#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2xdg h LEU 34 N 0.00 0.46 -1.25 3.17 3.38 -1.98 -2.85 115.31 116.24 2xdg h LEU 34 Ca 0.00 -0.18 -0.00 0.00 0.09 0.00 0.00 57.88 57.78 2xdg h LEU 34 Cb 0.00 -0.13 -0.03 0.00 0.09 0.00 0.00 40.66 40.59 2xdg h LEU 34 CO 0.00 0.78 0.42 0.03 0.09 0.00 0.00 178.44 179.75 2xdg h ARG 35 N 0.38 0.93 -0.05 1.13 3.08 -1.98 0.84 114.38 118.71 2xdg h ARG 35 Ca 0.04 -0.08 -0.12 0.00 0.07 0.00 0.00 59.98 59.90 2xdg h ARG 35 Cb 0.79 -0.20 0.01 0.00 0.08 0.00 0.00 29.97 30.65 2xdg h ARG 35 CO 0.06 0.65 -0.42 0.93 -1.07 0.00 0.00 179.97 180.12 2xdg h GLU 36 N 0.94 0.37 -0.35 0.04 4.39 -1.96 -1.57 114.58 116.46 2xdg h GLU 36 Ca 0.25 -0.34 0.06 0.00 0.34 0.00 0.00 59.36 59.68 2xdg h GLU 36 Cb -0.04 0.08 -0.06 0.00 -0.10 0.00 0.00 28.75 28.63 2xdg h GLU 36 CO -0.05 0.99 -0.02 -0.44 -1.16 0.00 0.00 179.01 178.33 2xdg h ASP 37 N -0.13 -0.19 -0.36 1.42 3.32 -1.31 1.00 116.42 120.18 2xdg h ASP 37 Ca -0.04 0.09 0.07 0.00 0.02 0.00 0.00 57.03 57.17 2xdg h ASP 37 Cb 1.10 0.16 -0.07 0.00 0.22 0.00 0.00 39.33 40.75 2xdg h ASP 37 CO 0.09 -0.06 -0.07 -0.08 -1.72 0.00 0.00 179.24 177.40 2xdg h GLU 38 N 0.07 0.02 -0.28 3.56 4.81 -0.84 0.68 114.58 122.61 2xdg h GLU 38 Ca 0.17 -0.00 -0.10 0.00 -0.13 0.00 0.00 59.36 59.30 2xdg h GLU 38 Cb 0.24 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.60 2xdg h GLU 38 CO -0.30 0.02 -0.23 0.66 -0.73 0.00 0.00 179.01 178.43 2xdg h SER 39 N 0.02 0.54 -0.07 1.04 4.64 -0.27 -0.58 113.55 118.88 2xdg h SER 39 Ca 0.17 -0.18 -0.00 0.00 -0.47 0.00 0.00 61.79 61.31 2xdg h SER 39 Cb 0.26 -0.15 -0.00 0.00 -0.31 0.00 0.00 62.40 62.20 2xdg h SER 39 CO -0.35 0.76 0.02 0.00 -0.87 0.00 0.00 176.83 176.40 2xdg h ALA 40 N 1.28 0.09 0.55 5.18 0.00 -0.36 -2.19 119.26 123.81 2xdg h ALA 40 Ca 0.07 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 54.86 2xdg h ALA 40 Cb 0.65 -0.03 0.01 0.00 0.00 0.00 0.00 17.79 18.42 2xdg h ALA 40 CO 0.05 -0.32 -0.26 0.00 0.00 0.00 0.00 179.25 178.72 2xdg h LEU 42 N -0.87 0.00 0.02 0.00 3.38 -1.21 0.15 115.31 116.78 2xdg h LEU 42 Ca -0.07 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.82 2xdg h LEU 42 Cb 0.61 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.37 2xdg h LEU 42 CO 0.12 0.11 -0.32 1.56 0.09 0.00 0.00 178.44 180.00 2xdg h GLN 43 N 0.00 0.18 -0.24 1.13 4.20 -1.21 -2.93 115.11 116.24 2xdg h GLN 43 Ca -0.00 -0.22 0.06 0.00 0.06 0.00 0.00 58.65 58.55 2xdg h GLN 43 Cb 0.20 0.07 -0.07 0.00 0.30 0.00 0.00 27.48 27.98 2xdg h GLN 43 CO 0.01 0.99 -0.33 0.00 -0.67 0.00 0.00 178.83 178.84 2xdg h ALA 44 N 0.20 -0.31 -1.21 3.87 0.00 -0.72 -1.15 119.26 119.94 2xdg h ALA 44 Ca -0.05 0.05 0.40 0.00 0.00 0.00 0.00 54.91 55.31 2xdg h ALA 44 Cb 1.12 0.66 -0.13 0.00 0.00 0.00 0.00 17.79 