#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qbj s ILE 6 N 0.00 1.23 0.24 8.89 1.01 -1.16 -4.85 121.20 126.56 2qbj s ILE 6 Ca 0.00 -0.45 -0.23 0.00 0.00 0.00 0.00 60.65 59.97 2qbj s ILE 6 Cb 0.00 -1.18 -0.09 0.00 0.01 0.00 0.00 42.46 41.21 2qbj s ILE 6 CO 0.00 0.39 0.80 -0.13 0.00 0.00 0.00 174.94 176.01 2qbj s ARG 7 N 1.34 4.42 -0.44 2.79 0.52 0.18 -2.13 118.95 125.63 2qbj s ARG 7 Ca -0.01 1.07 0.02 0.00 -0.52 0.00 0.00 55.73 56.29 2qbj s ARG 7 Cb -0.14 -2.93 0.13 0.00 0.52 0.00 0.00 34.95 32.53 2qbj s ARG 7 CO -0.05 0.39 0.22 0.42 0.02 0.00 0.00 175.30 176.31 2qbj s ILE 8 N -1.48 1.64 -0.58 1.52 1.09 -1.11 -0.65 121.20 121.63 2qbj s ILE 8 Ca 0.44 -2.61 -0.27 0.00 -1.10 0.00 0.00 60.65 57.10 2qbj s ILE 8 Cb -0.19 -2.15 0.00 0.00 -1.06 0.00 0.00 42.46 39.06 2qbj s ILE 8 CO 0.23 -0.85 1.57 -0.13 -0.10 0.00 0.00 174.94 175.66 2qbj s ARG 9 N 0.34 3.09 -0.16 2.79 1.81 -0.91 -4.10 118.95 121.81 2qbj s ARG 9 Ca 0.17 0.51 -0.07 0.00 -1.72 0.00 0.00 55.73 54.61 2qbj s ARG 9 Cb -0.24 -4.22 -0.04 0.00 -0.45 0.00 0.00 34.95 30.00 2qbj s ARG 9 CO -0.02 -2.19 0.08 -0.51 -0.68 0.00 0.00 175.30 171.98 2qbj s LEU 10 N 7.00 3.95 -0.08 2.53 1.43 0.52 -0.43 118.68 133.61 2qbj s LEU 10 Ca 0.57 0.18 -0.03 0.00 -1.03 0.00 0.00 54.13 53.82 2qbj s LEU 10 Cb -0.12 -1.99 0.04 0.00 0.03 0.00 0.00 46.19 44.16 2qbj s LEU 10 CO 0.23 0.24 0.15 -0.54 0.23 0.00 0.00 176.35 176.66 2qbj s LYS 11 N -0.00 0.04 0.15 1.70 1.02 -1.00 -0.47 119.74 121.18 2qbj s LYS 11 Ca 0.07 0.49 0.03 0.00 0.02 0.00 0.00 55.97 56.58 2qbj s LYS 11 Cb -0.12 -0.26 -0.04 0.00 -0.52 0.00 0.00 37.83 36.89 2qbj s LYS 11 CO 0.01 -0.27 -0.05 0.00 -0.92 0.00 0.00 175.35 174.12 2qbj s ALA 12 N 1.95 1.29 -2.05 5.17 0.00 -0.83 -1.27 121.76 126.01 2qbj s ALA 12 Ca -0.00 -1.50 0.13 0.00 0.00 0.00 0.00 51.96 50.59 2qbj s ALA 12 Cb -0.12 0.28 0.40 0.00 0.00 0.00 0.00 23.12 23.69 2qbj s ALA 12 CO -0.06 -0.23 1.32 1.19 0.00 0.00 0.00 175.76 177.99 2qbj n PHE 13 N -0.18 0.43 -3.55 0.00 0.99 -1.26 -1.00 117.46 112.88 2qbj n PHE 13 Ca -0.09 -0.21 -0.01 0.00 -0.00 0.00 0.00 57.45 57.13 2qbj n PHE 13 Cb 0.62 0.00 -0.05 0.00 -1.00 0.00 0.00 39.48 39.05 2qbj n PHE 13 CO 0.00 0.00 0.00 0.16 -0.00 0.00 0.00 176.76 176.92 2qbj s ASP 14 N -1.11 -0.73 0.36 4.37 1.47 -1.26 -4.75 116.67 115.02 2qbj s ASP 14 Ca 0.26 1.06 0.17 0.00 1.18 0.00 0.00 52.55 55.21 2qbj s ASP 14 Cb 0.13 1.63 1.16 0.00 -0.34 0.00 0.00 42.92 45.51 2qbj s ASP 14 CO 0.18 -0.16 1.65 1.12 0.68 0.00 0.00 175.17 178.65 2qbj h HIS 15 N 7.14 0.87 0.09 2.11 2.07 -1.92 -0.85 115.15 124.66 2qbj h HIS 15 Ca -0.21 0.04 0.01 0.00 -2.85 0.00 0.00 60.37 57.35 2qbj h HIS 15 Cb 1.15 -0.23 -0.04 0.00 2.57 0.00 0.00 27.41 30.86 2qbj h HIS 15 CO 0.15 -0.22 -0.48 0.00 -3.07 0.00 0.00 177.93 174.31 2qbj h ARG 16 N 0.25 -0.65 0.02 5.12 3.08 -1.99 0.31 114.38 120.53 2qbj h ARG 16 Ca 0.76 0.04 0.02 0.00 0.07 0.00 0.00 59.98 60.87 2qbj h ARG 16 Cb 1.84 0.15 -0.02 0.00 0.08 0.00 0.00 29.97 32.01 2qbj h ARG 16 CO -0.61 -0.43 -0.13 1.25 -1.07 0.00 0.00 179.97 178.98 2qbj h LEU 17 N -0.67 -0.37 -1.06 3.04 6.46 -1.60 -2.75 115.31 118.35 2qbj h LEU 17 Ca -0.00 0.05 -0.01 0.00 -0.12 0.00 0.00 57.88 57.80 2qbj h LEU 17 Cb 0.68 0.15 -0.04 0.00 -0.73 0.00 0.00 40.66 40.73 2qbj h LEU 17 CO -0.27 -0.19 0.48 -0.29 -0.62 0.00 0.00 178.44 177.56 2qbj h ILE 18 N -0.23 1.23 0.05 4.05 2.10 -1.23 -2.57 117.51 120.91 2qbj h ILE 18 Ca 0.04 -0.53 0.00 0.00 1.08 0.00 0.00 64.86 65.45 2qbj h ILE 18 Cb 0.28 0.08 -0.01 0.00 -1.09 0.00 0.00 36.82 36.08 2qbj h ILE 18 CO -0.11 0.25 -0.06 0.44 -1.08 0.00 0.00 178.15 177.59 2qbj h ASP 19 N 1.15 -0.16 -0.93 2.19 3.45 -0.16 0.67 116.42 122.64 2qbj h ASP 19 Ca 0.30 0.02 0.03 0.00 0.43 0.00 0.00 57.03 57.80 2qbj h ASP 19 Cb -0.02 0.06 -0.05 0.00 -0.56 0.00 0.00 39.33 38.75 2qbj h ASP 19 CO -0.05 -0.09 0.61 1.56 -1.57 0.00 0.00 179.24 179.69 2qbj h GLN 20 N -0.13 1.16 -0.11 3.56 4.20 -1.35 0.12 115.11 122.57 2qbj h GLN 20 Ca 0.01 -0.07 -0.09 0.00 0.06 0.00 0.00 58.65 58.56 2qbj h GLN 20 Cb 0.13 -0.26 -0.01 0.00 0.30 0.00 0.00 27.48 27.64 2qbj h GLN 20 CO -0.02 0.77 -0.32 0.00 -0.67 0.00 0.00 178.83 178.59 2qbj h ALA 21 N 1.37 1.27 0.23 3.87 0.00 -1.12 -2.27 119.26 122.60 2qbj h ALA 21 Ca 0.36 -0.34 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 2qbj h ALA 21 Cb -0.04 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.66 2qbj h ALA 21 CO -0.11 0.50 -0.11 1.15 0.00 0.00 0.00 179.25 180.69 2qbj h THR 22 N 0.18 0.61 -0.68 0.00 2.02 0.30 -2.98 112.91 112.38 2qbj h THR 22 Ca 0.02 -0.97 0.14 0.00 0.77 0.00 0.00 66.41 66.38 2qbj h THR 22 Cb 0.66 1.03 -0.11 0.00 -1.74 0.00 0.00 68.15 67.99 2qbj h THR 22 CO 0.05 0.16 0.10 0.00 0.37 0.00 0.00 175.52 176.19 2qbj h ALA 23 N -0.52 0.78 0.34 6.16 0.00 -0.79 0.20 119.26 125.43 2qbj h ALA 23 Ca -0.03 0.18 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 2qbj h ALA 23 Cb 0.49 0.27 -0.02 0.00 0.00 0.00 0.00 17.79 18.53 2qbj h ALA 23 CO 0.05 -0.36 -0.37 1.49 0.00 0.00 0.00 179.25 180.06 2qbj h GLU 24 N 0.20 -0.69 -0.60 0.00 4.81 -1.48 0.60 114.58 117.42 2qbj h GLU 24 Ca 0.37 0.05 0.12 0.00 -0.13 0.00 0.00 59.36 59.77 2qbj h GLU 24 Cb 0.61 0.16 -0.11 0.00 0.63 0.00 0.00 28.75 30.04 2qbj h GLU 24 CO -0.51 -0.46 -0.11 0.82 -0.73 0.00 0.00 179.01 178.01 2qbj h ILE 25 N -0.72 0.43 0.38 2.32 2.04 -1.27 -0.81 117.51 119.88 2qbj h ILE 25 Ca -0.04 -0.01 -0.02 0.00 1.00 0.00 0.00 64.86 65.79 2qbj h ILE 25 Cb 0.63 0.40 -0.00 0.00 -0.74 0.00 0.00 36.82 37.11 2qbj h ILE 25 CO -0.06 0.00 -0.26 0.58 0.00 0.00 0.00 178.15 178.41 2qbj h VAL 26 N 0.02 0.00 -0.79 1.67 2.07 -0.56 -0.50 116.25 118.16 2qbj h VAL 26 Ca 0.29 0.00 0.11 0.00 0.82 0.00 0.00 66.70 67.93 2qbj h VAL 26 Cb 0.46 0.00 -0.13 0.00 -1.52 0.00 0.00 31.29 30.10 2qbj h VAL 26 CO -0.59 0.00 -0.43 -0.08 0.02 0.00 0.00 177.57 176.49 2qbj h GLU 27 N -0.60 -0.10 0.52 1.57 4.81 0.61 -1.55 114.58 119.83 2qbj h GLU 27 Ca -0.05 0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.17 2qbj h GLU 27 Cb 0.49 0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.88 2qbj h GLU 27 CO 0.03 -0.07 -0.39 1.79 -0.73 0.00 0.00 179.01 179.65 2qbj h THR 28 N -0.10 0.21 -1.00 0.32 1.35 -1.13 -2.85 112.91 109.71 2qbj h THR 28 Ca 0.24 0.00 0.28 0.00 -0.55 0.00 0.00 66.41 66.38 2qbj h THR 28 Cb 0.55 0.21 -0.14 0.00 -1.73 0.00 0.00 68.15 67.05 2qbj h THR 28 CO -0.83 0.00 0.57 0.00 -0.25 0.00 0.00 175.52 175.01 2qbj h ALA 29 N -0.56 1.85 0.39 6.62 0.00 -0.39 -1.90 119.26 125.27 2qbj h ALA 29 Ca -0.06 0.16 -0.02 0.00 0.00 0.00 0.00 54.91 54.99 2qbj h ALA 29 Cb 0.75 