#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qal s ILE 6 N 0.00 2.26 0.23 8.89 1.01 -1.09 -4.70 121.20 127.80 2qal s ILE 6 Ca 0.00 -0.91 -0.10 0.00 0.00 0.00 0.00 60.65 59.64 2qal s ILE 6 Cb 0.00 -1.92 -0.07 0.00 0.01 0.00 0.00 42.46 40.47 2qal s ILE 6 CO 0.00 0.54 0.56 -0.13 0.00 0.00 0.00 174.94 175.91 2qal s ARG 7 N 0.85 3.83 -0.29 2.79 0.52 0.51 -0.85 118.95 126.30 2qal s ARG 7 Ca -0.06 0.31 -0.00 0.00 -0.52 0.00 0.00 55.73 55.46 2qal s ARG 7 Cb -0.15 -2.64 0.09 0.00 0.52 0.00 0.00 34.95 32.76 2qal s ARG 7 CO -0.02 0.31 0.07 0.42 0.02 0.00 0.00 175.30 176.10 2qal s ILE 8 N -1.81 1.05 -0.77 1.52 1.09 -1.19 -0.55 121.20 120.54 2qal s ILE 8 Ca 0.47 -1.37 -0.26 0.00 -1.10 0.00 0.00 60.65 58.40 2qal s ILE 8 Cb -0.11 -1.71 0.03 0.00 -1.06 0.00 0.00 42.46 39.62 2qal s ILE 8 CO 0.21 -0.54 1.29 -0.13 -0.10 0.00 0.00 174.94 175.67 2qal s ARG 9 N 1.55 3.24 -0.23 2.79 1.81 -1.12 -4.34 118.95 122.65 2qal s ARG 9 Ca 0.07 -0.38 -0.16 0.00 -1.72 0.00 0.00 55.73 53.53 2qal s ARG 9 Cb -0.18 -4.33 -0.04 0.00 -0.45 0.00 0.00 34.95 29.95 2qal s ARG 9 CO -0.19 -2.14 0.42 -0.51 -0.68 0.00 0.00 175.30 172.20 2qal s LEU 10 N 5.56 4.10 -0.09 2.53 1.43 -1.05 -1.63 118.68 129.53 2qal s LEU 10 Ca 0.36 0.47 -0.00 0.00 -1.03 0.00 0.00 54.13 53.92 2qal s LEU 10 Cb -0.07 -2.53 0.02 0.00 0.03 0.00 0.00 46.19 43.64 2qal s LEU 10 CO 0.12 -0.15 -0.06 -0.54 0.23 0.00 0.00 176.35 175.94 2qal s LYS 11 N 1.73 1.32 0.10 1.70 1.02 0.13 -1.07 119.74 124.66 2qal s LYS 11 Ca 0.19 -0.19 0.02 0.00 0.02 0.00 0.00 55.97 56.00 2qal s LYS 11 Cb -0.15 -1.38 -0.04 0.00 -0.52 0.00 0.00 37.83 35.73 2qal s LYS 11 CO 0.09 -0.22 -0.07 0.00 -0.92 0.00 0.00 175.35 174.23 2qal s ALA 12 N 1.55 1.02 0.05 5.17 0.00 -0.58 -0.14 121.76 128.82 2qal s ALA 12 Ca 0.01 -1.33 0.02 0.00 0.00 0.00 0.00 51.96 50.65 2qal s ALA 12 Cb -0.13 0.14 -0.25 0.00 0.00 0.00 0.00 23.12 22.87 2qal s ALA 12 CO -0.05 -0.20 1.02 0.74 0.00 0.00 0.00 175.76 177.27 2qal h PHE 13 N 3.04 0.27 -3.73 0.00 0.05 -1.80 0.26 116.94 115.04 2qal h PHE 13 Ca -0.36 -0.20 -0.65 0.00 3.82 0.00 0.00 57.97 60.58 2qal h PHE 13 Cb 1.17 -0.01 -0.32 0.00 2.00 0.00 0.00 35.95 38.79 2qal h PHE 13 CO 0.60 1.20 -0.87 0.16 -0.18 0.00 0.00 178.31 179.22 2qal s ASP 14 N -6.83 2.83 0.39 2.17 1.47 -1.26 -4.47 116.67 110.97 2qal s ASP 14 Ca -0.04 -0.49 0.09 0.00 1.18 0.00 0.00 52.55 53.29 2qal s ASP 14 Cb 0.08 -0.98 0.85 0.00 -0.34 0.00 0.00 42.92 42.53 2qal s ASP 14 CO 0.85 0.19 1.95 1.12 0.68 0.00 0.00 175.17 179.96 2qal h HIS 15 N 6.37 0.66 -0.69 2.11 2.07 -1.91 -1.63 115.15 122.12 2qal h HIS 15 Ca -0.28 0.02 0.07 0.00 -2.85 0.00 0.00 60.37 57.33 2qal h HIS 15 Cb 1.20 -0.21 -0.06 0.00 2.57 0.00 0.00 27.41 30.90 2qal h HIS 15 CO 0.45 0.32 0.37 -0.09 -3.07 0.00 0.00 177.93 175.91 2qal h ARG 16 N 0.63 0.64 0.42 5.12 2.43 -2.00 -1.62 114.38 119.99 2qal h ARG 16 Ca 0.32 -0.04 -0.02 0.00 -0.81 0.00 0.00 59.98 59.43 2qal h ARG 16 Cb 0.43 -0.14 0.00 0.00 -0.42 0.00 0.00 29.97 29.84 2qal h ARG 16 CO -0.11 0.42 -0.20 1.25 -1.51 0.00 0.00 179.97 179.82 2qal h LEU 17 N 0.66 -0.47 -0.77 3.80 6.46 -1.76 -3.29 115.31 119.94 2qal h LEU 17 Ca 0.32 0.02 0.15 0.00 -0.12 0.00 0.00 57.88 58.25 2qal h LEU 17 Cb 0.27 0.12 -0.14 0.00 -0.73 0.00 0.00 40.66 40.17 2qal h LEU 17 CO -0.22 -0.07 -0.24 -0.29 -0.62 0.00 0.00 178.44 177.00 2qal h ILE 18 N -1.09 0.18 -0.87 4.05 6.09 -1.31 0.40 117.51 124.96 2qal h ILE 18 Ca -0.06 0.00 0.18 0.00 -1.37 0.00 0.00 64.86 63.61 2qal h ILE 18 Cb 0.43 0.18 -0.11 0.00 0.47 0.00 0.00 36.82 37.80 2qal h ILE 18 CO 0.09 0.00 0.43 0.44 -3.07 0.00 0.00 178.15 176.04 2qal h ASP 19 N -0.03 0.47 -0.04 2.19 3.45 -1.42 -0.20 116.42 120.83 2qal h ASP 19 Ca 0.35 0.11 -0.00 0.00 0.43 0.00 0.00 57.03 57.92 2qal h ASP 19 Cb 0.57 0.05 -0.00 0.00 -0.56 0.00 0.00 39.33 39.39 2qal h ASP 19 CO -0.80 0.14 0.02 1.56 -1.57 0.00 0.00 179.24 178.59 2qal h GLN 20 N 0.55 0.06 -0.95 3.56 4.20 -0.99 0.21 115.11 121.74 2qal h GLN 20 Ca 0.50 -0.01 0.05 0.00 0.06 0.00 0.00 58.65 59.26 2qal h GLN 20 Cb 0.81 -0.01 -0.06 0.00 0.30 0.00 0.00 27.48 28.52 2qal h GLN 20 CO -0.42 0.14 0.61 0.00 -0.67 0.00 0.00 178.83 178.49 2qal h ALA 21 N 0.92 1.30 0.56 3.87 0.00 -0.93 -0.21 119.26 124.76 2qal h ALA 21 Ca 0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.87 2qal h ALA 21 Cb 0.10 -0.31 0.01 0.00 0.00 0.00 0.00 17.79 17.59 2qal h ALA 21 CO -0.00 0.44 -0.27 1.15 0.00 0.00 0.00 179.25 180.57 2qal h THR 22 N 1.15 0.00 0.00 0.00 2.02 -0.77 -1.07 112.91 114.24 2qal h THR 22 Ca 0.40 -0.30 0.00 0.00 0.77 0.00 0.00 66.41 67.28 2qal h THR 22 Cb 0.10 0.00 0.00 0.00 -1.74 0.00 0.00 68.15 66.51 2qal h THR 22 CO -0.15 0.00 0.40 0.00 0.37 0.00 0.00 175.52 176.13 2qal h ALA 23 N -1.35 1.39 0.00 6.16 0.00 -0.47 -0.76 119.26 124.23 2qal h ALA 23 Ca -0.08 0.00 -0.04 0.00 0.00 0.00 0.00 54.91 54.80 2qal h ALA 23 Cb 0.57 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.36 2qal h ALA 23 CO 0.13 -0.39 -0.27 1.49 0.00 0.00 0.00 179.25 180.20 2qal h GLU 24 N 0.00 0.00 -0.74 0.00 4.81 -0.84 -1.94 114.58 115.87 2qal h GLU 24 Ca 0.00 0.00 0.10 0.00 -0.13 0.00 0.00 59.36 59.33 2qal h GLU 24 Cb 0.79 0.00 -0.08 0.00 0.63 0.00 0.00 28.75 30.09 2qal h GLU 24 CO 0.00 0.49 0.37 0.82 -0.73 0.00 0.00 179.01 179.95 2qal h ILE 25 N -1.00 0.82 -0.19 2.32 2.04 0.00 -1.85 117.51 119.66 2qal h ILE 25 Ca -0.05 -0.21 -0.08 0.00 1.00 0.00 0.00 64.86 65.52 2qal h ILE 25 Cb 0.61 0.16 -0.00 0.00 -0.74 0.00 0.00 36.82 36.85 2qal h ILE 25 CO -0.03 0.11 -0.21 0.58 0.00 0.00 0.00 178.15 178.60 2qal h VAL 26 N 0.60 1.34 0.03 1.67 2.07 -1.34 -1.84 116.25 118.77 2qal h VAL 26 Ca 0.37 -1.38 0.03 0.00 0.82 0.00 0.00 66.70 66.54 2qal h VAL 26 Cb 0.43 1.81 -0.05 0.00 -1.52 0.00 0.00 31.29 31.96 2qal h VAL 26 CO -0.29 0.42 -0.42 -0.08 0.02 0.00 0.00 177.57 177.22 2qal h GLU 27 N 0.13 -0.57 -0.34 1.57 4.81 -0.69 -0.04 114.58 119.45 2qal h GLU 27 Ca 0.03 0.04 -0.07 0.00 -0.13 0.00 0.00 59.36 59.23 2qal h GLU 27 Cb 0.76 0.13 -0.01 0.00 0.63 0.00 0.00 28.75 30.26 2qal h GLU 27 CO 0.05 -0.38 -0.04 1.79 -0.73 0.00 0.00 179.01 179.70 2qal h THR 28 N -0.59 1.27 -0.01 0.32 1.35 -1.45 -2.99 112.91 110.81 2qal h THR 28 Ca 0.04 -1.06 0.00 0.00 -0.55 0.00 0.00 66.41 64.84 2qal h THR 28 Cb 0.66 1.28 -0.00 0.00 -1.73 0.00 0.00 68.15 68.36 2qal h THR 28 CO -0.30 0.35 0.02 0.00 -0.25 0.00 0.00 175.52 175.33 2qal h ALA 29 N 0.83 1.48 0.00 6.62 0.00 -1.07 -1.83 119.26 125.30 2qal h ALA 29 Ca 0.09 -0.00 -0.05 0.00 0.00 0.00 0.00 54.91 54.95 2qal h ALA 29 Cb 0.52 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 