#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2xai s VAL 3 N 0.00 0.00 -0.14 2.53 1.01 -0.09 -4.66 120.40 119.05 2xai s VAL 3 Ca 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 61.98 61.97 2xai s VAL 3 Cb 0.00 -0.31 0.01 0.00 0.00 0.00 0.00 36.38 36.08 2xai s VAL 3 CO 0.00 -0.02 -0.22 -0.36 0.00 0.00 0.00 175.10 174.50 2xai s PHE 4 N 0.02 2.67 0.26 5.22 0.08 -0.09 -0.57 117.98 125.58 2xai s PHE 4 Ca -0.01 -1.36 0.11 0.00 0.12 0.00 0.00 56.93 55.79 2xai s PHE 4 Cb -0.02 -1.81 -0.05 0.00 -0.57 0.00 0.00 43.02 40.57 2xai s PHE 4 CO 0.00 -0.62 -0.18 -0.51 -0.10 0.00 0.00 175.22 173.82 2xai s LEU 5 N 0.83 2.59 -0.32 -0.37 1.43 0.22 -2.66 118.68 120.40 2xai s LEU 5 Ca -0.07 -1.04 -0.01 0.00 -1.03 0.00 0.00 54.13 51.98 2xai s LEU 5 Cb -0.15 -0.98 0.06 0.00 0.03 0.00 0.00 46.19 45.15 2xai s LEU 5 CO -0.02 -0.03 0.02 -0.04 0.23 0.00 0.00 176.35 176.51 2xai s MET 6 N -3.55 2.28 -0.33 1.70 -1.94 0.21 -2.23 119.30 115.43 2xai s MET 6 Ca 0.28 -1.40 -0.18 0.00 -1.71 0.00 0.00 55.69 52.68 2xai s MET 6 Cb -0.03 -3.22 -0.01 0.00 2.01 0.00 0.00 34.83 33.58 2xai s MET 6 CO 0.13 -0.71 0.52 0.42 -0.01 0.00 0.00 175.02 175.37 2xai s ILE 7 N 1.20 5.02 -0.02 2.53 1.01 0.93 -0.80 121.20 131.07 2xai s ILE 7 Ca -0.02 0.48 0.07 0.00 0.00 0.00 0.00 60.65 61.17 2xai s ILE 7 Cb -0.20 -3.93 -0.02 0.00 0.01 0.00 0.00 42.46 38.32 2xai s ILE 7 CO -0.02 -0.14 -0.23 -0.13 0.00 0.00 0.00 174.94 174.41 2xai s ARG 8 N 2.39 1.94 -0.26 2.79 0.52 0.10 -0.68 118.95 125.74 2xai s ARG 8 Ca 0.19 -0.82 -0.17 0.00 -0.52 0.00 0.00 55.73 54.41 2xai s ARG 8 Cb -0.15 -1.83 0.07 0.00 0.52 0.00 0.00 34.95 33.56 2xai s ARG 8 CO 0.12 0.47 0.66 0.50 0.02 0.00 0.00 175.30 177.07 2xai s ARG 9 N -0.46 0.70 4.85 3.54 3.52 -0.92 -0.22 118.95 129.95 2xai s ARG 9 Ca 0.07 1.11 0.00 0.00 -0.13 0.00 0.00 55.73 56.78 2xai s ARG 9 Cb -0.10 0.18 0.00 0.00 -1.56 0.00 0.00 34.95 33.48 2xai s ARG 9 CO -0.00 -0.14 0.00 0.72 -0.81 0.00 0.00 175.30 175.07 2xai n HIS 10 N 3.93 0.00 -1.41 5.12 8.25 0.19 -0.95 115.22 130.35 2xai n HIS 10 Ca -0.19 0.00 -0.15 0.00 -0.26 0.00 0.00 57.72 57.13 2xai n HIS 10 Cb 0.58 0.00 0.17 0.00 1.12 0.00 0.00 29.99 31.86 2xai n HIS 10 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 2xai n LYS 11 N 14.00 2.13 -4.35 -0.41 5.02 -1.26 -1.21 118.16 132.08 2xai n LYS 11 Ca 0.00 -3.20 -0.27 0.00 -2.02 0.00 0.00 58.31 52.83 2xai n LYS 11 Cb 0.00 -2.00 -0.13 0.00 -0.02 0.00 0.00 35.03 32.88 2xai n LYS 11 CO 0.00 0.00 0.00 