#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1duo s LEU 2 N 0.00 3.03 0.76 6.55 1.02 -1.26 -5.10 118.68 123.68 1duo s LEU 2 Ca 0.00 -0.51 -0.11 0.00 0.02 0.00 0.00 54.13 53.53 1duo s LEU 2 Cb 0.00 -1.74 0.06 0.00 0.02 0.00 0.00 46.19 44.53 1duo s LEU 2 CO 0.00 0.12 1.12 -0.94 0.02 0.00 0.00 176.35 176.67 1duo s SER 3 N -2.71 4.86 0.24 2.29 1.04 -1.26 -4.90 113.70 113.26 1duo s SER 3 Ca 0.24 0.84 -0.06 0.00 0.48 0.00 0.00 55.95 57.46 1duo s SER 3 Cb -0.09 -1.46 0.30 0.00 0.10 0.00 0.00 66.02 64.87 1duo s SER 3 CO 0.15 -1.67 1.88 -0.08 0.98 0.00 0.00 173.24 174.50 1duo h GLU 4 N -0.85 1.09 0.00 4.02 4.57 -2.00 -1.36 114.58 120.05 1duo h GLU 4 Ca -0.45 -0.07 -0.04 0.00 -1.18 0.00 0.00 59.36 57.62 1duo h GLU 4 Cb 1.30 -0.25 -0.01 0.00 -0.16 0.00 0.00 28.75 29.64 1duo h GLU 4 CO 0.64 0.72 -0.19 0.78 -1.18 0.00 0.00 179.01 179.78 1duo h GLY 5 N 1.12 0.00 1.37 1.92 0.00 -1.99 -0.11 103.07 105.38 1duo h GLY 5 Ca 0.37 0.00 -0.22 0.00 0.00 0.00 0.00 47.33 47.47 1duo h GLY 5 CO -0.13 0.00 -0.86 0.83 0.00 0.00 0.00 176.54 176.38 1duo h GLU 6 N 0.00 0.60 -0.13 4.80 5.08 -1.64 -2.48 114.58 120.80 1duo h GLU 6 Ca -0.00 -0.55 -0.08 0.00 -1.00 0.00 0.00 59.36 57.72 1duo h GLU 6 Cb 0.73 0.14 -0.01 0.00 0.50 0.00 0.00 28.75 30.10 1duo h GLU 6 CO 0.03 1.17 -0.30 -1.49 -1.00 0.00 0.00 179.01 177.42 1duo h TRP 7 N 0.38 0.28 -0.26 4.33 4.06 -1.12 -1.45 115.95 122.16 1duo h TRP 7 Ca -0.07 -0.06 -0.11 0.00 2.06 0.00 0.00 58.89 60.71 1duo h TRP 7 Cb 1.49 -0.07 -0.01 0.00 -1.00 0.00 0.00 29.16 29.57 1duo h TRP 7 CO 0.07 0.53 -0.31 1.96 -3.56 0.00 0.00 178.44 177.13 1duo h GLN 8 N 0.22 0.55 0.00 0.49 4.20 -0.72 -1.31 115.11 118.54 1duo h GLN 8 Ca 0.03 -0.24 -0.07 0.00 0.06 0.00 0.00 58.65 58.43 1duo h GLN 8 Cb 0.64 -0.02 -0.01 0.00 0.30 0.00 0.00 27.48 28.39 1duo h GLN 8 CO 0.05 0.79 -0.35 -0.07 -0.67 0.00 0.00 178.83 178.58 1duo h LEU 9 N 0.47 0.00 -0.16 1.46 3.38 -1.09 0.20 115.31 119.57 1duo h LEU 9 Ca 0.06 0.00 -0.19 0.00 0.09 0.00 0.00 57.88 57.84 1duo h LEU 9 Cb 0.77 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.53 1duo h LEU 9 CO 0.06 0.35 -0.63 0.58 0.09 0.00 0.00 178.44 178.90 1duo h VAL 10 N 0.00 1.31 0.00 1.22 2.07 -0.28 -2.32 116.25 118.24 1duo h VAL 10 Ca -0.00 -1.86 -0.13 0.00 0.82 0.00 0.00 66.70 65.52 1duo h VAL 10 Cb 0.75 1.98 -0.02 0.00 -1.52 0.00 0.00 31.29 32.48 1duo h VAL 10 CO 0.05 0.58 -0.63 -0.07 0.02 0.00 0.00 177.57 177.51 1duo h LEU 11 N 0.41 0.00 -0.16 2.57 3.38 -1.16 0.13 115.31 120.47 1duo h LEU 11 Ca -0.03 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.86 1duo h LEU 11 Cb 1.26 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 42.01 1duo h LEU 11 CO 0.13 0.63 -0.21 -0.74 0.09 0.00 0.00 178.44 178.35 1duo h HIS 12 N 0.00 0.52 0.00 1.13 2.76 -0.51 -2.90 115.15 116.15 1duo h HIS 12 Ca -0.01 -0.17 -0.08 0.00 -2.20 0.00 0.00 60.37 57.91 1duo h HIS 12 Cb 1.13 -0.10 -0.01 0.00 1.55 0.00 0.00 27.41 29.97 1duo h HIS 12 CO 0.00 0.83 -0.39 -0.24 -1.30 0.00 0.00 177.93 176.83 1duo h VAL 13 N 0.06 0.93 -0.47 5.26 3.04 -1.30 -3.20 116.25 120.57 1duo h VAL 13 Ca 0.02 -1.54 -0.03 0.00 -1.01 0.00 0.00 66.70 64.13 1duo h VAL 13 Cb 0.77 1.93 -0.02 0.00 -2.01 0.00 0.00 31.29 31.95 1duo h VAL 13 CO 0.05 0.38 0.15 -0.25 -1.01 0.00 0.00 177.57 176.89 1duo h TRP 14 N 0.00 0.69 -1.01 3.17 2.91 -0.78 -1.97 115.95 118.96 1duo h TRP 14 Ca -0.00 -0.04 0.09 0.00 1.13 0.00 0.00 58.89 60.07 1duo h TRP 14 Cb 0.90 -0.21 -0.08 0.00 -0.51 0.00 0.00 29.16 29.26 1duo h TRP 14 CO 0.00 0.57 0.64 0.00 -1.03 0.00 0.00 178.44 178.62 1duo h ALA 15 N 1.49 1.46 -0.56 2.65 0.00 -1.51 0.35 119.26 123.14 1duo h ALA 15 Ca 0.16 -0.00 -0.08 0.00 0.00 0.00 0.00 54.91 54.98 1duo h ALA 15 Cb 0.20 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 1duo h ALA 15 CO -0.01 0.34 0.02 0.87 0.00 0.00 0.00 179.25 180.47 1duo h LYS 16 N 1.09 0.94 -0.53 0.00 1.79 -1.47 -2.32 116.57 116.07 1duo h LYS 16 Ca 0.47 -0.27 -0.04 0.00 -2.18 0.00 0.00 60.65 58.63 1duo h LYS 16 Cb 0.33 -0.10 -0.03 0.00 -1.58 0.00 0.00 32.23 30.85 1duo h LYS 16 CO -0.22 0.92 0.17 0.28 -1.08 0.00 0.00 179.45 179.52 1duo h VAL 17 N 0.87 1.21 0.00 0.50 2.07 -0.85 -1.33 116.25 118.73 1duo h VAL 17 Ca 0.17 -0.70 -0.00 0.00 0.82 0.00 0.00 66.70 66.99 1duo h VAL 17 Cb 0.49 0.62 -0.00 0.00 -1.52 0.00 0.00 31.29 30.88 1duo h VAL 17 CO 0.02 0.27 -0.00 -0.33 0.02 0.00 0.00 177.57 177.55 1duo h GLU 18 N 0.77 0.00 0.00 1.57 5.08 -0.48 -1.65 114.58 119.87 1duo h GLU 18 Ca 0.18 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.54 1duo h GLU 18 Cb 0.21 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.46 1duo h GLU 18 CO -0.01 0.00 0.00 0.00 -1.00 0.00 0.00 179.01 178.00 1duo n ALA 19 N -2.09 2.47 -2.74 3.43 0.00 -0.50 -4.22 120.51 116.86 1duo n ALA 19 Ca -0.02 -0.15 -0.08 0.00 0.00 0.00 0.00 53.44 53.19 1duo n ALA 19 Cb 0.11 -1.47 0.07 0.00 0.00 0.00 0.00 19.45 18.16 1duo n ALA 19 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1duo n ASP 20 N -1.20 -2.55 -0.08 0.00 4.64 -0.64 -5.03 116.55 111.68 1duo n ASP 20 Ca 0.16 -3.35 -0.09 0.00 -1.38 0.00 0.00 54.79 50.12 1duo