.00 -0.62 0.00 0.00 57.03 56.30 1hga h ASP 94 Cb 0.00 -0.20 -0.02 0.00 0.18 0.00 0.00 39.33 39.29 1hga h ASP 94 CO 0.00 0.58 -1.35 1.17 -3.12 0.00 0.00 179.24 176.53 1hga n LYS 95 N -4.43 2.42 -0.01 3.56 0.00 0.02 -4.76 118.16 114.96 1hga n LYS 95 Ca 0.08 0.01 0.11 0.00 0.00 0.00 0.00 58.31 58.51 1hga n LYS 95 Cb 0.06 -1.13 -0.16 0.00 0.00 0.00 0.00 35.03 33.80 1hga n LYS 95 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 1hga n LEU 96 N -2.31 0.19 -3.60 3.14 4.77 -0.63 -5.00 117.00 113.56 1hga n LEU 96 Ca -0.09 -0.10 -0.20 0.00 -0.03 0.00 0.00 56.01 55.59 1hga n LEU 96 Cb 0.65 0.00 0.06 0.00 -2.33 0.00 0.00 43.42 41.80 1hga n LEU 96 CO 0.10 0.05 0.03 1.41 -1.33 0.00 0.00 177.39 177.65 1hga n HIS 97 N -2.10 -2.11 -3.26 -1.77 8.25 -0.23 -4.96 115.22 109.05 1hga n HIS 97 Ca -0.02 0.90 -0.39 0.00 -0.26 0.00 0.00 57.72 57.94 1hga n HIS 97 Cb 0.52 -4.70 -0.07 0.00 1.12 0.00 0.00 29.99 26.86 1hga n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1hga s VAL 98 N -3.50 5.10 0.02 1.59 1.01 -0.37 -5.03 120.40 119.22 1hga s VAL 98 Ca 0.07 0.89 -0.30 0.00 0.00 0.00 0.00 61.98 62.64 1hga s VAL 98 Cb -0.03 -3.82 -0.07 0.00 0.00 0.00 0.00 36.38 32.45 1hga s VAL 98 CO 0.77 0.14 1.71 -0.62 0.00 0.00 0.00 175.10 177.11 1hga s ASP 99 N 1.34 6.60 0.62 3.32 2.15 -1.26 -4.74 116.67 124.69 1hga s ASP 99 Ca 0.22 2.44 0.28 0.00 0.43 0.00 0.00 52.55 55.92 1hga s ASP 99 Cb -0.15 -2.55 1.46 0.00 -0.30 0.00 0.00 42.92 41.38 1hga s ASP 99 CO 0.09 -0.93 1.85 -0.65 -0.17 0.00 0.00 175.17 175.36 1hga h PRO 100 N 9.17 0.00 -0.12 4.34 0.11 -1.96 0.02 132.00 143.56 1hga h PRO 100 Ca -0.43 0.00 0.03 0.00 0.11 0.00 0.00 66.00 65.72 1hga h PRO 100 Cb 1.20 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.31 1hga h PRO 100 CO 0.94 0.00 0.19 1.49 -0.21 0.00 0.00 178.00 180.41 1hga h GLU 101 N 0.00 0.00 -0.08 1.05 4.57 -1.96 0.75 114.58 118.91 1hga h GLU 101 Ca 0.14 0.00 -0.07 0.00 -1.18 0.00 0.00 59.36 58.25 1hga h GLU 101 Cb 1.09 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.67 1hga h GLU 101 CO -0.00 0.00 -0.28 -0.91 -1.18 0.00 0.00 179.01 176.64 1hga h ASN 102 N 0.00 0.13 -0.48 1.04 4.21 -1.36 -1.89 115.58 117.24 1hga h ASN 102 Ca 0.05 -0.04 -0.09 0.00 1.21 0.00 0.00 56.30 57.44 1hga h ASN 102 Cb 0.43 -0.04 -0.02 0.00 -1.12 0.00 0.00 38.32 37.58 1hga h ASN 