#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1hga s LEU 2 N 0.00 4.24 0.61 6.55 1.43 -1.26 -5.04 118.68 125.21 1hga s LEU 2 Ca 0.00 1.76 -0.06 0.00 -1.03 0.00 0.00 54.13 54.80 1hga s LEU 2 Cb 0.00 -3.55 0.02 0.00 0.03 0.00 0.00 46.19 42.69 1hga s LEU 2 CO 0.00 -0.64 0.92 -0.94 0.23 0.00 0.00 176.35 175.92 1hga s SER 3 N 1.61 5.42 0.46 2.29 1.04 -1.26 -4.87 113.70 118.40 1hga s SER 3 Ca 0.55 0.63 0.17 0.00 0.48 0.00 0.00 55.95 57.77 1hga s SER 3 Cb -0.23 -1.55 1.13 0.00 0.10 0.00 0.00 66.02 65.47 1hga s SER 3 CO 0.19 -1.17 2.00 -0.65 0.98 0.00 0.00 173.24 174.59 1hga h PRO 4 N -0.25 0.27 -0.26 4.02 0.11 -1.99 -1.00 132.00 132.90 1hga h PRO 4 Ca -0.45 -0.02 -0.17 0.00 0.11 0.00 0.00 66.00 65.48 1hga h PRO 4 Cb 1.27 -0.06 0.00 0.00 0.11 0.00 0.00 31.00 32.32 1hga h PRO 4 CO 0.60 0.18 -0.49 0.00 -0.21 0.00 0.00 178.00 178.09 1hga h ALA 5 N 1.74 0.41 0.24 -0.75 0.00 -1.98 -1.47 119.26 117.44 1hga h ALA 5 Ca 0.24 -0.49 -0.01 0.00 0.00 0.00 0.00 54.91 54.65 1hga h ALA 5 Cb 0.59 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.31 1hga h ALA 5 CO -0.05 0.57 -0.12 -0.44 0.00 0.00 0.00 179.25 179.22 1hga h ASP 6 N 0.53 -0.27 -0.31 0.00 3.32 -1.64 0.17 116.42 118.21 1hga h ASP 6 Ca 0.01 -0.02 -0.00 0.00 0.02 0.00 0.00 57.03 57.04 1hga h ASP 6 Cb 1.09 0.07 -0.02 0.00 0.22 0.00 0.00 39.33 40.70 1hga h ASP 6 CO 0.11 -0.17 0.18 0.11 -1.72 0.00 0.00 179.24 177.76 1hga h LYS 7 N -0.36 0.43 -0.75 3.56 1.57 -1.25 0.51 116.57 120.28 1hga h LYS 7 Ca -0.03 -0.04 0.03 0.00 -1.87 0.00 0.00 60.65 58.74 1hga h LYS 7 Cb 0.27 -0.09 -0.05 0.00 0.08 0.00 0.00 32.23 32.45 1hga h LYS 7 CO 0.05 0.34 0.48 1.15 -0.57 0.00 0.00 179.45 180.90 1hga h THR 8 N 0.40 1.11 -0.21 -0.16 2.02 -1.22 0.12 112.91 114.96 1hga h THR 8 Ca 0.11 -0.32 -0.10 0.00 0.77 0.00 0.00 66.41 66.87 1hga h THR 8 Cb 0.02 0.10 -0.01 0.00 -1.74 0.00 0.00 68.15 66.52 1hga h THR 8 CO -0.02 0.17 -0.31 0.78 0.37 0.00 0.00 175.52 176.51 1hga h ASN 9 N 0.93 0.44 0.18 4.18 2.35 -0.00 -2.26 115.58 121.39 1hga h ASN 9 Ca 0.30 -0.16 -0.27 0.00 -0.55 0.00 0.00 56.30 55.62 1hga h ASN 9 Cb 0.01 -0.12 0.02 0.00 0.05 0.00 0.00 38.32 38.28 1hga h ASN 9 CO -0.11 0.73 -1.09 -0.37 -1.65 0.00 0.00 177.43 174.95 1hga h VAL 10 N 0.37 1.33 -0.94 2.81 -1.51 0.12 -2.82 116.25 115.60 1hga h VAL 10 Ca 0.05 -2.42 0.03 0.00 -1.23 0.00 0.00 66.70 63.13 1hga h VAL 10 Cb 0.73 2.51 -0.05 0.00 -2.13 0.00 0.00 31.29 32.35 1hga h VAL 10 CO 0.06 0.73 0.62 0.11 -1.23 0.00 0.00 177.57 177.86 1hga h LYS 11 N 0.30 1.17 0.35 5.19 1.57 -0.74 -0.21 116.57 124.19 1hga h LYS 11 Ca -0.13 -0.07 -0.02 0.00 -1.87 0.00 0.00 60.65 58.56 1hga h LYS 11 Cb 1.74 -0.26 -0.00 0.00 0.08 0.00 0.00 32.23 33.79 1hga h LYS 11 CO 0.20 0.77 -0.22 0.00 -0.57 0.00 0.00 179.45 179.64 1hga h ALA 12 N 1.38 -1.06 -0.43 3.86 0.00 -1.42 0.23 119.26 121.82 1hga h ALA 12 Ca 0.37 -0.11 0.09 0.00 0.00 0.00 0.00 54.91 55.26 1hga h ALA 12 Cb -0.02 0.34 -0.09 0.00 0.00 0.00 0.00 17.79 18.02 1hga h ALA 12 CO -0.11 -1.04 -0.15 0.00 0.00 0.00 0.00 179.25 177.95 1hga h ALA 13 N -1.57 0.21 -0.51 0.00 0.00 -1.44 -2.51 119.26 113.44 1hga h ALA 13 Ca -0.05 0.16 -0.05 0.00 0.00 0.00 0.00 54.91 54.98 1hga h ALA 13 Cb 0.43 0.40 -0.02 0.00 0.00 0.00 0.00 17.79 18.60 1hga h ALA 13 CO 0.04 -0.50 0.14 2.35 0.00 0.00 0.00 179.25 181.28 1hga h TRP 14 N -0.06 0.84 -0.73 0.00 2.91 -1.04 -2.63 115.95 115.24 1hga h TRP 14 Ca 0.21 -0.10 0.10 0.00 1.13 0.00 0.00 58.89 60.23 1hga h TRP 14 Cb 0.37 -0.24 -0.07 0.00 -0.51 0.00 0.00 29.16 28.71 1hga h TRP 14 CO -0.41 0.74 0.36 0.78 -1.03 0.00 0.00 178.44 178.88 1hga h GLY 15 N 0.70 1.10 2.00 2.65 0.00 -0.13 0.20 103.07 109.58 1hga h GLY 15 Ca 0.16 -0.22 0.00 0.00 0.00 0.00 0.00 47.33 47.27 1hga h GLY 15 CO -0.00 0.05 0.00 0.28 0.00 0.00 0.00 176.54 176.87 1hga n LYS 16 N -4.87 0.18 -0.08 4.80 4.76 -0.98 -1.92 118.16 120.05 1hga n LYS 16 Ca 0.12 0.45 -0.14 0.00 -2.87 0.00 0.00 58.31 55.87 1hga n LYS 16 Cb 0.29 -1.87 -0.05 0.00 -1.84 0.00 0.00 35.03 31.56 1hga n LYS 16 CO 0.00 0.00 0.00 0.28 -1.37 0.00 0.00 177.40 176.31 1hga h VAL 17 N 0.00 1.30 0.00 -0.18 2.07 -0.33 -3.46 116.25 115.66 1hga h VAL 17 Ca 0.00 -1.63 0.00 0.00 0.82 0.00 0.00 66.70 65.89 1hga h VAL 17 Cb 0.30 1.71 0.00 0.00 -1.52 0.00 0.00 31.29 31.78 1hga h VAL 17 CO 0.00 0.52 0.00 0.61 0.02 0.00 0.00 177.57 178.72 1hga n GLY 18 N 0.34 1.79 0.10 2.17 0.00 -0.81 -0.75 105.19 108.03 1hga n GLY 18 Ca -0.05 0.55 0.11 0.00 0.00 0.00 0.00 46.02 46.63 1hga n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1hga n ALA 19 N 8.52 1.71 1.05 4.61 0.00 -1.26 -3.35 120.51 131.78 1hga n ALA 19 Ca 0.00 0.05 0.12 0.00 0.00 0.00 0.00 53.44 53.62 1hga n ALA 19 Cb 0.00 -1.37 0.19 0.00 0.00 0.00 0.00 19.45 18.27 1hga