19.44 2xdg h ALA 44 CO 0.06 -0.78 0.76 0.00 0.00 0.00 0.00 179.25 179.29 2xdg h ALA 45 N 0.54 2.50 -0.12 0.00 0.00 -0.77 0.25 119.26 121.66 2xdg h ALA 45 Ca 0.12 0.13 -0.09 0.00 0.00 0.00 0.00 54.91 55.08 2xdg h ALA 45 Cb 0.55 0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.51 2xdg h ALA 45 CO -0.43 -1.12 -0.31 0.93 0.00 0.00 0.00 179.25 178.32 2xdg h GLU 46 N 0.15 0.22 0.00 0.00 5.08 -1.01 -2.61 114.58 116.41 2xdg h GLU 46 Ca 0.78 -0.09 0.00 0.00 -1.00 0.00 0.00 59.36 59.06 2xdg h GLU 46 Cb 2.28 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 31.51 2xdg h GLU 46 CO -0.47 0.52 0.00 0.39 -1.00 0.00 0.00 179.01 178.46 2xdg n GLU 47 N -4.11 0.28 -2.72 2.33 1.02 0.86 -4.86 120.64 113.44 2xdg n GLU 47 Ca -0.01 0.11 -0.32 0.00 -0.02 0.00 0.00 57.16 56.91 2xdg n GLU 47 Cb 0.40 -1.50 -0.05 0.00 -0.02 0.00 0.00 31.44 30.28 2xdg n GLU 47 CO 0.00 0.00 0.00 -1.64 1.18 0.00 0.00 177.13 176.67 2xdg s MET 48 N -2.51 4.01 0.75 3.49 -1.94 -0.99 -5.04 119.30 117.07 2xdg s MET 48 Ca 0.18 0.87 -0.14 0.00 -1.71 0.00 0.00 55.69 54.89 2xdg s MET 48 Cb 0.12 -2.24 0.05 0.00 2.01 0.00 0.00 34.83 34.76 2xdg s MET 48 CO 0.26 -0.09 1.19 -2.14 -0.01 0.00 0.00 175.02 174.23 2xdg s PRO 49 N -3.59 2.07 0.40 2.03 0.02 -1.26 -4.93 135.00 129.74 2xdg s PRO 49 Ca 0.58 1.68 0.17 0.00 0.02 0.00 0.00 61.00 63.45 2xdg s PRO 49 Cb -0.10 -1.83 0.84 0.00 0.02 0.00 0.00 34.50 33.43 2xdg s PRO 49 CO 0.24 -1.87 1.85 -0.56 -0.33 0.00 0.00 177.00 176.33 2xdg h GLN 50 N -0.48 0.00 -4.74 5.54 3.07 -1.96 -3.38 115.11 113.16 2xdg h GLN 50 Ca -0.47 0.00 -0.67 0.00 0.09 0.00 0.00 58.65 57.60 2xdg h GLN 50 Cb 1.29 0.00 -0.37 0.00 0.08 0.00 0.00 27.48 28.47 2xdg h GLN 50 CO 0.49 0.33 -0.73 0.99 0.09 0.00 0.00 178.83 180.00 2xdg s THR 51 N -4.06 2.47 0.15 1.86 2.01 -1.26 -5.10 115.64 111.71 2xdg s THR 51 Ca -0.02 -1.91 0.05 0.00 0.31 0.00 0.00 61.69 60.12 2xdg s THR 51 Cb 0.13 -2.61 -0.04 0.00 0.01 0.00 0.00 72.50 69.99 2xdg s THR 51 CO 0.69 -0.33 0.11 0.42 -0.69 0.00 0.00 174.62 174.82 2xdg s THR 52 N 1.06 4.40 0.46 -0.82 -4.23 -1.26 -5.12 115.64 110.12 2xdg s THR 52 Ca 0.01 -1.06 -0.17 0.00 -1.18 0.00 0.00 61.69 59.29 2xdg s THR 52 Cb -0.20 -3.21 -0.09 0.00 1.34 0.00 0.00 72.50 70.34 2xdg s THR 52 CO -0.05 -0.06 0.93 -1.48 -0.54 0.00 0.00 174.62 173.42 2xdg s LEU 53 N -2.94 3.79 0.00 4.79 -0.00 -1.26 -4.93 118.68 118.13 2xdg s LEU 53 Ca 0.30 1.54 0.00 0.00 -0.00 0.00 0.00 54.13 55.97 2xdg s LEU 53 Cb -0.10 -4.44 0.00 0.00 -0.00 0.00 0.00 46.19 41.65 2xdg s LEU 53 CO 0.22 -0.46 0.00 0.61 -0.00 0.00 0.00 176.35 176.72 2xdg n GLY 54 N -1.13 0.71 3.36 -3.48 0.00 -1.26 -4.64 105.19 98.74 2xdg n GLY 54 Ca 0.06 -0.83 -0.35 0.00 0.00 0.00 0.00 46.02 44.90 2xdg n GLY 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2xdg