#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qbf s ILE 6 N 0.00 4.09 0.21 8.89 1.01 0.22 -4.67 121.20 130.94 2qbf s ILE 6 Ca 0.00 -0.29 -0.08 0.00 0.00 0.00 0.00 60.65 60.28 2qbf s ILE 6 Cb 0.00 -2.80 -0.07 0.00 0.01 0.00 0.00 42.46 39.60 2qbf s ILE 6 CO 0.00 0.49 0.50 -0.13 0.00 0.00 0.00 174.94 175.80 2qbf s ARG 7 N 0.35 3.74 -0.35 2.79 0.52 0.21 0.11 118.95 126.31 2qbf s ARG 7 Ca -0.03 0.16 -0.00 0.00 -0.52 0.00 0.00 55.73 55.34 2qbf s ARG 7 Cb -0.14 -2.70 0.12 0.00 0.52 0.00 0.00 34.95 32.75 2qbf s ARG 7 CO 0.02 0.35 0.17 0.42 0.02 0.00 0.00 175.30 176.29 2qbf s ILE 8 N -1.79 0.67 -0.56 1.52 1.01 -1.16 -1.83 121.20 119.05 2qbf s ILE 8 Ca 0.45 -1.70 -0.26 0.00 0.00 0.00 0.00 60.65 59.14 2qbf s ILE 8 Cb -0.11 -1.49 0.03 0.00 0.01 0.00 0.00 42.46 40.90 2qbf s ILE 8 CO 0.23 -0.83 1.08 -0.13 0.00 0.00 0.00 174.94 175.28 2qbf s ARG 9 N 1.20 3.44 -0.17 2.79 1.81 0.93 -4.08 118.95 124.86 2qbf s ARG 9 Ca 0.14 0.03 -0.07 0.00 -1.72 0.00 0.00 55.73 54.11 2qbf s ARG 9 Cb -0.21 -4.03 -0.04 0.00 -0.45 0.00 0.00 34.95 30.22 2qbf s ARG 9 CO -0.13 -1.59 0.07 -0.51 -0.68 0.00 0.00 175.30 172.47 2qbf s LEU 10 N 4.50 3.89 -0.04 2.53 1.43 -0.67 -0.46 118.68 129.86 2qbf s LEU 10 Ca 0.37 0.14 -0.01 0.00 -1.03 0.00 0.00 54.13 53.61 2qbf s LEU 10 Cb -0.10 -1.97 0.03 0.00 0.03 0.00 0.00 46.19 44.18 2qbf s LEU 10 CO 0.23 0.21 0.02 -0.54 0.23 0.00 0.00 176.35 176.50 2qbf s LYS 11 N 0.14 0.17 0.02 1.70 1.02 0.65 -0.73 119.74 122.71 2qbf s LYS 11 Ca 0.05 0.18 -0.00 0.00 0.02 0.00 0.00 55.97 56.22 2qbf s LYS 11 Cb -0.12 -0.50 -0.02 0.00 -0.52 0.00 0.00 37.83 36.67 2qbf s LYS 11 CO 0.00 -0.21 -0.02 0.00 -0.92 0.00 0.00 175.35 174.20 2qbf s ALA 12 N 1.45 0.09 -2.00 5.17 0.00 -1.14 0.11 121.76 125.44 2qbf s ALA 12 Ca -0.04 -0.55 0.04 0.00 0.00 0.00 0.00 51.96 51.41 2qbf s ALA 12 Cb -0.13 0.14 0.24 0.00 0.00 0.00 0.00 23.12 23.38 2qbf s ALA 12 CO -0.03 -0.16 1.03 1.19 0.00 0.00 0.00 175.76 177.79 2qbf n PHE 13 N 1.62 0.00 -3.64 0.00 0.99 -1.26 -1.49 117.46 113.68 2qbf n PHE 13 Ca -0.24 0.00 -0.05 0.00 -0.00 0.00 0.00 57.45 57.16 2qbf n PHE 13 Cb 0.55 0.00 -0.06 0.00 -1.00 0.00 0.00 39.48 38.97 2qbf n PHE 13 CO 0.00 0.00 0.00 0.16 -0.00 0.00 0.00 176.76 176.92 2qbf s ASP 14 N -1.27 -0.98 0.27 4.37 1.47 -1.26 -4.72 116.67 114.55 2qbf s ASP 14 Ca 0.06 1.49 0.01 0.00 1.18 0.00 0.00 52.55 55.29 2qbf s ASP 14 Cb 0.03 1.65 0.62 0.00 -0.34 0.00 0.00 42.92 44.88 2qbf s ASP 14 CO 0.05 -0.23 1.73 1.12 0.68 0.00 0.00 175.17 178.52 2qbf h HIS 15 N 7.25 0.69 -0.57 2.11 2.07 -1.92 -1.69 115.15 123.10 2qbf h HIS 15 Ca -0.26 0.04 0.11 0.00 -2.85 0.00 0.00 60.37 57.41 2qbf h HIS 15 Cb 1.19 -0.17 -0.11 0.00 2.57 0.00 0.00 27.41 30.88 2qbf h HIS 15 CO 0.09 0.07 -0.26 0.00 -3.07 0.00 0.00 177.93 174.76 2qbf h ARG 16 N 0.51 -0.11 0.15 5.12 3.08 -1.98 0.27 114.38 121.42 2qbf h ARG 16 Ca 0.50 0.01 -0.01 0.00 0.07 0.00 0.00 59.98 60.55 2qbf h ARG 16 Cb 0.84 0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.92 2qbf h ARG 16 CO -0.44 -0.07 -0.07 1.25 -1.07 0.00 0.00 179.97 179.56 2qbf h LEU 17 N -0.11 -0.17 -1.04 3.04 7.12 -1.75 -3.13 115.31 119.26 2qbf h LEU 17 Ca 0.25 -0.19 0.03 0.00 0.13 0.00 0.00 57.88 58.10 2qbf h LEU 17 Cb 0.51 0.05 -0.06 0.00 -0.53 0.00 0.00 40.66 40.63 2qbf h LEU 17 CO -0.64 