n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1hga n HIS 20 N -2.10 0.04 -0.24 0.00 8.25 0.07 -4.47 115.22 116.77 1hga n HIS 20 Ca 0.03 -0.02 -0.02 0.00 -0.26 0.00 0.00 57.72 57.45 1hga n HIS 20 Cb 0.23 0.00 0.05 0.00 1.12 0.00 0.00 29.99 31.39 1hga n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1hga h ALA 21 N 4.62 0.25 -0.27 -1.41 0.00 -1.68 0.90 119.26 121.68 1hga h ALA 21 Ca 0.00 0.23 0.06 0.00 0.00 0.00 0.00 54.91 55.21 1hga h ALA 21 Cb 0.90 0.67 -0.07 0.00 0.00 0.00 0.00 17.79 19.28 1hga h ALA 21 CO 0.00 -0.53 -0.21 0.78 0.00 0.00 0.00 179.25 179.29 1hga h GLY 22 N -0.07 -0.07 0.97 0.00 0.00 -1.85 0.89 103.07 102.94 1hga h GLY 22 Ca 0.30 0.26 0.01 0.00 0.00 0.00 0.00 47.33 47.91 1hga h GLY 22 CO -0.73 -0.19 0.44 0.83 0.00 0.00 0.00 176.54 176.89 1hga h GLU 23 N -0.20 0.86 -0.23 4.80 3.07 -0.96 -1.90 114.58 120.02 1hga h GLU 23 Ca 0.15 -0.05 -0.16 0.00 -0.50 0.00 0.00 59.36 58.80 1hga h GLU 23 Cb 0.42 -0.19 -0.01 0.00 -0.84 0.00 0.00 28.75 28.13 1hga h GLU 23 CO -0.39 0.57 -0.51 1.88 -1.40 0.00 0.00 179.01 179.16 1hga h TYR 24 N 0.88 0.78 -0.41 4.33 0.05 0.18 -2.26 116.97 120.52 1hga h TYR 24 Ca 0.25 -0.26 -0.01 0.00 0.05 0.00 0.00 58.73 58.76 1hga h TYR 24 Cb -0.07 -0.15 -0.02 0.00 1.01 0.00 0.00 36.73 37.50 1hga h TYR 24 CO -0.03 1.01 0.22 0.78 -1.05 0.00 0.00 178.16 179.09 1hga h GLY 25 N 0.99 0.61 1.90 3.88 0.00 0.10 -0.01 103.07 110.54 1hga h GLY 25 Ca 0.02 -0.28 -0.13 0.00 0.00 0.00 0.00 47.33 46.94 1hga h GLY 25 CO 0.10 0.27 -0.56 0.00 0.00 0.00 0.00 176.54 176.35 1hga h ALA 26 N 1.07 1.00 -0.21 3.60 0.00 -1.33 -1.78 119.26 121.61 1hga h ALA 26 Ca 0.14 -0.51 -0.13 0.00 0.00 0.00 0.00 54.91 54.41 1hga h ALA 26 Cb 0.06 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.76 1hga h ALA 26 CO -0.02 0.70 -0.38 1.49 0.00 0.00 0.00 179.25 181.04 1hga h GLU 27 N 0.08 0.63 -0.48 0.00 4.81 -1.05 -0.67 114.58 117.91 1hga h GLU 27 Ca -0.00 -0.40 0.05 0.00 -0.13 0.00 0.00 59.36 58.88 1hga h GLU 27 Cb 1.01 0.04 -0.05 0.00 0.63 0.00 0.00 28.75 30.39 1hga h GLU 27 CO 0.08 1.01 0.21 0.00 -0.73 0.00 0.00 179.01 179.58 1hga h ALA 28 N 0.62 0.59 -0.52 2.92 0.00 -0.88 0.15 119.26 122.14 1hga h ALA 28 Ca 0.01 0.04 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 1hga h ALA 28 Cb 0.97 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.72 1hga h ALA 28 CO 0.09 -0.16 0.19 -0.07 0.00 0.00 0.00 179.25 179.30 1hga h LEU 29 N 0.42 0.73 -0.86 0.00 3.38 -1.20 -1.82 115.31 115.95 1hga h LEU 29 Ca 0.22 -0.18 -0.05 0.00 0.09 0.00 0.00 57.88 57.96 1hga h LEU 29 Cb 0.17 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 40.70 1hga h LEU 29 CO -0.18 0.72 0.26 -0.08 0.09 0.00 0.00 178.44 179.25 1hga h GLU 30 N 0.71 1.10 -0.46 1.13 4.81 -0.16 -1.82 114.58 119.89 1hga h GLU 30 Ca 0.17 -0.21 -0.09 0.00 -0.13 0.00 0.00 59.36 59.10 1hga h GLU 30 Cb 0.22 -0.17 -0.02 0.00 0.63 0.00 0.00 28.75 29.41 1hga h GLU 30 CO -0.01 0.91 -0.09 0.00 -0.73 0.00 0.00 179.01 179.09 1hga h ARG 31 N 1.07 0.81 -0.17 1.92 3.08 -0.57 -2.90 114.38 117.63 1hga h ARG 31 Ca 0.24 -0.26 -0.03 0.00 0.07 0.00 0.00 59.98 60.00 1hga h ARG 31 Cb 0.24 -0.07 -0.01 0.00 0.08 0.00 0.00 29.97 30.22 1hga h ARG 31 CO -0.02 0.88 -0.00 1.98 -1.07 0.00 0.00 179.97 181.74 1hga h MET 32 N 0.74 0.30 -0.26 0.04 4.05 -1.00 0.12 114.93 118.92 1hga h MET 32 Ca 0.13 -0.10 -0.00 0.00 -0.28 0.00 0.00 59.70 59.45 1hga h MET 32 Cb 0.58 -0.03 -0.01 0.00 -0.80 0.00 0.00 31.60 31.34 1hga h MET 32 CO 0.04 0.52 0.16 0.74 0.23 0.00 0.00 176.91 178.59 1hga h PHE 33 N 0.04 0.33 0.15 1.39 0.04 -1.34 1.44 116.94 118.99 1hga h PHE 33 Ca 0.05 0.00 -0.33 0.00 2.80 0.00 0.00 57.97 60.49 1hga h PHE 33 Cb 0.39 -0.11 0.00 0.00 2.20 0.00 0.00 35.95 38.43 1hga h PHE 33 CO 0.04 0.22 -1.68 -0.07 -0.60 0.00 0.00 178.31 176.22 1hga h LEU 34 N 0.35 0.50 -0.02 1.54 3.38 -1.44 -3.23 115.31 116.41 1hga h LEU 34 Ca 0.09 -0.91 -0.26 0.00 0.09 0.00 0.00 57.88 56.89 1hga h LEU 34 Cb -0.01 -0.16 0.02 0.00 0.09 0.00 0.00 40.66 40.59 1hga h LEU 34 CO -0.02 1.75 -1.07 0.28 0.09 0.00 0.00 178.44 179.47 1hga h SER 35 N -0.05 0.80 -2.66 -0.43 0.02 -0.50 -3.39 113.55 107.35 1hga h SER 35 Ca -0.35 -0.66 -0.60 0.00 -0.84 0.00 0.00 61.79 59.34 1hga h SER 35 Cb 1.97 -0.25 -0.41 0.00 0.14 0.00 0.00 62.40 63.86 1hga h SER 35 CO 0.12 1.47 -0.74 0.49 -1.14 0.00 0.00 176.83 177.03 1hga n PHE 36 N -3.80 1.81 0.31 3.45 3.72 0.49 -4.98 117.46 118.46 1hga n PHE 36 Ca -0.10 -3.94 0.16 0.00 -0.05 0.00 0.00 57.45 53.52 1hga n PHE 36 Cb 0.90 -0.34 0.82 0.00 -0.94 0.00 0.00 39.48 39.92 1hga n PHE 36 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 1hga h PRO 37 N 5.16 0.00 0.00 -1.08 0.13 -1.71 -1.11 132.00 133.39 1hga h PRO 37 Ca 0.19 