102 CO -0.00 0.42 -0.04 -0.26 -1.29 0.00 0.00 177.43 176.25 1hga h PHE 103 N 0.12 0.97 -0.32 1.19 0.04 -1.04 -1.53 116.94 116.39 1hga h PHE 103 Ca 0.02 -0.18 -0.17 0.00 2.80 0.00 0.00 57.97 60.43 1hga h PHE 103 Cb 0.56 -0.25 -0.00 0.00 2.20 0.00 0.00 35.95 38.46 1hga h PHE 103 CO 0.01 0.93 -0.49 0.00 -0.60 0.00 0.00 178.31 178.16 1hga h ARG 104 N 0.74 0.88 -0.09 1.51 3.08 -1.49 -1.75 114.38 117.25 1hga h ARG 104 Ca 0.13 -0.52 0.00 0.00 0.07 0.00 0.00 59.98 59.66 1hga h ARG 104 Cb 0.57 0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.66 1hga h ARG 104 CO 0.03 1.16 0.05 -0.07 -1.07 0.00 0.00 179.97 180.08 1hga h LEU 105 N 0.69 0.08 -0.59 3.04 3.38 -1.22 -2.47 115.31 118.22 1hga h LEU 105 Ca 0.03 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.00 1hga h LEU 105 Cb 1.09 -0.01 -0.03 0.00 0.09 0.00 0.00 40.66 41.79 1hga h LEU 105 CO 0.11 0.06 0.37 0.25 0.09 0.00 0.00 178.44 179.32 1hga h LEU 106 N 0.11 0.70 -0.50 1.67 5.85 -1.24 -2.24 115.31 119.66 1hga h LEU 106 Ca 0.04 -0.04 0.10 0.00 0.84 0.00 0.00 57.88 58.81 1hga h LEU 106 Cb -0.00 -0.18 -0.09 0.00 0.37 0.00 0.00 40.66 40.77 1hga h LEU 106 CO -0.02 0.54 -0.05 1.23 -0.34 0.00 0.00 178.44 179.80 1hga h GLY 107 N 0.80 0.46 0.94 3.75 0.00 -0.92 0.37 103.07 108.46 1hga h GLY 107 Ca 0.21 0.10 -0.01 0.00 0.00 0.00 0.00 47.33 47.64 1hga h GLY 107 CO -0.04 -0.16 0.15 3.43 0.00 0.00 0.00 176.54 179.91 1hga h ASN 108 N 0.07 0.41 -0.63 0.19 2.35 -1.27 0.27 115.58 116.97 1hga h ASN 108 Ca 0.25 -0.13 -0.05 0.00 -0.55 0.00 0.00 56.30 55.82 1hga h ASN 108 Cb 0.38 -0.11 -0.03 0.00 0.05 0.00 0.00 38.32 38.62 1hga h ASN 108 CO -0.46 0.42 0.22 0.58 -1.65 0.00 0.00 177.43 176.54 1hga h VAL 109 N 0.37 1.24 0.03 2.81 2.07 -0.77 -0.90 116.25 121.10 1hga h VAL 109 Ca 0.11 -0.82 -0.00 0.00 0.82 0.00 0.00 66.70 66.81 1hga h VAL 109 Cb 0.12 0.50 0.00 0.00 -1.52 0.00 0.00 31.29 30.39 1hga h VAL 109 CO -0.01 0.32 -0.02 0.25 0.02 0.00 0.00 177.57 178.13 1hga h LEU 110 N 0.97 -0.04 -0.52 2.57 5.85 0.11 0.72 115.31 124.98 1hga h LEU 110 Ca 0.22 -0.07 0.08 0.00 0.84 0.00 0.00 57.88 58.95 1hga h LEU 110 Cb 0.26 0.01 -0.07 0.00 0.37 0.00 0.00 40.66 41.23 1hga h LEU 110 CO -0.01 0.05 0.13 0.58 -0.34 0.00 0.00 178.44 178.85 1hga h VAL 111 N -0.12 0.74 0.00 1.05 2.07 -0.53 0.11 116.25 119.57 1hga h VAL 111 Ca -0.00 -0.10 -0.06 0.00 0.82 0.00 0.00 66.70 67.36 1hga h VAL 111 Cb 0.11 0.44 -0.01 0.00 -1.52 0.00 0.00 31.29 30.31 1hga h VAL 111 CO 0.01 0.05 -0.29 0.00 0.02 0.00 0.00 177.57 177.36 1hga h VAL 113 N 0.00 1.29 -0.34 0.00 2.07 0.15 -2.43 116.25 116.98 1hga h VAL 113 Ca -0.00 -1.71 -0.02 0.00 0.82 0.00 0.00 66.70 65.79 1hga h VAL 113 Cb 0.55 1.62 -0.02 0.00 -1.52 0.00 0.00 31.29 31.93 1hga h VAL 113 CO 0.04 0.55 0.14 -0.07 0.02 0.00 0.00 177.57 178.25 1hga h LEU 114 N 0.61 0.47 0.43 2.57 3.38 -0.62 -2.22 115.31 119.92 1hga h LEU 114 Ca 0.02 -0.16 -0.01 0.00 0.09 0.00 0.00 57.88 57.82 1hga h LEU 114 Cb 1.09 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 41.70 1hga h LEU 114 CO 0.11 0.50 -0.37 0.00 0.09 0.00 0.00 178.44 178.77 1hga h ALA 115 N 0.99 -0.83 -0.99 1.53 0.00 -1.38 0.44 119.26 119.01 1hga h ALA 115 Ca 0.11 -0.14 0.29 0.00 0.00 0.00 0.00 54.91 55.17 1hga h ALA 115 Cb 0.17 0.51 -0.14 0.00 0.00 0.00 0.00 17.79 18.33 1hga h ALA 115 CO -0.01 -1.00 0.54 1.25 0.00 0.00 0.00 179.25 180.03 1hga h HIS 116 N -0.80 0.89 0.18 0.00 -0.00 -1.35 0.64 115.15 114.71 1hga h HIS 116 Ca -0.04 0.04 -0.25 0.00 -0.00 0.00 0.00 60.37 60.12 1hga h HIS 116 Cb 0.70 -0.23 0.02 0.00 -0.00 0.00 0.00 27.41 27.90 1hga h HIS 116 CO -0.18 -0.10 -1.13 1.25 -0.00 0.00 0.00 177.93 177.77 1hga h HIS 117 N 0.39 0.68 0.00 5.26 6.17 -0.92 -3.38 115.15 123.35 1hga h HIS 117 Ca 0.69 -0.50 0.00 0.00 0.71 0.00 0.00 60.37 61.27 1hga h HIS 117 Cb 1.47 -0.03 0.00 0.00 2.52 0.00 0.00 27.41 31.37 1hga h HIS 117 CO -0.04 1.43 -1.14 1.19 0.71 0.00 0.00 177.93 180.09 1hga n PHE 118 N -3.96 0.52 -1.01 5.26 3.72 0.15 -5.03 117.46 117.12 1hga n PHE 118 Ca -0.16 0.15 0.00 0.00 -0.05 0.00 0.00 57.45 57.39 1hga n PHE 118 Cb 0.93 -0.67 0.00 0.00 -0.94 0.00 0.00 39.48 38.80 1hga n PHE 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1hga n GLY 119 N 1.28 3.25 0.37 1.37 0.00 0.22 -1.89 105.19 109.78 1hga n GLY 119 Ca 0.00 -0.14 0.23 0.00 0.00 0.00 0.00 46.02 46.11 1hga n GLY 119 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1hga h LYS 120 N 0.00 0.39 -0.21 1.61 3.64 -1.96 0.30 116.57 120.34 1hga h LYS 120 Ca 0.00 -0.02 0.06 0.00 -1.27 0.00 0.00 60.65 59.42 1hga h LYS 120 Cb 0.00 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 31.72 1hga h LYS 120 CO 0.00 0.26 0.21 1.49 -2.27 0.00 