s PRO 56 N 1.24 2.72 0.42 0.00 0.02 -1.26 -1.34 135.00 136.80 2xdg s PRO 56 Ca 0.03 1.32 -0.26 0.00 0.02 0.00 0.00 61.00 62.12 2xdg s PRO 56 Cb -0.14 -1.95 -0.09 0.00 0.02 0.00 0.00 34.50 32.34 2xdg s PRO 56 CO -0.01 -1.30 1.36 0.00 -0.33 0.00 0.00 177.00 176.72 2xdg s ALA 57 N -2.48 3.27 -0.13 -1.55 0.00 -1.26 -4.70 121.76 114.91 2xdg s ALA 57 Ca 0.65 1.35 -0.11 0.00 0.00 0.00 0.00 51.96 53.85 2xdg s ALA 57 Cb -0.19 -3.54 0.04 0.00 0.00 0.00 0.00 23.12 19.43 2xdg s ALA 57 CO 0.45 -0.99 0.35 -0.08 0.00 0.00 0.00 175.76 175.48 2xdg s THR 58 N -1.23 -0.01 -0.11 0.00 -1.32 -0.19 -4.93 115.64 107.86 2xdg s THR 58 Ca 0.58 0.02 -0.16 0.00 -1.21 0.00 0.00 61.69 60.92 2xdg s THR 58 Cb -0.41 -0.49 -0.05 0.00 -1.51 0.00 0.00 72.50 70.04 2xdg s THR 58 CO 0.53 0.01 0.42 0.86 -2.21 0.00 0.00 174.62 174.22 2xdg s TRP 59 N 0.40 3.53 -0.18 9.09 -0.11 -1.26 0.15 118.94 130.57 2xdg s TRP 59 Ca -0.02 0.83 0.16 0.00 1.22 0.00 0.00 56.10 58.29 2xdg s TRP 59 Cb -0.04 -2.45 0.34 0.00 -1.50 0.00 0.00 33.47 29.82 2xdg s TRP 59 CO -0.02 0.26 1.23 -0.40 -4.62 0.00 0.00 176.95 173.41 2xdg n ASP 60 N 3.35 2.86 0.00 5.86 5.75 -1.01 -4.95 116.55 128.41 2xdg n ASP 60 Ca -0.09 -2.89 0.00 0.00 -0.01 0.00 0.00 54.79 51.80 2xdg n ASP 60 Cb 0.52 -0.41 0.00 0.00 -1.03 0.00 0.00 41.12 40.20 2xdg n ASP 60 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 2xdg n GLY 61 N -0.92 2.83 0.00 6.12 0.00 -1.26 -4.80 105.19 107.17 2xdg n GLY 61 Ca 0.16 -0.16 0.00 0.00 0.00 0.00 0.00 46.02 46.02 2xdg n GLY 61 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2xdg n LEU 62 N 0.00 0.00 -3.89 0.99 4.77 -1.26 -5.05 117.00 112.56 2xdg n LEU 62 Ca 0.00 0.00 -0.11 0.00 -0.03 0.00 0.00 56.01 55.87 2xdg n LEU 62 Cb 0.00 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 40.96 2xdg n LEU 62 CO 0.00 0.00 -0.35 -0.76 -1.33 0.00 0.00 177.39 174.95 2xdg s LEU 63 N -2.44 2.03 -0.42 2.23 1.43 -1.26 -4.72 118.68 115.52 2xdg s LEU 63 Ca 0.00 -0.09 -0.21 0.00 -1.03 0.00 0.00 54.13 52.80 2xdg s LEU 63 Cb 0.00 0.04 0.02 0.00 0.03 0.00 0.00 46.19 46.28 2xdg s LEU 63 CO 0.00 -0.06 0.67 0.00 0.23 0.00 0.00 176.35 177.19 2xdg s TRP 65 N 2.90 3.32 0.65 0.00 0.52 0.12 -4.92 118.94 121.53 2xdg s TRP 65 Ca 0.25 0.96 -0.14 0.00 0.02 0.00 0.00 56.10 57.19 2xdg s TRP 65 Cb -0.14 -2.90 -0.01 0.00 -1.15 0.00 0.00 33.47 29.27 2xdg s TRP 65 CO 0.19 -0.31 1.07 -1.25 0.02 0.00 0.00 176.95 176.67 2xdg s PRO 66 N 2.46 3.01 0.57 4.98 0.04 -1.26 -1.02 135.00 143.78 2xdg s PRO 66 Ca 0.30 1.16 -0.19 0.00 0.04 0.00 0.00 61.00 62.31 2xdg s PRO 66 Cb -0.16 -1.99 -0.06 0.00 0.04 0.00 0.00 34.50 32.33 2xdg s PRO 66 CO 0.09 -1.06 0.98 2.41 0.04 0.00 0.00 177.00 179.46 2xdg n THR 67 N -2.56 3.46 -3.83 1.26 -1.04 -1.26 -4.61 114.28 105.70 