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 65.29 1hga h PRO 37 Cb 0.79 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.92 1hga h PRO 37 CO 0.61 0.00 -0.13 1.79 -0.23 0.00 0.00 178.00 180.04 1hga h THR 38 N 0.00 0.35 0.00 1.56 1.35 -1.91 -2.57 112.91 111.68 1hga h THR 38 Ca 0.02 -0.85 -0.00 0.00 -0.55 0.00 0.00 66.41 65.03 1hga h THR 38 Cb 0.70 1.64 -0.00 0.00 -1.73 0.00 0.00 68.15 68.76 1hga h THR 38 CO -0.00 0.13 -0.01 0.71 -0.25 0.00 0.00 175.52 176.10 1hga h THR 39 N 0.00 0.04 0.00 6.82 1.35 -1.53 -2.56 112.91 117.04 1hga h THR 39 Ca -0.00 -0.39 -0.04 0.00 -0.55 0.00 0.00 66.41 65.43 1hga h THR 39 Cb 0.63 1.37 -0.01 0.00 -1.73 0.00 0.00 68.15 68.42 1hga h THR 39 CO 0.02 0.01 -0.17 0.11 -0.25 0.00 0.00 175.52 175.24 1hga h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.64 -3.03 116.57 118.19 1hga h LYS 40 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1hga h LYS 40 Cb 0.37 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.68 1hga h LYS 40 CO 0.00 0.17 0.10 0.25 -0.57 0.00 0.00 179.45 179.41 1hga n THR 41 N -3.47 0.91 0.74 -0.16 -2.24 -0.97 -1.04 114.28 108.05 1hga n THR 41 Ca -0.01 0.74 0.11 0.00 -2.27 0.00 0.00 64.05 62.62 1hga n THR 41 Cb 0.34 -1.74 0.02 0.00 -2.10 0.00 0.00 70.33 66.86 1hga n THR 41 CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 1hga n TYR 42 N -2.17 0.13 -2.53 4.78 4.01 -1.15 -4.44 117.16 115.79 1hga n TYR 42 Ca -0.01 0.04 -0.17 0.00 -0.16 0.00 0.00 57.90 57.60 1hga n TYR 42 Cb 0.13 -0.29 0.02 0.00 -0.31 0.00 0.00 39.34 38.89 1hga n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1hga n PHE 43 N -1.77 2.27 0.31 -0.72 3.01 -0.21 -4.85 117.46 115.50 1hga n PHE 43 Ca 0.03 -2.79 0.19 0.00 1.01 0.00 0.00 57.45 55.89 1hga n PHE 43 Cb 0.40 -0.24 1.00 0.00 -0.01 0.00 0.00 39.48 40.63 1hga n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1hga h PRO 44 N 2.69 0.00 -0.03 -1.08 0.13 -1.77 -1.38 132.00 130.57 1hga h PRO 44 Ca 0.11 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.24 1hga h PRO 44 Cb 1.13 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.26 1hga h PRO 44 CO 0.64 0.02 0.00 -2.39 -0.23 0.00 0.00 178.00 176.04 1hga n HIS 45 N -3.32 0.01 -3.98 1.56 1.44 -1.26 -4.89 115.22 104.79 1hga n HIS 45 Ca -0.02 -0.01 -0.27 0.00 -2.01 0.00 0.00 57.72 55.41 1hga n HIS 45 Cb 0.14 0.00 -0.04 0.00 0.12 0.00 0.00 29.99 30.21 1hga n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1hga s PHE 46 N -1.99 3.39 -0.13 -1.40 0.40 -0.52 -5.05 117.98 112.69 1hga s PHE 46 Ca 0.35 0.11 -0.23 0.00 -0.60 0.00 0.00 56.93 56.55 1hga s PHE 46 Cb 0.21 -1.65 -0.03 0.00 0.51 0.00 0.00 43.02 42.06 1hga s PHE 46 CO 0.32 0.53 0.72 0.34 0.70 0.00 0.00 175.22 177.84 1hga s ASP 47 N -2.99 6.91 0.00 1.36 2.15 -1.26 -4.93 116.67 117.92 1hga s ASP 47 Ca 0.33 1.10 0.22 0.00 0.43 0.00 0.00 52.55 54.64 1hga s ASP 47 Cb -0.11 -2.41 0.50 0.00 -0.30 0.00 0.00 42.92 40.60 1hga s ASP 47 CO 0.27 -0.24 1.44 0.18 -0.17 0.00 0.00 175.17 176.65 1hga n LEU 48 N 4.50 3.62 -4.72 -1.34 4.77 -1.26 -4.48 117.00 118.09 1hga n LEU 48 Ca 0.00 -1.72 -0.33 0.00 -0.03 0.00 0.00 56.01 53.93 1hga n LEU 48 Cb 0.50 -0.34 0.10 0.00 -2.33 0.00 0.00 43.42 41.35 1hga n LEU 48 CO 0.47 0.84 0.75 -0.94 -1.33 0.00 0.00 177.39 177.18 1hga s SER 49 N -1.25 4.09 0.09 -1.43 1.04 -1.26 -4.84 113.70 110.14 1hga s SER 49 Ca 0.42 2.20 -0.34 0.00 0.48 0.00 0.00 55.95 58.71 1hga s SER 49 Cb 0.23 -2.57 -0.13 0.00 0.10 0.00 0.00 66.02 63.65 1hga s SER 49 CO 0.31 -2.32 1.68 1.57 0.98 0.00 0.00 173.24 175.46 1hga n HIS 50 N -3.10 2.31 -1.11 5.02 -0.00 -1.26 0.01 115.22 117.10 1hga n HIS 50 Ca 0.12 0.16 -0.04 0.00 0.46 0.00 0.00 57.72 58.43 1hga n HIS 50 Cb 0.51 -2.59 -0.02 0.00 -0.12 0.00 0.00 29.99 27.78 1hga n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1hga n GLY 51 N 3.75 0.66 3.73 1.57 0.00 -1.26 -4.99 105.19 108.65 1hga n GLY 51 Ca 0.19 -0.44 -0.37 0.00 0.00 0.00 0.00 46.02 45.40 1hga n GLY 51 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1hga s SER 52 N -2.54 4.66 0.21 1.61 1.04 0.10 -4.87 113.70 113.91 1hga s SER 52 Ca 0.00 2.66 0.11 0.00 0.48 0.00 0.00 55.95 59.20 1hga s SER 52 Cb 0.00 -2.62 0.02 0.00 0.10 0.00 0.00 66.02 63.52 1hga s SER 52 CO 0.00 -1.97 1.41 0.00 0.98 0.00 0.00 173.24 173.66 1hga h ALA 53 N 0.65 0.58 -0.10 5.32 0.00 -1.88 -2.05 119.26 121.78 1hga h ALA 53 Ca -0.51 -0.67 -0.02 0.00 0.00 0.00 0.00 54.91 53.71 1hga h ALA 53 Cb 1.33 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 19.00 1hga h ALA 53 CO 0.54 0.92 -0.02 1.96 0.00 0.00 0.00 179.25 182.65 1hga h GLN 54 N 0.00 0.18 0.38 0.00 4.20 -1.91 0.55 115.11 118.52 1hga h GLN 54 Ca -0.01 -0.07 -0.01 0.00 0.06 0.00 0.00 58.65 58.62 1hga h GLN 54 Cb 1.49 -0.01 -0.01 0.00 0.30 0.00 0.00 27.48 29.26 