0.95 -0.52 0.00 0.00 177.40 177.83 2xai s THR 12 N -3.47 2.06 -0.15 -0.18 -4.23 -0.12 -5.09 115.64 104.46 2xai s THR 12 Ca 0.51 -1.72 -0.05 0.00 -1.18 0.00 0.00 61.69 59.24 2xai s THR 12 Cb 0.44 -1.85 0.07 0.00 1.34 0.00 0.00 72.50 72.50 2xai s THR 12 CO 0.03 -0.00 0.30 -0.89 -0.54 0.00 0.00 174.62 173.52 2xai s THR 13 N -1.21 -0.48 -0.23 3.99 2.01 -1.26 -2.17 115.64 116.29 2xai s THR 13 Ca 0.12 0.25 -0.08 0.00 0.31 0.00 0.00 61.69 62.29 2xai s THR 13 Cb -0.10 -0.51 -0.04 0.00 0.01 0.00 0.00 72.50 71.87 2xai s THR 13 CO 0.06 0.10 0.09 -0.63 -0.69 0.00 0.00 174.62 173.55 2xai s ILE 14 N 2.47 4.65 -0.40 1.82 1.01 0.14 -4.91 121.20 125.98 2xai s ILE 14 Ca 0.01 -0.07 -0.18 0.00 0.00 0.00 0.00 60.65 60.41 2xai s ILE 14 Cb -0.12 -3.15 0.01 0.00 0.01 0.00 0.00 42.46 39.21 2xai s ILE 14 CO -0.10 0.37 0.51 -0.36 0.00 0.00 0.00 174.94 175.36 2xai s PHE 15 N 1.20 3.15 0.06 3.97 0.08 -1.26 -0.05 117.98 125.13 2xai s PHE 15 Ca 0.05 -0.10 -0.05 0.00 0.12 0.00 0.00 56.93 56.95 2xai s PHE 15 Cb -0.14 -3.00 -0.02 0.00 -0.57 0.00 0.00 43.02 39.28 2xai s PHE 15 CO 0.04 -0.68 0.09 -0.08 -0.10 0.00 0.00 175.22 174.49 2xai s THR 16 N 2.38 0.17 0.41 0.64 -1.32 -0.95 -5.01 115.64 111.97 2xai s THR 16 Ca 0.17 -1.42 0.08 0.00 -1.21 0.00 0.00 61.69 59.31 2xai s THR 16 Cb -0.16 -1.33 -0.03 0.00 -1.51 0.00 0.00 72.50 69.47 2xai s THR 16 CO 0.15 -0.78 0.35 1.51 -2.21 0.00 0.00 174.62 173.63 2xai s ASP 17 N -2.76 4.97 -0.03 8.08 1.47 -1.26 0.68 116.67 127.82 2xai s ASP 17 Ca 0.04 -0.78 -0.30 0.00 1.18 0.00 0.00 52.55 52.68 2xai s ASP 17 Cb 0.05 -0.57 0.11 0.00 -0.34 0.00 0.00 42.92 42.17 2xai s ASP 17 CO -0.10 -0.63 1.12 0.00 0.68 0.00 0.00 175.17 176.25 2xai s ALA 18 N -2.49 -2.00 0.10 2.11 0.00 0.26 -4.95 121.76 114.81 2xai s ALA 18 Ca 0.47 0.91 -0.31 0.00 0.00 0.00 0.00 51.96 53.03 2xai s ALA 18 Cb -0.02 0.28 -0.07 0.00 0.00 0.00 0.00 23.12 23.31 2xai s ALA 18 CO 0.27 -0.85 1.33 0.15 0.00 0.00 0.00 175.76 176.66 2xai s LYS 19 N -2.72 4.36 0.56 0.00 -0.14 -1.26 -0.91 119.74 119.62 2xai s LYS 19 Ca 0.11 1.98 0.29 0.00 -1.36 0.00 0.00 55.97 56.99 2xai s LYS 19 Cb 0.01 -3.27 1.46 0.00 -1.68 0.00 0.00 37.83 34.35 2xai s LYS 19 CO -0.04 -0.37 1.92 1.49 -0.76 0.00 0.00 175.35 177.59 2xai h GLU 20 N 6.73 0.00 0.00 1.68 4.81 -1.88 0.11 114.58 126.02 2xai h GLU 20 Ca -0.42 0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 58.81 2xai h GLU 20 Cb 1.21 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.59 2xai h GLU 20 