2qal h ALA 29 CO 0.03 -0.02 -0.23 0.87 0.00 0.00 0.00 179.25 179.90 2qal h LYS 30 N 0.00 0.00 -0.70 0.00 1.57 -0.84 -3.03 116.57 113.57 2qal h LYS 30 Ca 0.01 0.00 -0.37 0.00 -1.87 0.00 0.00 60.65 58.41 2qal h LYS 30 Cb 0.04 0.00 -0.22 0.00 0.08 0.00 0.00 32.23 32.13 2qal h LYS 30 CO -0.00 0.23 0.29 0.54 -0.57 0.00 0.00 179.45 179.94 2qal n ARG 31 N -3.50 2.11 -0.40 3.15 1.74 -0.69 -4.30 116.66 114.78 2qal n ARG 31 Ca -0.01 -3.14 0.02 0.00 -0.77 0.00 0.00 57.85 53.96 2qal n ARG 31 Cb 0.39 -2.02 0.03 0.00 -1.02 0.00 0.00 32.46 29.84 2qal n ARG 31 CO 0.00 0.00 0.00 -2.37 -1.52 0.00 0.00 177.63 173.74 2qal n THR 32 N -1.12 0.45 0.00 0.55 5.66 -1.15 -5.06 114.28 113.61 2qal n THR 32 Ca 0.48 -0.54 0.00 0.00 -3.05 0.00 0.00 64.05 60.94 2qal n THR 32 Cb 1.32 0.33 0.00 0.00 -1.55 0.00 0.00 70.33 70.43 2qal n THR 32 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 2qal n GLY 33 N -0.34 2.29 2.69 1.09 0.00 -1.26 -4.40 105.19 105.27 2qal n GLY 33 Ca 0.04 -0.69 -0.36 0.00 0.00 0.00 0.00 46.02 45.01 2qal n GLY 33 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2qal n ALA 34 N 0.02 -2.58 0.09 4.61 0.00 -1.21 -4.88 120.51 116.56 2qal n ALA 34 Ca 0.00 0.24 0.10 0.00 0.00 0.00 0.00 53.44 53.78 2qal n ALA 34 Cb 0.00 -1.24 -0.02 0.00 0.00 0.00 0.00 19.45 18.19 2qal n ALA 34 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2qal n GLN 35 N 0.92 0.61 -1.24 0.00 10.64 -1.22 -4.50 117.38 122.59 2qal n GLN 35 Ca 0.12 0.12 0.00 0.00 -1.83 0.00 0.00 57.00 55.41 2qal n GLN 35 Cb 0.25 -1.81 0.00 0.00 -0.86 0.00 0.00 30.24 27.82 2qal n GLN 35 CO 0.00 0.00 0.00 0.28 -1.83 0.00 0.00 177.06 175.51 2qal n VAL 36 N -2.69 -3.32 -0.04 -0.39 0.31 -1.25 -4.81 118.33 106.14 2qal n VAL 36 Ca -0.02 1.51 -0.14 0.00 -0.01 0.00 0.00 64.34 65.69 2qal n VAL 36 Cb 0.59 -2.25 -0.09 0.00 -0.91 0.00 0.00 33.84 31.18 2qal n VAL 36 CO 0.00 0.00 0.00 -0.09 -1.32 0.00 0.00 176.83 175.42 2qal h ARG 37 N 0.71 0.20 0.00 5.55 9.65 -1.05 -3.42 114.38 126.02 2qal h ARG 37 Ca 0.00 -0.13 0.00 0.00 -1.10 0.00 0.00 59.98 58.75 2qal h ARG 37 Cb 0.38 0.02 0.00 0.00 -1.39 0.00 0.00 29.97 28.98 2qal h ARG 37 CO 0.00 0.71 0.00 0.41 2.80 0.00 0.00 179.97 183.89 2qal n GLY 38 N 0.43 4.64 3.57 2.80 0.00 -1.18 -5.00 105.19 110.45 2qal n GLY 38 Ca -0.08 -1.25 -0.30 0.00 0.00 0.00 0.00 46.02 44.39 2qal n GLY 38 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2qal s PRO 39 N -3.97 2.75 0.22 1.61 0.04 -1.26 -3.26 135.00 131.12 2qal s PRO 39 Ca 0.00 -1.10 -0.30 0.00 0.04 0.00 0.00 61.00 59.64 2qal s PRO 39 Cb 0.00 -5.25 -0.08 0.00 0.04 0.00 0.00 34.50 29.20 2qal s PRO 39 CO 0.00 -3.56 0.94 0.42 0.04 0.00 0.00 177.00 174.84 2qal s ILE 40 N 9.68 4.15 -0.08 0.56 1.01 -1.26 -4.89 121.20 130.37 2qal s ILE 40 Ca 0.66 2.08 -0.09 0.00 0.00 0.00 0.00 60.65 63.30 2qal s ILE 40 Cb -0.01 -4.33 -0.06 0.00 0.01 0.00 0.00 42.46 38.07 2qal s ILE 40 CO 0.09 0.47 0.33 1.55 0.00 0.00 0.00 174.94 177.37 2qal h PRO 41 N 4.40 -0.17 -1.06 2.79 0.13 -1.93 0.05 132.00 136.21 2qal h PRO 41 Ca -0.45 0.01 0.03 0.00 -0.87 0.00 0.00 66.00 64.73 2qal h PRO 41 Cb 1.20 0.04 -0.02 0.00 0.13 0.00 0.00 31.00 32.35 2qal h PRO 41 CO 0.69 -0.01 -0.31 1.28 -0.23 0.00 0.00 178.00 179.42 2qal n LEU 42 N -4.89 -0.43 -4.73 1.56 4.32 -1.26 -3.94 117.00 107.63 