0.10 0.64 -0.29 -0.13 0.00 0.00 178.44 178.12 2qbf h ILE 18 N -0.46 1.18 -0.87 4.05 6.09 -0.94 -2.20 117.51 124.36 2qbf h ILE 18 Ca -0.02 -0.43 0.04 0.00 -1.37 0.00 0.00 64.86 63.08 2qbf h ILE 18 Cb 0.36 -0.18 -0.05 0.00 0.47 0.00 0.00 36.82 37.42 2qbf h ILE 18 CO 0.03 0.23 0.57 0.44 -3.07 0.00 0.00 178.15 176.35 2qbf h ASP 19 N 1.25 0.92 0.17 2.19 3.45 -0.48 -1.26 116.42 122.65 2qbf h ASP 19 Ca 0.39 -0.01 -0.01 0.00 0.43 0.00 0.00 57.03 57.83 2qbf h ASP 19 Cb -0.01 -0.21 0.00 0.00 -0.56 0.00 0.00 39.33 38.56 2qbf h ASP 19 CO -0.12 0.62 -0.08 1.56 -1.57 0.00 0.00 179.24 179.65 2qbf h GLN 20 N 1.06 -0.22 -0.51 3.56 4.20 -1.37 0.14 115.11 121.97 2qbf h GLN 20 Ca 0.35 0.02 0.15 0.00 0.06 0.00 0.00 58.65 59.22 2qbf h GLN 20 Cb 0.07 0.05 -0.02 0.00 0.30 0.00 0.00 27.48 27.88 2qbf h GLN 20 CO -0.11 0.20 0.50 0.00 -0.67 0.00 0.00 178.83 178.74 2qbf h ALA 21 N -0.29 2.27 0.00 3.87 0.00 -1.28 -0.05 119.26 123.77 2qbf h ALA 21 Ca -0.02 -0.02 -0.06 0.00 0.00 0.00 0.00 54.91 54.80 2qbf h ALA 21 Cb 0.52 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 2qbf h ALA 21 CO 0.04 -0.76 -0.40 1.15 0.00 0.00 0.00 179.25 179.28 2qbf h THR 22 N 0.00 1.08 -0.91 0.00 2.02 -1.17 -3.01 112.91 110.92 2qbf h THR 22 Ca 0.24 -1.95 0.22 0.00 0.77 0.00 0.00 66.41 65.70 2qbf h THR 22 Cb 1.23 2.18 -0.06 0.00 -1.74 0.00 0.00 68.15 69.76 2qbf h THR 22 CO -0.00 0.37 0.62 0.00 0.37 0.00 0.00 175.52 176.87 2qbf h ALA 23 N -0.40 2.39 0.19 6.16 0.00 0.21 0.50 119.26 128.32 2qbf h ALA 23 Ca -0.10 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 2qbf h ALA 23 Cb 0.87 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.67 2qbf h ALA 23 CO -0.06 -0.68 -0.09 0.93 0.00 0.00 0.00 179.25 179.35 2qbf h GLU 24 N 0.29 -0.25 -0.83 0.00 5.08 -1.18 -1.08 114.58 116.61 2qbf h GLU 24 Ca 0.47 0.02 0.18 0.00 -1.00 0.00 0.00 59.36 59.02 2qbf h GLU 24 Cb 1.35 0.06 -0.11 0.00 0.50 0.00 0.00 28.75 30.55 2qbf h GLU 24 CO -0.14 0.03 0.34 0.82 -1.00 0.00 0.00 179.01 179.06 2qbf h ILE 25 N -1.00 0.56 -0.10 3.13 2.04 -1.26 0.24 117.51 121.12 2qbf h ILE 25 Ca -0.03 -0.14 -0.02 0.00 1.00 0.00 0.00 64.86 65.67 2qbf h ILE 25 Cb 0.40 0.10 -0.00 0.00 -0.74 0.00 0.00 36.82 36.58 2qbf h ILE 25 CO 0.04 0.08 0.00 0.58 0.00 0.00 0.00 178.15 178.85 2qbf h VAL 26 N 0.42 1.25 0.35 1.67 2.07 -0.99 -1.08 116.25 119.94 2qbf h VAL 26 Ca 0.48 -0.80 -0.00 0.00 0.82 0.00 0.00 66.70 67.20 2qbf h VAL 26 Cb 0.83 1.59 -0.02 0.00 -1.52 0.00 0.00 31.29 32.17 2qbf h VAL 26 CO -0.47 0.23 -0.31 -0.08 0.02 0.00 0.00 177.57 176.96 2qbf h GLU 27 N -0.10 -0.65 -0.69 1.57 4.81 0.09 -2.70 114.58 116.91 2qbf h GLU 27 Ca 0.03 0.04 -0.01 0.00 -0.13 0.00 0.00 59.36 59.29 2qbf h GLU 27 Cb 0.35 0.15 -0.03 0.00 0.63 0.00 0.00 28.75 29.85 2qbf h GLU 27 CO 0.01 -0.43 0.37 1.79 -0.73 0.00 0.00 179.01 180.01 2qbf h THR 28 N -0.68 1.21 -0.54 0.32 1.35 -1.07 -2.58 112.91 110.92 2qbf h THR 28 Ca -0.02 -0.55 0.16 0.00 -0.55 0.00 0.00 66.41 65.45 2qbf h THR 28 Cb 0.60 0.32 -0.02 0.00 -1.73 0.00 0.00 68.15 67.32 2qbf h THR 28 CO -0.03 0.24 0.42 0.00 -0.25 0.00 0.00 175.52 175.90 2qbf h ALA 29 N 1.18 2.44 -0.08 6.62 0.00 -0.99 -1.95 119.26 126.49 2qbf h ALA 29 Ca 0.24 -0.02 -0.14 0.00 0.00 0.00 0.00 54.91 54.99 2qbf h ALA 29 Cb 0.05 0.04 0.01 0.00 0.00 0.00 0.00 17.79 