CO 0.84 0.00 -0.66 0.66 -0.73 0.00 0.00 179.01 179.12 2xai h SER 21 N 0.00 0.00 -4.07 1.04 4.64 -1.95 -0.55 113.55 112.67 2xai h SER 21 Ca 0.30 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 61.09 2xai h SER 21 Cb 1.33 0.00 0.20 0.00 -0.31 0.00 0.00 62.40 63.62 2xai h SER 21 CO -0.00 0.01 0.07 -1.54 -0.87 0.00 0.00 176.83 174.49 2xai n SER 22 N -2.83 -0.06 -4.85 4.97 3.41 0.38 -4.66 113.62 109.99 2xai n SER 22 Ca 0.01 0.43 -0.23 0.00 -0.26 0.00 0.00 58.87 58.82 2xai n SER 22 Cb 0.55 -1.43 -0.04 0.00 -0.26 0.00 0.00 64.21 63.03 2xai n SER 22 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 2xai s THR 23 N -2.49 4.64 0.54 6.66 -4.23 -1.26 -0.48 115.64 119.02 2xai s THR 23 Ca 0.66 -1.21 0.36 0.00 -1.18 0.00 0.00 61.69 60.32 2xai s THR 23 Cb -0.24 -3.46 0.54 0.00 1.34 0.00 0.00 72.50 70.68 2xai s THR 23 CO 0.59 -0.26 1.82 0.58 -0.54 0.00 0.00 174.62 176.80 2xai h VAL 24 N 1.60 0.42 -0.03 2.29 2.07 -1.06 -1.81 116.25 119.73 2xai h VAL 24 Ca -0.49 0.00 -0.10 0.00 0.82 0.00 0.00 66.70 66.93 2xai h VAL 24 Cb 1.22 0.43 0.01 0.00 -1.52 0.00 0.00 31.29 31.43 2xai h VAL 24 CO 0.62 0.00 -0.36 0.15 0.02 0.00 0.00 177.57 178.00 2xai h PHE 25 N 0.00 0.43 0.00 1.57 3.57 -1.69 -3.08 116.94 117.73 2xai h PHE 25 Ca 0.54 -0.21 0.00 0.00 3.53 0.00 0.00 57.97 61.83 2xai h PHE 25 Cb 2.17 -0.06 0.00 0.00 2.79 0.00 0.00 35.95 40.85 2xai h PHE 25 CO 0.00 0.98 0.00 0.93 -2.23 0.00 0.00 178.31 177.99 2xai h GLU 26 N -0.25 0.00 0.02 1.11 5.08 -1.65 -1.28 114.58 117.61 2xai h GLU 26 Ca -0.04 0.00 -0.26 0.00 -1.00 0.00 0.00 59.36 58.06 2xai h GLU 26 Cb 1.06 0.00 0.02 0.00 0.50 0.00 0.00 28.75 30.33 2xai h GLU 26 CO 0.07 0.00 -1.06 1.25 -1.00 0.00 0.00 179.01 178.27 2xai h LEU 27 N 0.00 0.81 -2.21 1.33 5.85 -1.48 -2.92 115.31 116.70 2xai h LEU 27 Ca 0.00 -0.67 0.05 0.00 0.84 0.00 0.00 57.88 58.10 2xai h LEU 27 Cb 0.25 -0.25 -0.01 0.00 0.37 0.00 0.00 40.66 41.03 2xai h LEU 27 CO 0.00 1.47 0.16 0.11 -0.34 0.00 0.00 178.44 179.84 2xai h LYS 28 N 0.33 0.00 -0.35 1.25 1.57 -1.15 -1.39 116.57 116.84 2xai h LYS 28 Ca -0.13 0.00 -0.17 0.00 -1.87 0.00 0.00 60.65 58.48 2xai h LYS 28 Cb 1.71 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 34.02 2xai h LYS 28 CO 0.20 0.00 -0.44 0.00 -0.57 0.00 0.00 179.45 178.64 2xai h ARG 29 N 0.00 0.90 -0.53 3.15 2.47 -1.38 -1.12 114.38 117.88 2xai h ARG 29 Ca 0.08 -0.50 -0.07 0.00 -1.26 0.00 0.00 59.98 58.22 2xai h ARG 29 Cb 0.39 0.03 -0.02 0.00 -1.65 0.00 0.00 29.97 28.72 