n ASP 20 Cb 0.19 1.81 -0.02 0.00 -1.04 0.00 0.00 41.12 42.06 1duo n ASP 20 CO 0.00 0.00 0.00 0.58 -0.82 0.00 0.00 177.20 176.96 1duo h VAL 21 N 2.84 1.10 -0.67 5.18 2.07 -1.68 0.05 116.25 125.13 1duo h VAL 21 Ca -0.14 -0.23 0.10 0.00 0.82 0.00 0.00 66.70 67.25 1duo h VAL 21 Cb 1.07 0.76 -0.08 0.00 -1.52 0.00 0.00 31.29 31.52 1duo h VAL 21 CO 0.21 0.10 0.29 0.00 0.02 0.00 0.00 177.57 178.19 1duo h ALA 22 N 1.06 0.91 -0.26 1.67 0.00 -1.90 0.56 119.26 121.30 1duo h ALA 22 Ca 0.10 0.08 -0.08 0.00 0.00 0.00 0.00 54.91 55.01 1duo h ALA 22 Cb 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 1duo h ALA 22 CO -0.02 -0.14 -0.13 0.78 0.00 0.00 0.00 179.25 179.74 1duo h GLY 23 N 0.49 0.60 1.25 0.00 0.00 -1.86 -2.39 103.07 101.16 1duo h GLY 23 Ca 0.34 -0.54 -0.08 0.00 0.00 0.00 0.00 47.33 47.05 1duo h GLY 23 CO -0.31 0.49 -0.00 0.45 0.00 0.00 0.00 176.54 177.17 1duo h HIS 24 N 0.28 0.98 -0.67 5.60 3.86 -0.42 -2.75 115.15 122.04 1duo h HIS 24 Ca 0.06 -0.15 -0.05 0.00 -1.16 0.00 0.00 60.37 59.06 1duo h HIS 24 Cb 0.64 -0.26 -0.03 0.00 1.06 0.00 0.00 27.41 28.82 1duo h HIS 24 CO 0.06 0.88 0.21 0.78 0.86 0.00 0.00 177.93 180.72 1duo h GLY 25 N 0.99 1.10 1.06 2.45 0.00 0.26 -2.01 103.07 106.93 1duo h GLY 25 Ca 0.16 -0.63 -0.14 0.00 0.00 0.00 0.00 47.33 46.71 1duo h GLY 25 CO 0.02 0.59 -0.35 1.46 0.00 0.00 0.00 176.54 178.27 1duo h GLN 26 N 0.99 0.84 -0.98 4.80 4.20 -1.39 -0.83 115.11 122.73 1duo h GLN 26 Ca 0.22 -0.44 0.02 0.00 0.06 0.00 0.00 58.65 58.50 1duo h GLN 26 Cb 0.28 0.02 -0.05 0.00 0.30 0.00 0.00 27.48 28.03 1duo h GLN 26 CO -0.01 1.08 0.65 -0.44 -0.67 0.00 0.00 178.83 179.45 1duo h ASP 27 N 0.62 1.12 -0.16 1.46 3.32 -1.17 -0.10 116.42 121.50 1duo h ASP 27 Ca 0.05 -0.02 -0.01 0.00 0.02 0.00 0.00 57.03 57.06 1duo h ASP 27 Cb 0.93 -0.27 -0.01 0.00 0.22 0.00 0.00 39.33 40.20 1duo h ASP 27 CO 0.09 0.80 0.04 0.40 -1.72 0.00 0.00 179.24 178.85 1duo h ILE 28 N 1.31 1.19 -0.31 0.35 2.04 -1.19 0.73 117.51 121.64 1duo h ILE 28 Ca 0.37 -0.61 -0.12 0.00 1.00 0.00 0.00 64.86 65.50 1duo h ILE 28 Cb -0.11 1.30 -0.01 0.00 -0.74 0.00 0.00 36.82 37.25 1duo h ILE 28 CO -0.09 0.18 -0.31 -0.07 0.00 0.00 0.00 178.15 177.86 1duo h LEU 29 N 0.07 0.68 -0.66 1.44 3.38 -0.86 -1.91 115.31 117.45 1duo h LEU 29 Ca 0.05 -0.27 -0.11 0.00 0.09 0.00 0.00 57.88 57.64 1duo h LEU 29 Cb 0.24 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 40.79 1duo h LEU 29 CO -0.00 0.95 -0.17 0.40 0.09 0.00 0.00 178.44 179.70 1duo h ILE 30 N 0.56 1.27 0.35 1.22 2.04 -0.65 -1.39 117.51 120.91 1duo h ILE 30 Ca 0.06 -1.29 -0.02 0.00 1.00 0.00 0.00 64.86 64.61 1duo h ILE 30 Cb 0.81 1.11 0.00 0.00 -0.74 0.00 0.00 36.82 38.01 1duo h ILE 30 CO 0.07 0.44 -0.17 -0.09 0.00 0.00 0.00 178.15 178.40 1duo h ARG 31 N 0.76 -0.46 -0.29 2.37 9.65 -0.78 -0.98 114.38 124.65 1duo h ARG 31 Ca 0.11 0.03 0.07 0.00 -1.10 0.00 0.00 59.98 59.09 1duo h ARG 31 Cb 0.70 0.10 -0.07 0.00 -1.39 0.00 0.00 29.97 29.31 1duo h ARG 31 CO 0.05 -0.27 -0.21 1.25 2.80 0.00 0.00 179.97 183.59 1duo h LEU 32 N -0.53 -0.70 -0.96 3.80 5.85 -1.13 -0.27 115.31 121.38 1duo h LEU 32 Ca -0.05 0.14 -0.09 0.00 0.84 0.00 0.00 57.88 58.73 1duo h LEU 32 Cb 0.40 0.35 -0.02 0.00 0.37 0.00 0.00 40.66 41.76 1duo h LEU 32 CO 0.08 -0.25 -0.16 -0.26 -0.34 0.00 0.00 178.44 177.51 1duo h PHE 33 N -0.19 0.64 -0.19 1.25 0.04 -1.10 -2.10 116.94 115.28 1duo h PHE 33 Ca 0.16 -0.11 -0.01 0.00 2.80 0.00 0.00 57.97 60.80 1duo h PHE 33 Cb 0.43 -0.16 -0.01 0.00 2.20 0.00 0.00 35.95 38.41 1duo h PHE 33 CO -0.40 0.71 0.09 0.87 -0.60 0.00 0.00 178.31 178.99 1duo h LYS 34 N 0.53 0.28 0.00 1.51 6.56 -0.53 -1.55 116.57 123.36 1duo h LYS 34 Ca 0.09 -0.04 -0.14 0.00 -1.06 0.00 0.00 60.65 59.50 1duo h LYS 34 Cb 0.58 -0.05 -0.02 0.00 -0.57 0.00 0.00 32.23 32.17 1duo h LYS 34 CO 0.04 0.30 -0.66 0.66 -2.06 0.00 0.00 179.45 177.73 1duo h SER 35 N 0.18 0.00 -2.09 0.86 4.64 -1.00 -3.39 113.55 112.76 1duo h SER 35 Ca 0.07 0.00 -0.55 0.00 -0.47 0.00 0.00 61.79 60.84 1duo h SER 35 Cb 0.11 0.00 -0.37 0.00 -0.31 0.00 0.00 62.40 61.84 1duo h SER 35 CO -0.01 0.66 -0.99 1.41 -0.87 0.00 0.00 176.83 177.03 1duo n HIS 36 N -3.52 -0.94 0.31 4.77 8.25 -0.80 -5.02 115.22 118.27 1duo n HIS 36 Ca -0.00 -3.26 0.19 0.00 -0.26 0.00 0.00 57.72 54.39 1duo n HIS 36 Cb 0.71 0.13 1.03 0.00 1.12 0.00 0.00 29.99 32.98 1duo n HIS 36 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 1duo h PRO 37 N 4.93 0.00 0.00 -0.41 0.10 -1.48 -1.50 132.00 133.64 1duo h PRO 37 Ca 0.17 0.00 -0.01 0.00 0.10 0.00 0.00 66.00 66.26 1duo h PRO 37 Cb 0.91 0.00 -0.00 0.00 0.10 0.00 0.00 31.00 32.01 1duo h PRO 37 CO 0.39 0.02 -0.06 1.05 0.10 0.00 0.00 178.00 179.49 1duo h GLU 38 N 0.00 0.00 0.00 1.05 9.09 -1.93 0.68 114.58 123.47 1duo h GLU 38 Ca -0.00 0.00 -0.06 0.00 0.05 0.00 0.00 59.36 59.35 1duo h GLU 38 Cb 0.09 0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 27.18 1duo h GLU 38 CO 0.00 0.06 -0.27 1.79 0.05 0.00 0.00 179.01 180.65 1duo h THR 39 N 0.00 0.67 -0.69 -1.06 1.35 -1.61 -2.94 112.91 108.63 1duo h THR 39 Ca -0.00 -1.21 0.01 0.00 -0.55 0.00 0.00 66.41 64.66 1duo h THR 39 Cb 