0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.63 2qbj h ALA 29 CO 0.02 -0.42 -0.19 0.87 0.00 0.00 0.00 179.25 179.53 2qbj h LYS 30 N 0.45 -0.51 -2.77 0.00 1.57 -1.07 -3.13 116.57 111.11 2qbj h LYS 30 Ca 0.68 0.03 -0.70 0.00 -1.87 0.00 0.00 60.65 58.80 2qbj h LYS 30 Cb 1.43 0.12 -0.06 0.00 0.08 0.00 0.00 32.23 33.80 2qbj h LYS 30 CO -0.54 -0.29 3.00 2.89 -0.57 0.00 0.00 179.45 183.94 2qbj n ARG 31 N -5.28 4.17 0.00 3.15 1.85 -0.71 -3.24 116.66 116.59 2qbj n ARG 31 Ca -0.11 -2.88 0.00 0.00 -1.00 0.00 0.00 57.85 53.86 2qbj n ARG 31 Cb 0.25 -2.69 0.00 0.00 -1.05 0.00 0.00 32.46 28.97 2qbj n ARG 31 CO 0.00 0.00 0.00 -2.37 -0.01 0.00 0.00 177.63 175.25 2qbj n THR 32 N 2.52 0.00 0.00 8.89 5.66 -1.23 -4.98 114.28 125.15 2qbj n THR 32 Ca 0.69 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.69 2qbj n THR 32 Cb 0.25 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.03 2qbj n THR 32 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 2qbj n GLY 33 N 0.00 1.04 3.03 1.09 0.00 -1.20 -4.35 105.19 104.79 2qbj n GLY 33 Ca 0.00 -0.23 -0.36 0.00 0.00 0.00 0.00 46.02 45.43 2qbj n GLY 33 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2qbj n ALA 34 N 0.00 -5.34 -0.04 4.61 0.00 -1.19 -4.93 120.51 113.62 2qbj n ALA 34 Ca 0.00 -0.70 0.01 0.00 0.00 0.00 0.00 53.44 52.74 2qbj n ALA 34 Cb 0.00 -1.17 -0.12 0.00 0.00 0.00 0.00 19.45 18.15 2qbj n ALA 34 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2qbj n GLN 35 N 2.23 1.00 -0.97 0.00 10.64 -1.07 -4.27 117.38 124.95 2qbj n GLN 35 Ca -0.01 -0.08 0.00 0.00 -1.83 0.00 0.00 57.00 55.08 2qbj n GLN 35 Cb 0.56 -1.39 0.00 0.00 -0.86 0.00 0.00 30.24 28.55 2qbj n GLN 35 CO 0.00 0.00 0.00 0.28 -1.83 0.00 0.00 177.06 175.51 2qbj n VAL 36 N -2.31 -3.57 -0.40 -0.39 0.31 -1.26 -4.72 118.33 105.99 2qbj n VAL 36 Ca -0.14 1.43 -0.15 0.00 -0.01 0.00 0.00 64.34 65.47 2qbj n VAL 36 Cb 0.71 -2.08 0.10 0.00 -0.91 0.00 0.00 33.84 31.65 2qbj n VAL 36 CO 0.00 0.00 0.00 -1.14 -1.32 0.00 0.00 176.83 174.37 2qbj n ARG 37 N -0.60 1.77 -1.39 5.55 3.00 -0.82 -4.73 116.66 119.43 2qbj n ARG 37 Ca 0.00 -1.79 0.00 0.00 -0.00 0.00 0.00 57.85 56.06 2qbj n ARG 37 Cb 0.00 -1.70 0.00 0.00 0.00 0.00 0.00 32.46 30.76 2qbj n ARG 37 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 2qbj n GLY 38 N -0.39 -4.02 3.66 5.14 0.00 -1.26 -4.77 105.19 103.55 2qbj n GLY 38 Ca 0.35 -0.88 -0.43 0.00 0.00 0.00 0.00 46.02 45.07 2qbj n GLY 38 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2qbj s PRO 39 N -5.03 4.21 -0.16 1.61 0.04 -1.26 -4.07 135.00 130.34 2qbj s PRO 39 Ca 0.00 1.91 -0.07 0.00 0.04 0.00 0.00 61.00 62.88 2qbj s PRO 39 Cb 0.00 -3.85 -0.04 0.00 0.04 0.00 0.00 34.50 30.65 2qbj s PRO 39 CO 0.00 -0.76 0.08 0.42 0.04 0.00 0.00 177.00 176.79 2qbj s ILE 40 N 3.65 4.98 -0.10 0.56 1.01 -1.26 -4.89 121.20 125.15 2qbj s ILE 40 Ca 0.63 0.03 -0.14 0.00 0.00 0.00 0.00 60.65 61.17 2qbj s ILE 40 Cb -0.27 -3.22 -0.12 0.00 0.01 0.00 0.00 42.46 38.86 2qbj s ILE 40 CO 0.22 0.50 0.46 1.55 0.00 0.00 0.00 174.94 177.67 2qbj h PRO 41 N 6.18 -0.08 -2.25 2.79 0.13 -1.95 -1.96 132.00 134.86 2qbj h PRO 41 Ca -0.43 0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.71 2qbj h PRO 41 Cb 1.18 0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.33 2qbj h PRO 41 CO 0.67 0.33 -0.58 1.28 -0.23 0.00 