2xai h ARG 29 CO -0.00 1.15 0.04 0.82 0.56 0.00 0.00 179.97 182.54 2xai h ILE 30 N 0.72 1.26 0.00 2.04 1.08 -1.18 -0.48 117.51 120.95 2xai h ILE 30 Ca 0.05 -1.04 0.00 0.00 -0.39 0.00 0.00 64.86 63.48 2xai h ILE 30 Cb 1.03 0.90 -0.00 0.00 -3.07 0.00 0.00 36.82 35.68 2xai h ILE 30 CO 0.10 0.37 -0.02 0.58 -0.69 0.00 0.00 178.15 178.49 2xai h VAL 31 N 0.78 0.95 -0.70 1.67 2.07 -1.42 -2.61 116.25 117.00 2xai h VAL 31 Ca 0.15 0.00 0.14 0.00 0.82 0.00 0.00 66.70 67.81 2xai h VAL 31 Cb 0.48 0.95 -0.13 0.00 -1.52 0.00 0.00 31.29 31.06 2xai h VAL 31 CO 0.02 0.00 -0.19 -0.08 0.02 0.00 0.00 177.57 177.34 2xai h GLU 32 N -0.04 -0.01 -0.87 1.57 4.81 -0.79 0.37 114.58 119.63 2xai h GLU 32 Ca 0.01 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.24 2xai h GLU 32 Cb 0.05 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.43 2xai h GLU 32 CO -0.02 -0.01 0.00 0.41 -0.73 0.00 0.00 179.01 178.66 2xai n GLY 33 N -1.47 1.09 1.99 1.92 0.00 -0.22 -1.27 105.19 107.23 2xai n GLY 33 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.11 2xai n GLY 33 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 2xai n ILE 34 N 0.32 0.00 1.55 -0.61 5.41 0.11 -4.89 119.36 121.25 2xai n ILE 34 Ca 0.00 0.00 0.14 0.00 1.00 0.00 0.00 62.75 63.89 2xai n ILE 34 Cb 0.22 -0.09 0.78 0.00 -0.71 0.00 0.00 39.64 39.84 2xai n ILE 34 CO 0.00 0.00 0.00 0.18 0.00 0.00 0.00 176.55 176.73 2xai n LEU 35 N -2.65 0.00 -3.36 1.39 4.77 0.14 -4.94 117.00 112.34 2xai n LEU 35 Ca 0.00 0.17 -0.18 0.00 -0.03 0.00 0.00 56.01 55.97 2xai n LEU 35 Cb 0.00 -0.17 0.05 0.00 -2.33 0.00 0.00 43.42 40.97 2xai n LEU 35 CO 0.00 -0.01 0.04 2.29 -1.33 0.00 0.00 177.39 178.38 2xai n LYS 36 N -1.17 -1.79 -3.99 3.23 -0.00 -0.40 -5.01 118.16 109.04 2xai n LYS 36 Ca 0.17 0.84 -0.13 0.00 -0.00 0.00 0.00 58.31 59.20 2xai n LYS 36 Cb 0.18 -5.22 -0.13 0.00 -0.00 0.00 0.00 35.03 29.85 2xai n LYS 36 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.40 178.43 2xai s ARG 37 N -4.65 0.23 0.42 -1.58 1.81 -1.25 -5.04 118.95 108.88 2xai s ARG 37 Ca 0.38 -0.22 -0.23 0.00 -1.72 0.00 0.00 55.73 53.93 2xai s ARG 37 Cb -0.08 -0.14 -0.09 0.00 -0.45 0.00 0.00 34.95 34.19 2xai s ARG 37 CO 0.78 0.03 1.05 -2.14 -0.68 0.00 0.00 175.30 174.34 2xai s PRO 38 N -0.42 4.09 0.36 3.54 0.02 -1.26 -3.96 135.00 137.37 2xai s PRO 38 Ca -0.03 1.49 0.12 0.00 0.02 0.00 0.00 61.00 62.61 2xai s PRO 38 Cb -0.03 -2.45 0.94 0.00 0.02 0.00 0.00 34.50 32.97 2xai s PRO 38 CO -0.00 -0.21 1.79 -1.35 -0.33 