17.89 2qbf h ALA 29 CO -0.04 -0.70 -0.49 0.87 0.00 0.00 0.00 179.25 178.89 2qbf h LYS 30 N 0.00 0.47 0.00 0.00 1.57 -1.14 -2.98 116.57 114.49 2qbf h LYS 30 Ca 0.26 -0.40 0.00 0.00 -1.87 0.00 0.00 60.65 58.63 2qbf h LYS 30 Cb 1.10 0.09 0.00 0.00 0.08 0.00 0.00 32.23 33.50 2qbf h LYS 30 CO -0.00 1.04 0.00 0.54 -0.57 0.00 0.00 179.45 180.46 2qbf n ARG 31 N -4.26 0.91 -0.43 3.15 1.74 -0.77 -2.76 116.66 114.24 2qbf n ARG 31 Ca -0.09 0.00 0.08 0.00 -0.77 0.00 0.00 57.85 57.07 2qbf n ARG 31 Cb 0.60 -1.42 0.26 0.00 -1.02 0.00 0.00 32.46 30.88 2qbf n ARG 31 CO 0.00 0.00 0.00 -2.37 -1.52 0.00 0.00 177.63 173.74 2qbf n THR 32 N -0.92 1.74 0.00 0.55 5.66 -0.99 -4.98 114.28 115.34 2qbf n THR 32 Ca 0.18 -1.36 0.00 0.00 -3.05 0.00 0.00 64.05 59.82 2qbf n THR 32 Cb 0.08 0.12 0.00 0.00 -1.55 0.00 0.00 70.33 68.98 2qbf n THR 32 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 2qbf n GLY 33 N 0.39 2.91 3.11 1.09 0.00 -1.11 -3.60 105.19 107.98 2qbf n GLY 33 Ca 0.20 -0.76 -0.36 0.00 0.00 0.00 0.00 46.02 45.09 2qbf n GLY 33 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2qbf n ALA 34 N 0.00 -4.55 -0.02 4.61 0.00 -1.13 -4.93 120.51 114.49 2qbf n ALA 34 Ca 0.00 -0.52 0.06 0.00 0.00 0.00 0.00 53.44 52.97 2qbf n ALA 34 Cb 0.00 -1.29 -0.12 0.00 0.00 0.00 0.00 19.45 18.05 2qbf n ALA 34 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2qbf n GLN 35 N 1.79 0.63 -1.26 0.00 10.64 -1.26 -4.36 117.38 123.56 2qbf n GLN 35 Ca 0.01 -0.12 0.00 0.00 -1.83 0.00 0.00 57.00 55.07 2qbf n GLN 35 Cb 0.54 -1.36 0.00 0.00 -0.86 0.00 0.00 30.24 28.56 2qbf n GLN 35 CO 0.00 0.00 0.00 0.28 -1.83 0.00 0.00 177.06 175.51 2qbf n VAL 36 N -2.09 -4.39 1.50 -0.39 0.31 -1.26 -4.77 118.33 107.24 2qbf n VAL 36 Ca -0.06 1.89 0.14 0.00 -0.01 0.00 0.00 64.34 66.30 2qbf n VAL 36 Cb 0.47 -2.61 0.54 0.00 -0.91 0.00 0.00 33.84 31.32 2qbf n VAL 36 CO 0.00 0.00 0.00 -1.14 -1.32 0.00 0.00 176.83 174.37 2qbf n ARG 37 N -0.74 1.53 0.00 5.55 3.00 -1.10 -4.85 116.66 120.04 2qbf n ARG 37 Ca 0.00 -0.85 0.00 0.00 -0.00 0.00 0.00 57.85 57.00 2qbf n ARG 37 Cb 0.00 -1.48 0.00 0.00 0.00 0.00 0.00 32.46 30.98 2qbf n ARG 37 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 2qbf n GLY 38 N 1.18 0.10 3.68 5.14 0.00 -1.26 -4.96 105.19 109.08 2qbf n GLY 38 Ca 0.19 -1.38 -0.42 0.00 0.00 0.00 0.00 46.02 44.40 2qbf n GLY 38 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2qbf s PRO 39 N -5.25 4.27 -0.08 1.61 0.04 -1.26 -4.03 135.00 130.29 2qbf s PRO 39 Ca 0.00 1.94 -0.02 0.00 0.04 0.00 0.00 61.00 62.96 2qbf s PRO 39 Cb 0.00 -3.64 -0.03 0.00 0.04 0.00 0.00 34.50 30.86 2qbf s PRO 39 CO 0.00 -0.62 0.02 0.42 0.04 0.00 0.00 177.00 176.86 2qbf s ILE 40 N 2.71 4.43 -0.09 0.56 1.01 -1.26 -4.84 121.20 123.72 2qbf s ILE 40 Ca 0.64 -0.24 -0.17 0.00 0.00 0.00 0.00 60.65 60.87 2qbf s ILE 40 Cb -0.30 -2.89 -0.14 0.00 0.01 0.00 0.00 42.46 39.14 2qbf s ILE 40 CO 0.25 0.58 0.59 1.55 0.00 0.00 0.00 174.94 177.91 2qbf h PRO 41 N 5.02 -0.10 -2.55 2.79 0.13 -1.95 0.66 132.00 136.00 2qbf h PRO 41 Ca -0.51 0.01 0.21 0.00 -0.87 0.00 0.00 66.00 64.83 2qbf h PRO 41 Cb 1.19 0.02 -0.11 0.00 0.13 0.00 0.00 31.00 32.23 2qbf h PRO 41 CO 0.55 0.38 -0.88 1.28 -0.23 0.00 0.00 178.00 179.10 2qbf n LEU 42 N -4.79 -0.83 -4.61 1.56 4.32 -1.26 -4.17 117.00 107.22 