2xdg n THR 67 Ca 0.09 -0.50 -0.09 0.00 -2.04 0.00 0.00 64.05 61.50 2xdg n THR 67 Cb 0.53 -1.17 -0.06 0.00 -1.82 0.00 0.00 70.33 67.81 2xdg n THR 67 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2xdg s ALA 68 N -1.47 -0.34 0.35 2.41 0.00 -0.45 -4.94 121.76 117.32 2xdg s ALA 68 Ca 0.73 -0.55 -0.03 0.00 0.00 0.00 0.00 51.96 52.11 2xdg s ALA 68 Cb -0.44 0.63 -0.04 0.00 0.00 0.00 0.00 23.12 23.27 2xdg s ALA 68 CO 0.49 -0.58 0.60 0.20 0.00 0.00 0.00 175.76 176.47 2xdg s GLY 69 N -2.87 1.57 0.28 0.00 0.00 -1.26 0.16 107.32 105.19 2xdg s GLY 69 Ca 0.08 -0.68 -0.30 0.00 0.00 0.00 0.00 44.72 43.81 2xdg s GLY 69 CO -0.08 -0.58 1.46 1.44 0.00 0.00 0.00 173.10 175.33 2xdg n SER 70 N -1.55 3.15 -0.03 1.64 7.64 -1.26 -2.01 113.62 121.19 2xdg n SER 70 Ca -0.02 1.16 -0.00 0.00 1.01 0.00 0.00 58.87 61.01 2xdg n SER 70 Cb 0.55 -1.50 -0.00 0.00 -1.01 0.00 0.00 64.21 62.25 2xdg n SER 70 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2xdg n GLY 71 N 1.90 0.47 3.61 0.23 0.00 0.47 -5.02 105.19 106.85 2xdg n GLY 71 Ca 0.09 -0.40 -0.30 0.00 0.00 0.00 0.00 46.02 45.42 2xdg n GLY 71 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2xdg s GLU 72 N -0.86 2.25 0.19 1.61 2.02 -0.85 -4.99 118.70 118.07 2xdg s GLU 72 Ca 0.00 -0.97 0.11 0.00 0.02 0.00 0.00 54.97 54.13 2xdg s GLU 72 Cb 0.00 -2.37 -0.04 0.00 0.10 0.00 0.00 34.13 31.81 2xdg s GLU 72 CO 0.00 0.52 -0.23 1.67 0.02 0.00 0.00 175.26 177.23 2xdg s TRP 73 N -1.25 2.25 -0.11 1.61 -2.14 -1.26 -0.48 118.94 117.56 2xdg s TRP 73 Ca 0.23 -0.37 0.03 0.00 2.66 0.00 0.00 56.10 58.65 2xdg s TRP 73 Cb -0.11 -1.11 0.01 0.00 -3.10 0.00 0.00 33.47 29.16 2xdg s TRP 73 CO 0.15 0.49 -0.21 0.08 -2.66 0.00 0.00 176.95 174.81 2xdg s VAL 74 N -1.75 1.85 -0.17 -0.66 1.01 -0.58 -4.98 120.40 115.12 2xdg s VAL 74 Ca 0.21 -0.88 -0.04 0.00 0.00 0.00 0.00 61.98 61.27 2xdg s VAL 74 Cb -0.08 -1.63 -0.02 0.00 0.00 0.00 0.00 36.38 34.65 2xdg s VAL 74 CO 0.10 0.51 -0.04 -0.89 0.00 0.00 0.00 175.10 174.78 2xdg s THR 75 N 0.62 3.74 0.12 3.92 2.01 -1.26 -1.47 115.64 123.30 2xdg s THR 75 Ca -0.13 -0.40 0.08 0.00 0.31 0.00 0.00 61.69 61.55 2xdg s THR 75 Cb -0.17 -2.65 -0.04 0.00 0.01 0.00 0.00 72.50 69.66 2xdg s THR 75 CO 0.04 0.47 -0.21 -0.76 -0.69 0.00 0.00 174.62 173.48 2xdg s LEU 76 N 0.63 2.33 0.73 4.42 1.43 0.13 -4.96 118.68 123.39 2xdg s LEU 76 Ca -0.03 -0.72 -0.11 0.00 -1.03 0.00 0.00 54.13 52.24 2xdg s LEU 76 Cb -0.14 -0.88 0.03 0.00 0.03 0.00 0.00 46.19 45.22 2xdg s LEU 76 CO 0.02 0.04 1.07 -2.16 0.23 0.00 0.00 176.35 175.56 2xdg s PRO 77 N -2.08 2.65 0.67 1.29 0.04 -1.26 -0.04 135.00 136.27 2xdg s PRO 77 Ca 0.08 0.87 -0.17 0.00 0.04 0.00 0.00 61.00 61.83 2xdg s PRO 77 Cb -0.09 -1.96 -0.04 0.00 0.04 0.00 0.00 34.50 32.45 2xdg s PRO 77 CO 0.05 -1.28 