0.00 178.00 179.47 2qbj n LEU 42 N -4.78 -1.17 -4.68 1.56 4.32 -1.26 -4.19 117.00 106.79 2qbj n LEU 42 Ca -0.05 1.75 -0.45 0.00 -0.02 0.00 0.00 56.01 57.24 2qbj n LEU 42 Cb 0.22 -1.48 -0.04 0.00 -1.62 0.00 0.00 43.42 40.49 2qbj n LEU 42 CO 0.17 -0.33 1.34 -0.81 -1.22 0.00 0.00 177.39 176.54 2qbj n PRO 43 N -1.91 2.43 -2.89 3.23 -0.04 -1.26 -4.72 135.00 129.84 2qbj n PRO 43 Ca 0.00 0.88 -0.43 0.00 -0.04 0.00 0.00 63.50 63.91 2qbj n PRO 43 Cb 0.23 -2.71 -0.05 0.00 -0.04 0.00 0.00 33.50 30.94 2qbj n PRO 43 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 2qbj s THR 44 N 1.92 4.47 0.66 0.52 2.01 -1.26 -4.88 115.64 119.08 2qbj s THR 44 Ca 0.81 0.22 -0.17 0.00 0.31 0.00 0.00 61.69 62.87 2qbj s THR 44 Cb -0.60 -4.49 -0.00 0.00 0.01 0.00 0.00 72.50 67.42 2qbj s THR 44 CO 0.39 -1.03 1.19 -0.13 -0.69 0.00 0.00 174.62 174.35 2qbj s ARG 45 N 3.72 2.63 -0.21 4.92 0.52 -1.24 -4.81 118.95 124.49 2qbj s ARG 45 Ca 0.29 1.71 -0.04 0.00 -0.52 0.00 0.00 55.73 57.17 2qbj s ARG 45 Cb -0.13 -1.90 0.10 0.00 0.52 0.00 0.00 34.95 33.54 2qbj s ARG 45 CO 0.19 -1.44 0.23 -1.59 0.02 0.00 0.00 175.30 172.71 2qbj s LYS 46 N -3.69 0.20 -0.11 3.54 -2.85 -1.26 -2.01 119.74 113.56 2qbj s LYS 46 Ca 0.74 0.21 -0.30 0.00 -1.00 0.00 0.00 55.97 55.63 2qbj s LYS 46 Cb -0.28 -1.18 -0.01 0.00 -2.06 0.00 0.00 37.83 34.30 2qbj s LYS 46 CO 0.39 -0.66 1.01 -1.21 0.10 0.00 0.00 175.35 174.98 2qbj s GLU 47 N 2.33 4.41 0.15 1.78 8.01 -1.09 -4.87 118.70 129.43 2qbj s GLU 47 Ca 0.07 1.40 0.04 0.00 0.01 0.00 0.00 54.97 56.49 2qbj s GLU 47 Cb -0.16 -3.55 -0.04 0.00 -4.31 0.00 0.00 34.13 26.08 2qbj s GLU 47 CO -0.13 -0.34 0.17 1.03 0.01 0.00 0.00 175.26 176.00 2qbj s ARG 48 N 2.09 3.04 -0.03 1.61 0.52 -1.26 -1.29 118.95 123.64 2qbj s ARG 48 Ca 0.48 -0.77 -0.01 0.00 -0.52 0.00 0.00 55.73 54.92 2qbj s ARG 48 Cb -0.18 -2.74 0.03 0.00 0.52 0.00 0.00 34.95 32.57 2qbj s ARG 48 CO 0.17 0.51 0.04 -0.06 0.02 0.00 0.00 175.30 175.98 2qbj s PHE 49 N -1.70 0.07 -0.14 -0.53 0.40 0.39 -4.96 117.98 111.51 2qbj s PHE 49 Ca 0.32 0.15 -0.02 0.00 -0.60 0.00 0.00 56.93 56.78 2qbj s PHE 49 Cb -0.11 -0.33 -0.02 0.00 0.51 0.00 0.00 43.02 43.07 2qbj s PHE 49 CO 0.25 -0.13 -0.07 0.99 0.70 0.00 0.00 175.22 176.96 2qbj s THR 50 N 1.40 3.64 -0.17 0.64 2.01 -1.25 -0.10 115.64 121.81 2qbj s THR 50 Ca -0.05 -0.46 -0.09 0.00 0.31 0.00 0.00 61.69 61.41 2qbj s THR 50 Cb -0.13 -2.57 0.06 0.00 0.01 0.00 0.00 72.50 69.88 2qbj s THR 50 CO -0.03 0.51 0.41 0.54 -0.69 0.00 0.00 174.62 175.36 2qbj s VAL 51 N 0.21 -0.07 -0.18 3.82 0.11 -0.55 -4.88 120.40 118.86 2qbj s VAL 51 Ca -0.04 0.10 -0.33 0.00 -2.93 0.00 0.00 61.98 58.78 2qbj s VAL 51 Cb -0.14 -0.61 -0.10 0.00 -1.53 0.00 0.00 36.38 34.00 2qbj s VAL 51 CO 0.04 0.04 2.05 0.18 -3.33 0.00 0.00 175.10 174.08 2qbj n LEU 52 N 4.34 3.10 0.19 2.54 4.32 -1.26 -0.20 117.00 130.04 2qbj n LEU 52 Ca -0.22 0.63 -0.14 0.00 -0.02 0.00 0.00 56.01 56.26 2qbj n LEU 52 Cb 0.55 -1.40 -0.08 0.00 -1.62 0.00 0.00 43.42 40.87 2qbj n LEU 52 CO 0.08 -0.37 0.65 -0.29 -1.22 0.00 0.00 177.39 176.23 2qbj h ILE 53 N 6.31 0.67 -3.58 -0.08 2.10 -1.84 -3.44 117.51 117.65 2qbj h ILE 53 Ca -0.41 -0.30 -0.52 0.00 1.08 0.00 0.00 64.86 64.71 2qbj h ILE 53 Cb 1.28 0.82 0.03 0.00 -1.09 0.00 0.00 36.82 37.86 2qbj h ILE 53 CO 0.97 0.06 0.60 -0.55 -1.08 0.00 0.00 178.15 178.15 2qbj s SER 54 N -4.90 6.97 0.00 2.19 0.15 -1.26 -5.00 113.70 111.85 2qbj s SER 54 Ca -0.15 2.41 -0.30 0.00 0.70 0.00 0.00 55.95 58.61 2qbj s SER 54 Cb 0.03 -2.62 -0.03 0.00 -1.71 0.00 0.00 66.02 61.69 2qbj s SER 54 CO 0.60 -0.44 0.98 -2.16 1.20 0.00 0.00 173.24 173.42 2qbj s PRO 55 N -0.71 4.56 0.28 5.44 0.04 -1.26 -4.75 135.00 138.60 2qbj s PRO 55 Ca 0.52 1.42 0.00 0.00 0.04 0.00 0.00 61.00 62.99 2qbj s PRO 55 Cb -0.36 -3.46 0.00 0.00 0.04 0.00 0.00 34.50 30.73 2qbj s PRO 55 CO 0.41 -0.05 0.00 1.58 0.04 0.00 0.00 177.00 178.99 2qbj n HIS 56 N 3.88 -3.18 -1.24 0.56 -0.00 -1.26 -4.97 115.22 109.00 2qbj n HIS 56 Ca 0.06 1.66 0.07 0.00 -0.00 0.00 0.00 57.72 59.52 2qbj n HIS 56 Cb 0.51 -2.92 -0.02 0.00 -0.00 0.00 0.00 29.99 27.56 2qbj n HIS 56 CO 0.00 0.00 0.00 1.55 -0.00 0.00 0.00 176.34 177.89 2qbj n VAL 57 N -0.07 0.00 -2.58 3.57 3.14 -1.26 -4.97 118.33 116.15 2qbj n VAL 57 Ca 0.00 0.00 -0.00 0.00 -2.96 0.00 0.00 64.34 61.38 2qbj n VAL 57 Cb 0.00 -0.18 0.00 0.00 -1.06 0.00 0.00 33.84 32.60 2qbj n VAL 57 CO 0.00 0.00 0.00 0.59 -6.46 0.00 0.00 176.83 170.96 2qbj n ASN 58 N -4.14 -6.08 0.19 6.55 3.02 -1.26 -4.85 115.26 108.69 2qbj n ASN 58 Ca 0.00 -0.02 0.05 0.00 -0.03 0.00 0.00 54.58 54.58 2qbj n ASN 58 Cb 0.24 -4.03 0.38 0.00 -0.61 0.00 0.00 39.78 35.76 2qbj n ASN 58 CO 0.00 0.00 0.00 0.07 -2.62 0.00 0.00 177.26 174.71 2qbj h LYS 59 N 0.39 0.00 0.00 3.52 2.10 -1.95 -2.58 116.57 118.05 2qbj h LYS 59 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 2qbj h LYS 59 Cb 0.98 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.31 2qbj h LYS 59 CO 0.21 0.37 0.00 -0.25 -2.00 0.00 0.00 179.45 177.77 2qbj n ASP 60 N -3.80 0.00 0.00 7.07 9.92 -1.26 -4.17 116.55 124.30 2qbj n ASP 60 Ca -0.01 -0.60 0.00 0.00 -0.53 0.00 0.00 54.79 53.65 2qbj n ASP 60 Cb 0.44 -0.05 0.00 0.00 -0.64 0.00 0.00 41.12 40.88 2qbj n ASP 60 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 2qbj n ALA 61 N -1.05 0.00 -1.28 2.24 0.00 -0.97 -5.02 120.51 114.44 2qbj n ALA 61 Ca 0.16 0.00 0.15 0.00 0.00 0.00 0.00 53.44 53.75 2qbj n ALA 61 Cb 0.09 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.49 2qbj n ALA 61 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2qbj n ARG 62 N -0.08 -2.55 -3.59 0.00 5.12 -1.25 -4.71 116.66 109.60 2qbj n ARG 62 Ca 0.00 1.91 -0.14 0.00 -1.93 0.00 0.00 57.85 57.69 2qbj n ARG 62 Cb 0.00 -3.15 -0.06 0.00 -1.16 0.00 0.00 32.46 28.09 2qbj n ARG 62 CO 0.00 0.00 0.00 0.34 -1.93 0.00 0.00 177.63 176.04 2qbj s ASP 63 N -6.43 -0.62 -0.26 0.55 -1.08 0.72 -3.96 116.67 105.60 2qbj s ASP 63 Ca 0.00 0.97 -0.09 0.00 -0.52 0.00 0.00 52.55 52.91 2qbj s ASP 63 Cb 0.00 0.91 -0.04 0.00 -1.46 0.00 0.00 42.92 42.33 2qbj s ASP 63 CO 0.00 -0.36 0.12 -1.10 0.52 0.00 0.00 175.17 174.35 2qbj s GLN 64 N -0.35 3.80 -0.00 4.34 -1.52 -1.26 -1.48 119.66 123.18 2qbj s GLN 64 Ca -0.03 -0.40 0.07 0.00 -1.95 0.00 0.00 55.36 53.05 2qbj s GLN 64 Cb -0.03 -3.47 -0.02 0.00 -0.22 0.00 0.00 33.01 29.27 2qbj s GLN 64 CO 0.03 -0.17 -0.23 0.71 -0.25 0.00 0.00 175.29 175.38 2qbj s TYR 65 N 1.64 2.05 -0.02 0.91 4.12 0.85 -4.96 117.35 121.95 2qbj s TYR 65 Ca 0.07 -0.39 -0.05 0.00 0.02 0.00 0.00 57.07 56.72 2qbj s TYR 65 Cb -0.15 -1.30 0.00 0.00 -1.52 0.00 0.00 41.96 38.99 2qbj s TYR 65 