0.00 0.00 177.00 176.90 2xai h PRO 39 N 2.31 0.55 0.00 5.54 0.11 -1.96 0.43 132.00 138.98 2xai h PRO 39 Ca -0.49 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.59 2xai h PRO 39 Cb 1.22 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 32.20 2xai h PRO 39 CO 0.62 0.36 0.00 0.38 -0.21 0.00 0.00 178.00 179.15 2xai h ASP 40 N 0.56 0.00 -0.83 -2.05 2.03 -1.97 0.04 116.42 114.20 2xai h ASP 40 Ca 0.57 0.00 -0.43 0.00 -0.73 0.00 0.00 57.03 56.43 2xai h ASP 40 Cb 1.17 0.00 -0.26 0.00 -0.83 0.00 0.00 39.33 39.41 2xai h ASP 40 CO -0.32 0.00 0.55 -0.62 -1.03 0.00 0.00 179.24 177.82 2xai n GLU 41 N -2.67 2.04 -4.14 4.15 1.02 0.15 -4.96 120.64 116.23 2xai n GLU 41 Ca 0.00 -2.49 -0.15 0.00 -0.02 0.00 0.00 57.16 54.50 2xai n GLU 41 Cb 0.21 -1.98 -0.12 0.00 -0.02 0.00 0.00 31.44 29.53 2xai n GLU 41 CO 0.00 0.00 0.00 -0.65 1.18 0.00 0.00 177.13 177.66 2xai s GLN 42 N -2.74 0.61 -0.05 3.49 -0.21 -0.00 -3.80 119.66 116.97 2xai s GLN 42 Ca 0.47 -0.66 -0.02 0.00 0.02 0.00 0.00 55.36 55.18 2xai s GLN 42 Cb 0.40 -0.48 0.03 0.00 1.00 0.00 0.00 33.01 33.96 2xai s GLN 42 CO 0.09 0.11 0.07 1.03 -2.12 0.00 0.00 175.29 174.47 2xai s ARG 43 N -1.21 -0.05 -0.17 2.91 0.52 -0.44 -4.98 118.95 115.53 2xai s ARG 43 Ca -0.05 0.39 -0.08 0.00 -0.52 0.00 0.00 55.73 55.47 2xai s ARG 43 Cb -0.08 -0.43 -0.04 0.00 0.52 0.00 0.00 34.95 34.91 2xai s ARG 43 CO 0.01 -0.30 0.09 -0.51 0.02 0.00 0.00 175.30 174.61 2xai s LEU 44 N 2.04 4.03 0.14 2.53 1.43 -1.26 -1.11 118.68 126.48 2xai s LEU 44 Ca 0.03 0.21 0.11 0.00 -1.03 0.00 0.00 54.13 53.44 2xai s LEU 44 Cb -0.12 -2.01 -0.04 0.00 0.03 0.00 0.00 46.19 44.05 2xai s LEU 44 CO -0.04 0.24 -0.25 -0.31 0.23 0.00 0.00 176.35 176.22 2xai s TYR 45 N -0.01 2.23 -0.14 0.29 2.02 0.48 -0.45 117.35 121.77 2xai s TYR 45 Ca 0.08 -0.38 0.00 0.00 -0.37 0.00 0.00 57.07 56.40 2xai s TYR 45 Cb -0.12 -1.18 0.02 0.00 -0.40 0.00 0.00 41.96 40.28 2xai s TYR 45 CO 0.00 0.36 -0.12 0.21 -1.57 0.00 0.00 175.55 174.43 2xai s LYS 46 N -2.20 2.10 7.50 -0.62 2.20 -0.97 -0.25 119.74 127.50 2xai s LYS 46 Ca 0.15 -0.50 0.00 0.00 -0.36 0.00 0.00 55.97 55.26 2xai s LYS 46 Cb -0.09 -2.00 0.00 0.00 -1.51 0.00 0.00 37.83 34.23 2xai s LYS 46 CO 0.07 -0.25 0.00 -0.25 -0.36 0.00 0.00 175.35 174.55 2xai n ASP 47 N 4.81 0.00 -3.05 1.43 8.00 -1.26 -2.61 116.55 123.86 2xai n ASP 47 Ca -0.16 0.00 -0.27 0.00 0.71 0.00 0.00 54.79 55.08 2xai n ASP 47 Cb 0.50 0.00 -0.05 0.00 -0.02 0.00 0.00 41.12 41.55 2xai n ASP 47 