1hga h GLN 54 CO 0.10 0.48 -0.24 0.28 -0.67 0.00 0.00 178.83 178.77 1hga h VAL 55 N -0.13 0.50 -0.39 -0.54 2.07 -1.78 0.99 116.25 116.98 1hga h VAL 55 Ca 0.03 0.00 0.08 0.00 0.82 0.00 0.00 66.70 67.63 1hga h VAL 55 Cb 0.40 0.50 -0.09 0.00 -1.52 0.00 0.00 31.29 30.59 1hga h VAL 55 CO 0.01 0.00 -0.26 0.11 0.02 0.00 0.00 177.57 177.45 1hga h LYS 56 N -0.60 -0.19 -0.05 1.57 1.57 -1.32 0.55 116.57 118.10 1hga h LYS 56 Ca -0.04 0.01 -0.00 0.00 -1.87 0.00 0.00 60.65 58.75 1hga h LYS 56 Cb 0.50 0.04 -0.00 0.00 0.08 0.00 0.00 32.23 32.85 1hga h LYS 56 CO 0.04 -0.13 0.03 0.78 -0.57 0.00 0.00 179.45 179.60 1hga h GLY 57 N -0.20 0.08 1.17 3.86 0.00 0.54 -2.71 103.07 105.80 1hga h GLY 57 Ca 0.18 -0.04 0.03 0.00 0.00 0.00 0.00 47.33 47.51 1hga h GLY 57 CO -0.50 0.03 0.49 0.84 0.00 0.00 0.00 176.54 177.40 1hga h HIS 58 N -0.02 0.87 -0.87 5.60 -0.00 0.19 -2.14 115.15 118.79 1hga h HIS 58 Ca 0.02 0.02 0.07 0.00 -0.00 0.00 0.00 60.37 60.48 1hga h HIS 58 Cb 0.09 -0.29 -0.07 0.00 -0.00 0.00 0.00 27.41 27.14 1hga h HIS 58 CO -0.04 0.51 0.53 0.78 -0.00 0.00 0.00 177.93 179.71 1hga h GLY 59 N 0.91 1.33 1.10 5.26 0.00 0.37 -1.09 103.07 110.95 1hga h GLY 59 Ca 0.29 -0.38 -0.12 0.00 0.00 0.00 0.00 47.33 47.13 1hga h GLY 59 CO -0.08 0.23 -0.11 1.70 0.00 0.00 0.00 176.54 178.28 1hga h LYS 60 N 0.94 1.05 0.11 4.80 3.64 -1.13 0.40 116.57 126.38 1hga h LYS 60 Ca 0.39 -0.39 0.01 0.00 -1.27 0.00 0.00 60.65 59.40 1hga h LYS 60 Cb 0.24 -0.07 -0.03 0.00 -0.41 0.00 0.00 32.23 31.97 1hga h LYS 60 CO -0.20 1.08 -0.20 0.87 -2.27 0.00 0.00 179.45 178.74 1hga h LYS 61 N 0.93 -0.36 0.10 1.90 1.57 -0.83 0.20 116.57 120.08 1hga h LYS 61 Ca 0.14 0.02 -0.00 0.00 -1.87 0.00 0.00 60.65 58.95 1hga h LYS 61 Cb 0.68 0.08 -0.00 0.00 0.08 0.00 0.00 32.23 33.07 1hga h LYS 61 CO 0.05 -0.24 -0.07 0.28 -0.57 0.00 0.00 179.45 178.90 1hga h VAL 62 N -0.37 0.85 -0.34 0.50 2.07 -1.20 -0.27 116.25 117.49 1hga h VAL 62 Ca 0.03 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.61 1hga h VAL 62 Cb 0.39 0.85 -0.08 0.00 -1.52 0.00 0.00 31.29 30.93 1hga h VAL 62 CO -0.11 0.00 -0.46 0.00 0.02 0.00 0.00 177.57 177.02 1hga h ALA 63 N 0.73 -0.55 -0.78 1.67 0.00 -0.70 0.53 119.26 120.15 1hga h ALA 63 Ca -0.01 0.03 0.10 0.00 0.00 0.00 0.00 54.91 55.04 1hga h ALA 63 Cb 0.15 0.92 -0.08 0.00 0.00 0.00 0.00 17.79 18.78 1hga h ALA 63 CO 0.01 -0.92 0.42 -0.44 0.00 0.00 0.00 179.25 178.31 1hga h ASP 64 N -0.39 0.56 -0.41 0.00 3.32 -0.43 0.12 116.42 119.18 1hga h ASP 64 Ca 0.11 0.06 -0.05 0.00 0.02 0.00 0.00 57.03 57.17 1hga h ASP 64 Cb 0.60 -0.04 -0.02 0.00 0.22 0.00 0.00 39.33 40.09 1hga h ASP 64 CO -0.54 0.30 0.11 0.00 -1.72 0.00 0.00 179.24 177.39 1hga h ALA 65 N 1.47 1.28 -0.62 3.45 0.00 0.44 -1.70 119.26 123.58 1hga h ALA 65 Ca 0.39 -0.19 -0.05 0.00 0.00 0.00 0.00 54.91 55.06 1hga h ALA 65 Cb 0.42 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.99 1hga h ALA 65 CO -0.28 0.50 0.21 -0.07 0.00 0.00 0.00 179.25 179.61 1hga h LEU 66 N 0.71 0.89 -1.17 0.00 4.07 0.11 0.14 115.31 120.06 1hga h LEU 66 Ca 0.16 -0.20 0.01 0.00 0.08 0.00 0.00 57.88 57.93 1hga h LEU 66 Cb 0.28 -0.23 -0.04 0.00 1.08 0.00 0.00 40.66 41.75 1hga h LEU 66 CO -0.00 0.85 0.56 0.74 -1.08 0.00 0.00 178.44 179.51 1hga h THR 67 N 0.88 1.21 -0.03 0.22 2.02 -0.39 0.15 112.91 116.97 1hga h THR 67 Ca 0.20 -0.39 -0.13 0.00 0.77 0.00 0.00 66.41 66.86 1hga h THR 67 Cb 0.27 -0.03 -0.02 0.00 -1.74 0.00 0.00 68.15 66.63 1hga h THR 67 CO -0.01 0.21 -0.60 -1.13 0.37 0.00 0.00 175.52 174.36 1hga h ASN 68 N 1.15 0.10 0.01 4.18 -1.24 -0.69 -1.30 115.58 117.78 1hga h ASN 68 Ca 0.31 -0.06 -0.00 0.00 0.71 0.00 0.00 56.30 57.27 1hga h ASN 68 Cb -0.12 -0.03 0.00 0.00 0.73 0.00 0.00 38.32 38.90 1hga h ASN 68 CO -0.07 0.68 -0.00 0.00 -1.29 0.00 0.00 177.43 176.74 1hga h ALA 69 N 1.33 -0.01 -0.89 1.57 0.00 0.58 -1.82 119.26 120.01 1hga h ALA 69 Ca -0.01 -0.13 0.03 0.00 0.00 0.00 0.00 54.91 54.81 1hga h ALA 69 Cb 1.07 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.82 1hga h ALA 69 CO 0.08 -0.38 0.58 0.28 0.00 0.00 0.00 179.25 179.81 1hga h VAL 70 N -0.26 1.15 -0.49 0.00 2.07 -0.64 -0.59 116.25 117.48 1hga h VAL 70 Ca -0.00 -0.39 -0.07 0.00 0.82 0.00 0.00 66.70 67.07 1hga h VAL 70 Cb 0.25 -0.07 -0.02 0.00 -1.52 0.00 0.00 31.29 29.93 1hga h VAL 70 CO 0.00 0.20 0.03 0.00 0.02 0.00 0.00 177.57 177.83 1hga h ALA 71 N 1.37 1.14 -0.99 1.67 0.00 -1.15 -3.16 119.26 118.14 1hga h ALA 71 Ca 0.35 -0.25 -0.61 0.00 0.00 0.00 0.00 54.91 54.41 1hga h ALA 71 Cb -0.00 -0.20 -0.38 0.00 0.00 0.00 0.00 17.79 17.21 1hga h ALA 71 CO -0.12 0.56 -0.23 0.72 0.00 0.00 0.00 179.25 180.19 1hga n HIS 72 N -4.23 3.02 -0.24 0.00 -0.00 -0.69 -4.80 115.22 108.27 1hga n HIS 72 Ca 0.03 -2.60 0.21 0.00 -0.00 