0.00 179.45 179.13 1hga h GLU 121 N 0.40 0.00 -4.52 1.90 4.81 -1.76 -3.24 114.58 112.16 1hga h GLU 121 Ca 0.69 0.00 -0.74 0.00 -0.13 0.00 0.00 59.36 59.17 1hga h GLU 121 Cb 1.59 0.00 -0.18 0.00 0.63 0.00 0.00 28.75 30.79 1hga h GLU 121 CO -0.48 0.00 1.43 0.34 -0.73 0.00 0.00 179.01 179.57 1hga n PHE 122 N -3.92 4.67 -2.06 0.92 7.35 0.11 -4.92 117.46 119.61 1hga n PHE 122 Ca 0.02 -3.29 -0.32 0.00 -0.76 0.00 0.00 57.45 53.11 1hga n PHE 122 Cb 0.34 -2.13 -0.00 0.00 0.35 0.00 0.00 39.48 38.03 1hga n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1hga s THR 123 N 1.28 4.44 0.26 -2.13 -4.23 -1.23 -4.70 115.64 109.33 1hga s THR 123 Ca 0.42 0.98 -0.10 0.00 -1.18 0.00 0.00 61.69 61.81 1hga s THR 123 Cb -0.01 -3.69 0.40 0.00 1.34 0.00 0.00 72.50 70.53 1hga s THR 123 CO 0.00 -0.86 1.51 -2.65 -0.54 0.00 0.00 174.62 172.08 1hga n PRO 124 N -2.25 -0.12 0.12 3.99 -0.02 -1.26 0.26 135.00 135.72 1hga n PRO 124 Ca 0.07 1.50 -0.01 0.00 -2.02 0.00 0.00 63.50 63.04 1hga n PRO 124 Cb 0.54 -2.24 0.26 0.00 -0.02 0.00 0.00 33.50 32.03 1hga n PRO 124 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 1hga h PRO 125 N 0.00 0.16 -0.34 0.52 0.11 -1.99 -2.06 132.00 128.39 1hga h PRO 125 Ca 0.44 -0.07 -0.11 0.00 0.11 0.00 0.00 66.00 66.36 1hga h PRO 125 Cb 0.68 -0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.78 1hga h PRO 125 CO -0.99 0.55 -0.22 0.28 -0.21 0.00 0.00 178.00 177.40 1hga h VAL 126 N 0.13 1.29 -0.09 3.15 2.07 0.33 -3.00 116.25 120.13 1hga h VAL 126 Ca 0.01 -1.36 -0.00 0.00 0.82 0.00 0.00 66.70 66.17 1hga h VAL 126 Cb 0.79 1.43 -0.00 0.00 -1.52 0.00 0.00 31.29 31.98 1hga h VAL 126 CO 0.06 0.45 0.05 -0.61 0.02 0.00 0.00 177.57 177.54 1hga h GLN 127 N 0.53 0.12 -0.78 1.57 4.15 -0.60 -2.00 115.11 118.09 1hga h GLN 127 Ca 0.07 -0.01 0.16 0.00 0.77 0.00 0.00 58.65 59.64 1hga h GLN 127 Cb 0.78 -0.02 -0.05 0.00 0.21 0.00 0.00 27.48 28.39 1hga h GLN 127 CO 0.06 0.12 0.52 0.00 -1.93 0.00 0.00 178.83 177.61 1hga h ALA 128 N 0.99 2.14 -0.02 3.38 0.00 -1.34 0.63 119.26 125.03 1hga h ALA 128 Ca 0.03 0.00 -0.13 0.00 0.00 0.00 0.00 54.91 54.81 1hga h ALA 128 Cb 0.04 -0.05 0.01 0.00 0.00 0.00 0.00 17.79 17.78 1hga h ALA 128 CO -0.01 -0.36 -0.51 0.00 0.00 0.00 0.00 179.25 178.38 1hga h ALA 129 N 1.64 0.09 -0.38 0.00 0.00 -1.36 -2.87 119.26 116.37 1hga h ALA 129 Ca 