2qbf n LEU 42 Ca -0.06 1.81 -0.31 0.00 -0.02 0.00 0.00 56.01 57.42 2qbf n LEU 42 Cb 0.25 -2.15 0.17 0.00 -1.62 0.00 0.00 43.42 40.08 2qbf n LEU 42 CO 0.21 -1.36 0.54 -0.81 -1.22 0.00 0.00 177.39 174.74 2qbf n PRO 43 N -3.44 -0.69 -3.96 3.23 -0.04 -1.26 -4.80 135.00 124.05 2qbf n PRO 43 Ca -0.06 -0.14 -0.31 0.00 -0.04 0.00 0.00 63.50 62.95 2qbf n PRO 43 Cb 0.47 -2.27 -0.14 0.00 -0.04 0.00 0.00 33.50 31.51 2qbf n PRO 43 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 2qbf s THR 44 N -2.57 2.56 0.01 0.52 2.01 -1.26 -4.67 115.64 112.22 2qbf s THR 44 Ca 0.66 -2.86 -0.32 0.00 0.31 0.00 0.00 61.69 59.47 2qbf s THR 44 Cb -0.23 -2.81 -0.11 0.00 0.01 0.00 0.00 72.50 69.37 2qbf s THR 44 CO 0.60 -0.72 1.90 0.54 -0.69 0.00 0.00 174.62 176.25 2qbf n ARG 45 N 3.65 2.54 -4.05 4.92 5.12 -1.24 -4.70 116.66 122.91 2qbf n ARG 45 Ca 0.04 0.93 -0.32 0.00 -1.93 0.00 0.00 57.85 56.58 2qbf n ARG 45 Cb 0.37 -2.82 -0.15 0.00 -1.16 0.00 0.00 32.46 28.69 2qbf n ARG 45 CO 0.00 0.00 0.00 -1.59 -1.93 0.00 0.00 177.63 174.11 2qbf s LYS 46 N 3.87 1.95 -0.05 5.56 -2.85 -1.26 -1.96 119.74 124.99 2qbf s LYS 46 Ca 0.89 -1.56 -0.30 0.00 -1.00 0.00 0.00 55.97 54.00 2qbf s LYS 46 Cb -0.56 -3.02 -0.03 0.00 -2.06 0.00 0.00 37.83 32.16 2qbf s LYS 46 CO 0.45 -0.71 1.21 -1.21 0.10 0.00 0.00 175.35 175.19 2qbf s GLU 47 N 1.02 4.35 0.11 1.78 8.01 -1.10 -4.82 118.70 128.06 2qbf s GLU 47 Ca -0.01 1.69 0.07 0.00 0.01 0.00 0.00 54.97 56.73 2qbf s GLU 47 Cb -0.20 -3.55 -0.04 0.00 -4.31 0.00 0.00 34.13 26.04 2qbf s GLU 47 CO -0.06 -0.44 -0.09 1.03 0.01 0.00 0.00 175.26 175.71 2qbf s ARG 48 N 2.17 2.16 0.02 1.61 0.52 -1.26 -0.32 118.95 123.85 2qbf s ARG 48 Ca 0.56 -1.02 0.03 0.00 -0.52 0.00 0.00 55.73 54.78 2qbf s ARG 48 Cb -0.25 -2.32 -0.01 0.00 0.52 0.00 0.00 34.95 32.89 2qbf s ARG 48 CO 0.22 0.51 -0.08 -0.06 0.02 0.00 0.00 175.30 175.91 2qbf s PHE 49 N -1.26 0.71 -0.13 -0.53 0.40 0.20 -4.95 117.98 112.43 2qbf s PHE 49 Ca 0.22 -0.26 0.02 0.00 -0.60 0.00 0.00 56.93 56.31 2qbf s PHE 49 Cb -0.11 -0.44 0.01 0.00 0.51 0.00 0.00 43.02 42.99 2qbf s PHE 49 CO 0.14 -0.02 -0.20 0.99 0.70 0.00 0.00 175.22 176.83 2qbf s THR 50 N -0.63 1.85 -0.04 0.64 2.01 -1.25 -0.10 115.64 118.12 2qbf s THR 50 Ca -0.01 -0.86 -0.03 0.00 0.31 0.00 0.00 61.69 61.10 2qbf s THR 50 Cb -0.06 -1.65 0.02 0.00 0.01 0.00 0.00 72.50 70.82 2qbf s THR 50 CO 0.00 0.51 0.10 0.54 -0.69 0.00 0.00 174.62 175.09 2qbf s VAL 51 N 0.88 -0.01 0.05 3.82 0.11 -0.35 -4.86 120.40 120.03 2qbf s VAL 51 Ca -0.07 0.05 -0.30 0.00 -2.93 0.00 0.00 61.98 58.73 2qbf s VAL 51 Cb -0.15 -0.16 -0.09 0.00 -1.53 0.00 0.00 36.38 34.44 2qbf s VAL 51 CO -0.02 0.02 1.95 -0.76 -3.33 0.00 0.00 175.10 172.96 2qbf s LEU 52 N 0.36 4.43 0.26 2.54 1.02 -1.26 0.08 118.68 126.12 2qbf s LEU 52 Ca -0.03 2.70 0.12 0.00 0.02 0.00 0.00 54.13 56.94 2qbf s LEU 52 Cb -0.04 -3.54 0.30 0.00 0.02 0.00 0.00 46.19 42.93 2qbf s LEU 52 CO -0.01 -1.05 1.57 -0.29 0.02 0.00 0.00 176.35 176.58 2qbf h ILE 53 N 5.46 1.36 -3.04 -0.59 2.10 -1.84 -3.44 117.51 117.51 2qbf h ILE 53 Ca -0.49 -2.25 -0.64 0.00 1.08 0.00 0.00 64.86 62.56 2qbf h ILE 53 Cb 1.23 2.25 -0.11 0.00 -1.09 0.00 0.00 36.82 39.10 2qbf h ILE 53 CO 0.94 0.62 -0.52 -0.55 -1.08 0.00 0.00 178.15 177.57 2qbf s SER 54 N -6.73 6.03 0.04 2.19 0.15 -1.26 -5.02 113.70 109.11 2qbf s SER 54 Ca -0.00 0.28 -0.30 0.00 0.70 0.00 0.00 55.95 56.62 2qbf s SER 54 Cb 0.12 -1.98 -0.04 0.00 -1.71 0.00 0.00 66.02 62.40 2qbf s SER 54 CO 0.76 0.29 1.01 -2.16 1.20 0.00 0.00 173.24 174.34 2qbf s PRO 55 N -0.30 4.58 0.22 5.44 0.04 -1.26 -4.71 135.00 139.00 2qbf s PRO 55 Ca 0.10 1.49 0.00 0.00 0.04 0.00 0.00 61.00 62.63 2qbf s PRO 55 Cb -0.12 -3.42 0.00 0.00 0.04 0.00 0.00 34.50 31.01 2qbf s PRO 55 CO 0.01 -0.01 0.00 1.58 0.04 0.00 0.00 177.00 178.62 2qbf n HIS 56 N 3.56 -3.74 -1.70 0.56 -0.00 -1.26 -4.96 115.22 107.67 2qbf n HIS 56 Ca 0.05 2.12 0.14 0.00 -0.00 0.00 0.00 57.72 60.04 2qbf n HIS 56 Cb 0.50 -3.24 -0.04 0.00 -0.00 0.00 0.00 29.99 27.21 2qbf n HIS 56 CO 0.00 0.00 0.00 1.55 -0.00 0.00 0.00 176.34 177.89 2qbf n VAL 57 N 0.93 0.00 -2.48 3.57 3.14 -1.26 -5.01 118.33 117.22 2qbf n VAL 57 Ca 0.00 0.00 -0.03 0.00 -2.96 0.00 0.00 64.34 61.35 2qbf n VAL 57 Cb 0.00 -0.36 0.00 0.00 -1.06 0.00 0.00 33.84 32.43 2qbf n VAL 57 CO 0.00 0.00 0.00 0.59 -6.46 0.00 0.00 176.83 170.96 2qbf n ASN 58 N -4.15 -6.57 0.12 6.55 3.02 -1.26 -4.82 115.26 108.15 2qbf n ASN 58 Ca 0.01 0.72 -0.21 0.00 -0.03 0.00 0.00 54.58 55.06 2qbf n ASN 58 Cb 0.48 -4.34 -0.15 0.00 -0.61 0.00 0.00 39.78 35.16 2qbf n ASN 58 CO 0.00 0.00 0.00 0.07 -2.62 0.00 0.00 177.26 174.71 2qbf h LYS 59 N 1.88 0.42 0.00 3.52 2.10 -1.95 -3.27 116.57 119.27 2qbf h LYS 59 Ca 0.00 -0.71 0.00 0.00 -2.00 0.00 0.00 60.65 57.94 2qbf h LYS 59 Cb 0.42 0.27 0.00 0.00 -0.90 0.00 0.00 32.23 32.02 2qbf h LYS 59 CO 0.12 1.33 0.00 -0.25 -2.00 0.00 0.00 179.45 178.65 2qbf n ASP 60 N -3.62 0.00 0.00 7.07 9.92 -1.26 -3.63 116.55 125.02 2qbf n ASP 60 Ca -0.15 0.29 0.00 0.00 -0.53 0.00 0.00 54.79 54.40 2qbf n ASP 60 Cb 1.07 -0.34 0.00 0.00 -0.64 0.00 0.00 41.12 41.21 2qbf n ASP 60 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 2qbf n ALA 61 N -1.34 0.00 -1.03 2.24 0.00 -1.23 -4.99 120.51 114.16 2qbf n ALA 61 Ca 0.02 0.00 0.13 0.00 0.00 0.00 0.00 53.44 53.60 2qbf n ALA 61 Cb 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.46 2qbf n ALA 61 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2qbf n ARG 62 N -0.40 -2.04 -3.62 0.00 5.12 -1.24 -4.71 116.66 109.77 2qbf n ARG 62 Ca 0.00 1.38 0.00 0.00 -1.93 0.00 0.00 57.85 57.30 2qbf n ARG 62 Cb 0.00 -2.50 -0.06 0.00 -1.16 0.00 0.00 32.46 28.73 2qbf n ARG 62 CO 0.00 0.00 0.00 0.34 -1.93 0.00 0.00 177.63 176.04 2qbf s ASP 63 N -5.36 -0.29 -0.19 0.55 2.15 0.11 -3.76 116.67 109.88 2qbf s ASP 63 Ca 0.00 0.46 -0.14 0.00 0.43 0.00 0.00 52.55 53.29 2qbf s ASP 63 Cb 0.00 1.14 -0.04 0.00 -0.30 0.00 0.00 42.92 43.72 2qbf s ASP 63 CO 0.00 -0.07 0.33 -1.10 -0.17 0.00 0.00 175.17 174.15 2qbf s GLN 64 N 1.29 4.20 0.23 4.34 -1.52 -1.25 -1.21 119.66 125.72 2qbf s GLN 64 Ca -0.08 0.10 0.09 0.00 -1.95 0.00 0.00 55.36 53.53 2qbf s GLN 64 Cb -0.03 -3.49 -0.05 0.00 -0.22 0.00 0.00 33.01 29.22 2qbf s GLN 64 CO -0.13 0.09 -0.17 0.71 -0.25 0.00 0.00 175.29 175.54 2qbf s TYR 65 N 0.93 1.94 -0.14 0.91 4.12 0.86 -4.94 117.35 121.03 2qbf s TYR 65 Ca 0.17 -0.47 -0.26 0.00 0.02 0.00 0.00 57.07 56.53 2qbf s TYR 65 Cb -0.14 -0.88 0.06 0.00 -1.52 0.00 0.00 41.96 39.48 2qbf s TYR 65 CO 0.06 0.49 0.64 -1.83 0.02 0.00 0.00 175.55 174.92 2qbf s GLU 66 N -3.48 0.89 -0.34 -0.62 -1.05 -1.26 0.63 118.70 113.47 2qbf s GLU 66 Ca 0.24 0.53 0.03 0.00 -0.15 0.00 0.00 54.97 55.62 2qbf s GLU 66 Cb -0.03 0.42 0.10 0.00 -0.44 0.00 0.00 34.13 34.18 2qbf s GLU 66 CO 0.10 -0.20 0.07 0.42 0.95 0.00 0.00 175.26 176.59 2qbf s ILE 67 N -0.48 1.97 -0.60 1.83 1.01 0.56 -4.97 121.20 120.52 2qbf s ILE 67 Ca -0.06 -2.17 -0.28 0.00 0.00 0.00 0.00 60.65 58.14 2qbf s ILE 67 Cb -0.03 -2.46 0.03 0.00 0.01 0.00 0.00 42.46 40.01 2qbf s ILE 67 CO 0.05 -0.63 1.27 -0.13 0.00 0.00 0.00 174.94 175.51 2qbf s ARG 68 N 1.02 3.39 -0.71 2.79 0.52 -1.26 -2.69 118.95 122.01 2qbf s ARG 68 Ca 0.11 0.22 -0.19 0.00 -0.52 0.00 0.00 55.73 55.35 2qbf s ARG 68 Cb -0.19 -4.08 0.11 0.00 0.52 0.00 0.00 34.95 31.32 2qbf s ARG 68 CO -0.12 -1.85 0.87 0.99 0.02 0.00 0.00 175.30 175.22 2qbf s THR 69 N 5.43 4.77 0.96 0.02 2.01 -0.83 -4.34 115.64 123.66 2qbf s THR 69 Ca 0.44 -1.14 -0.15 0.00 0.31 0.00 0.00 61.69 61.16 2qbf s THR 69 Cb -0.08 -4.60 0.17 0.00 0.01 0.00 0.00 72.50 68.00 2qbf s THR 69 CO 0.23 -1.28 1.20 -1.00 -0.69 0.00 0.00 174.62 173.08 2qbf s HIS 70 N 2.74 1.96 -0.09 4.92 0.09 -0.56 -3.61 115.29 120.75 2qbf s HIS 70 Ca 0.19 0.61 -0.31 0.00 -0.00 0.00 0.00 55.06 55.55 2qbf s HIS 70 Cb -0.17 -3.65 0.12 0.00 -0.00 0.00 0.00 32.58 28.88 2qbf s HIS 70 CO 0.02 -2.60 1.02 -0.48 -0.00 0.00 0.00 174.74 172.70 2qbf s LEU 71 N -6.06 -0.28 0.08 0.89 2.34 -1.26 -2.87 118.68 111.53 2qbf s LEU 71 Ca 0.68 0.02 0.04 0.00 0.06 0.00 0.00 54.13 54.93 2qbf s LEU 71 Cb -0.10 1.76 -0.03 0.00 -0.56 0.00 0.00 46.19 47.26 2qbf s LEU 71 CO 0.53 -0.45 -0.10 -0.13 -1.06 0.00 0.00 176.35 175.13 2qbf s ARG 72 N -2.73 0.76 -0.24 1.48 1.81 0.09 -4.48 118.95 115.64 2qbf s ARG 72 Ca 0.06 -1.02 -0.13 0.00 -1.72 0.00 0.00 55.73 52.92 2qbf s ARG 72 Cb -0.01 -0.54 -0.16 0.00 -0.45 0.00 0.00 34.95 33.80 2qbf s ARG 72 CO -0.07 0.10 -0.12 -0.11 -0.68 0.00 0.00 175.30 174.42 2qbf n LEU 73 N 0.93 2.14 0.00 2.53 -0.00 0.22 -1.67 117.00 121.15 2qbf n LEU 73 Ca -0.19 0.28 0.00 0.00 -0.00 0.00 0.00 56.01 56.11 2qbf n LEU 73 Cb 0.56 -0.90 0.00 0.00 -0.00 0.00 0.00 43.42 43.08 2qbf n LEU 73 CO 0.24 0.57 0.00 0.52 -0.00 0.00 0.00 177.39 178.72 2qbf n VAL 74 N -4.09 0.00 -2.14 1.96 0.31 -1.26 -2.97 118.33 110.13 2qbf n VAL 74 Ca -0.45 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 63.88 2qbf n VAL 74 Cb 0.86 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.79 2qbf n VAL 74 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 2qbf n ASP 75 N 4.91 -5.99 -4.64 4.52 -0.08 -1.26 -4.12 116.55 109.89 2qbf n ASP 75 Ca 0.00 1.48 -0.27 0.00 -1.51 0.00 0.00 54.79 54.49 2qbf n ASP 75 Cb 0.00 -3.86 -0.08 0.00 2.34 0.00 0.00 41.12 39.52 2qbf n ASP 75 CO 0.00 0.00 0.00 0.27 0.12 0.00 0.00 177.20 177.59 2qbf s ILE 76 N -0.37 3.62 0.21 5.18 -5.25 0.29 -2.72 121.20 122.17 2qbf s ILE 76 Ca 0.00 -1.39 0.03 0.00 -0.99 0.00 0.00 60.65 58.30 2qbf s ILE 76 Cb 0.00 -2.79 0.04 0.00 2.95 0.00 0.00 42.46 42.66 2qbf s ILE 76 CO 0.00 -0.05 0.29 0.52 -1.79 0.00 0.00 174.94 173.91 2qbf n VAL 77 N 0.09 0.00 -3.57 8.37 0.31 -1.26 0.69 118.33 122.96 2qbf n VAL 77 Ca -0.10 -0.68 -0.19 0.00 -0.01 0.00 0.00 64.34 63.36 2qbf n VAL 77 Cb 0.54 -0.86 0.00 0.00 -0.91 0.00 0.00 33.84 32.61 2qbf n VAL 77 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 