0.00 0.00 57.72 55.36 1hga n HIS 72 Cb 0.28 -0.63 0.55 0.00 -0.00 0.00 0.00 29.99 30.19 1hga n HIS 72 CO 0.00 0.00 0.00 -0.24 -0.00 0.00 0.00 176.34 176.10 1hga h VAL 73 N 1.98 0.63 -0.01 1.59 3.04 -1.10 -0.18 116.25 122.21 1hga h VAL 73 Ca 0.43 -0.11 0.00 0.00 -1.01 0.00 0.00 66.70 66.01 1hga h VAL 73 Cb 1.10 0.28 0.00 0.00 -2.01 0.00 0.00 31.29 30.65 1hga h VAL 73 CO 1.04 0.06 -0.06 0.47 -1.01 0.00 0.00 177.57 178.06 1hga n ASP 74 N -4.48 0.75 -2.58 3.17 8.00 -1.26 -4.18 116.55 115.98 1hga n ASP 74 Ca 0.20 -1.00 -0.01 0.00 0.71 0.00 0.00 54.79 54.69 1hga n ASP 74 Cb 0.77 -0.01 0.07 0.00 -0.02 0.00 0.00 41.12 41.93 1hga n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1hga n ASP 75 N -0.57 0.17 -0.20 -2.24 2.03 -0.16 -4.99 116.55 110.61 1hga n ASP 75 Ca 0.18 -2.10 0.00 0.00 0.52 0.00 0.00 54.79 53.39 1hga n ASP 75 Cb 0.27 0.04 0.09 0.00 -0.72 0.00 0.00 41.12 40.80 1hga n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1hga h MET 76 N 1.71 0.11 -0.80 -0.67 2.86 -1.51 0.29 114.93 116.92 1hga h MET 76 Ca -0.29 -0.01 0.19 0.00 -2.06 0.00 0.00 59.70 57.53 1hga h MET 76 Cb 1.33 -0.02 -0.14 0.00 0.06 0.00 0.00 31.60 32.83 1hga h MET 76 CO 0.00 0.07 0.06 -1.35 1.06 0.00 0.00 176.91 176.75 1hga h PRO 77 N 0.11 0.12 0.19 -0.22 0.11 -1.94 1.21 132.00 131.58 1hga h PRO 77 Ca 0.31 -0.01 -0.32 0.00 0.11 0.00 0.00 66.00 66.09 1hga h PRO 77 Cb 0.49 -0.03 0.03 0.00 0.11 0.00 0.00 31.00 31.61 1hga h PRO 77 CO -0.51 0.08 -1.36 -0.91 -0.21 0.00 0.00 178.00 175.08 1hga h ASN 78 N 0.13 0.82 -0.17 -2.05 4.21 -1.65 -1.08 115.58 115.79 1hga h ASN 78 Ca 0.46 -0.82 -0.05 0.00 1.21 0.00 0.00 56.30 57.09 1hga h ASN 78 Cb 0.84 -0.26 -0.02 0.00 -1.12 0.00 0.00 38.32 37.76 1hga h ASN 78 CO -0.68 1.63 -0.04 0.00 -1.29 0.00 0.00 177.43 177.06 1hga h ALA 79 N 0.26 1.40 -0.43 -0.83 0.00 0.95 -3.18 119.26 117.43 1hga h ALA 79 Ca -0.22 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.49 1hga h ALA 79 Cb 2.05 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 19.71 1hga h ALA 79 CO 0.25 0.42 0.00 1.28 0.00 0.00 0.00 179.25 181.21 1hga n LEU 80 N -4.28 3.68 -0.08 0.00 4.77 0.40 -4.75 117.00 116.74 1hga n LEU 80 Ca 0.01 -2.36 -0.06 0.00 -0.03 0.00 0.00 56.01 53.57 1hga n LEU 80 Cb 0.25 -0.41 -0.00 0.00 -2.33 0.00 0.00 43.42 40.93 1hga n LEU 80 CO 0.39 0.76 0.79 0.77 -1.33 0.00 0.00 177.39 178.76 1hga h SER 81 N 2.62 -0.37 -0.80 -1.43 4.64 -1.17 -1.17 113.55 115.88 1hga h SER 81 Ca 0.00 0.10 0.05 0.00 -0.47 0.00 0.00 61.79 61.47 1hga h SER 81 Cb 1.10 0.22 -0.05 0.00 -0.31 0.00 0.00 62.40 63.36 1hga h SER 81 CO 0.11 -0.13 0.52 0.00 -0.87 0.00 0.00 176.83 176.46 1hga h ALA 82 N 1.25 1.57 -0.17 5.18 0.00 -1.85 -1.19 119.26 124.05 1hga h ALA 82 Ca 0.16 -0.03 -0.15 0.00 0.00 0.00 0.00 54.91 54.89 1hga h ALA 82 Cb 0.27 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 1hga h ALA 82 CO -0.34 0.33 -0.52 1.25 0.00 0.00 0.00 179.25 179.97 1hga h LEU 83 N 0.92 0.52 -0.35 0.00 5.85 -1.73 -0.79 115.31 119.74 1hga h LEU 83 Ca 0.33 -0.27 -0.08 0.00 0.84 0.00 0.00 57.88 58.70 1hga h LEU 83 Cb 0.14 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 41.01 1hga h LEU 83 CO -0.11 0.95 -0.11 0.28 -0.34 0.00 0.00 178.44 179.11 1hga h SER 84 N 0.37 0.70 -0.27 1.25 0.02 -0.76 0.14 113.55 115.01 1hga h SER 84 Ca 0.01 -0.38 0.03 0.00 -0.84 0.00 0.00 61.79 60.61 1hga h SER 84 Cb 1.03 -0.19 -0.03 0.00 0.14 0.00 0.00 62.40 63.35 1hga h SER 84 CO 0.09 0.92 0.09 0.44 -1.14 0.00 0.00 176.83 177.23 1hga h ASP 85 N 0.47 0.10 0.06 3.07 3.32 -1.09 0.17 116.42 122.52 1hga h ASP 85 Ca 0.08 0.03 0.02 0.00 0.02 0.00 0.00 57.03 57.18 1hga h ASP 85 Cb 0.63 0.02 -0.03 0.00 0.22 0.00 0.00 39.33 40.17 1hga h ASP 85 CO 0.04 0.09 -0.20 0.25 -1.72 0.00 0.00 179.24 177.70 1hga h LEU 86 N 0.21 -0.56 -0.30 1.55 5.85 -0.87 0.17 115.31 121.37 1hga h LEU 86 Ca 0.12 0.07 -0.07 0.00 0.84 0.00 0.00 57.88 58.84 1hga h LEU 86 Cb 0.09 0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.33 1hga h LEU 86 CO -0.13 -0.27 -0.10 0.45 -0.34 0.00 0.00 178.44 178.05 1hga h HIS 87 N -0.35 0.67 -0.42 1.25 3.86 -0.78 -1.32 115.15 118.06 1hga h HIS 87 Ca 0.04 -0.16 -0.08 0.00 -1.16 0.00 0.00 60.37 59.01 1hga h HIS 87 Cb 0.39 -0.16 -0.01 0.00 1.06 0.00 0.00 27.41 28.69 1hga h HIS 87 CO -0.21 0.80 -0.05 0.00 0.86 0.00 0.00 177.93 179.33 1hga h ALA 88 N 0.77 0.57 0.00 2.45 0.00 -0.60 1.05 119.26 123.50 1hga h ALA 88 Ca 0.07 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 54.69 1hga h ALA 88 Cb 0.60 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.24 1hga h ALA 88 CO 0.04 0.40 -1.77 0.72 0.00 0.00 0.00 179.25 178.64 1hga n HIS 89 N -4.37 0.00 -0.01 0.00 8.25 0.58 -4.49 115.22 115.19 1hga n HIS 89 Ca -0.01 0.00 -0.05 0.00 -0.26 0.00 