0.16 1.78 -0.03 0.00 -1.73 0.00 0.00 68.15 68.33 1duo h THR 39 CO 0.01 0.26 0.46 0.25 -0.25 0.00 0.00 175.52 176.25 1duo h LEU 40 N 0.00 0.79 -2.57 3.87 5.85 -0.99 -1.71 115.31 120.55 1duo h LEU 40 Ca -0.00 -0.02 0.00 0.00 0.84 0.00 0.00 57.88 58.70 1duo h LEU 40 Cb 0.76 -0.20 0.00 0.00 0.37 0.00 0.00 40.66 41.60 1duo h LEU 40 CO 0.03 0.57 0.12 -0.33 -0.34 0.00 0.00 178.44 178.50 1duo h GLU 41 N 0.93 0.00 0.00 1.25 3.07 -1.60 0.92 114.58 119.16 1duo h GLU 41 Ca 0.26 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.12 1duo h GLU 41 Cb -0.09 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 27.82 1duo h GLU 41 CO -0.06 0.00 0.00 1.63 -1.40 0.00 0.00 179.01 179.18 1duo n LYS 42 N -2.97 0.12 -3.65 2.33 4.76 -0.64 -4.30 118.16 113.80 1duo n LYS 42 Ca -0.03 0.28 -0.38 0.00 -2.87 0.00 0.00 58.31 55.31 1duo n LYS 42 Cb 0.18 -1.70 -0.09 0.00 -1.84 0.00 0.00 35.03 31.58 1duo n LYS 42 CO 0.00 0.00 0.00 -0.06 -1.37 0.00 0.00 177.40 175.97 1duo s PHE 43 N -3.14 3.49 0.39 2.13 0.08 0.32 -4.87 117.98 116.38 1duo s PHE 43 Ca 0.07 -2.39 0.08 0.00 0.12 0.00 0.00 56.93 54.81 1duo s PHE 43 Cb 0.11 -3.34 0.83 0.00 -0.57 0.00 0.00 43.02 40.05 1duo s PHE 43 CO 0.40 -0.92 1.98 -0.44 -0.10 0.00 0.00 175.22 176.15 1duo h ASP 44 N 7.64 0.56 -0.69 1.36 5.19 -1.82 -1.52 116.42 127.15 1duo h ASP 44 Ca -0.07 0.00 0.08 0.00 -0.62 0.00 0.00 57.03 56.42 1duo h ASP 44 Cb 1.01 -0.12 -0.06 0.00 0.18 0.00 0.00 39.33 40.34 1duo h ASP 44 CO 0.75 0.37 0.36 0.08 -3.12 0.00 0.00 179.24 177.67 1duo h ARG 45 N 0.64 0.62 0.00 3.56 -0.00 -1.94 -3.28 114.38 113.98 1duo h ARG 45 Ca 0.27 -0.04 -0.09 0.00 -0.00 0.00 0.00 59.98 60.12 1duo h ARG 45 Cb 0.26 -0.14 -0.02 0.00 -0.00 0.00 0.00 29.97 30.07 1duo h ARG 45 CO -0.08 0.41 -1.66 1.19 -0.00 0.00 0.00 179.97 179.82 1duo n PHE 46 N -4.83 0.48 -0.26 4.08 3.72 -0.97 -4.63 117.46 115.05 1duo n PHE 46 Ca 0.10 0.15 0.19 0.00 -0.05 0.00 0.00 57.45 57.84 1duo n PHE 46 Cb 0.22 -0.83 0.36 0.00 -0.94 0.00 0.00 39.48 38.29 1duo n PHE 46 CO 0.00 0.00 0.00 0.36 -0.05 0.00 0.00 176.76 177.07 1duo n LYS 47 N -2.58 -0.05 0.00 -1.08 0.00 -0.61 0.75 118.16 114.58 1duo n LYS 47 Ca -0.08 1.14 0.03 0.00 -0.00 0.00 0.00 58.31 59.40 1duo n LYS 47 Cb 0.71 -1.93 0.21 0.00 -0.00 0.00 0.00 35.03 34.02 1duo n LYS 47 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 177.40 175.01 1duo n HIS 48 N -4.94 0.00 -2.68 5.58 1.44 -1.26 -4.75 115.22 108.61 1duo n HIS 48 Ca 0.25 0.00 -0.43 0.00 -2.01 0.00 0.00 57.72 55.53 1duo n HIS 48 Cb 0.83 0.00 -0.03 0.00 0.12 0.00 0.00 29.99 30.91 1duo n HIS 48 CO 0.00 0.00 0.00 -0.51 -2.81 0.00 0.00 176.34 173.02 1duo s LEU 49 N -1.24 3.75 0.20 2.39 1.43 0.23 -4.91 118.68 120.54 1duo s LEU 49 Ca 0.10 0.30 0.13 0.00 -1.03 0.00 0.00 54.13 53.63 1duo s LEU 49 Cb 0.05 -3.39 -0.05 0.00 0.03 0.00 0.00 46.19 42.83 1duo s LEU 49 CO 0.08 -1.21 1.32 0.11 0.23 0.00 0.00 176.35 176.88 1duo h LYS 50 N 9.21 0.00 -4.34 1.70 1.57 -1.87 -3.48 116.57 119.36 1duo h LYS 50 Ca -0.24 0.00 -0.26 0.00 -1.87 0.00 0.00 60.65 58.28 1duo h LYS 50 Cb 1.07 0.00 -0.11 0.00 0.08 0.00 0.00 32.23 33.26 1duo h LYS 50 CO 1.10 0.64 -0.37 0.95 -0.57 0.00 0.00 179.45 181.19 1duo s THR 51 N -2.87 0.00 0.13 -0.16 -4.23 -1.26 -5.04 115.64 102.21 1duo s THR 51 Ca 0.02 -1.77 -0.12 0.00 -1.18 0.00 0.00 61.69 58.64 1duo s THR 51 Cb 0.08 -2.48 -0.04 0.00 1.34 0.00 0.00 72.50 71.40 1duo s THR 51 CO 0.78 0.00 1.48 -0.08 -0.54 0.00 0.00 174.62 176.26 1duo h GLU 52 N 2.31 0.85 -0.44 3.99 4.81 -1.98 0.16 114.58 124.27 1duo h GLU 52 Ca -0.30 -0.41 -0.00 0.00 -0.13 0.00 0.00 59.36 58.52 1duo h GLU 52 Cb 1.24 -0.01 -0.02 0.00 0.63 0.00 0.00 28.75 30.60 1duo h GLU 52 CO 0.42 1.05 0.26 0.00 -0.73 0.00 0.00 179.01 180.01 1duo h ALA 53 N 0.78 0.57 0.00 2.92 0.00 -1.98 0.14 119.26 121.68 1duo h ALA 53 Ca 0.07 -0.07 -0.07 0.00 0.00 0.00 0.00 54.91 54.84 1duo h ALA 53 Cb 0.84 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.44 1duo h ALA 53 CO 0.07 0.07 -0.35 0.93 0.00 0.00 0.00 179.25 179.98 1duo h GLU 54 N 0.59 0.00 -0.43 0.00 5.08 -1.77 -1.95 114.58 116.09 1duo h GLU 54 Ca 0.16 0.00 -0.08 0.00 -1.00 0.00 0.00 59.36 58.44 1duo h GLU 54 Cb 0.02 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.25 1duo h GLU 54 CO -0.03 0.35 -0.03 0.52 -1.00 0.00 0.00 179.01 178.82 1duo h MET 55 N 0.00 0.77 -0.89 2.33 2.86 0.77 -2.85 114.93 117.93 1duo h MET 55 Ca -0.00 -0.26 0.05 0.00 -2.06 0.00 0.00 59.70 57.42 1duo h MET 55 Cb 0.75 -0.06 -0.05 0.00 0.06 0.00 0.00 31.60 32.30 1duo h MET 55 CO 0.04 0.86 0.58 0.87 1.06 0.00 0.00 176.91 180.33 1duo h LYS 56 N 0.61 1.03 0.00 1.72 1.57 -0.51 -2.49 116.57 118.50 1duo h LYS 56 Ca 0.12 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.84 1duo h LYS 56 Cb 0.53 -0.23 0.00 0.00 0.08 0.00 0.00 32.23 32.61 1duo h LYS 56 CO 0.03 0.68 0.00 0.00 -0.57 0.00 0.00 179.45 179.59 1duo n ALA 57 N -2.40 2.35 -2.63 3.86 0.00 -0.76 -4.80 120.51 116.13 1duo n ALA 57 Ca 0.13 -0.11 -0.42 0.00 0.00 0.00 0.00 53.44 53.04 1duo n ALA 57 Cb 0.15 -1.47 -0.04 0.00 0.00 0.00 0.00 19.45 18.09 1duo n ALA 57 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1duo