2qbf n GLU 78 N -1.47 -1.52 -0.43 5.55 4.71 -1.26 -4.29 120.64 121.92 2qbf n GLU 78 Ca 0.06 1.01 -0.20 0.00 -0.01 0.00 0.00 57.16 58.02 2qbf n GLU 78 Cb 0.21 -3.24 -0.04 0.00 -1.01 0.00 0.00 31.44 27.37 2qbf n GLU 78 CO 0.00 0.00 0.00 -0.35 0.09 0.00 0.00 177.13 176.87 2qbf n PRO 79 N -2.24 0.71 -1.63 3.49 -0.04 -1.26 -4.41 135.00 129.62 2qbf n PRO 79 Ca -0.22 -1.01 -0.40 0.00 -0.04 0.00 0.00 63.50 61.83 2qbf n PRO 79 Cb 0.64 -2.33 0.03 0.00 -0.04 0.00 0.00 33.50 31.79 2qbf n PRO 79 CO 0.00 0.00 0.00 2.41 -0.04 0.00 0.00 175.50 177.87 2qbf n THR 80 N 5.35 2.92 -0.03 0.52 -1.04 -1.26 -4.82 114.28 115.91 2qbf n THR 80 Ca 0.27 -0.50 -0.09 0.00 -2.04 0.00 0.00 64.05 61.69 2qbf n THR 80 Cb 0.17 -1.24 -0.02 0.00 -1.82 0.00 0.00 70.33 67.41 2qbf n THR 80 CO 0.00 0.00 0.00 -0.08 -0.64 0.00 0.00 175.07 174.35 2qbf h GLU 81 N 1.27 -0.26 -0.97 -2.82 4.22 -1.90 -0.83 114.58 113.30 2qbf h GLU 81 Ca -0.47 0.02 0.03 0.00 0.08 0.00 0.00 59.36 59.02 2qbf h GLU 81 Cb 1.34 0.06 -0.05 0.00 0.50 0.00 0.00 28.75 30.59 2qbf h GLU 81 CO 0.55 -0.18 0.64 0.87 -2.18 0.00 0.00 179.01 178.71 2qbf h LYS 82 N -0.27 1.22 -0.41 1.92 1.57 -1.90 -3.03 116.57 115.66 2qbf h LYS 82 Ca 0.12 -0.07 0.08 0.00 -1.87 0.00 0.00 60.65 58.91 2qbf h LYS 82 Cb 0.46 -0.28 -0.07 0.00 0.08 0.00 0.00 32.23 32.42 2qbf h LYS 82 CO -0.36 0.81 -0.07 1.15 -0.57 0.00 0.00 179.45 180.41 2qbf h THR 83 N 1.26 0.62 0.77 -0.16 2.02 -1.22 0.15 112.91 116.35 2qbf h THR 83 Ca 0.37 -0.01 -0.03 0.00 0.77 0.00 0.00 66.41 67.51 2qbf h THR 83 Cb -0.06 0.58 -0.00 0.00 -1.74 0.00 0.00 68.15 66.93 2qbf h THR 83 CO -0.10 0.01 -0.47 0.58 0.37 0.00 0.00 175.52 175.90 2qbf h VAL 84 N 0.03 0.05 -0.47 3.16 2.07 -1.33 -2.88 116.25 116.88 2qbf h VAL 84 Ca 0.20 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.75 2qbf h VAL 84 Cb 0.30 0.05 -0.03 0.00 -1.52 0.00 0.00 31.29 30.09 2qbf h VAL 84 CO -0.40 0.00 0.27 -2.24 0.02 0.00 0.00 177.57 175.22 2qbf h ASP 85 N -1.16 0.42 -0.24 0.57 2.03 -1.59 -1.22 116.42 115.22 2qbf h ASP 85 Ca -0.10 0.01 0.07 0.00 -0.73 0.00 0.00 57.03 56.28 2qbf h ASP 85 Cb 0.93 -0.07 -0.01 0.00 -0.83 0.00 0.00 39.33 39.35 2qbf h ASP 85 CO 0.10 0.30 0.58 0.00 -1.03 0.00 0.00 179.24 179.19 2qbf h ALA 86 N 1.22 1.87 0.16 4.15 0.00 -0.60 0.53 119.26 126.60 2qbf h ALA 86 Ca 0.20 -0.01 -0.34 0.00 0.00 0.00 0.00 54.91 54.76 2qbf h ALA 86 Cb 0.05 0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.86 2qbf h ALA 86 CO -0.11 -0.71 -1.72 -0.07 0.00 0.00 0.00 179.25 176.65 2qbf h LEU 87 N 0.00 0.53 -1.92 0.00 4.07 -1.00 -2.80 115.31 114.19 2qbf h LEU 87 Ca 0.11 -0.81 -0.03 0.00 0.08 0.00 0.00 57.88 57.24 2qbf h LEU 87 Cb 1.28 -0.17 -0.00 0.00 1.08 0.00 0.00 40.66 42.84 2qbf h LEU 87 CO -0.00 1.69 -0.12 0.24 -1.08 0.00 0.00 178.44 179.17 2qbf h MET 88 N 0.09 0.00 0.01 1.13 2.86 0.13 -2.63 114.93 116.53 2qbf h MET 88 Ca -0.32 0.00 -0.04 0.00 -2.06 0.00 0.00 59.70 57.27 2qbf h MET 88 Cb 2.07 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.74 2qbf h MET 88 CO 0.16 0.12 -0.18 -0.09 1.06 0.00 0.00 176.91 177.99 2qbf h ARG 89 N 0.00 0.10 -6.02 1.72 9.65 -1.22 -3.43 114.38 115.18 2qbf h ARG 89 Ca -0.00 -0.12 -0.59 0.00 -1.10 0.00 0.00 59.98 58.17 2qbf h ARG 89 Cb 0.31 0.04 -0.08 0.00 -1.39 0.00 0.00 29.97 28.84 2qbf h ARG 89 