0.00 57.72 57.41 1hga n HIS 89 Cb 0.33 -0.39 -0.02 0.00 1.12 0.00 0.00 29.99 31.03 1hga n HIS 89 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 1hga n LYS 90 N -2.09 0.16 0.18 -0.41 4.81 -0.61 -4.85 118.16 115.34 1hga n LYS 90 Ca -0.03 0.07 -0.12 0.00 -0.87 0.00 0.00 58.31 57.36 1hga n LYS 90 Cb 0.48 -0.78 -0.07 0.00 0.02 0.00 0.00 35.03 34.69 1hga n LYS 90 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 1hga h LEU 91 N -0.29 -0.42 -1.36 3.14 3.38 -1.38 -3.48 115.31 114.90 1hga h LEU 91 Ca -0.07 -0.14 -0.39 0.00 0.09 0.00 0.00 57.88 57.38 1hga h LEU 91 Cb 0.59 0.11 0.11 0.00 0.09 0.00 0.00 40.66 41.56 1hga h LEU 91 CO -0.04 0.00 -0.76 0.54 0.09 0.00 0.00 178.44 178.28 1hga n ARG 92 N -5.14 -6.53 -2.17 1.13 1.74 0.36 -4.95 116.66 101.11 1hga n ARG 92 Ca -0.09 0.76 -0.42 0.00 -0.77 0.00 0.00 57.85 57.34 1hga n ARG 92 Cb 0.27 -5.69 -0.03 0.00 -1.02 0.00 0.00 32.46 26.00 1hga n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1hga s VAL 93 N -3.40 3.18 0.12 1.55 1.01 -1.26 -4.94 120.40 116.67 1hga s VAL 93 Ca 0.26 0.91 -0.32 0.00 0.00 0.00 0.00 61.98 62.83 1hga s VAL 93 Cb -0.12 -3.58 -0.12 0.00 0.00 0.00 0.00 36.38 32.56 1hga s VAL 93 CO 0.76 0.11 1.79 -0.67 0.00 0.00 0.00 175.10 177.08 1hga n ASP 94 N 3.22 3.84 -0.46 3.32 -0.08 -1.26 -4.86 116.55 120.27 1hga n ASP 94 Ca 0.09 1.01 0.38 0.00 -1.51 0.00 0.00 54.79 54.76 1hga n ASP 94 Cb 0.42 -1.52 0.66 0.00 2.34 0.00 0.00 41.12 43.03 1hga n ASP 94 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 1hga h PRO 95 N 7.93 0.08 0.00 -0.67 0.11 -2.00 0.12 132.00 137.57 1hga h PRO 95 Ca -0.46 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.65 1hga h PRO 95 Cb 1.23 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.32 1hga h PRO 95 CO 0.94 0.05 0.00 -0.24 -0.21 0.00 0.00 178.00 178.54 1hga h VAL 96 N 0.08 0.00 0.00 3.15 3.04 -2.03 -2.34 116.25 118.16 1hga h VAL 96 Ca 0.82 -0.00 -0.11 0.00 -1.01 0.00 0.00 66.70 66.39 1hga h VAL 96 Cb 2.63 0.84 -0.02 0.00 -2.01 0.00 0.00 31.29 32.74 1hga h VAL 96 CO -0.37 0.00 -0.54 0.78 -1.01 0.00 0.00 177.57 176.43 1hga h ASN 97 N 0.00 0.00 -0.14 3.17 4.21 -1.11 -3.17 115.58 118.54 1hga h ASN 97 Ca 0.00 0.00 0.03 0.00 1.21 0.00 0.00 56.30 57.54 1hga h ASN 97 Cb 0.01 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.20 1hga h ASN 97 CO 0.00 0.54 0.10 -0.26 -1.29 0.00 0.00 177.43 176.52 1hga h PHE 98 N 0.00 0.05 -0.09 1.19 -1.00 -1.59 -1.43 116.94 114.07 1hga h PHE 98 Ca -0.01 0.00 -0.23 0.00 2.81 0.00 0.00 57.97 60.54 1hga h PHE 98 Cb 1.20 -0.02 0.01 0.00 3.61 0.00 0.00 35.95 40.75 1hga h PHE 98 CO 0.00 0.03 -0.87 0.87 -1.61 0.00 0.00 178.31 176.73 1hga h LYS 99 N 0.05 0.70 -0.56 1.51 1.57 -1.72 -2.06 116.57 116.06 1hga h LYS 99 Ca 0.06 -0.63 -0.10 0.00 -1.87 0.00 0.00 60.65 58.11 1hga h LYS 99 Cb 0.19 0.15 -0.02 0.00 0.08 0.00 0.00 32.23 32.63 1hga h LYS 99 CO -0.00 1.24 -0.05 -0.07 -0.57 0.00 0.00 179.45 179.99 1hga h LEU 100 N 0.44 1.01 -0.27 2.94 3.38 -1.36 -2.25 115.31 119.20 1hga h LEU 100 Ca -0.08 -0.33 -0.11 0.00 0.09 0.00 0.00 57.88 57.45 1hga h LEU 100 Cb 1.50 -0.27 -0.00 0.00 0.09 0.00 0.00 40.66 41.98 1hga h LEU 100 CO 0.17 1.09 -0.28 0.25 0.09 0.00 0.00 178.44 179.77 1hga h LEU 101 N 0.90 0.70 -0.51 1.67 5.85 -1.48 -2.51 115.31 119.94 1hga h LEU 101 Ca 0.15 -0.48 0.06 0.00 0.84 0.00 0.00 57.88 58.45 1hga h LEU 101 Cb 0.61 -0.20 -0.05 0.00 0.37 0.00 0.00 40.66 41.39 1hga h LEU 101 CO 0.04 1.04 0.22 0.28 -0.34 0.00 0.00 178.44 179.68 1hga h SER 102 N 0.38 0.28 -0.51 1.25 0.02 -1.34 -0.83 113.55 112.81 1hga h SER 102 Ca 0.04 0.05 0.04 0.00 -0.84 0.00 0.00 61.79 61.08 1hga h SER 102 Cb 0.84 0.00 -0.04 0.00 0.14 0.00 0.00 62.40 63.34 1hga h SER 102 CO 0.07 0.19 0.26 -0.74 -1.14 0.00 0.00 176.83 175.47 1hga h HIS 103 N 0.43 0.48 -0.31 3.45 -0.00 -1.35 -1.90 115.15 115.95 1hga h HIS 103 Ca 0.24 0.02 -0.01 0.00 -0.00 0.00 0.00 60.37 60.62 1hga h HIS 103 Cb 0.21 -0.14 -0.02 0.00 -0.00 0.00 0.00 27.41 27.46 1hga h HIS 103 CO -0.13 0.23 0.16 0.00 -0.00 0.00 0.00 177.93 178.20 1hga h LEU 105 N 0.43 0.12 -0.07 0.00 5.85 -0.60 -1.87 115.31 119.16 1hga h LEU 105 Ca 0.11 -0.10 -0.04 0.00 0.84 0.00 0.00 57.88 58.69 1hga h LEU 105 Cb 0.02 -0.04 -0.00 0.00 0.37 0.00 0.00 40.66 41.02 1hga h LEU 105 CO -0.02 0.89 -0.12 0.25 -0.34 0.00 0.00 178.44 179.11 1hga h LEU 106 N 0.05 0.23 -0.02 2.25 5.85 -0.52 -1.77 115.31 121.38 1hga h LEU 106 Ca -0.02 -0.54 -0.00 0.00 0.84 0.00 0.00 57.88 58.16 1hga h LEU 106 Cb 1.44 -0.07 -0.00 0.00 0.37 0.00 0.00 40.66 42.41 1hga h LEU 106 CO 0.12 0.72 0.01 0.58 -0.34 0.00 0.00 178.44 179.53 1hga h VAL 107 N -0.25 1.05 -0.39 1.05 2.07 -1.17 0.71 116.25 119.31 1hga h VAL 107 Ca 0.01 -0.15 0.08 0.00 0.82 0.00 0.00 66.70 67.46 1hga