s SER 58 N -2.88 6.79 0.18 0.00 0.15 -0.94 -4.92 113.70 112.09 1duo s SER 58 Ca 0.18 0.92 -0.11 0.00 0.70 0.00 0.00 55.95 57.64 1duo s SER 58 Cb 0.19 -2.44 0.10 0.00 -1.71 0.00 0.00 66.02 62.16 1duo s SER 58 CO 0.50 -0.59 1.78 -0.08 1.20 0.00 0.00 173.24 176.05 1duo h GLU 59 N 7.86 0.92 -0.32 5.44 4.81 -1.88 -1.87 114.58 129.53 1duo h GLU 59 Ca -0.23 -0.12 0.03 0.00 -0.13 0.00 0.00 59.36 58.90 1duo h GLU 59 Cb 1.09 -0.17 -0.03 0.00 0.63 0.00 0.00 28.75 30.27 1duo h GLU 59 CO 0.90 0.71 0.15 -0.44 -0.73 0.00 0.00 179.01 179.60 1duo h ASP 60 N 0.89 0.21 -0.70 1.04 3.45 -1.96 0.25 116.42 119.60 1duo h ASP 60 Ca 0.22 0.02 -0.07 0.00 0.43 0.00 0.00 57.03 57.63 1duo h ASP 60 Cb 0.08 -0.02 -0.03 0.00 -0.56 0.00 0.00 39.33 38.81 1duo h ASP 60 CO -0.03 0.16 0.17 0.25 -1.57 0.00 0.00 179.24 178.21 1duo h LEU 61 N 0.31 1.08 -0.38 1.55 5.85 -1.79 -0.06 115.31 121.87 1duo h LEU 61 Ca 0.14 -0.23 -0.11 0.00 0.84 0.00 0.00 57.88 58.52 1duo h LEU 61 Cb 0.07 -0.28 -0.01 0.00 0.37 0.00 0.00 40.66 40.80 1duo h LEU 61 CO -0.11 1.03 -0.17 0.50 -0.34 0.00 0.00 178.44 179.35 1duo h LYS 62 N 1.07 0.79 -0.76 1.25 3.64 -0.72 -0.47 116.57 121.36 1duo h LYS 62 Ca 0.22 -0.34 -0.03 0.00 -1.27 0.00 0.00 60.65 59.23 1duo h LYS 62 Cb 0.38 -0.02 -0.04 0.00 -0.41 0.00 0.00 32.23 32.14 1duo h LYS 62 CO 0.00 0.96 0.34 0.87 -2.27 0.00 0.00 179.45 179.36 1duo h LYS 63 N 0.59 1.11 -0.09 1.90 1.57 -0.31 -2.62 116.57 118.72 1duo h LYS 63 Ca 0.09 -0.17 -0.00 0.00 -1.87 0.00 0.00 60.65 58.69 1duo h LYS 63 Cb 0.72 -0.20 -0.00 0.00 0.08 0.00 0.00 32.23 32.83 1duo h LYS 63 CO 0.05 0.87 0.05 1.25 -0.57 0.00 0.00 179.45 181.11 1duo h HIS 64 N 1.10 0.13 -0.84 -1.35 2.76 -0.71 -2.63 115.15 113.61 1duo h HIS 64 Ca 0.26 -0.00 0.19 0.00 -2.20 0.00 0.00 60.37 58.61 1duo h HIS 64 Cb 0.15 -0.04 -0.16 0.00 1.55 0.00 0.00 27.41 28.91 1duo h HIS 64 CO 0.02 0.18 -0.12 0.78 -1.30 0.00 0.00 177.93 177.49 1duo h GLY 65 N 0.04 0.77 1.37 5.26 0.00 -0.84 -0.58 103.07 109.09 1duo h GLY 65 Ca 0.03 0.21 -0.05 0.00 0.00 0.00 0.00 47.33 47.53 1duo h GLY 65 CO -0.00 -0.34 0.13 -2.08 0.00 0.00 0.00 176.54 174.24 1duo h VAL 66 N 0.03 1.22 -0.04 4.60 2.07 -1.22 0.26 116.25 123.16 1duo h VAL 66 Ca 0.44 -0.79 -0.00 0.00 0.82 0.00 0.00 66.70 67.16 1duo h VAL 66 Cb 0.74 0.69 -0.00 0.00 -1.52 0.00 0.00 31.29 31.20 1duo h VAL 66 CO -0.82 0.29 0.01 0.74 0.02 0.00 0.00 177.57 177.81 1duo h THR 67 N 0.77 1.16 -0.04 2.57 2.02 -0.79 0.10 112.91 118.70 1duo h THR 67 Ca 0.17 -0.46 0.01 0.00 0.77 0.00 0.00 66.41 66.90 1duo h THR 67 Cb 0.28 1.39 -0.01 0.00 -1.74 0.00 0.00 68.15 68.08 1duo h THR 67 CO -0.00 0.13 -0.02 0.58 0.37 0.00 0.00 175.52 176.57 1duo h VAL 68 N -0.12 0.93 -0.15 3.16 2.07 -0.96 -2.55 116.25 118.64 1duo h VAL 68 Ca 0.01 0.00 -0.06 0.00 0.82 0.00 0.00 66.70 67.47 1duo h VAL 68 Cb 0.19 0.93 -0.01 0.00 -1.52 0.00 0.00 31.29 30.88 1duo h VAL 68 CO -0.00 0.00 -0.19 -0.07 0.02 0.00 0.00 177.57 177.33 1duo h LEU 69 N -0.02 0.24 -0.42 2.57 3.38 -0.16 -1.11 115.31 119.80 1duo h LEU 69 Ca 0.02 -0.06 -0.05 0.00 0.09 0.00 0.00 57.88 57.88 1duo h LEU 69 Cb 0.05 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 40.72 1duo h LEU 69 CO -0.05 0.45 0.08 0.74 0.09 0.00 0.00 178.44 179.75 1duo h THR 70 N 0.23 1.24 -0.02 0.22 2.02 -0.70 -1.18 112.91 114.72 1duo h THR 70 Ca 0.04 -0.85 -0.01 0.00 0.77 0.00 0.00 66.41 66.36 1duo h THR 70 Cb 0.48 0.99 -0.00 0.00 -1.74 0.00 0.00 68.15 67.88 1duo h THR 70 CO 0.03 0.30 -0.02 0.00 0.37 0.00 0.00 175.52 176.20 1duo h ALA 71 N 0.94 0.03 -0.56 6.16 0.00 -1.26 -0.52 119.26 124.05 1duo h ALA 71 Ca 0.13 -0.26 0.11 0.00 0.00 0.00 0.00 54.91 54.89 1duo h ALA 71 Cb 0.36 -0.01 -0.11 0.00 0.00 0.00 0.00 17.79 18.03 1duo h ALA 71 CO 0.01 -0.20 -0.13 1.25 0.00 0.00 0.00 179.25 180.17 1duo h LEU 72 N -0.42 -0.51 -0.96 0.00 5.85 -1.20 -0.45 115.31 117.62 1duo h LEU 72 Ca 0.00 0.17 0.01 0.00 0.84 0.00 0.00 57.88 58.90 1duo h LEU 72 Cb 0.52 0.34 -0.05 0.00 0.37 0.00 0.00 40.66 41.84 1duo h LEU 72 CO 0.01 -0.18 0.63 1.23 -0.34 0.00 0.00 178.44 179.78 1duo h GLY 73 N 0.01 1.35 1.01 3.75 0.00 -1.04 0.53 103.07 108.68 1duo h GLY 73 Ca 0.27 -0.51 0.00 0.00 0.00 0.00 0.00 47.33 47.10 1duo h GLY 73 CO -0.57 0.50 0.52 0.00 0.00 0.00 0.00 176.54 176.99 1duo h ALA 74 N 1.35 1.03 0.47 3.60 0.00 0.47 -2.20 119.26 123.98 1duo h ALA 74 Ca 0.35 -0.07 -0.02 0.00 0.00 0.00 0.00 54.91 55.17 1duo h ALA 74 Cb -0.14 -0.33 0.00 0.00 0.00 0.00 0.00 17.79 17.33 1duo h ALA 74 CO -0.07 0.45 -0.23 0.82 0.00 0.00 0.00 179.25 180.22 1duo h ILE 75 N 1.10 0.54 -0.76 0.00 2.04 -0.15 -3.03 117.51 117.26 1duo h ILE 75 Ca 0.29 0.00 0.14 0.00 1.00 0.00 0.00 64.86 66.29 1duo h ILE 75 Cb -0.10 0.54 -0.05 0.00 -0.74 0.00 0.00 36.82 36.46 1duo h ILE 75 CO -0.06 0.00 0.50 -0.07 0.00 0.00 0.00 178.15 178.52 1duo h LEU 76 N -0.63 0.44 0.00 1.44 3.38 -0.76 -1.20 115.31 117.97 1duo h LEU 76 Ca -0.06 0.02 0.00 0.00 0.09 0.00 0.00 57.88 57.93 1duo h LEU 76 Cb 0.49 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 41.17 1duo h LEU 76 CO 0.10 0.23 0.00 0.29 0.09 0.00 0.00 178.44 179.16 1duo