0.73 0.00 0.04 0.00 0.00 177.00 176.54 2xdg n PRO 79 N -0.97 -0.65 0.31 0.00 -0.02 -1.26 -4.85 135.00 127.57 2xdg n PRO 79 Ca 0.12 -0.15 0.21 0.00 -2.02 0.00 0.00 63.50 61.66 2xdg n PRO 79 Cb 0.49 -1.90 1.04 0.00 -0.02 0.00 0.00 33.50 33.11 2xdg n PRO 79 CO 0.00 0.00 0.00 0.38 1.98 0.00 0.00 175.50 177.86 2xdg h ASP 80 N -1.75 0.00 0.23 2.55 2.03 -1.94 -2.02 116.42 115.51 2xdg h ASP 80 Ca -0.46 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 55.84 2xdg h ASP 80 Cb 1.30 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.80 2xdg h ASP 80 CO 0.36 0.00 0.00 2.19 -1.03 0.00 0.00 179.24 180.76 2xdg h PHE 81 N 0.00 0.00 0.00 4.15 -5.15 -2.01 -3.04 116.94 110.88 2xdg h PHE 81 Ca 0.00 0.00 -0.03 0.00 -0.20 0.00 0.00 57.97 57.74 2xdg h PHE 81 Cb 0.15 0.00 -0.00 0.00 0.22 0.00 0.00 35.95 36.32 2xdg h PHE 81 CO 0.00 0.00 -0.16 0.35 -2.00 0.00 0.00 178.31 176.50 2xdg h PHE 82 N 0.00 0.00 0.00 6.09 3.57 -1.69 -2.81 116.94 122.11 2xdg h PHE 82 Ca 0.00 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.50 2xdg h PHE 82 Cb 0.11 0.00 -0.00 0.00 2.79 0.00 0.00 35.95 38.85 2xdg h PHE 82 CO 0.00 0.16 -0.01 0.66 -2.23 0.00 0.00 178.31 176.89 2xdg h SER 83 N 0.00 0.00 0.94 0.41 4.64 -1.69 -0.45 113.55 117.40 2xdg h SER 83 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2xdg h SER 83 Cb 0.65 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.74 2xdg h SER 83 CO 0.02 0.01 0.00 1.41 -0.87 0.00 0.00 176.83 177.40 2xdg n HIS 84 N -3.13 0.19 -0.06 4.77 8.25 -1.06 -3.86 115.22 120.32 2xdg n HIS 84 Ca -0.01 0.06 0.00 0.00 -0.26 0.00 0.00 57.72 57.51 2xdg n HIS 84 Cb 0.22 -0.60 0.00 0.00 1.12 0.00 0.00 29.99 30.73 2xdg n HIS 84 CO 0.00 0.00 0.00 1.19 0.64 0.00 0.00 176.34 178.17 2xdg n PHE 85 N -1.66 0.00 -3.57 4.41 3.72 -0.32 -5.09 117.46 114.95 2xdg n PHE 85 Ca 0.06 0.00 -0.10 0.00 -0.05 0.00 0.00 57.45 57.36 2xdg n PHE 85 Cb 0.31 0.00 -0.05 0.00 -0.94 0.00 0.00 39.48 38.80 2xdg n PHE 85 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 176.76 177.16 2xdg s SER 86 N -0.27 -0.36 0.09 4.37 0.15 -0.36 -4.97 113.70 112.35 2xdg s SER 86 Ca 0.00 0.35 0.14 0.00 0.70 0.00 0.00 55.95 57.14 2xdg s SER 86 Cb 0.00 0.30 -0.13 0.00 -1.71 0.00 0.00 66.02 64.48 2xdg s SER 86 CO 0.00 -0.36 0.98 0.77 1.20 0.00 0.00 173.24 175.83 2xdg h SER 87 N 2.49 0.00 -4.09 5.45 4.64 -1.85 -3.37 113.55 116.83 2xdg h SER 87 Ca -0.18 0.00 -0.49 0.00 -0.47 0.00 0.00 61.79 60.65 2xdg h SER 87 Cb 1.17 0.00 0.05 0.00 -0.31 0.00 0.00 62.40 63.31 2xdg h SER 87 CO 0.31 0.73 0.40 -1.61 -0.87 0.00 0.00 176.83 175.79 2xdg s GLU 88 N -2.82 3.55 0.39 4.77 2.02 -1.26 -4.95 118.70 120.39 2xdg s GLU 88 Ca -0.01 1.46 0.21 0.00 0.02 0.00 0.00 54.97 56.65 2xdg s GLU 88 Cb 0.08 -2.05 0.26 0.00 0.10 0.00 0.00 34.13 32.52 