h VAL 107 Cb 0.67 1.12 -0.09 0.00 -1.52 0.00 0.00 31.29 31.47 1hga h VAL 107 CO 0.03 0.04 -0.28 0.74 0.02 0.00 0.00 177.57 178.12 1hga h THR 108 N -0.03 0.29 -0.48 2.57 2.02 -1.33 -0.86 112.91 115.09 1hga h THR 108 Ca 0.01 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.18 1hga h THR 108 Cb 0.06 0.29 -0.02 0.00 -1.74 0.00 0.00 68.15 66.74 1hga h THR 108 CO -0.00 0.00 0.27 -0.07 0.37 0.00 0.00 175.52 176.08 1hga h LEU 109 N -0.21 0.60 -0.72 2.58 3.38 -1.20 -2.36 115.31 117.38 1hga h LEU 109 Ca 0.18 -0.09 0.04 0.00 0.09 0.00 0.00 57.88 58.10 1hga h LEU 109 Cb 0.50 -0.15 -0.05 0.00 0.09 0.00 0.00 40.66 41.05 1hga h LEU 109 CO -0.52 0.51 0.44 0.00 0.09 0.00 0.00 178.44 178.97 1hga h ALA 110 N 1.11 0.95 0.00 1.53 0.00 0.05 0.81 119.26 123.72 1hga h ALA 110 Ca 0.17 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 1hga h ALA 110 Cb 0.05 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 17.62 1hga h ALA 110 CO -0.03 0.20 -0.06 0.00 0.00 0.00 0.00 179.25 179.36 1hga h ALA 111 N 1.32 1.01 0.00 0.00 0.00 -1.04 -3.23 119.26 117.33 1hga h ALA 111 Ca 0.30 -0.06 -0.04 0.00 0.00 0.00 0.00 54.91 55.11 1hga h ALA 111 Cb 0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 1hga h ALA 111 CO -0.13 0.08 -1.59 0.72 0.00 0.00 0.00 179.25 178.33 1hga n HIS 112 N -3.18 0.00 -2.96 0.00 8.25 -0.90 -4.76 115.22 111.66 1hga n HIS 112 Ca 0.01 0.00 -0.24 0.00 -0.26 0.00 0.00 57.72 57.23 1hga n HIS 112 Cb 0.35 -0.33 -0.03 0.00 1.12 0.00 0.00 29.99 31.10 1hga n HIS 112 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 1hga n LEU 113 N -2.02 3.31 -0.30 2.41 4.77 0.24 -4.98 117.00 120.44 1hga n LEU 113 Ca -0.05 -5.37 -0.09 0.00 -0.03 0.00 0.00 56.01 50.47 1hga n LEU 113 Cb 0.42 -0.13 -0.08 0.00 -2.33 0.00 0.00 43.42 41.30 1hga n LEU 113 CO 0.25 2.30 0.49 1.55 -1.33 0.00 0.00 177.39 180.64 1hga h PRO 114 N 2.95 -0.03 -0.20 3.23 0.13 -1.80 -0.09 132.00 136.19 1hga h PRO 114 Ca 0.13 0.00 0.03 0.00 -0.87 0.00 0.00 66.00 65.28 1hga h PRO 114 Cb 0.70 0.01 -0.01 0.00 0.13 0.00 0.00 31.00 31.83 1hga h PRO 114 CO 0.71 -0.02 0.14 0.00 -0.23 0.00 0.00 178.00 178.60 1hga h ALA 115 N 0.09 2.00 0.00 -0.56 0.00 -1.93 -3.12 119.26 115.74 1hga h ALA 115 Ca 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.02 1hga h ALA 115 Cb 0.33 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.08 1hga h ALA 115 CO -0.69 -0.03 -1.32 -0.85 0.00 0.00 0.00 179.25 176.35 1hga n GLU 116 N -4.50 0.32 -2.00 0.00 0.00 -0.53 -4.64 120.64 109.29 1hga n GLU 116 Ca 0.01 -0.06 -0.42 0.00 0.00 0.00 0.00 57.16 56.69 1hga n GLU 116 Cb 0.17 -1.54 -0.00 0.00 0.00 0.00 0.00 31.44 30.06 1hga n GLU 116 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.13 177.47 1hga n PHE 117 N -1.92 3.10 -2.09 -1.84 7.35 -0.16 -4.71 117.46 117.18 1hga n PHE 117 Ca 0.01 -2.88 -0.32 0.00 -0.76 0.00 0.00 57.45 53.50 1hga n PHE 117 Cb 0.45 -2.21 -0.01 0.00 0.35 0.00 0.00 39.48 38.05 1hga n PHE 117 CO 0.00 0.00 0.00 0.99 -0.76 0.00 0.00 176.76 176.99 1hga s THR 118 N 1.49 4.58 0.26 -2.13 2.01 -1.26 -4.76 115.64 115.84 1hga s THR 118 Ca 0.45 1.02 -0.01 0.00 0.31 0.00 0.00 61.69 63.46 1hga s THR 118 Cb 0.13 -3.78 0.25 0.00 0.01 0.00 0.00 72.50 69.11 1hga s THR 118 CO -0.04 -0.92 1.71 -0.65 -0.69 0.00 0.00 174.62 174.03 1hga h PRO 119 N 0.23 0.41 -0.26 4.92 0.11 -1.98 0.81 132.00 136.24 1hga h PRO 119 Ca -0.45 -0.02 -0.13 0.00 0.11 0.00 0.00 66.00 65.50 1hga h PRO 119 Cb 1.19 -0.09 -0.01 0.00 0.11 0.00 0.00 31.00 32.20 1hga h PRO 119 CO 0.61 0.27 -0.37 0.00 -0.21 0.00 0.00 178.00 178.30 1hga h ALA 120 N 1.62 0.86 0.06 -0.75 0.00 -1.96 -0.29 119.26 118.79 1hga h ALA 120 Ca 0.47 -0.42 -0.25 0.00 0.00 0.00 0.00 54.91 54.70 1hga h ALA 120 Cb 0.79 -0.11 0.01 0.00 0.00 0.00 0.00 17.79 18.47 1hga h ALA 120 CO -0.46 0.64 -1.08 0.28 0.00 0.00 0.00 179.25 178.62 1hga h VAL 121 N 0.50 1.41 -0.19 0.00 2.07 -1.14 -2.68 116.25 116.22 1hga h VAL 121 Ca 0.05 -2.64 0.01 0.00 0.82 0.00 0.00 66.70 64.95 1hga h VAL 121 Cb 0.87 2.62 -0.02 0.00 -1.52 0.00 0.00 31.29 33.25 1hga h VAL 121 CO 0.07 0.78 0.09 -0.74 0.02 0.00 0.00 177.57 177.80 1hga h HIS 122 N 0.19 0.17 -0.54 1.57 6.17 0.66 -1.57 115.15 121.80 1hga h HIS 122 Ca -0.11 0.01 0.02 0.00 0.71 0.00 0.00 60.37 61.00 1hga h HIS 122 Cb 1.75 -0.05 -0.03 0.00 2.52 0.00 0.00 27.41 31.60 1hga h HIS 122 CO 0.07 0.10 0.33 0.00 0.71 0.00 0.00 177.93 179.13 1hga h ALA 123 N 1.10 0.70 0.23 5.26 0.00 -1.03 -2.11 119.26 123.41 1hga h ALA 123 Ca 0.08 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 1hga h ALA 123 Cb 0.02 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.65 1hga h ALA 123 CO -0.06 0.05 -0.11 0.77 0.00 0.00 0.00 179.25 179.90 1hga h SER 124 N 0.66 -0.27 -0.88 0.00 0.02 -1.22 -2.34 113.55 