0.39 -0.53 -0.10 0.00 0.00 0.00 0.00 54.91 54.67 1hga h ALA 129 Cb 0.92 0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.71 1hga h ALA 129 CO -0.13 0.30 -0.16 1.88 0.00 0.00 0.00 179.25 181.14 1hga h TYR 130 N -0.13 0.78 -0.94 0.00 0.05 -0.26 -1.48 116.97 114.99 1hga h TYR 130 Ca -0.06 -0.15 0.10 0.00 0.05 0.00 0.00 58.73 58.67 1hga h TYR 130 Cb 1.21 -0.20 -0.08 0.00 1.01 0.00 0.00 36.73 38.67 1hga h TYR 130 CO 0.14 0.82 0.58 1.96 -1.05 0.00 0.00 178.16 180.61 1hga h GLN 131 N 0.63 0.93 -0.05 4.88 1.08 0.16 0.18 115.11 122.93 1hga h GLN 131 Ca 0.10 -0.06 -0.00 0.00 -1.45 0.00 0.00 58.65 57.24 1hga h GLN 131 Cb 0.63 -0.21 -0.00 0.00 -0.05 0.00 0.00 27.48 27.84 1hga h GLN 131 CO 0.04 0.62 0.02 0.87 -0.95 0.00 0.00 178.83 179.43 1hga h LYS 132 N 0.96 0.07 0.55 1.46 1.57 -1.16 -1.81 116.57 118.20 1hga h LYS 132 Ca 0.45 -0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 59.20 1hga h LYS 132 Cb 0.39 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.67 1hga h LYS 132 CO -0.24 0.20 -0.37 0.28 -0.57 0.00 0.00 179.45 178.74 1hga h VAL 133 N -0.07 0.24 -0.09 0.50 2.07 -0.23 -1.01 116.25 117.66 1hga h VAL 133 Ca 0.02 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.55 1hga h VAL 133 Cb 0.15 0.24 -0.00 0.00 -1.52 0.00 0.00 31.29 30.15 1hga h VAL 133 CO -0.00 0.00 0.06 -0.37 0.02 0.00 0.00 177.57 177.28 1hga h VAL 134 N -0.89 0.99 -0.13 2.57 -1.51 -0.70 -1.02 116.25 115.57 1hga h VAL 134 Ca -0.06 -0.02 -0.19 0.00 -1.23 0.00 0.00 66.70 65.19 1hga h VAL 134 Cb 0.74 0.92 0.00 0.00 -2.13 0.00 0.00 31.29 30.82 1hga h VAL 134 CO 0.04 0.01 -0.70 0.00 -1.23 0.00 0.00 177.57 175.69 1hga h ALA 135 N 1.95 0.52 -0.64 5.19 0.00 -0.94 -2.32 119.26 123.01 1hga h ALA 135 Ca 0.04 -0.58 -0.09 0.00 0.00 0.00 0.00 54.91 54.28 1hga h ALA 135 Cb 0.08 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 1hga h ALA 135 CO -0.00 0.72 0.05 0.78 0.00 0.00 0.00 179.25 180.80 1hga h GLY 136 N 0.98 1.17 0.91 0.00 0.00 0.06 -2.27 103.07 103.92 1hga h GLY 136 Ca -0.03 -0.83 -0.05 0.00 0.00 0.00 0.00 47.33 46.43 1hga h GLY 136 CO 0.13 0.76 0.02 -2.08 0.00 0.00 0.00 176.54 175.37 1hga h VAL 137 N 1.00 1.25 -0.75 4.60 2.07 -1.24 0.15 116.25 123.34 1hga h VAL 137 Ca 0.19 -0.92 0.03 0.00 0.82 0.00 0.00 66.70 66.82 1hga h VAL 137 Cb 0.51 1.19 -0.05 0.00 -1.52 0.00 0.00 