2xdg s GLU 88 CO 0.80 -0.66 1.53 0.77 0.02 0.00 0.00 175.26 177.72 2xdg h SER 89 N 1.29 0.00 -3.97 -0.19 0.02 -1.97 -3.45 113.55 105.28 2xdg h SER 89 Ca -0.49 0.00 0.02 0.00 -0.84 0.00 0.00 61.79 60.48 2xdg h SER 89 Cb 1.24 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.77 2xdg h SER 89 CO 0.58 0.11 -0.07 0.61 -1.14 0.00 0.00 176.83 176.92 2xdg n GLY 90 N 1.13 -2.39 2.78 -3.77 0.00 -1.26 -0.87 105.19 100.81 2xdg n GLY 90 Ca 0.03 -1.45 -0.18 0.00 0.00 0.00 0.00 46.02 44.43 2xdg n GLY 90 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2xdg s ALA 91 N -2.67 -0.03 0.01 4.61 0.00 -1.26 -3.84 121.76 118.58 2xdg s ALA 91 Ca 0.00 0.44 0.08 0.00 0.00 0.00 0.00 51.96 52.48 2xdg s ALA 91 Cb 0.00 -0.75 -0.02 0.00 0.00 0.00 0.00 23.12 22.35 2xdg s ALA 91 CO 0.00 -0.54 -0.24 0.08 0.00 0.00 0.00 175.76 175.07 2xdg s VAL 92 N 2.24 1.89 0.04 0.00 1.01 0.94 -4.54 120.40 121.99 2xdg s VAL 92 Ca 0.04 -1.15 0.02 0.00 0.00 0.00 0.00 61.98 60.88 2xdg s VAL 92 Cb -0.12 -1.60 -0.02 0.00 0.00 0.00 0.00 36.38 34.64 2xdg s VAL 92 CO -0.05 0.41 -0.08 -0.75 0.00 0.00 0.00 175.10 174.63 2xdg s LYS 93 N -0.88 0.53 -0.03 2.72 2.20 -0.33 0.21 119.74 124.17 2xdg s LYS 93 Ca 0.09 -0.74 0.01 0.00 -0.36 0.00 0.00 55.97 54.98 2xdg s LYS 93 Cb -0.09 -0.32 0.02 0.00 -1.51 0.00 0.00 37.83 35.92 2xdg s LYS 93 CO 0.01 0.06 -0.05 1.03 -0.36 0.00 0.00 175.35 176.04 2xdg s ARG 94 N -1.51 0.73 -0.03 4.03 0.52 -0.54 -0.72 118.95 121.44 2xdg s ARG 94 Ca -0.09 -0.13 -0.22 0.00 -0.52 0.00 0.00 55.73 54.77 2xdg s ARG 94 Cb -0.10 -0.74 -0.05 0.00 0.52 0.00 0.00 34.95 34.59 2xdg s ARG 94 CO 0.00 -0.03 0.66 -0.51 0.02 0.00 0.00 175.30 175.45 2xdg s ASP 95 N 0.66 7.01 -0.55 0.23 1.01 -1.26 -1.53 116.67 122.23 2xdg s ASP 95 Ca -0.09 1.21 -0.19 0.00 0.71 0.00 0.00 52.55 54.19 2xdg s ASP 95 Cb -0.12 -2.40 0.09 0.00 1.01 0.00 0.00 42.92 41.50 2xdg s ASP 95 CO 0.00 -0.01 0.65 0.00 0.21 0.00 0.00 175.17 176.03 2xdg s THR 97 N 2.57 2.29 -0.82 0.00 -4.23 -0.90 -0.40 115.64 114.15 2xdg s THR 97 Ca 0.12 -1.02 0.25 0.00 -1.18 0.00 0.00 61.69 59.85 2xdg s THR 97 Cb -0.23 -2.32 0.24 0.00 1.34 0.00 0.00 72.50 71.54 2xdg s THR 97 CO 0.08 0.00 1.77 2.30 -0.54 0.00 0.00 174.62 178.23 2xdg n ILE 98 N -2.14 0.51 0.69 2.99 -5.35 -1.26 -2.02 119.36 112.78 2xdg n ILE 98 Ca 0.13 -0.01 0.12 0.00 -0.27 0.00 0.00 62.75 62.71 2xdg n ILE 98 Cb 0.61 -0.72 0.26 0.00 -1.74 0.00 0.00 39.64 38.05 2xdg n ILE 98 CO 0.00 0.00 0.00 0.35 -1.76 0.00 0.00 176.55 175.14 2xdg n THR 99 N -1.88 0.35 0.00 7.28 -2.24 -1.26 -5.07 114.28 111.46 2xdg n THR 99 Ca 0.05 -0.59 0.00 0.00 -2.27 0.00 0.00 64.05 61.24 2xdg n THR 99 Cb 0.32 0.83 0.00 0.00 -2.10 0.00 0.00 70.33 69.39 2xdg n THR 99 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2xdg n GLY 