109.53 1hga h SER 124 Ca 0.22 -0.09 0.00 0.00 -0.84 0.00 0.00 61.79 61.08 1hga h SER 124 Cb 0.01 0.07 -0.04 0.00 0.14 0.00 0.00 62.40 62.58 1hga h SER 124 CO -0.09 -0.08 0.55 -0.07 -1.14 0.00 0.00 176.83 176.00 1hga h LEU 125 N -0.44 1.03 -0.44 5.07 3.38 -1.28 0.15 115.31 122.78 1hga h LEU 125 Ca -0.03 -0.05 0.02 0.00 0.09 0.00 0.00 57.88 57.92 1hga h LEU 125 Cb 0.34 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 40.79 1hga h LEU 125 CO 0.05 0.77 0.25 -0.78 0.09 0.00 0.00 178.44 178.83 1hga h ASP 126 N 1.20 0.39 -0.51 -0.43 3.58 -1.30 1.00 116.42 120.35 1hga h ASP 126 Ca 0.32 0.01 -0.10 0.00 0.42 0.00 0.00 57.03 57.68 1hga h ASP 126 Cb -0.09 -0.07 -0.02 0.00 1.72 0.00 0.00 39.33 40.87 1hga h ASP 126 CO -0.06 0.28 -0.08 0.11 -2.88 0.00 0.00 179.24 176.61 1hga h LYS 127 N 0.50 0.96 0.39 0.28 1.57 -0.80 -1.80 116.57 117.66 1hga h LYS 127 Ca 0.18 -0.34 -0.01 0.00 -1.87 0.00 0.00 60.65 58.61 1hga h LYS 127 Cb 0.04 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.27 1hga h LYS 127 CO -0.10 1.01 -0.36 0.35 -0.57 0.00 0.00 179.45 179.78 1hga h PHE 128 N 0.82 -1.00 -0.82 -1.35 3.57 -0.15 -0.80 116.94 117.21 1hga h PHE 128 Ca 0.14 0.01 0.14 0.00 3.53 0.00 0.00 57.97 61.78 1hga h PHE 128 Cb 0.63 0.39 -0.06 0.00 2.79 0.00 0.00 35.95 39.70 1hga h PHE 128 CO 0.05 -0.49 0.54 -0.07 -2.23 0.00 0.00 178.31 176.11 1hga h LEU 129 N -0.74 0.53 -0.43 0.59 3.38 -0.82 0.27 115.31 118.09 1hga h LEU 129 Ca -0.05 0.03 -0.06 0.00 0.09 0.00 0.00 57.88 57.89 1hga h LEU 129 Cb 0.64 -0.08 -0.02 0.00 0.09 0.00 0.00 40.66 41.29 1hga h LEU 129 CO -0.03 0.28 0.02 0.00 0.09 0.00 0.00 178.44 178.79 1hga h ALA 130 N 1.62 0.58 -0.06 1.53 0.00 -0.96 -0.87 119.26 121.10 1hga h ALA 130 Ca 0.41 -0.26 -0.18 0.00 0.00 0.00 0.00 54.91 54.88 1hga h ALA 130 Cb 0.76 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.38 1hga h ALA 130 CO -0.16 0.35 -0.74 0.66 0.00 0.00 0.00 179.25 179.36 1hga h SER 131 N 0.59 0.39 -0.34 0.00 4.64 0.38 -0.97 113.55 118.25 1hga h SER 131 Ca 0.12 -0.26 -0.00 0.00 -0.47 0.00 0.00 61.79 61.18 1hga h SER 131 Cb 0.46 -0.12 -0.02 0.00 -0.31 0.00 0.00 62.40 62.42 1hga h SER 131 CO 0.02 1.00 0.20 0.58 -0.87 0.00 0.00 176.83 177.75 1hga h VAL 132 N 0.22 1.13 -0.46 0.95 2.07 -0.89 -1.09 116.25 118.17 1hga h VAL 132 Ca -0.03 -0.31 0.04 0.00 0.82 0.00 0.00 66.70 67.22 1hga h VAL 132 Cb 1.31 0.71 -0.04 0.00 -1.52 0.00 0.00 31.29 31.75 1hga h VAL 132 CO 0.12 0.13 0.23 0.28 0.02 0.00 0.00 177.57 178.35 1hga h SER 133 N 0.44 0.34 -0.48 0.57 0.02 -1.00 -1.12 113.55 112.32 1hga h SER 133 Ca 0.12 0.02 0.00 0.00 -0.84 0.00 0.00 61.79 61.10 1hga h SER 133 Cb 0.03 -0.04 -0.02 0.00 0.14 0.00 0.00 62.40 62.51 1hga h SER 133 CO -0.02 0.24 0.30 0.74 -1.14 0.00 0.00 176.83 176.95 1hga h THR 134 N 0.47 1.13 -0.86 -2.27 2.02 -0.98 -2.04 112.91 110.38 1hga h THR 134 Ca 0.20 -0.27 -0.01 0.00 0.77 0.00 0.00 66.41 67.09 1hga h THR 134 Cb 0.10 0.46 -0.04 0.00 -1.74 0.00 0.00 68.15 66.93 1hga h THR 134 CO -0.14 0.13 0.49 0.58 0.37 0.00 0.00 175.52 176.95 1hga h VAL 135 N 0.64 1.24 0.00 3.16 2.07 -0.75 -0.30 116.25 122.32 1hga h VAL 135 Ca 0.17 -0.58 -0.13 0.00 0.82 0.00 0.00 66.70 66.99 1hga h VAL 135 Cb -0.04 0.06 -0.02 0.00 -1.52 0.00 0.00 31.29 29.77 1hga h VAL 135 CO -0.04 0.27 -0.61 -0.07 0.02 0.00 0.00 177.57 177.14 1hga h LEU 136 N 1.19 0.00 -2.10 2.57 3.38 -0.97 -3.22 115.31 116.16 1hga h LEU 136 Ca 0.31 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.28 1hga h LEU 136 Cb -0.00 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.75 1hga h LEU 136 CO -0.05 0.61 0.00 0.35 0.09 0.00 0.00 178.44 179.44 1hga n THR 137 N -3.76 0.36 0.26 0.22 -2.24 -0.79 -4.29 114.28 104.04 1hga n THR 137 Ca -0.01 -0.68 0.11 0.00 -2.27 0.00 0.00 64.05 61.20 1hga n THR 137 Cb 0.62 1.06 0.70 0.00 -2.10 0.00 0.00 70.33 70.61 1hga n THR 137 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1hga h SER 138 N 3.45 0.00 -0.45 3.42 4.64 -1.07 -2.94 113.55 120.60 1hga h SER 138 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1hga h SER 138 Cb 0.80 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.89 1hga h SER 138 CO 0.00 0.09 0.00 0.29 -0.87 0.00 0.00 176.83 176.34 1hga n LYS 139 N -4.02 3.29 0.07 4.77 5.02 -1.26 -4.66 118.16 121.37 1hga n LYS 139 Ca -0.02 -2.64 0.07 0.00 -2.02 0.00 0.00 58.31 53.69 1hga n LYS 139 Cb 0.18 -1.71 0.51 0.00 -0.02 0.00 0.00 35.03 33.99 1hga n LYS 139 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 1hga h TYR 140 N 2.84 0.33 0.00 2.13 -1.99 -1.83 -3.46 116.97 114.99 1hga h TYR 140 Ca 0.00 0.01 0.00 0.00 2.00 0.00 0.00 58.73 60.74 1hga h TYR 140 Cb 1.26 -0.11 0.00 0.00 2.00 0.00 0.00 36.73 39.88 1hga h TYR 140 CO 0.54 0.20 0.00 2.89 -0.00 0.00 0.00 178.16 181.79