CO 0.02 0.94 0.61 -1.17 2.80 0.00 0.00 179.97 183.16 2qbf s LEU 90 N -8.42 4.02 -0.26 3.80 2.96 -0.99 -4.99 118.68 114.80 2qbf s LEU 90 Ca -0.17 0.86 -0.26 0.00 -0.22 0.00 0.00 54.13 54.34 2qbf s LEU 90 Cb -0.01 -3.30 0.15 0.00 0.50 0.00 0.00 46.19 43.53 2qbf s LEU 90 CO 0.72 -0.73 1.15 1.51 -1.32 0.00 0.00 176.35 177.68 2qbf s ASP 91 N 1.61 -0.30 0.00 3.68 3.84 -1.26 -4.80 116.67 119.43 2qbf s ASP 91 Ca 0.39 0.52 0.00 0.00 -0.00 0.00 0.00 52.55 53.46 2qbf s ASP 91 Cb -0.13 0.51 0.00 0.00 -1.38 0.00 0.00 42.92 41.92 2qbf s ASP 91 CO 0.13 -0.15 0.00 0.00 -0.00 0.00 0.00 175.17 175.16 2qbf n LEU 92 N 1.63 0.00 -3.05 2.11 -0.00 -1.26 -5.10 117.00 111.33 2qbf n LEU 92 Ca -0.10 0.00 -0.05 0.00 -0.00 0.00 0.00 56.01 55.85 2qbf n LEU 92 Cb 0.57 0.00 0.01 0.00 -0.00 0.00 0.00 43.42 43.99 2qbf n LEU 92 CO 0.05 0.00 -0.44 0.00 -0.00 0.00 0.00 177.39 177.01 2qbf n ALA 93 N -3.00 -2.59 0.55 1.47 0.00 -1.26 -4.75 120.51 110.93 2qbf n ALA 93 Ca 0.00 0.29 0.04 0.00 0.00 0.00 0.00 53.44 53.77 2qbf n ALA 93 Cb 0.00 -1.10 0.26 0.00 0.00 0.00 0.00 19.45 18.62 2qbf n ALA 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2qbf n ALA 94 N 0.82 1.81 -0.11 0.00 0.00 -1.26 -2.90 120.51 118.87 2qbf n ALA 94 Ca -0.00 -0.05 -0.24 0.00 0.00 0.00 0.00 53.44 53.14 2qbf n ALA 94 Cb 0.36 -1.15 -0.11 0.00 0.00 0.00 0.00 19.45 18.55 2qbf n ALA 94 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2qbf n GLY 95 N -0.45 -0.74 3.38 0.00 0.00 -1.26 -4.98 105.19 101.14 2qbf n GLY 95 Ca 0.07 0.05 -0.30 0.00 0.00 0.00 0.00 46.02 45.84 2qbf n GLY 95 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 2qbf n VAL 96 N -4.37 0.00 -3.74 1.61 0.24 -1.14 -4.77 118.33 106.16 2qbf n VAL 96 Ca -0.38 -0.42 -0.24 0.00 -2.04 0.00 0.00 64.34 61.26 2qbf n VAL 96 Cb 0.74 -0.85 -0.17 0.00 -1.47 0.00 0.00 33.84 32.09 2qbf n VAL 96 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 2qbf s ASP 97 N -2.18 1.92 -0.10 -1.34 -1.08 0.30 -4.94 116.67 109.26 2qbf s ASP 97 Ca 0.64 -0.29 -0.06 0.00 -0.52 0.00 0.00 52.55 52.32 2qbf s ASP 97 Cb -0.20 -0.43 -0.04 0.00 -1.46 0.00 0.00 42.92 40.78 2qbf s ASP 97 CO 0.66 -0.24 0.14 0.68 0.52 0.00 0.00 175.17 176.92 2qbf s VAL 98 N 1.98 5.39 -0.36 1.11 -7.23 -1.26 -0.26 120.40 119.78 2qbf s VAL 98 Ca 0.03 0.10 0.02 0.00 -1.81 0.00 0.00 61.98 60.33 2qbf s VAL 98 Cb -0.14 -3.37 0.15 0.00 0.56 0.00 0.00 36.38 33.58 2qbf s VAL 98 CO -0.06 0.56 0.35 -1.58 -0.31 0.00 0.00 175.10 174.07 2qbf s GLN 99 N -1.18 0.59 -0.21 4.82 -0.44 0.39 -4.95 119.66 118.67 2qbf s GLN 99 Ca 0.17 -0.78 -0.15 0.00 -2.50 0.00 0.00 55.36 52.10 2qbf s GLN 99 Cb -0.12 -0.75 -0.04 0.00 -1.64 0.00 0.00 33.01 30.46 2qbf s GLN 99 CO 0.06 -1.17 0.37 0.96 0.50 0.00 0.00 175.29 176.02 2qbf s ILE 100 N 1.55 5.21 0.20 -2.34 -4.36 -1.26 -0.05 121.20 120.16 2qbf s ILE 100 Ca 0.16 0.65 -0.08 0.00 -0.26 0.00 0.00 60.65 61.11 2qbf s ILE 100 Cb -0.16 -3.70 -0.01 0.00 1.25 0.00 0.00 42.46 39.83 2qbf s ILE 100 CO -0.08 0.25 0.31 -0.44 0.24 0.00 0.00 174.94 175.23 2qbf s SER 101 N 1.09 0.03 0.00 4.36 0.01 -0.76 -4.95 113.70 113.48 2qbf s SER 101 Ca 0.18 -1.02 0.17 0.00 1.31 0.00 0.00 55.95 56.59 2qbf s SER 101 Cb -0.15 0.47 1.03 0.00 0.21 0.00 0.00 66.02 67.59 2qbf s SER 101 CO 0.08 -0.96 1.44 0.18 0.41 0.00 0.00 173.24 174.38