2qal n LEU 42 Ca -0.03 0.79 -0.39 0.00 -0.02 0.00 0.00 56.01 56.36 2qal n LEU 42 Cb 0.12 -0.40 0.04 0.00 -1.62 0.00 0.00 43.42 41.56 2qal n LEU 42 CO 0.10 -0.35 0.95 -0.81 -1.22 0.00 0.00 177.39 176.05 2qal n PRO 43 N -2.08 1.74 -3.56 3.23 -0.04 -1.26 -4.82 135.00 128.21 2qal n PRO 43 Ca -0.01 0.63 -0.40 0.00 -0.04 0.00 0.00 63.50 63.68 2qal n PRO 43 Cb 0.16 -2.53 -0.11 0.00 -0.04 0.00 0.00 33.50 30.98 2qal n PRO 43 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 2qal s THR 44 N -1.28 5.00 -0.19 0.52 2.01 -1.26 -4.82 115.64 115.62 2qal s THR 44 Ca 0.69 -0.45 -0.29 0.00 0.31 0.00 0.00 61.69 61.95 2qal s THR 44 Cb -0.43 -3.64 -0.00 0.00 0.01 0.00 0.00 72.50 68.43 2qal s THR 44 CO 0.51 -0.08 1.15 -0.13 -0.69 0.00 0.00 174.62 175.38 2qal s ARG 45 N 1.66 4.25 -0.31 4.92 1.81 -1.25 -4.89 118.95 125.15 2qal s ARG 45 Ca 0.05 1.51 0.03 0.00 -1.72 0.00 0.00 55.73 55.61 2qal s ARG 45 Cb -0.18 -3.70 0.09 0.00 -0.45 0.00 0.00 34.95 30.71 2qal s ARG 45 CO 0.09 -0.66 -0.00 -1.59 -0.68 0.00 0.00 175.30 172.46 2qal s LYS 46 N 3.30 1.76 -0.04 3.54 -2.85 -1.26 -2.06 119.74 122.13 2qal s LYS 46 Ca 0.50 -1.69 -0.30 0.00 -1.00 0.00 0.00 55.97 53.48 2qal s LYS 46 Cb -0.19 -3.11 -0.03 0.00 -2.06 0.00 0.00 37.83 32.45 2qal s LYS 46 CO 0.11 -0.81 1.16 -1.21 0.10 0.00 0.00 175.35 174.70 2qal s GLU 47 N 0.98 4.38 0.30 1.78 8.01 -1.05 -4.83 118.70 128.28 2qal s GLU 47 Ca 0.04 1.63 0.03 0.00 0.01 0.00 0.00 54.97 56.68 2qal s GLU 47 Cb -0.19 -3.52 -0.03 0.00 -4.31 0.00 0.00 34.13 26.07 2qal s GLU 47 CO -0.07 -0.38 0.46 1.03 0.01 0.00 0.00 175.26 176.31 2qal s ARG 48 N 1.98 3.42 -0.24 1.61 0.52 -1.26 -0.93 118.95 124.05 2qal s ARG 48 Ca 0.55 -0.58 -0.03 0.00 -0.52 0.00 0.00 55.73 55.14 2qal s ARG 48 Cb -0.24 -2.77 0.10 0.00 0.52 0.00 0.00 34.95 32.56 2qal s ARG 48 CO 0.23 0.25 0.20 -0.06 0.02 0.00 0.00 175.30 175.93 2qal s PHE 49 N -2.16 -0.11 -0.15 -0.53 0.40 0.94 -4.93 117.98 111.44 2qal s PHE 49 Ca 0.38 -0.21 -0.10 0.00 -0.60 0.00 0.00 56.93 56.39 2qal s PHE 49 Cb -0.09 -0.56 -0.05 0.00 0.51 0.00 0.00 43.02 42.83 2qal s PHE 49 CO 0.33 -0.72 0.20 0.99 0.70 0.00 0.00 175.22 176.72 2qal s THR 50 N 2.25 5.38 -0.22 0.64 2.01 -1.26 -0.06 115.64 124.38 2qal s THR 50 Ca 0.07 0.34 -0.21 0.00 0.31 0.00 0.00 61.69 62.20 2qal s THR 50 Cb -0.15 -3.51 0.06 0.00 0.01 0.00 0.00 72.50 68.90 2qal s THR 50 CO -0.22 0.49 0.60 0.54 -0.69 0.00 0.00 174.62 175.34 2qal s VAL 51 N -0.14 0.00 0.20 3.82 0.11 0.64 -4.93 120.40 120.10 2qal s VAL 51 Ca 0.14 -0.01 -0.32 0.00 -2.93 0.00 0.00 61.98 58.85 2qal s VAL 51 Cb -0.12 -0.85 -0.13 0.00 -1.53 0.00 0.00 36.38 33.75 2qal s VAL 51 CO 0.03 -0.01 1.64 0.18 -3.33 0.00 0.00 175.10 173.61 2qal n LEU 52 N 2.64 3.64 -0.08 2.54 4.77 -1.26 0.14 117.00 129.38 2qal n LEU 52 Ca -0.14 1.08 -0.16 0.00 -0.03 0.00 0.00 56.01 56.76 2qal n LEU 52 Cb 0.56 -1.51 -0.10 0.00 -2.33 0.00 0.00 43.42 40.03 2qal n LEU 52 CO 0.08 -0.04 -0.14 -0.29 -1.33 0.00 0.00 177.39 175.67 2qal h ILE 53 N 3.64 1.07 -3.64 -0.08 2.10 -1.88 -3.45 117.51 115.27 2qal h ILE 53 Ca -0.44 -2.03 -0.51 0.00 1.08 0.00 0.00 64.86 62.96 2qal h ILE 53 Cb 1.23 2.25 -0.02 0.00 -1.09 0.00 0.00 36.82 39.18 2qal h ILE 53 CO 0.90 0.36 0.35 -0.55 -1.08 0.00 0.00 178.15 178.13 2qal s SER 54 N -6.42 7.55 0.15 2.19 0.15 -1.26 -5.01 113.70 111.05 2qal s SER 54 Ca -0.22 1.85 -0.30 0.00 0.70 0.00 0.00 55.95 57.98 2qal s SER 54 Cb 0.02 -2.59 -0.07 0.00 -1.71 0.00 0.00 66.02 61.67 2qal s SER 54 CO 0.54 0.03 0.96 -2.16 1.20 0.00 0.00 173.24 173.81 2qal s PRO 55 N -0.50 4.74 0.26 5.44 0.04 -1.26 -4.74 135.00 138.98 2qal s PRO 55 Ca 0.44 1.47 0.00 0.00 0.04 0.00 0.00 61.00 62.95 2qal s PRO 55 Cb -0.24 -3.35 0.00 0.00 0.04 0.00 0.00 34.50 30.95 2qal s PRO 55 CO 0.30 0.29 0.00 1.58 0.04 0.00 0.00 177.00 179.22 2qal n HIS 56 N 2.44 -4.02 -1.37 0.56 -0.00 -1.26 -4.93 115.22 106.63 2qal n HIS 56 Ca 0.01 2.22 0.04 0.00 -0.00 0.00 0.00 57.72 59.99 2qal n HIS 56 Cb 0.49 -3.34 -0.01 0.00 -0.00 0.00 0.00 29.99 27.13 2qal n HIS 56 CO 0.00 0.00 0.00 1.55 -0.00 0.00 0.00 176.34 177.89 2qal n VAL 57 N 0.82 0.00 -2.55 3.57 3.14 -1.26 -4.95 118.33 117.10 2qal n VAL 57 Ca 0.00 0.00 -0.09 0.00 -2.96 0.00 0.00 64.34 61.29 2qal n VAL 57 Cb 0.00 -0.09 0.04 0.00 -1.06 0.00 0.00 33.84 32.73 2qal n VAL 57 CO 0.00 0.00 0.00 0.59 -6.46 0.00 0.00 176.83 170.96 2qal n ASN 58 N -3.96 -3.92 0.02 6.55 3.02 -1.26 -4.84 115.26 110.87 2qal n ASN 58 Ca 0.00 -0.38 -0.00 0.00 -0.03 0.00 0.00 54.58 54.17 2qal n ASN 58 Cb 0.12 -3.10 0.29 0.00 -0.61 0.00 0.00 39.78 36.48 2qal n ASN 58 CO 0.00 0.00 0.00 0.07 -2.62 0.00 0.00 177.26 174.71 2qal h LYS 59 N -0.71 0.48 -0.38 3.52 2.10 -1.94 -2.59 116.57 117.05 2qal h LYS 59 Ca -0.33 -0.12 0.00 0.00 -2.00 0.00 0.00 60.65 58.20 2qal h LYS 59 Cb 1.18 -0.06 0.00 0.00 -0.90 0.00 0.00 32.23 32.44 2qal h LYS 59 CO 0.25 0.55 0.00 -0.25 -2.00 0.00 0.00 179.45 178.01 2qal n ASP 60 N -4.25 0.38 0.00 7.07 9.92 -1.26 -3.96 116.55 124.45 2qal n ASP 60 Ca 0.01 -1.03 0.00 0.00 -0.53 0.00 0.00 54.79 53.24 2qal n ASP 60 Cb 0.27 -0.19 0.00 0.00 -0.64 0.00 0.00 41.12 40.56 2qal n ASP 60 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 2qal n ALA 61 N 0.05 0.00 -1.36 2.24 0.00 -0.98 -5.10 120.51 115.37 2qal n ALA 61 Ca 0.00 0.00 0.16 0.00 0.00 0.00 0.00 53.44 53.60 2qal n ALA 61 Cb 0.10 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.48 2qal n ALA 61 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2qal n ARG 62 N -0.24 -2.88 -3.66 0.00 5.12 -1.25 -4.83 116.66 108.92 2qal n ARG 62 Ca 0.00 2.22 -0.14 0.00 -1.93 0.00 0.00 57.85 58.00 2qal n ARG 62 Cb 0.00 -3.47 -0.08 0.00 -1.16 0.00 0.00 32.46 27.75 2qal n ARG 62 CO 0.00 0.00 0.00 0.34 -1.93 0.00 0.00 177.63 176.04 2qal s ASP 63 N -6.86 -0.60 -0.12 0.55 2.15 0.36 -4.34 116.67 107.82 2qal s ASP 63 Ca 0.00 1.09 -0.00 0.00 0.43 0.00 0.00 52.55 54.07 2qal s ASP 63 Cb 0.00 1.10 -0.02 0.00 -0.30 0.00 0.00 42.92 43.70 2qal s ASP 63 CO 0.00 -0.25 -0.12 -1.10 -0.17 0.00 0.00 175.17 173.52 2qal s GLN 64 N 0.09 3.33 0.39 4.34 -0.21 -1.26 -0.26 119.66 126.08 2qal s GLN 64 Ca -0.02 -0.67 0.05 0.00 0.02 0.00 0.00 55.36 54.74 2qal s GLN 64 Cb -0.04 -2.63 -0.06 0.00 1.00 0.00 0.00 33.01 31.28 2qal s GLN 64 CO 0.02 0.26 0.04 0.71 -2.12 0.00 0.00 175.29 174.19 2qal s TYR 65 N 0.25 2.17 0.10 0.91 4.12 0.91 -4.95 117.35 120.85 2qal s TYR 65 Ca -0.08 -0.87 -0.23 0.00 0.02 0.00 0.00 57.07 55.91 2qal s TYR 65 Cb -0.15 -1.51 0.06 0.00 -1.52 0.00 0.00 41.96 38.83 2qal s TYR 65 CO 0.05 0.19 0.56 -1.83 0.02 0.00 0.00 175.55 174.54 2qal s GLU 66 N -3.80 1.16 -0.28 -0.62 -1.05 -1.26 -0.04 118.70 112.81 2qal s GLU 66 Ca 0.32 -0.36 -0.01 0.00 -0.15 0.00 0.00 54.97 54.77 2qal s GLU 66 Cb 0.08 0.53 0.09 0.00 -0.44 0.00 0.00 34.13 34.39 2qal s GLU 66 CO 0.15 -0.47 0.06 0.42 0.95 0.00 0.00 175.26 176.38 2qal s ILE 67 N -3.13 0.95 -0.63 1.83 1.01 -0.11 -5.00 121.20 116.12 2qal s ILE 67 Ca -0.02 -1.23 -0.24 0.00 0.00 0.00 0.00 60.65 59.16 2qal s ILE 67 Cb -0.00 -1.59 0.05 0.00 0.01 0.00 0.00 42.46 40.93 2qal s ILE 67 CO -0.07 -0.50 1.01 -0.13 0.00 0.00 0.00 174.94 175.25 2qal s ARG 68 N 1.61 3.22 -0.84 2.79 0.52 -1.26 -2.52 118.95 122.48 2qal s ARG 68 Ca 0.05 -0.48 -0.21 0.00 -0.52 0.00 0.00 55.73 54.57 2qal s ARG 68 Cb -0.17 -4.15 0.09 0.00 0.52 0.00 0.00 34.95 31.24 2qal s ARG 68 CO -0.18 -1.74 1.12 0.99 0.02 0.00 0.00 175.30 175.51 2qal s THR 69 N 4.31 4.43 0.73 0.02 2.01 -0.88 -4.51 115.64 121.77 2qal s THR 69 Ca 0.28 -0.95 -0.11 0.00 0.31 0.00 0.00 61.69 61.22 2qal s THR 69 Cb -0.13 -4.79 0.03 0.00 0.01 0.00 0.00 72.50 67.62 2qal s THR 69 CO 0.15 -1.56 1.07 -1.00 -0.69 0.00 0.00 174.62 172.59 2qal s HIS 70 N 3.61 2.87 0.21 4.92 3.76 0.92 -3.77 115.29 127.81 2qal s HIS 70 Ca 0.31 1.48 -0.19 0.00 -0.15 0.00 0.00 55.06 56.50 2qal s HIS 70 Cb -0.09 -2.96 0.03 0.00 1.11 0.00 0.00 32.58 30.68 2qal s HIS 70 CO -0.02 -1.50 0.58 -0.48 -0.85 0.00 0.00 174.74 172.48 2qal s LEU 71 N -5.72 -0.10 0.06 0.89 2.34 -1.26 -1.53 118.68 113.37 2qal s LEU 71 Ca 0.59 -0.46 -0.03 0.00 0.06 0.00 0.00 54.13 54.29 2qal s LEU 71 Cb -0.15 2.34 -0.03 0.00 -0.56 0.00 0.00 46.19 47.78 2qal s LEU 71 CO 0.55 -1.12 0.04 -0.13 -1.06 0.00 0.00 176.35 174.64 2qal s ARG 72 N -3.87 0.66 -0.24 1.48 1.81 -0.24 -4.58 118.95 113.97 2qal s ARG 72 Ca 0.09 -1.09 -0.16 0.00 -1.72 0.00 0.00 55.73 52.85 2qal s ARG 72 Cb -0.02 0.24 -0.11 0.00 -0.45 0.00 0.00 34.95 34.61 2qal s ARG 72 CO -0.01 -0.15 -0.30 -0.11 -0.68 0.00 0.00 175.30 174.05 2qal n LEU 73 N 0.17 1.94 0.00 2.53 -0.00 0.01 -2.53 117.00 119.11 2qal n LEU 73 Ca -0.15 0.36 0.00 0.00 -0.00 0.00 0.00 56.01 56.22 2qal n LEU 73 Cb 0.61 -0.82 0.00 0.00 -0.00 0.00 0.00 43.42 43.21 2qal n LEU 73 CO 0.26 0.29 0.00 0.52 -0.00 0.00 0.00 177.39 178.46 2qal n VAL 74 N -4.34 0.00 -2.51 1.96 0.31 -1.20 -3.19 118.33 109.37 2qal n VAL 74 Ca -0.40 0.00 -0.03 0.00 -0.01 0.00 0.00 64.34 63.90 2qal n VAL 74 Cb 0.75 0.00 -0.03 0.00 -0.91 0.00 0.00 33.84 33.66 2qal n VAL 74 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 2qal n ASP 75 N 6.43 -4.36 -4.64 4.52 4.64 -1.26 -3.10 116.55 118.79 2qal n ASP 75 Ca 0.00 1.54 -0.40 0.00 -1.38 0.00 0.00 54.79 54.55 2qal n ASP 75 Cb 0.00 -4.94 -0.07 0.00 -1.04 0.00 0.00 41.12 35.07 2qal n ASP 75 CO 0.00 0.00 0.00 0.27 -0.82 0.00 0.00 177.20 176.65 2qal s ILE 76 N -0.58 5.05 0.50 5.18 -5.25 -0.03 -0.75 121.20 125.31 2qal s ILE 76 Ca -0.15 1.02 -0.10 0.00 -0.99 0.00 0.00 60.65 60.43 2qal s ILE 76 Cb 0.01 -3.88 -0.05 0.00 2.95 0.00 0.00 42.46 41.49 2qal s ILE 76 CO 0.41 0.09 0.87 -0.69 -1.79 0.00 0.00 174.94 173.83 2qal s VAL 77 N 2.14 4.77 -0.83 8.37 1.01 -1.26 0.20 120.40 134.80 2qal s VAL 77 Ca 0.24 0.64 -0.02 0.00 0.00 0.00 0.00 61.98 62.84 2qal s VAL 77 Cb -0.16 -3.80 0.00 0.00 0.00 0.00 0.00 36.38 32.42 2qal s VAL 77 CO 0.09 -0.80 0.64 -0.62 0.00 0.00 0.00 175.10 174.42 2qal n GLU 