n LYS 77 N -4.49 0.01 0.00 1.13 5.02 -0.84 -1.82 118.16 117.16 1duo n LYS 77 Ca 0.14 0.28 0.13 0.00 -2.02 0.00 0.00 58.31 56.85 1duo n LYS 77 Cb 0.49 -1.50 0.48 0.00 -0.02 0.00 0.00 35.03 34.49 1duo n LYS 77 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1duo n LYS 78 N -1.49 0.23 -4.00 1.97 4.76 -0.45 -4.97 118.16 114.20 1duo n LYS 78 Ca 0.03 -0.08 -0.38 0.00 -2.87 0.00 0.00 58.31 55.01 1duo n LYS 78 Cb 0.14 -1.50 0.00 0.00 -1.84 0.00 0.00 35.03 31.84 1duo n LYS 78 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 1duo n LYS 79 N -1.31 -0.95 0.00 1.97 5.02 -0.76 -1.03 118.16 121.10 1duo n LYS 79 Ca 0.09 0.21 0.00 0.00 -2.02 0.00 0.00 58.31 56.59 1duo n LYS 79 Cb 0.32 -3.32 0.00 0.00 -0.02 0.00 0.00 35.03 32.01 1duo n LYS 79 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1duo n GLY 80 N -2.05 3.05 2.45 0.72 0.00 -1.26 -4.93 105.19 103.17 1duo n GLY 80 Ca -0.16 -0.51 -0.38 0.00 0.00 0.00 0.00 46.02 44.97 1duo n GLY 80 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1duo n HIS 81 N 0.00 2.41 -1.46 1.61 8.25 -0.20 -4.68 115.22 121.15 1duo n HIS 81 Ca 0.00 -2.72 0.04 0.00 -0.26 0.00 0.00 57.72 54.78 1duo n HIS 81 Cb 0.00 -1.85 0.20 0.00 1.12 0.00 0.00 29.99 29.46 1duo n HIS 81 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 1duo n HIS 82 N 1.83 0.32 -0.31 4.41 1.44 -1.26 -4.78 115.22 116.86 1duo n HIS 82 Ca 0.62 -1.42 -0.01 0.00 -2.01 0.00 0.00 57.72 54.90 1duo n HIS 82 Cb 0.29 -0.30 0.12 0.00 0.12 0.00 0.00 29.99 30.22 1duo n HIS 82 CO 0.00 0.00 0.00 1.05 -2.81 0.00 0.00 176.34 174.58 1duo h GLU 83 N 0.89 1.01 0.18 -1.40 9.09 -1.98 0.27 114.58 122.63 1duo h GLU 83 Ca 0.06 -0.06 -0.01 0.00 0.05 0.00 0.00 59.36 59.40 1duo h GLU 83 Cb 1.19 -0.23 0.00 0.00 -1.65 0.00 0.00 28.75 28.06 1duo h GLU 83 CO 0.11 0.67 -0.09 0.00 0.05 0.00 0.00 179.01 179.75 1duo h ALA 84 N 1.37 -0.24 -0.30 1.06 0.00 -2.00 -0.39 119.26 118.75 1duo h ALA 84 Ca 0.35 -0.08 -0.00 0.00 0.00 0.00 0.00 54.91 55.18 1duo h ALA 84 Cb 0.06 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 1duo h ALA 84 CO -0.13 -0.60 0.17 0.93 0.00 0.00 0.00 179.25 179.62 1duo h GLU 85 N -0.30 0.41 -0.38 0.00 3.07 -1.70 -3.22 114.58 112.45 1duo h GLU 85 Ca -0.02 -0.04 -0.09 0.00 -0.50 0.00 0.00 59.36 58.71 1duo h GLU 85 Cb 0.23 -0.08 -0.02 0.00 -0.84 0.00 0.00 28.75 28.04 1duo h GLU 85 CO 0.04 0.34 -0.12 1.25 -1.40 0.00 0.00 179.01 179.12 1duo h LEU 86 N 0.37 0.67 -0.46 1.33 6.46 -0.32 -3.34 115.31 120.02 1duo h LEU 86 Ca 0.11 -0.19 0.09 0.00 -0.12 0.00 0.00 57.88 57.77 1duo h LEU 86 Cb 0.04 -0.18 -0.08 0.00 -0.73 0.00 0.00 40.66 39.71 1duo h LEU 86 CO -0.02 0.81 -0.08 0.11 -0.62 0.00 0.00 178.44 178.65 1duo h LYS 87 N 0.62 0.03 -0.79 1.25 1.57 -1.08 -1.84 116.57 116.33 1duo h LYS 87 Ca 0.11 -0.00 0.13 0.00 -1.87 0.00 0.00 60.65 59.01 1duo h LYS 87 Cb 0.57 -0.01 -0.06 0.00 0.08 0.00 0.00 32.23 32.81 1duo h LYS 87 CO 0.04 0.02 0.52 -1.00 -0.57 0.00 0.00 179.45 178.46 1duo h PRO 88 N 0.03 0.57 -0.14 3.15 0.14 -1.75 -0.28 132.00 133.72 1duo h PRO 88 Ca 0.23 -0.03 -0.10 0.00 0.14 0.00 0.00 66.00 66.23 1duo h PRO 88 Cb 0.34 -0.13 0.00 0.00 0.14 0.00 0.00 31.00 31.36 1duo h PRO 88 CO -0.45 0.38 -0.29 -0.07 0.14 0.00 0.00 178.00 177.71 1duo h LEU 89 N 0.59 0.49 -0.62 1.56 3.38 -1.56 0.09 115.31 119.24 1duo h LEU 89 Ca 0.38 -0.56 -0.02 0.00 0.09 0.00 0.00 57.88 57.77 1duo h LEU 89 Cb 0.66 -0.14 -0.03 0.00 0.09 0.00 0.00 40.66 41.24 1duo h LEU 89 CO -0.15 0.96 0.32 0.00 0.09 0.00 0.00 178.44 179.67 1duo h ALA 90 N 0.54 0.80 -0.31 1.53 0.00 -0.95 0.16 119.26 121.02 1duo h ALA 90 Ca 0.00 -0.12 0.01 0.00 0.00 0.00 0.00 54.91 54.81 1duo h ALA 90 Cb 0.89 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 18.41 1duo h ALA 90 CO 0.06 0.33 0.18 -0.56 0.00 0.00 0.00 179.25 179.26 1duo h GLN 91 N 0.84 0.35 -0.01 0.00 -0.00 -0.90 0.32 115.11 115.72 1duo h GLN 91 Ca 0.22 -0.02 -0.15 0.00 -0.00 0.00 0.00 58.65 58.70 1duo h GLN 91 Cb 0.07 -0.08 -0.02 0.00 -0.00 0.00 0.00 27.48 27.45 1duo h GLN 91 CO -0.03 0.23 -0.69 0.66 -0.00 0.00 0.00 178.83 179.00 1duo h SER 92 N 0.36 0.06 1.72 0.06 4.64 -0.84 0.24 113.55 119.79 1duo h SER 92 Ca 0.12 -0.04 -0.02 0.00 -0.47 0.00 0.00 61.79 61.38 1duo h SER 92 Cb 0.01 -0.02 -0.00 0.00 -0.31 0.00 0.00 62.40 62.07 1duo h SER 92 CO -0.06 0.73 -0.28 1.23 -0.87 0.00 0.00 176.83 177.58 1duo h GLY 93 N 1.95 0.00 0.49 -0.77 0.00 0.30 -0.37 103.07 104.67 1duo h GLY 93 Ca -0.01 0.00 -0.18 0.00 0.00 0.00 0.00 47.33 47.14 1duo h GLY 93 CO 0.09 0.00 -0.86 0.00 0.00 0.00 0.00 176.54 175.78 1duo h ALA 94 N 1.90 0.02 0.05 3.60 0.00 -0.32 0.38 119.26 124.88 1duo h ALA 94 Ca -0.01 -0.80 -0.31 0.00 0.00 0.00 0.00 54.91 53.80 1duo h ALA 94 Cb 1.08 0.22 -0.03 0.00 0.00 0.00 0.00 17.79 19.06 1duo h ALA 94 CO 0.01 0.45 -1.74 1.79 0.00 0.00 0.00 179.25 179.76 1duo h THR 95 N -0.51 0.86 0.00 0.00 1.35 -0.59 -3.40 112.91 110.62 1duo h THR 95 Ca -0.17 -2.64 0.00 0.00 -0.55 0.00 0.00 66.41 63.05 1duo h THR 95 Cb 1.54 2.51 0.00 0.00 -1.73 0.00 0.00 68.15 70.46 1duo h THR 95 CO 0.08 0.67 -0.85 1.17 -0.25 0.00 0.00 175.52 176.33 1duo n LYS 96 N -3.23 