100 N 1.37 -0.01 3.77 3.38 0.00 -0.85 -5.04 105.19 107.80 2xdg n GLY 100 Ca 0.18 -2.29 -0.40 0.00 0.00 0.00 0.00 46.02 43.50 2xdg n GLY 100 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 2xdg s TRP 101 N -0.96 2.77 0.72 1.61 0.52 -1.26 -2.13 118.94 120.21 2xdg s TRP 101 Ca 0.00 1.35 -0.11 0.00 0.02 0.00 0.00 56.10 57.36 2xdg s TRP 101 Cb 0.00 -3.76 0.02 0.00 -1.15 0.00 0.00 33.47 28.58 2xdg s TRP 101 CO 0.00 -2.31 1.08 -1.54 0.02 0.00 0.00 176.95 174.20 2xdg s SER 102 N -0.57 5.30 0.48 2.95 1.04 0.22 -4.93 113.70 118.19 2xdg s SER 102 Ca 0.55 1.32 -0.24 0.00 0.48 0.00 0.00 55.95 58.06 2xdg s SER 102 Cb -0.40 -2.15 -0.08 0.00 0.10 0.00 0.00 66.02 63.48 2xdg s SER 102 CO 0.53 -1.46 1.31 -0.62 0.98 0.00 0.00 173.24 173.98 2xdg n GLU 103 N -3.11 1.85 -1.63 4.02 -0.58 -1.26 -4.57 120.64 115.36 2xdg n GLU 103 Ca 0.07 0.67 -0.46 0.00 -0.42 0.00 0.00 57.16 57.02 2xdg n GLU 103 Cb 0.56 -2.47 -0.03 0.00 -0.57 0.00 0.00 31.44 28.93 2xdg n GLU 103 CO 0.00 0.00 0.00 -2.30 -0.48 0.00 0.00 177.13 174.35 2xdg n PRO 104 N -0.39 1.67 -4.24 3.49 -0.02 -1.26 -4.73 135.00 129.52 2xdg n PRO 104 Ca 0.08 0.59 -0.19 0.00 -2.02 0.00 0.00 63.50 61.96 2xdg n PRO 104 Cb 0.42 -2.14 -0.15 0.00 -0.02 0.00 0.00 33.50 31.60 2xdg n PRO 104 CO 0.00 0.00 0.00 0.12 1.98 0.00 0.00 175.50 177.60 2xdg s PHE 105 N -0.41 0.72 0.89 6.00 5.36 0.11 -3.99 117.98 126.66 2xdg s PHE 105 Ca 0.66 -0.17 -0.12 0.00 -0.96 0.00 0.00 56.93 56.34 2xdg s PHE 105 Cb -0.71 -0.55 0.13 0.00 -0.34 0.00 0.00 43.02 41.55 2xdg s PHE 105 CO 0.54 -0.10 1.14 -1.25 -1.46 0.00 0.00 175.22 174.09 2xdg s PRO 106 N 0.34 1.29 0.83 10.12 0.04 -1.26 -1.18 135.00 145.18 2xdg s PRO 106 Ca -0.04 0.31 -0.14 0.00 0.04 0.00 0.00 61.00 61.16 2xdg s PRO 106 Cb -0.09 -1.86 0.01 0.00 0.04 0.00 0.00 34.50 32.60 2xdg s PRO 106 CO 0.00 -2.10 0.56 -2.30 0.04 0.00 0.00 177.00 173.20 2xdg n PRO 107 N -3.70 0.05 -0.23 0.56 -0.02 -1.26 -4.26 135.00 126.15 2xdg n PRO 107 Ca 0.07 0.07 0.06 0.00 -2.02 0.00 0.00 63.50 61.67 2xdg n PRO 107 Cb 0.59 -1.91 0.31 0.00 -0.02 0.00 0.00 33.50 32.47 2xdg n PRO 107 CO 0.00 0.00 0.00 1.88 1.98 0.00 0.00 175.50 179.36 2xdg h TYR 108 N -0.91 0.87 -0.85 6.00 0.05 -1.95 0.23 116.97 120.41 2xdg h TYR 108 Ca -0.45 0.02 0.20 0.00 0.05 0.00 0.00 58.73 58.55 2xdg h TYR 108 Cb 1.32 -0.29 -0.06 0.00 1.01 0.00 0.00 36.73 38.71 2xdg h TYR 108 CO 0.38 0.45 0.57 -1.35 -1.05 0.00 0.00 178.16 177.16 2xdg h PRO 109 N 0.85 0.31 0.07 4.88 0.11 -1.90 0.22 132.00 136.56 2xdg h PRO 109 Ca 0.35 -0.02 -0.31 0.00 0.11 0.00 0.00 66.00 66.14 2xdg h PRO 109 Cb 0.27 -0.07 -0.02 0.00 0.11 0.00 0.00 31.00 31.28 2xdg h PRO 109 CO -0.13 0.21 -1.67 0.28 -0.21 0.00 0.00 178.00 176.48 2xdg h VAL 110 N 0.32 0.76 -0.58 3.15 2.07 -1.45 -3.33 116.25 117.19 