78 N -1.98 -1.43 -0.67 2.72 4.71 -1.26 -3.43 120.64 119.30 2qal n GLU 78 Ca 0.03 0.93 -0.29 0.00 -0.01 0.00 0.00 57.16 57.83 2qal n GLU 78 Cb 0.54 -3.38 0.25 0.00 -1.01 0.00 0.00 31.44 27.85 2qal n GLU 78 CO 0.00 0.00 0.00 -1.25 0.09 0.00 0.00 177.13 175.97 2qal s PRO 79 N -4.52 -1.42 0.05 3.49 0.04 -1.26 -3.30 135.00 128.08 2qal s PRO 79 Ca 0.04 0.42 -0.02 0.00 0.04 0.00 0.00 61.00 61.48 2qal s PRO 79 Cb -0.02 -1.53 -0.03 0.00 0.04 0.00 0.00 34.50 32.97 2qal s PRO 79 CO 0.86 -3.95 0.01 0.99 0.04 0.00 0.00 177.00 174.94 2qal s THR 80 N -2.57 0.18 0.11 1.26 2.01 -1.26 -4.76 115.64 110.61 2qal s THR 80 Ca 0.68 -1.48 -0.26 0.00 0.31 0.00 0.00 61.69 60.95 2qal s THR 80 Cb -0.18 -1.17 -0.10 0.00 0.01 0.00 0.00 72.50 71.06 2qal s THR 80 CO 0.60 -0.81 1.67 -0.08 -0.69 0.00 0.00 174.62 175.30 2qal h GLU 81 N 3.47 -0.35 -0.25 4.92 4.22 -1.97 -2.72 114.58 121.89 2qal h GLU 81 Ca -0.33 0.02 -0.14 0.00 0.08 0.00 0.00 59.36 58.99 2qal h GLU 81 Cb 1.16 0.08 -0.01 0.00 0.50 0.00 0.00 28.75 30.49 2qal h GLU 81 CO 0.58 -0.23 -0.44 1.57 -2.18 0.00 0.00 179.01 178.31 2qal h LYS 82 N -0.36 0.63 -0.50 1.92 2.10 -1.97 -3.30 116.57 115.08 2qal h LYS 82 Ca 0.02 -0.34 0.10 0.00 -2.00 0.00 0.00 60.65 58.43 2qal h LYS 82 Cb 0.38 0.02 -0.10 0.00 -0.90 0.00 0.00 32.23 31.62 2qal h LYS 82 CO -0.10 0.94 -0.25 1.15 -2.00 0.00 0.00 179.45 179.20 2qal h THR 83 N 0.51 0.30 -0.10 0.07 2.02 -1.70 0.27 112.91 114.28 2qal h THR 83 Ca 0.04 0.00 0.04 0.00 0.77 0.00 0.00 66.41 67.25 2qal h THR 83 Cb 0.97 0.30 -0.06 0.00 -1.74 0.00 0.00 68.15 67.62 2qal h THR 83 CO 0.09 0.00 -0.46 0.58 0.37 0.00 0.00 175.52 176.10 2qal h VAL 84 N -0.13 0.10 0.00 3.16 2.07 -1.58 -0.60 116.25 119.27 2qal h VAL 84 Ca 0.23 0.00 -0.05 0.00 0.82 0.00 0.00 66.70 67.69 2qal h VAL 84 Cb 0.49 0.10 -0.01 0.00 -1.52 0.00 0.00 31.29 30.35 2qal h VAL 84 CO -0.58 0.00 -0.26 -2.24 0.02 0.00 0.00 177.57 174.51 2qal h ASP 85 N -0.54 0.00 0.00 0.57 2.03 -1.63 -2.33 116.42 114.51 2qal h ASP 85 Ca 0.06 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.36 2qal h ASP 85 Cb 0.66 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.16 2qal h ASP 85 CO -0.39 0.26 0.06 0.00 -1.03 0.00 0.00 179.24 178.14 2qal n ALA 86 N -2.44 0.94 0.02 4.15 0.00 0.90 -0.51 120.51 123.56 2qal n ALA 86 Ca -0.02 0.15 -0.09 0.00 0.00 0.00 0.00 53.44 53.48 2qal n ALA 86 Cb 0.32 -1.14 -0.13 0.00 0.00 0.00 0.00 19.45 18.50 2qal n ALA 86 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 2qal h LEU 87 N 0.00 0.04 -1.32 0.00 -0.00 -1.24 -3.28 115.31 109.51 2qal h LEU 87 Ca 0.00 -0.06 -0.06 0.00 -0.00 0.00 0.00 57.88 57.76 2qal h LEU 87 Cb 0.13 -0.01 -0.01 0.00 -0.00 0.00 0.00 40.66 40.76 2qal h LEU 87 CO 0.00 1.05 -0.21 0.24 -0.00 0.00 0.00 178.44 179.52 2qal h MET 88 N 0.01 0.20 0.00 1.13 2.86 -0.95 -0.31 114.93 117.87 2qal h MET 88 Ca -0.17 -0.06 0.00 0.00 -2.06 0.00 0.00 59.70 57.41 2qal h MET 88 Cb 1.92 -0.02 0.00 0.00 0.06 0.00 0.00 31.60 33.56 2qal h MET 88 CO 0.11 0.41 0.00 0.54 1.06 0.00 0.00 176.91 179.02 2qal n ARG 89 N -4.22 0.75 -3.15 1.72 3.00 -1.16 -4.39 116.66 109.21 2qal n ARG 89 Ca -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 57.85 57.86 2qal n ARG 89 Cb 0.32 -1.30 -0.00 0.00 0.00 0.00 0.00 32.46 31.48 2qal n ARG 89 