0.45 0.07 4.72 4.81 -0.27 -4.78 118.16 119.93 1duo n LYS 96 Ca -0.20 0.18 -0.00 0.00 -0.87 0.00 0.00 58.31 57.41 1duo n LYS 96 Cb 1.05 -1.29 -0.05 0.00 0.02 0.00 0.00 35.03 34.75 1duo n LYS 96 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1duo h HIS 97 N -0.85 0.00 -5.50 5.64 3.86 -1.42 -3.49 115.15 113.38 1duo h HIS 97 Ca 0.00 0.00 -0.11 0.00 -1.16 0.00 0.00 60.37 59.10 1duo h HIS 97 Cb 0.85 0.00 0.05 0.00 1.06 0.00 0.00 27.41 29.38 1duo h HIS 97 CO -0.37 0.60 -0.30 1.63 0.86 0.00 0.00 177.93 180.35 1duo n LYS 98 N -3.04 -1.55 -3.64 2.45 5.02 0.13 -4.95 118.16 112.58 1duo n LYS 98 Ca -0.05 1.27 -0.38 0.00 -2.02 0.00 0.00 58.31 57.12 1duo n LYS 98 Cb 0.82 -5.51 -0.12 0.00 -0.02 0.00 0.00 35.03 30.20 1duo n LYS 98 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1duo s ILE 99 N -3.11 4.91 0.57 -0.18 -1.09 -0.81 -5.03 121.20 116.47 1duo s ILE 99 Ca 0.13 -0.05 -0.19 0.00 -2.23 0.00 0.00 60.65 58.30 1duo s ILE 99 Cb -0.02 -3.37 -0.04 0.00 -1.58 0.00 0.00 42.46 37.45 1duo s ILE 99 CO 0.76 0.23 1.21 -2.16 -1.23 0.00 0.00 174.94 173.74 1duo s PRO 100 N 1.69 3.09 0.41 2.79 0.05 -1.26 -4.90 135.00 136.87 1duo s PRO 100 Ca 0.06 1.83 0.17 0.00 0.05 0.00 0.00 61.00 63.11 1duo s PRO 100 Cb -0.16 -1.99 1.07 0.00 0.05 0.00 0.00 34.50 33.47 1duo s PRO 100 CO 0.08 -1.11 1.84 0.82 0.05 0.00 0.00 177.00 178.68 1duo h ILE 101 N 1.04 0.66 -0.31 0.56 1.08 -1.97 -0.14 117.51 118.42 1duo h ILE 101 Ca -0.50 -0.14 0.03 0.00 -0.39 0.00 0.00 64.86 63.85 1duo h ILE 101 Cb 1.29 0.20 -0.03 0.00 -3.07 0.00 0.00 36.82 35.21 1duo h ILE 101 CO 0.56 0.08 0.13 0.50 -0.69 0.00 0.00 178.15 178.72 1duo h LYS 102 N 0.42 0.27 -0.60 2.37 1.63 -1.99 0.47 116.57 119.13 1duo h LYS 102 Ca 0.49 -0.02 0.05 0.00 -0.85 0.00 0.00 60.65 60.32 1duo h LYS 102 Cb 1.21 -0.06 -0.03 0.00 -0.60 0.00 0.00 32.23 32.74 1duo h LYS 102 CO -0.20 0.18 0.40 1.88 -3.45 0.00 0.00 179.45 178.26 1duo h TYR 103 N 0.27 0.63 0.00 1.91 0.99 -1.39 0.92 116.97 120.30 1duo h TYR 103 Ca 0.14 0.02 -0.08 0.00 2.00 0.00 0.00 58.73 60.80 1duo h TYR 103 Cb 0.09 -0.21 -0.01 0.00 1.00 0.00 0.00 36.73 37.60 1duo h TYR 103 CO -0.12 0.35 -0.38 -0.07 -0.00 0.00 0.00 178.16 177.93 1duo h LEU 104 N 0.64 0.00 -0.14 3.88 3.38 -0.39 -1.67 115.31 121.01 1duo h LEU 104 Ca 0.25 0.00 -0.23 0.00 0.09 0.00 0.00 57.88 57.99 1duo h LEU 104 Cb 0.19 0.00 0.01 0.00 0.09 0.00 0.00 40.66 40.95 1duo h LEU 104 CO -0.07 0.38 -0.88 -0.33 0.09 0.00 0.00 178.44 177.63 1duo h GLU 105 N 0.00 0.68 -0.68 1.13 5.08 0.22 -1.82 114.58 119.19 1duo h GLU 105 Ca -0.00 -0.62 -0.03 0.00 -1.00 0.00 0.00 59.36 57.70 1duo h GLU 105 Cb 1.01 0.15 -0.03 0.00 0.50 0.00 0.00 28.75 30.39 1duo h GLU 105 CO 0.05 1.23 0.31 0.74 -1.00 0.00 0.00 179.01 180.34 1duo h PHE 106 N 0.43 0.99 -0.54 4.33 0.05 -0.95 -1.10 116.94 120.15 1duo h PHE 106 Ca -0.08 -0.06 -0.06 0.00 3.82 0.00 0.00 57.97 61.59 1duo h PHE 106 Cb 1.51 -0.30 -0.02 0.00 2.00 0.00 0.00 35.95 39.13 1duo h PHE 106 CO 0.08 0.75 0.08 0.97 -0.18 0.00 0.00 178.31 180.01 1duo h ILE 107 N 0.95 1.24 -0.50 -0.55 2.10 -1.26 -1.14 117.51 118.35 1duo h ILE 107 Ca 0.23 -0.92 -0.04 0.00 1.08 0.00 0.00 64.86 65.21 1duo h ILE 107 Cb 0.14 0.74 -0.02 0.00 -1.09 0.00 0.00 36.82 36.59 1duo h ILE 107 CO -0.03 0.34 0.16 0.28 -1.08 0.00 0.00 178.15 177.82 1duo h SER 108 N 0.82 0.67 -0.55 2.19 0.02 -0.82 0.34 113.55 116.22 1duo h SER 108 Ca 0.17 -0.09 -0.02 0.00 -0.84 0.00 0.00 61.79 61.01 1duo h SER 108 Cb 0.38 -0.17 -0.03 0.00 0.14 0.00 0.00 62.40 62.72 1duo h SER 108 CO 0.01 0.63 0.28 -0.33 -1.14 0.00 0.00 176.83 176.29 1duo h GLU 109 N 0.71 0.78 -0.68 3.45 5.08 -0.06 -1.77 114.58 122.09 1duo h GLU 109 Ca 0.17 -0.10 -0.04 0.00 -1.00 0.00 0.00 59.36 58.38 1duo h GLU 109 Cb 0.21 -0.15 -0.03 0.00 0.50 0.00 0.00 28.75 29.28 1duo h GLU 109 CO -0.01 0.62 0.25 0.00 -1.00 0.00 0.00 179.01 178.88 1duo h ALA 110 N 1.12 0.89 -0.37 3.43 0.00 -0.32 -1.89 119.26 122.11 1duo h ALA 110 Ca 0.19 -0.19 0.04 0.00 0.00 0.00 0.00 54.91 54.95 1duo h ALA 110 Cb 0.08 -0.27 -0.04 0.00 0.00 0.00 0.00 17.79 17.57 1duo h ALA 110 CO -0.03 0.53 0.15 0.82 0.00 0.00 0.00 179.25 180.72 1duo h ILE 111 N 0.98 0.92 -0.33 0.00 2.04 0.19 -1.76 117.51 119.56 1duo h ILE 111 Ca 0.23 -0.11 0.04 0.00 1.00 0.00 0.00 64.86 66.02 1duo h ILE 111 Cb 0.24 0.58 -0.04 0.00 -0.74 0.00 0.00 36.82 36.86 1duo h ILE 111 CO -0.01 0.06 0.11 0.40 0.00 0.00 0.00 178.15 178.70 1duo h ILE 112 N 0.31 0.90 -0.57 -0.67 2.04 -0.71 -1.52 117.51 117.31 1duo h ILE 112 Ca 0.17 -0.08 0.08 0.00 1.00 0.00 0.00 64.86 66.02 1duo h ILE 112 Cb 0.13 0.63 -0.07 0.00 -0.74 0.00 0.00 36.82 36.77 1duo h ILE 112 CO -0.16 0.05 0.21 -0.74 0.00 0.00 0.00 178.15 177.51 1duo h HIS 113 N 0.25 0.36 -0.42 1.37 2.76 -1.02 0.20 115.15 118.65 1duo h HIS 113 Ca 0.15 0.03 -0.15 0.00 -2.20 0.00 0.00 60.37 58.20 1duo h HIS 113 Cb 0.12 -0.08 -0.01 0.00 1.55 0.00 0.00 27.41 29.00 1duo h HIS 113 CO -0.14 0.10 -0.32 0.28 -1.30 0.00 0.00 177.93 176.56 1duo h VAL 114 N 0.39 1.27 -0.23 5.26 2.07 -0.83 -0.20 116.25 123.99 1duo h VAL 114 Ca 0.28 -1.49 -0.11 0.00 0.82 0.00 0.00 66.70 66.21 1duo h VAL 