2xdg h VAL 110 Ca 0.43 -2.27 -0.08 0.00 0.82 0.00 0.00 66.70 65.59 2xdg h VAL 110 Cb 1.18 2.38 -0.02 0.00 -1.52 0.00 0.00 31.29 33.31 2xdg h VAL 110 CO -0.13 0.64 0.03 0.00 0.02 0.00 0.00 177.57 178.13 2xdg h ALA 111 N -0.18 0.77 -2.40 1.67 0.00 -0.47 -3.38 119.26 115.27 2xdg h ALA 111 Ca -0.39 -0.29 -0.59 0.00 0.00 0.00 0.00 54.91 53.64 2xdg h ALA 111 Cb 1.71 -0.21 -0.39 0.00 0.00 0.00 0.00 17.79 18.89 2xdg h ALA 111 CO -0.04 0.58 -0.90 0.00 0.00 0.00 0.00 179.25 178.89 2xdg s PRO 113 N -0.70 4.74 0.42 0.00 0.04 -1.25 -4.60 135.00 133.64 2xdg s PRO 113 Ca 0.33 1.49 -0.03 0.00 0.04 0.00 0.00 61.00 62.83 2xdg s PRO 113 Cb 0.06 -3.34 -0.04 0.00 0.04 0.00 0.00 34.50 31.23 2xdg s PRO 113 CO -0.16 0.29 0.67 0.14 0.04 0.00 0.00 177.00 177.99 2xdg s VAL 114 N -0.40 5.00 0.44 -0.36 -7.23 -1.26 -4.98 120.40 111.60 2xdg s VAL 114 Ca 0.45 -0.09 -0.24 0.00 -1.81 0.00 0.00 61.98 60.30 2xdg s VAL 114 Cb -0.25 -3.86 -0.10 0.00 0.56 0.00 0.00 36.38 32.74 2xdg s VAL 114 CO 0.31 -0.70 1.07 -2.65 -0.31 0.00 0.00 175.10 172.82 2xdg n PRO 115 N -1.99 1.44 0.26 4.82 -0.02 -1.26 -4.88 135.00 133.37 2xdg n PRO 115 Ca -0.02 0.52 0.13 0.00 -2.02 0.00 0.00 63.50 62.11 2xdg n PRO 115 Cb 0.55 -2.13 0.68 0.00 -0.02 0.00 0.00 33.50 32.58 2xdg n PRO 115 CO 0.00 0.00 0.00 -0.07 1.98 0.00 0.00 175.50 177.41 2xdg h LEU 116 N 1.57 0.00 -1.66 2.45 3.38 -1.97 -2.03 115.31 117.05 2xdg h LEU 116 Ca -0.46 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.50 2xdg h LEU 116 Cb 1.33 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 42.08 2xdg h LEU 116 CO 0.57 0.13 -0.07 -0.33 0.09 0.00 0.00 178.44 178.83 2xdg h GLU 117 N 0.00 0.00 0.00 1.13 3.07 -1.90 0.55 114.58 117.43 2xdg h GLU 117 Ca -0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 2xdg h GLU 117 Cb 0.45 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.36 2xdg h GLU 117 CO 0.02 0.07 -0.14 1.28 -1.40 0.00 0.00 179.01 178.84 2xdg n LEU 118 N -3.24 0.74 -0.07 1.33 4.77 -0.76 -3.16 117.00 116.60 2xdg n LEU 118 Ca -0.00 0.49 0.11 0.00 -0.03 0.00 0.00 56.01 56.58 2xdg n LEU 118 Cb 0.29 -0.30 0.09 0.00 -2.33 0.00 0.00 43.42 41.17 2xdg n LEU 118 CO 0.28 -0.14 0.26 0.18 -1.33 0.00 0.00 177.39 176.64 2xdg n LEU 119 N -2.18 0.90 -0.33 2.23 4.77 -0.54 -4.95 117.00 116.91 2xdg n LEU 119 Ca 0.05 -0.30 -0.03 0.00 -0.03 0.00 0.00 56.01 55.70 2xdg n LEU 119 Cb 0.43 -0.11 -0.01 0.00 -2.33 0.00 0.00 43.42 41.40 2xdg n LEU 119 CO 0.31 0.21 -0.04 0.00 -1.33 0.00 0.00 177.39 176.54 2xdg n ALA 120 N -1.27 -0.08 0.25 -1.18 0.00 -0.65 -5.12 120.51 112.46 2xdg n ALA 120 Ca 0.06 0.03 0.03 0.00 0.00 0.00 0.00 53.44 53.56 2xdg n ALA 120 Cb 0.35 -0.75 0.03 0.00 0.00 0.00 0.00 19.45 19.07 2xdg n ALA 120 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65