31.29 31.42 1hga h VAL 137 CO 0.02 0.30 0.47 0.00 0.02 0.00 0.00 177.57 178.39 1hga h ALA 138 N 0.87 0.99 -0.21 1.67 0.00 -1.32 0.20 119.26 121.45 1hga h ALA 138 Ca 0.10 -0.02 -0.18 0.00 0.00 0.00 0.00 54.91 54.80 1hga h ALA 138 Cb 0.42 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.97 1hga h ALA 138 CO 0.01 0.26 -0.57 -0.91 0.00 0.00 0.00 179.25 178.05 1hga h ASN 139 N 0.92 0.87 -0.63 0.00 2.35 -1.28 -1.83 115.58 115.97 1hga h ASN 139 Ca 0.30 -0.57 -0.04 0.00 -0.55 0.00 0.00 56.30 55.44 1hga h ASN 139 Cb 0.03 -0.25 -0.03 0.00 0.05 0.00 0.00 38.32 38.12 1hga h ASN 139 CO -0.12 1.29 0.25 0.00 -1.65 0.00 0.00 177.43 177.20 1hga h ALA 140 N 0.60 0.83 0.00 -0.83 0.00 -0.27 -1.42 119.26 118.17 1hga h ALA 140 Ca -0.01 -0.18 -0.07 0.00 0.00 0.00 0.00 54.91 54.66 1hga h ALA 140 Cb 1.18 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.72 1hga h ALA 140 CO 0.12 0.45 -0.31 -0.07 0.00 0.00 0.00 179.25 179.44 1hga h LEU 141 N 0.89 0.00 0.00 0.00 3.38 -0.58 -3.14 115.31 115.86 1hga h LEU 141 Ca 0.21 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.18 1hga h LEU 141 Cb 0.22 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.97 1hga h LEU 141 CO -0.02 0.31 -0.78 0.00 0.09 0.00 0.00 178.44 178.04 1hga n ALA 142 N -2.31 3.27 -0.24 1.53 0.00 -0.69 -4.33 120.51 117.74 1hga n ALA 142 Ca -0.01 -0.34 0.04 0.00 0.00 0.00 0.00 53.44 53.13 1hga n ALA 142 Cb 0.43 -1.07 0.15 0.00 0.00 0.00 0.00 19.45 18.96 1hga n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1hga h HIS 143 N 0.00 0.06 -0.33 0.00 6.17 -1.22 -2.38 115.15 117.45 1hga h HIS 143 Ca 0.00 0.05 0.00 0.00 0.71 0.00 0.00 60.37 61.13 1hga h HIS 143 Cb 0.69 0.08 0.00 0.00 2.52 0.00 0.00 27.41 30.70 1hga h HIS 143 CO 0.00 -0.17 0.00 1.63 0.71 0.00 0.00 177.93 180.10 1hga n LYS 144 N -5.26 1.87 -2.57 5.26 4.76 -1.26 -4.94 118.16 116.02 1hga n LYS 144 Ca 0.12 -1.34 -0.35 0.00 -2.87 0.00 0.00 58.31 53.87 1hga n LYS 144 Cb 0.44 -1.33 -0.04 0.00 -1.84 0.00 0.00 35.03 32.25 1hga n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1hga s TYR 145 N -1.56 3.17 0.00 2.13 1.51 -0.90 -4.69 117.35 117.01 1hga s TYR 145 Ca 0.28 1.62 0.00 0.00 -1.01 0.00 0.00 57.07 57.96 1hga s TYR 145 Cb 0.15 -3.08 0.00 0.00 -0.11 0.00 0.00 41.96 38.92 1hga s TYR 145 CO 0.20 -0.65 0.00 -2.39 -1.11 0.00 0.00 175.55 171.61