114 Cb 0.32 1.28 -0.01 0.00 -1.52 0.00 0.00 31.29 31.36 1duo h VAL 114 CO -0.28 0.50 -0.31 -0.07 0.02 0.00 0.00 177.57 177.43 1duo h LEU 115 N 0.79 0.48 -0.02 2.57 3.38 -0.48 0.18 115.31 122.20 1duo h LEU 115 Ca 0.08 -0.18 -0.26 0.00 0.09 0.00 0.00 57.88 57.61 1duo h LEU 115 Cb 0.90 -0.13 0.02 0.00 0.09 0.00 0.00 40.66 41.54 1duo h LEU 115 CO 0.08 0.77 -1.07 -0.74 0.09 0.00 0.00 178.44 177.57 1duo h HIS 116 N 0.40 0.87 -0.97 1.13 2.76 -0.40 -1.38 115.15 117.57 1duo h HIS 116 Ca 0.05 -0.50 0.02 0.00 -2.20 0.00 0.00 60.37 57.74 1duo h HIS 116 Cb 0.75 -0.09 -0.05 0.00 1.55 0.00 0.00 27.41 29.57 1duo h HIS 116 CO 0.02 1.34 0.64 0.77 -1.30 0.00 0.00 177.93 179.40 1duo h SER 117 N 0.30 1.10 0.60 3.26 0.02 -0.35 -2.76 113.55 115.70 1duo h SER 117 Ca -0.13 -0.02 -0.28 0.00 -0.84 0.00 0.00 61.79 60.52 1duo h SER 117 Cb 1.73 -0.27 -0.04 0.00 0.14 0.00 0.00 62.40 63.96 1duo h SER 117 CO 0.20 0.78 -1.54 0.03 -1.14 0.00 0.00 176.83 175.16 1duo h ARG 118 N 1.29 0.03 -0.84 3.45 3.08 -0.72 -3.41 114.38 117.24 1duo h ARG 118 Ca 0.36 -0.05 -0.38 0.00 0.07 0.00 0.00 59.98 59.99 1duo h ARG 118 Cb -0.10 0.02 -0.41 0.00 0.08 0.00 0.00 29.97 29.56 1duo h ARG 118 CO -0.09 0.68 -1.05 0.72 -1.07 0.00 0.00 179.97 179.17 1duo n HIS 119 N -3.16 1.76 -0.26 3.04 8.25 -0.52 -4.89 115.22 119.43 1duo n HIS 119 Ca -0.13 -2.53 -0.00 0.00 -0.26 0.00 0.00 57.72 54.79 1duo n HIS 119 Cb 1.02 -0.28 0.06 0.00 1.12 0.00 0.00 29.99 31.92 1duo n HIS 119 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 1duo h PRO 120 N 2.68 -0.05 0.00 -0.41 0.14 -1.64 0.55 132.00 133.28 1duo h PRO 120 Ca 0.01 0.00 0.00 0.00 0.14 0.00 0.00 66.00 66.16 1duo h PRO 120 Cb 1.22 0.01 0.00 0.00 0.14 0.00 0.00 31.00 32.37 1duo h PRO 120 CO 0.48 -0.03 0.06 0.78 0.14 0.00 0.00 178.00 179.43 1duo h GLY 121 N -0.05 0.00 -0.30 1.56 0.00 -1.90 0.43 103.07 102.81 1duo h GLY 121 Ca 0.33 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.66 1duo h GLY 121 CO -0.78 0.00 0.00 1.22 0.00 0.00 0.00 176.54 176.98 1duo n ASP 122 N -2.66 2.37 -3.07 0.19 9.92 0.17 -4.77 116.55 118.69 1duo n ASP 122 Ca -0.02 -2.37 -0.20 0.00 -0.53 0.00 0.00 54.79 51.67 1duo n ASP 122 Cb 0.11 -0.19 -0.03 0.00 -0.64 0.00 0.00 41.12 40.38 1duo n ASP 122 CO 0.00 0.00 0.00 0.33 0.13 0.00 0.00 177.20 177.66 1duo n PHE 123 N -0.61 1.31 -1.65 1.24 7.35 0.14 -4.75 117.46 120.49 1duo n PHE 123 Ca 0.08 -3.78 -0.10 0.00 -0.76 0.00 0.00 57.45 52.89 1duo n PHE 123 Cb 0.43 -0.43 0.06 0.00 0.35 0.00 0.00 39.48 39.90 1duo n PHE 123 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 1duo n GLY 124 N 0.10 -0.66 0.16 7.13 0.00 -1.25 -4.64 105.19 106.02 1duo n GLY 124 Ca 0.26 -1.77 -0.07 0.00 0.00 0.00 0.00 46.02 44.43 1duo n GLY 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1duo h ALA 125 N -1.50 0.14 -0.29 4.61 0.00 -1.98 0.22 119.26 120.47 1duo h ALA 125 Ca -0.14 0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1duo h ALA 125 Cb 0.43 0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.47 1duo h ALA 125 CO 0.11 -0.50 0.18 0.38 0.00 0.00 0.00 179.25 179.43 1duo h ASP 126 N -0.05 0.33 -0.42 0.00 -0.00 -1.99 -0.82 116.42 113.48 1duo h ASP 126 Ca 0.14 -0.02 -0.15 0.00 -0.00 0.00 0.00 57.03 57.00 1duo h ASP 126 Cb 0.26 -0.08 -0.01 0.00 -0.00 0.00 0.00 39.33 39.50 1duo h ASP 126 CO -0.32 0.26 -0.33 0.00 -0.00 0.00 0.00 179.24 178.85 1duo h ALA 127 N 1.09 0.61 -0.81 4.15 0.00 -1.80 -2.09 119.26 120.41 1duo h ALA 127 Ca 0.10 -0.44 0.01 0.00 0.00 0.00 0.00 54.91 54.59 1duo h ALA 127 Cb -0.02 -0.14 -0.04 0.00 0.00 0.00 0.00 17.79 17.59 1duo h ALA 127 CO -0.02 0.68 0.53 0.37 0.00 0.00 0.00 179.25 180.81 1duo h GLN 128 N 0.80 1.07 0.35 0.00 4.15 -0.38 0.26 115.11 121.36 1duo h GLN 128 Ca 0.08 -0.07 -0.00 0.00 0.77 0.00 0.00 58.65 59.43 1duo h GLN 128 Cb 0.92 -0.24 -0.02 0.00 0.21 0.00 0.00 27.48 28.35 1duo h GLN 128 CO 0.09 0.71 -0.30 0.78 -1.93 0.00 0.00 178.83 178.18 1duo h GLY 129 N 1.10 -0.72 0.46 2.39 0.00 -1.03 -0.01 103.07 105.27 1duo h GLY 129 Ca 0.30 0.34 0.08 0.00 0.00 0.00 0.00 47.33 48.04 1duo h GLY 129 CO -0.06 -0.27 0.16 0.00 0.00 0.00 0.00 176.54 176.36 1duo h ALA 130 N -0.13 0.61 -0.79 3.60 0.00 -1.00 -2.26 119.26 119.31 1duo h ALA 130 Ca -0.03 0.08 0.01 0.00 0.00 0.00 0.00 54.91 54.97 1duo h ALA 130 Cb 0.59 0.07 -0.04 0.00 0.00 0.00 0.00 17.79 18.41 1duo h ALA 130 CO -0.03 -0.24 0.51 1.98 0.00 0.00 0.00 179.25 181.47 1duo h MET 131 N 0.32 1.04 -0.69 0.00 -1.53 0.13 -1.85 114.93 112.34 1duo h MET 131 Ca 0.25 -0.07 0.09 0.00 -3.44 0.00 0.00 59.70 56.53 1duo h MET 131 Cb 0.29 -0.23 -0.07 0.00 -0.55 0.00 0.00 31.60 31.04 1duo h MET 131 CO -0.28 0.70 0.34 -0.97 0.14 0.00 0.00 176.91 176.84 1duo h ASN 132 N 1.07 0.43 -0.28 1.39 -1.24 -0.45 0.10 115.58 116.60 1duo h ASN 132 Ca 0.29 0.06 -0.02 0.00 0.71 0.00 0.00 56.30 57.34 1duo h ASN 132 Cb -0.11 -0.01 -0.01 0.00 0.73 0.00 0.00 38.32 38.92 1duo h ASN 132 CO -0.06 0.25 0.10 0.11 -1.29 0.00 0.00 177.43 176.53 1duo h LYS 133 N 0.58 0.43 -0.55 6.67 1.57 -1.14 -0.84 116.57 123.28 1duo h LYS 133 Ca 0.34 -0.09 0.02 0.00 -1.87 0.00 0.00 60.65 59.05 1duo h LYS 133 