CO 0.07 0.00 0.11 -1.83 0.02 0.00 0.00 175.55 173.92 2qbj s GLU 66 N -0.72 0.29 -0.28 -0.62 -1.05 -1.26 0.15 118.70 115.20 2qbj s GLU 66 Ca 0.09 -0.14 0.03 0.00 -0.15 0.00 0.00 54.97 54.80 2qbj s GLU 66 Cb -0.09 0.12 0.07 0.00 -0.44 0.00 0.00 34.13 33.79 2qbj s GLU 66 CO -0.00 -0.06 -0.07 0.42 0.95 0.00 0.00 175.26 176.51 2qbj s ILE 67 N -0.66 2.14 -0.38 1.83 1.01 -0.41 -5.00 121.20 119.73 2qbj s ILE 67 Ca -0.07 -1.78 -0.23 0.00 0.00 0.00 0.00 60.65 58.57 2qbj s ILE 67 Cb -0.05 -2.34 0.01 0.00 0.01 0.00 0.00 42.46 40.10 2qbj s ILE 67 CO 0.01 -0.18 0.77 -0.13 0.00 0.00 0.00 174.94 175.41 2qbj s ARG 68 N 1.08 3.68 -0.51 2.79 0.52 -1.26 -2.65 118.95 122.60 2qbj s ARG 68 Ca -0.04 0.21 -0.12 0.00 -0.52 0.00 0.00 55.73 55.26 2qbj s ARG 68 Cb -0.20 -3.83 0.13 0.00 0.52 0.00 0.00 34.95 31.57 2qbj s ARG 68 CO -0.06 -0.89 0.42 0.99 0.02 0.00 0.00 175.30 175.79 2qbj s THR 69 N 3.10 4.67 0.66 0.02 2.01 -0.85 -4.35 115.64 120.91 2qbj s THR 69 Ca 0.30 -1.69 -0.11 0.00 0.31 0.00 0.00 61.69 60.50 2qbj s THR 69 Cb -0.13 -4.03 -0.01 0.00 0.01 0.00 0.00 72.50 68.33 2qbj s THR 69 CO 0.18 -0.83 1.05 -1.00 -0.69 0.00 0.00 174.62 173.33 2qbj s HIS 70 N 1.42 3.26 0.08 4.92 0.09 -0.17 -3.68 115.29 121.21 2qbj s HIS 70 Ca 0.05 1.39 -0.07 0.00 -0.00 0.00 0.00 55.06 56.43 2qbj s HIS 70 Cb -0.27 -2.84 -0.01 0.00 -0.00 0.00 0.00 32.58 29.46 2qbj s HIS 70 CO 0.01 -1.05 0.14 -0.48 -0.00 0.00 0.00 174.74 173.35 2qbj s LEU 71 N -5.35 1.68 -0.02 0.89 2.34 -1.26 -1.96 118.68 115.00 2qbj s LEU 71 Ca 0.57 -0.72 -0.03 0.00 0.06 0.00 0.00 54.13 54.02 2qbj s LEU 71 Cb -0.13 0.83 0.00 0.00 -0.56 0.00 0.00 46.19 46.33 2qbj s LEU 71 CO 0.53 -0.69 0.07 -0.13 -1.06 0.00 0.00 176.35 175.07 2qbj s ARG 72 N -3.79 0.15 -0.26 1.48 1.81 0.38 -4.54 118.95 114.18 2qbj s ARG 72 Ca 0.05 -0.03 -0.14 0.00 -1.72 0.00 0.00 55.73 53.89 2qbj s ARG 72 Cb 0.05 0.06 -0.11 0.00 -0.45 0.00 0.00 34.95 34.50 2qbj s ARG 72 CO -0.10 -0.02 -0.35 -0.11 -0.68 0.00 0.00 175.30 174.03 2qbj n LEU 73 N 2.74 1.93 0.00 2.53 -0.00 -0.74 -0.35 117.00 123.11 2qbj n LEU 73 Ca -0.14 0.33 0.00 0.00 -0.00 0.00 0.00 56.01 56.20 2qbj n LEU 73 Cb 0.59 -0.80 0.00 0.00 -0.00 0.00 0.00 43.42 43.21 2qbj n LEU 73 CO 0.23 0.46 0.00 0.52 -0.00 0.00 0.00 177.39 178.60 2qbj n VAL 74 N -4.26 0.00 -2.66 1.96 0.31 -1.26 -2.76 118.33 109.66 2qbj n VAL 74 Ca -0.49 0.00 -0.04 0.00 -0.01 0.00 0.00 64.34 63.80 2qbj n VAL 74 Cb 0.83 0.00 -0.03 0.00 -0.91 0.00 0.00 33.84 33.73 2qbj n VAL 74 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 2qbj n ASP 75 N 2.81 -2.50 -4.83 4.52 -0.08 -1.26 -3.66 116.55 111.56 2qbj n ASP 75 Ca 0.00 1.32 -0.33 0.00 -1.51 0.00 0.00 54.79 54.27 2qbj n ASP 75 Cb 0.00 -4.49 -0.07 0.00 2.34 0.00 0.00 41.12 38.91 2qbj n ASP 75 CO 0.00 0.00 0.00 0.27 0.12 0.00 0.00 177.20 177.59 2qbj s ILE 76 N -0.52 4.49 0.21 5.18 -5.25 -0.90 -1.95 121.20 122.47 2qbj s ILE 76 Ca -0.21 1.30 0.07 0.00 -0.99 0.00 0.00 60.65 60.82 2qbj s ILE 76 Cb 0.01 -3.66 -0.04 0.00 2.95 0.00 0.00 42.46 41.72 2qbj s ILE 76 CO 0.56 -0.19 0.14 -0.69 -1.79 0.00 0.00 174.94 172.97 2qbj s VAL 77 N -2.00 4.29 -0.83 8.37 1.01 -1.26 0.14 120.40 130.11 2qbj s VAL 77 Ca 0.57 -1.34 -0.03 0.00 0.00 0.00 0.00 61.98 61.17 2qbj s VAL 77 Cb -0.11 -3.25 -0.01 0.00 0.00 0.00 0.00 36.38 33.01 2qbj