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.63 176.46 2qal s LEU 90 N -1.59 -1.51 -0.39 0.55 0.20 -0.13 -5.09 118.68 110.71 2qal s LEU 90 Ca 0.21 -0.01 0.01 0.00 0.69 0.00 0.00 54.13 55.03 2qal s LEU 90 Cb 0.10 1.94 0.19 0.00 -0.43 0.00 0.00 46.19 47.99 2qal s LEU 90 CO 0.16 -0.25 0.83 1.51 -0.29 0.00 0.00 176.35 178.31 2qal s ASP 91 N 2.64 -1.01 0.00 3.68 3.84 -1.24 -4.78 116.67 119.80 2qal s ASP 91 Ca 0.13 -0.69 0.00 0.00 -0.00 0.00 0.00 52.55 51.99 2qal s ASP 91 Cb -0.08 1.30 0.00 0.00 -1.38 0.00 0.00 42.92 42.76 2qal s ASP 91 CO -0.22 -0.09 0.00 0.00 -0.00 0.00 0.00 175.17 174.86 2qal n LEU 92 N 3.77 0.00 -2.18 2.11 -0.00 -1.26 -5.09 117.00 114.35 2qal n LEU 92 Ca 0.10 0.00 -0.01 0.00 -0.00 0.00 0.00 56.01 56.10 2qal n LEU 92 Cb 0.60 0.00 -0.01 0.00 -0.00 0.00 0.00 43.42 44.01 2qal n LEU 92 CO -0.05 0.00 -0.44 0.00 -0.00 0.00 0.00 177.39 176.90 2qal n ALA 93 N -3.00 -2.58 0.13 1.47 0.00 -1.26 -4.83 120.51 110.44 2qal n ALA 93 Ca 0.00 0.84 0.01 0.00 0.00 0.00 0.00 53.44 54.29 2qal n ALA 93 Cb 0.00 -1.95 0.07 0.00 0.00 0.00 0.00 19.45 17.58 2qal n ALA 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2qal h ALA 94 N 3.43 0.69 0.00 0.00 0.00 -2.03 -3.22 119.26 118.13 2qal h ALA 94 Ca -0.13 -0.53 -0.02 0.00 0.00 0.00 0.00 54.91 54.23 2qal h ALA 94 Cb 0.29 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.98 2qal h ALA 94 CO 0.00 0.73 -0.09 0.78 0.00 0.00 0.00 179.25 180.68 2qal h GLY 95 N 2.97 0.00 -1.76 0.00 0.00 -1.97 -3.45 103.07 98.87 2qal h GLY 95 Ca -0.01 0.00 -0.45 0.00 0.00 0.00 0.00 47.33 46.88 2qal h GLY 95 CO 0.08 0.00 -0.02 -1.34 0.00 0.00 0.00 176.54 175.26 2qal s VAL 96 N -3.69 2.52 -0.16 4.60 -7.23 -1.22 -3.98 120.40 111.24 2qal s VAL 96 Ca 0.01 -0.69 -0.09 0.00 -1.81 0.00 0.00 61.98 59.40 2qal s VAL 96 Cb 0.10 -2.83 0.05 0.00 0.56 0.00 0.00 36.38 34.26 2qal s VAL 96 CO 0.58 0.00 0.38 -0.62 -0.31 0.00 0.00 175.10 175.13 2qal s ASP 97 N -4.52 -0.47 0.26 4.85 -1.08 0.80 -4.94 116.67 111.58 2qal s ASP 97 Ca 0.60 0.83 0.09 0.00 -0.52 0.00 0.00 52.55 53.55 2qal s ASP 97 Cb -0.09 0.72 -0.04 0.00 -1.46 0.00 0.00 42.92 42.05 2qal s ASP 97 CO 0.40 -0.18 0.00 0.68 0.52 0.00 0.00 175.17 176.58 2qal s VAL 98 N 1.26 3.50 -0.47 1.11 -7.23 -1.25 0.18 120.40 117.51 2qal s VAL 98 Ca -0.09 -1.86 0.07 0.00 -1.81 0.00 0.00 61.98 58.29 2qal s VAL 98 Cb -0.08 -2.86 0.26 0.00 0.56 0.00 0.00 36.38 34.25 2qal s VAL 98 CO -0.11 -0.35 0.87 1.67 -0.31 0.00 0.00 175.10 176.87 2qal n GLN 99 N -0.84 0.82 -1.88 4.82 7.27 -0.65 -4.90 117.38 122.02 2qal n GLN 99 Ca -0.07 -2.03 -0.42 0.00 0.07 0.00 0.00 57.00 54.55 2qal n GLN 99 Cb 0.59 -1.37 -0.03 0.00 2.41 0.00 0.00 30.24 31.84 2qal n GLN 99 CO 0.00 0.00 0.00 0.96 0.07 0.00 0.00 177.06 178.09 2qal s ILE 100 N 0.25 3.34 0.24 1.69 -4.36 -1.26 -2.78 121.20 118.33 2qal s ILE 100 Ca 0.31 0.44 0.02 0.00 -0.26 0.00 0.00 60.65 61.17 2qal s ILE 100 Cb 0.24 -3.29 -0.01 0.00 1.25 0.00 0.00 42.46 40.65 2qal s ILE 100 CO -0.19 -0.04 0.08 -1.20 0.24 0.00 0.00 174.94 173.84 2qal n SER 101 N 7.19 1.13 -0.48 4.36 7.64 0.29 -4.96 113.62 128.80 2qal n SER 101 Ca 0.18 -2.28 0.14 0.00 1.01 0.00 0.00 58.87 57.93 2qal n SER 101 Cb 0.42 0.60 0.52 0.00 -1.01 0.00 0.00 64.21 64.75 2qal n SER 101 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21