Cb 0.37 -0.06 -0.03 0.00 0.08 0.00 0.00 32.23 32.58 1duo h LYS 133 CO -0.27 0.48 0.35 0.00 -0.57 0.00 0.00 179.45 179.43 1duo h ALA 134 N 0.93 0.70 0.00 3.86 0.00 -0.56 0.17 119.26 124.36 1duo h ALA 134 Ca 0.09 -0.02 -0.08 0.00 0.00 0.00 0.00 54.91 54.89 1duo h ALA 134 Cb 0.22 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 1duo h ALA 134 CO -0.00 0.09 -0.40 -0.07 0.00 0.00 0.00 179.25 178.86 1duo h LEU 135 N 0.70 0.00 -0.25 0.00 3.38 -0.70 -2.31 115.31 116.12 1duo h LEU 135 Ca 0.21 0.00 -0.20 0.00 0.09 0.00 0.00 57.88 57.98 1duo h LEU 135 Cb -0.03 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.73 1duo h LEU 135 CO -0.07 0.40 -0.66 -0.08 0.09 0.00 0.00 178.44 178.12 1duo h GLU 136 N 0.00 0.81 -0.44 1.13 4.81 -0.58 -2.37 114.58 117.95 1duo h GLU 136 Ca -0.00 -0.58 0.04 0.00 -0.13 0.00 0.00 59.36 58.68 1duo h GLU 136 Cb 0.79 0.10 -0.04 0.00 0.63 0.00 0.00 28.75 30.22 1duo h GLU 136 CO 0.05 1.20 0.21 1.25 -0.73 0.00 0.00 179.01 181.00 1duo h LEU 137 N 0.59 0.30 -0.14 1.64 5.85 -0.47 -1.73 115.31 121.35 1duo h LEU 137 Ca -0.02 0.03 0.02 0.00 0.84 0.00 0.00 57.88 58.75 1duo h LEU 137 Cb 1.27 -0.03 -0.02 0.00 0.37 0.00 0.00 40.66 42.25 1duo h LEU 137 CO 0.14 0.21 -0.00 0.15 -0.34 0.00 0.00 178.44 178.60 1duo h PHE 138 N 0.43 -0.01 -0.63 1.25 3.04 -1.40 -1.89 116.94 117.72 1duo h PHE 138 Ca 0.19 0.01 0.00 0.00 3.98 0.00 0.00 57.97 62.16 1duo h PHE 138 Cb 0.11 0.03 -0.03 0.00 2.56 0.00 0.00 35.95 38.62 1duo h PHE 138 CO -0.11 -0.02 0.41 0.00 -2.02 0.00 0.00 178.31 176.57 1duo h ARG 139 N 0.04 0.83 -0.17 1.11 3.08 -1.25 0.37 114.38 118.39 1duo h ARG 139 Ca 0.07 -0.05 -0.18 0.00 0.07 0.00 0.00 59.98 59.88 1duo h ARG 139 Cb 0.08 -0.19 0.01 0.00 0.08 0.00 0.00 29.97 29.95 1duo h ARG 139 CO -0.12 0.56 -0.60 -0.22 -1.07 0.00 0.00 179.97 178.52 1duo h LYS 140 N 0.86 0.71 -0.50 0.04 1.63 -1.19 -0.67 116.57 117.45 1duo h LYS 140 Ca 0.23 -0.53 -0.08 0.00 -0.85 0.00 0.00 60.65 59.41 1duo h LYS 140 Cb -0.09 0.10 -0.02 0.00 -0.60 0.00 0.00 32.23 31.62 1duo h LYS 140 CO -0.05 1.15 -0.01 -0.44 -3.45 0.00 0.00 179.45 176.66 1duo h ASP 141 N 0.41 0.87 0.02 4.20 3.32 -1.11 -2.53 116.42 121.60 1duo h ASP 141 Ca -0.03 -0.31 -0.00 0.00 0.02 0.00 0.00 57.03 56.71 1duo h ASP 141 Cb 1.23 -0.23 0.00 0.00 0.22 0.00 0.00 39.33 40.54 1duo h ASP 141 CO 0.13 0.97 -0.01 0.40 -1.72 0.00 0.00 179.24 179.01 1duo h ILE 142 N 0.75 1.10 -0.66 0.35 1.08 -0.91 -2.25 117.51 116.97 1duo h ILE 142 Ca 0.14 -0.35 0.14 0.00 -0.39 0.00 0.00 64.86 64.40 1duo h ILE 142 Cb 0.53 1.33 -0.10 0.00 -3.07 0.00 0.00 36.82 35.51 1duo h ILE 142 CO 0.03 0.09 0.08 0.00 -0.69 0.00 0.00 178.15 177.65 1duo h ALA 143 N 0.81 0.74 -0.14 1.87 0.00 -0.88 0.18 119.26 121.85 1duo h ALA 143 Ca -0.00 0.17 -0.01 0.00 0.00 0.00 0.00 54.91 55.08 1duo h ALA 143 Cb 0.16 0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 1duo h ALA 143 CO 0.00 -0.36 0.06 0.00 0.00 0.00 0.00 179.25 178.95 1duo h ALA 144 N 1.57 0.18 -0.84 0.00 0.00 -1.39 -2.46 119.26 116.31 1duo h ALA 144 Ca 0.35 -0.10 -0.02 0.00 0.00 0.00 0.00 54.91 55.14 1duo h ALA 144 Cb 0.58 -0.05 -0.04 0.00 0.00 0.00 0.00 17.79 18.28 1duo h ALA 144 CO -0.51 -0.24 0.44 0.87 0.00 0.00 0.00 179.25 179.81 1duo h LYS 145 N 0.07 1.18 -0.87 0.00 1.79 -0.88 -1.42 116.57 116.44 1duo h LYS 145 Ca 0.05 -0.15 0.04 0.00 -2.18 0.00 0.00 60.65 58.41 1duo h LYS 145 Cb 0.16 -0.23 -0.06 0.00 -1.58 0.00 0.00 32.23 30.53 1duo h LYS 145 CO -0.00 0.88 0.55 1.88 -1.08 0.00 0.00 179.45 181.68 1duo h TYR 146 N 1.18 1.03 -0.33 -1.35 0.99 -0.43 -2.65 116.97 115.41 1duo h TYR 146 Ca 0.29 0.03 -0.09 0.00 2.00 0.00 0.00 58.73 60.96 1duo h TYR 146 Cb 0.06 -0.34 -0.01 0.00 1.00 0.00 0.00 36.73 37.45 1duo h TYR 146 CO 0.01 0.56 -0.13 0.87 -0.00 0.00 0.00 178.16 179.47 1duo h LYS 147 N 1.04 0.67 -0.51 4.88 6.56 -0.92 0.12 116.57 128.42 1duo h LYS 147 Ca 0.36 -0.28 0.15 0.00 -1.06 0.00 0.00 60.65 59.82 1duo h LYS 147 Cb 0.07 -0.03 -0.02 0.00 -0.57 0.00 0.00 32.23 31.69 1duo h LYS 147 CO -0.14 0.87 0.44 0.93 -2.06 0.00 0.00 179.45 179.49 1duo h GLU 148 N 0.44 0.00 -0.16 3.15 5.08 -0.94 0.22 114.58 122.37 1duo h GLU 148 Ca 0.08 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.44 1duo h GLU 148 Cb 0.65 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.90 1duo h GLU 148 CO 0.04 0.00 0.00 1.28 -1.00 0.00 0.00 179.01 179.33 1duo n LEU 149 N -4.01 2.28 0.00 1.33 4.77 -0.78 -4.94 117.00 115.65 1duo n LEU 149 Ca 0.09 -0.89 0.00 0.00 -0.03 0.00 0.00 56.01 55.18 1duo n LEU 149 Cb 0.65 -0.10 0.00 0.00 -2.33 0.00 0.00 43.42 41.64 1duo n LEU 149 CO 0.32 0.45 0.00 0.61 -1.33 0.00 0.00 177.39 177.44 1duo n GLY 150 N 1.27 0.77 3.36 -0.72 0.00 0.79 -4.99 105.19 105.66 1duo n GLY 150 Ca 0.17 -0.10 -0.33 0.00 0.00 0.00 0.00 46.02 45.76 1duo n GLY 150 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1duo s TYR 151 N -2.00 2.70 0.00 1.61 6.04 0.34 -4.99 117.35 121.06 1duo s TYR 151 Ca 0.00 -0.59 0.00 0.00 0.04 0.00 0.00 57.07 56.52 1duo s TYR 151 Cb 0.00 -1.74 0.00 0.00 -1.04 0.00 0.00 41.96 39.18 1duo s TYR 151 CO 0.00 -0.14 0.00 0.00 -1.54 0.00 0.00 175.55 173.87