s VAL 77 CO 0.16 -0.24 0.70 -0.62 0.00 0.00 0.00 175.10 175.10 2qbj n GLU 78 N -0.75 -1.42 -1.96 2.72 4.71 -1.26 -2.58 120.64 120.10 2qbj n GLU 78 Ca -0.08 1.12 -0.41 0.00 -0.01 0.00 0.00 57.16 57.78 2qbj n GLU 78 Cb 0.57 -4.57 -0.02 0.00 -1.01 0.00 0.00 31.44 26.41 2qbj n GLU 78 CO 0.00 0.00 0.00 -1.25 0.09 0.00 0.00 177.13 175.97 2qbj s PRO 79 N -4.01 4.23 0.07 3.49 0.04 -1.26 -3.35 135.00 134.22 2qbj s PRO 79 Ca 0.09 2.38 0.06 0.00 0.04 0.00 0.00 61.00 63.57 2qbj s PRO 79 Cb -0.02 -3.05 -0.04 0.00 0.04 0.00 0.00 34.50 31.43 2qbj s PRO 79 CO 0.81 -0.40 -0.10 0.99 0.04 0.00 0.00 177.00 178.34 2qbj s THR 80 N -0.70 3.41 0.21 1.26 2.01 -1.26 -4.95 115.64 115.61 2qbj s THR 80 Ca 0.54 -1.13 -0.10 0.00 0.31 0.00 0.00 61.69 61.31 2qbj s THR 80 Cb -0.43 -2.55 0.15 0.00 0.01 0.00 0.00 72.50 69.68 2qbj s THR 80 CO 0.53 0.20 1.71 -0.08 -0.69 0.00 0.00 174.62 176.29 2qbj h GLU 81 N 3.91 0.26 -0.04 4.92 4.22 -1.95 0.12 114.58 126.02 2qbj h GLU 81 Ca -0.49 -0.02 -0.18 0.00 0.08 0.00 0.00 59.36 58.76 2qbj h GLU 81 Cb 1.17 -0.06 0.01 0.00 0.50 0.00 0.00 28.75 30.37 2qbj h GLU 81 CO 0.52 0.17 -0.66 1.57 -2.18 0.00 0.00 179.01 178.44 2qbj h LYS 82 N 0.27 0.52 -0.23 1.92 2.10 -1.96 -3.27 116.57 115.93 2qbj h LYS 82 Ca 0.30 -0.50 0.02 0.00 -2.00 0.00 0.00 60.65 58.47 2qbj h LYS 82 Cb 0.43 0.13 -0.02 0.00 -0.90 0.00 0.00 32.23 31.87 2qbj h LYS 82 CO -0.38 1.14 0.07 1.15 -2.00 0.00 0.00 179.45 179.43 2qbj h THR 83 N 0.09 0.94 -0.69 0.07 2.02 -1.61 0.65 112.91 114.37 2qbj h THR 83 Ca -0.07 -0.06 0.03 0.00 0.77 0.00 0.00 66.41 67.08 2qbj h THR 83 Cb 1.34 0.75 -0.04 0.00 -1.74 0.00 0.00 68.15 68.45 2qbj h THR 83 CO 0.13 0.03 0.42 0.58 0.37 0.00 0.00 175.52 177.06 2qbj h VAL 84 N 0.17 1.08 -0.17 3.16 2.07 -0.91 -0.80 116.25 120.85 2qbj h VAL 84 Ca 0.10 -0.28 0.00 0.00 0.82 0.00 0.00 66.70 67.33 2qbj h VAL 84 Cb 0.07 0.18 0.00 0.00 -1.52 0.00 0.00 31.29 30.02 2qbj h VAL 84 CO -0.11 0.15 0.00 0.47 0.02 0.00 0.00 177.57 178.10 2qbj n ASP 85 N -4.68 1.38 0.10 0.57 8.00 -1.10 -3.63 116.55 117.19 2qbj n ASP 85 Ca 0.07 -1.74 0.12 0.00 0.71 0.00 0.00 54.79 53.95 2qbj n ASP 85 Cb 0.09 -0.11 0.16 0.00 -0.02 0.00 0.00 41.12 41.24 2qbj n ASP 85 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2qbj h ALA 86 N 3.85 0.68 -0.00 2.24 0.00 0.67 -3.24 119.26 123.45 2qbj h ALA 86 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 2qbj h ALA 86 Cb 0.39 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.18 2qbj h ALA 86 CO 0.00 0.00 -0.15 1.28 0.00 0.00 0.00 179.25 180.38 2qbj n LEU 87 N -2.42 0.23 0.20 0.00 7.99 -1.22 -3.20 117.00 118.58 2qbj n LEU 87 Ca 0.03 0.24 0.06 0.00 -0.01 0.00 0.00 56.01 56.33 2qbj n LEU 87 Cb 0.48 -0.35 0.42 0.00 -0.11 0.00 0.00 43.42 43.86 2qbj n LEU 87 CO 0.36 0.05 0.75 0.24 -1.51 0.00 0.00 177.39 177.28 2qbj h MET 88 N 0.13 0.00 0.06 3.23 2.86 -1.79 -2.80 114.93 116.62 2qbj h MET 88 Ca 0.00 0.00 -0.29 0.00 -2.06 0.00 0.00 59.70 57.35 2qbj h MET 88 Cb 0.45 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.08 2qbj h MET 88 CO 0.00 0.33 -1.54 0.00 1.06 0.00 0.00 176.91 176.76 2qbj h ARG 89 N 0.00 0.14 -4.00 1.72 -0.00 -1.77 -3.42 114.38 107.05 2qbj h ARG 89 Ca -0.00 -0.23 -0.77 0.00 -0.50 0.00 0.00 59.98 58.47 2qbj h ARG 89 Cb 0.72 0.09 -0.25 0.00 0.00 0.00 0.00 29.97 30.53 2qbj h ARG 89 CO 0.04 0.92 0.01 -1.17 0.00 0.00 0.00 179.97 179.77 2qbj s LEU 90 N -6.68 6.45 -0.29 3.04 2.96 -1.06 -4.94 118.68 118.16 2qbj s LEU 90 Ca -0.07 -2.30 -0.00 0.00 -0.22 0.00 0.00 54.13 51.54 2qbj s LEU 90 Cb 0.08 -2.22 0.19 0.00 0.50 0.00 0.00 46.19 44.74 2qbj s LEU 90 CO 0.83 -0.71 0.75 1.51 -1.32 0.00 0.00 176.35 177.41 2qbj s ASP 91 N 2.78 -1.21 0.00 3.68 3.84 -1.26 -4.80 116.67 119.71 2qbj s ASP 91 Ca 0.13 0.16 0.00 0.00 -0.00 0.00 0.00 52.55 52.84 2qbj s ASP 91 Cb -0.18 1.78 0.00 0.00 -1.38 0.00 0.00 42.92 43.14 2qbj s ASP 91 CO -0.04 -0.22 0.00 0.00 -0.00 0.00 0.00 175.17 174.91 2qbj n LEU 92 N 5.32 0.00 -3.01 2.11 -0.00 -1.26 -5.08 117.00 115.08 2qbj n LEU 92 Ca 0.06 0.00 -0.07 0.00 -0.00 0.00 0.00 56.01 56.00 2qbj n LEU 92 Cb 0.55 0.00 0.01 0.00 -0.00 0.00 0.00 43.42 43.98 2qbj n LEU 92 CO -0.09 0.00 -0.38 0.00 -0.00 0.00 0.00 177.39 176.92 2qbj n ALA 93 N -3.00 -2.77 0.21 1.47 0.00 -1.26 -4.79 120.51 110.37 2qbj n ALA 93 Ca 0.00 0.43 0.10 0.00 0.00 0.00 0.00 53.44 53.97 2qbj n ALA 93 Cb 0.00 -1.47 0.50 0.00 0.00 0.00 0.00 19.45 18.48 2qbj n ALA 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2qbj n ALA 94 N 0.61 1.19 -0.01 0.00 0.00 -1.26 -2.52 120.51 118.52 2qbj n ALA 94 Ca 0.01 0.15 -0.16 0.00 0.00 0.00 0.00 53.44 53.43 2qbj n ALA 94 Cb 0.33 -1.30 -0.11 0.00 0.00 0.00 0.00 19.45 18.37 2qbj n ALA 94 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 2qbj h GLY 95 N 0.58 0.34 -0.98 0.00 0.00 -1.99 -3.46 103.07 97.56 2qbj h GLY 95 Ca 0.00 -0.58 -0.45 0.00 0.00 0.00 0.00 47.33 46.30 2qbj h GLY 95 CO 0.00 0.51 0.33 -1.34 0.00 0.00 0.00 176.54 176.04 2qbj s VAL 96 N -3.22 2.07 0.01 4.60 -7.23 -1.05 -4.53 120.40 111.05 2qbj s VAL 96 Ca -0.14 -0.17 -0.01 0.00 -1.81 0.00 0.00 61.98 59.85 2qbj s VAL 96 Cb 0.02 -2.90 -0.01 0.00 0.56 0.00 0.00 36.38 34.05 2qbj s VAL 96 CO 0.78 0.00 0.00 -0.62 -0.31 0.00 0.00 175.10 174.96 2qbj s ASP 97 N -4.77 0.16 -0.03 4.85 -1.08 -0.40 -4.98 116.67 110.42 2qbj s ASP 97 Ca 0.69 -0.36 0.07 0.00 -0.52 0.00 0.00 52.55 52.43 2qbj s ASP 97 Cb -0.06 0.11 -0.02 0.00 -1.46 0.00 0.00 42.92 41.49 2qbj s ASP 97 CO 0.50 -0.26 -0.24 0.68 0.52 0.00 0.00 175.17 176.36 2qbj s VAL 98 N -1.18 1.94 -0.37 1.11 -7.23 -1.26 -2.37 120.40 111.03 2qbj s VAL 98 Ca -0.13 -1.04 0.12 0.00 -1.81 0.00 0.00 61.98 59.12 2qbj s VAL 98 Cb -0.08 -1.62 0.34 0.00 0.56 0.00 0.00 36.38 35.59 2qbj s VAL 98 CO -0.00 0.55 0.72 0.00 -0.31 0.00 0.00 175.10 176.05 2qbj n GLN 99 N 2.60 0.95 -1.81 4.82 6.02 0.43 -4.96 117.38 125.44 2qbj n GLN 99 Ca -0.16 -3.36 -0.21 0.00 -0.01 0.00 0.00 57.00 53.26 2qbj n GLN 99 Cb 0.52 -1.68 -0.06 0.00 1.02 0.00 0.00 30.24 30.04 2qbj n GLN 99 CO 0.00 0.00 0.00 0.96 -1.01 0.00 0.00 177.06 177.01 2qbj s ILE 100 N -2.34 3.23 0.26 5.09 -4.36 -1.25 -2.15 121.20 119.67 2qbj s ILE 100 Ca 0.40 -0.18 -0.05 0.00 -0.26 0.00 0.00 60.65 60.56 2qbj s ILE 100 Cb 0.34 -3.51 -0.05 0.00 1.25 0.00 0.00 42.46 40.49 2qbj s ILE 100 CO -0.08 -0.48 0.53 -0.44 0.24 0.00 0.00 174.94 174.71 2qbj s SER 101 N 9.49 6.47 0.00 4.36 0.01 0.17 -4.86 113.70 129.35 2qbj s SER 101 Ca 0.81 0.71 0.00 0.00 1.31 0.00 0.00 55.95 58.79 2qbj s SER 101 Cb -0.10 -2.14 0.00 0.00 0.21 0.00 0.00 66.02 63.99 2qbj s SER 101 CO 0.04 -0.15 0.08 0.18 0.41 0.00 0.00 173.24 173.80