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 2xai n ASP 48 N 6.19 4.15 -3.65 -2.24 -0.08 -1.26 -4.93 116.55 114.74 2xai n ASP 48 Ca 0.00 -3.60 -0.22 0.00 -1.51 0.00 0.00 54.79 49.46 2xai n ASP 48 Cb 0.00 -0.59 -0.18 0.00 2.34 0.00 0.00 41.12 42.70 2xai n ASP 48 CO 0.00 0.00 0.00 -1.10 0.12 0.00 0.00 177.20 176.22 2xai s GLN 49 N -3.21 -0.03 0.17 -0.67 -0.21 -1.07 -5.13 119.66 109.51 2xai s GLN 49 Ca 0.47 0.24 -0.32 0.00 0.02 0.00 0.00 55.36 55.77 2xai s GLN 49 Cb 0.25 -0.91 -0.11 0.00 1.00 0.00 0.00 33.01 33.24 2xai s GLN 49 CO -0.11 -0.44 1.71 -1.17 -2.12 0.00 0.00 175.29 173.16 2xai s LEU 50 N 2.17 4.38 0.56 2.90 2.96 -1.26 -2.30 118.68 128.08 2xai s LEU 50 Ca 0.04 2.76 -0.16 0.00 -0.22 0.00 0.00 54.13 56.54 2xai s LEU 50 Cb -0.13 -3.59 -0.05 0.00 0.50 0.00 0.00 46.19 42.92 2xai s LEU 50 CO -0.05 -0.94 1.04 -0.76 -1.32 0.00 0.00 176.35 174.32 2xai s LEU 51 N 1.65 3.56 -0.24 -0.68 1.43 0.41 -4.94 118.68 119.87 2xai s LEU 51 Ca 0.75 1.76 -0.19 0.00 -1.03 0.00 0.00 54.13 55.43 2xai s LEU 51 Cb -0.47 -4.53 -0.03 0.00 0.03 0.00 0.00 46.19 41.20 2xai s LEU 51 CO 0.33 -0.98 0.55 -0.62 0.23 0.00 0.00 176.35 175.86 2xai s ASP 52 N -2.78 6.51 0.53 2.29 2.15 -1.26 -4.81 116.67 119.30 2xai s ASP 52 Ca 0.63 0.62 0.34 0.00 0.43 0.00 0.00 52.55 54.57 2xai s ASP 52 Cb -0.14 -2.30 1.51 0.00 -0.30 0.00 0.00 42.92 41.68 2xai s ASP 52 CO 0.34 -0.29 1.82 0.44 -0.17 0.00 0.00 175.17 177.31 2xai h ASP 53 N 7.85 0.03 0.88 -0.34 3.32 -1.95 -2.14 116.42 124.07 2xai h ASP 53 Ca -0.29 0.01 -0.09 0.00 0.02 0.00 0.00 57.03 56.68 2xai h ASP 53 Cb 1.14 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.68 2xai h ASP 53 CO 0.74 0.01 -0.41 1.23 -1.72 0.00 0.00 179.24 179.08 2xai h GLY 54 N 0.02 0.00 -1.51 2.75 0.00 -1.95 -2.44 103.07 99.94 2xai h GLY 54 Ca 0.54 0.00 -0.51 0.00 0.00 0.00 0.00 47.33 47.36 2xai h GLY 54 CO -0.02 0.00 0.35 0.54 0.00 0.00 0.00 176.54 177.41 2xai s LYS 55 N -3.54 2.64 0.58 4.80 -0.14 -0.81 -4.78 119.74 118.49 2xai s LYS 55 Ca 0.00 1.24 -0.14 0.00 -1.36 0.00 0.00 55.97 55.72 2xai s LYS 55 Cb 0.11 -1.94 -0.06 0.00 -1.68 0.00 0.00 37.83 34.26 2xai s LYS 55 CO 0.70 -1.35 1.01 0.95 -0.76 0.00 0.00 175.35 175.90 2xai s THR 56 N -2.64 4.57 0.24 2.17 -4.23 -1.26 -0.87 115.64 113.61 2xai s THR 56 Ca 0.63 1.02 -0.05 0.00 -1.18 0.00 0.00 61.69 62.12 2xai s THR 56 Cb -0.18 -3.77 0.21 0.00 1.34 0.00 0.00 72.50 70.10 2xai s THR 56 CO 0.48 -0.91 1.82 -0.07 -0.54 0.00 0.00 174.62 175.40 2xai h LEU 57 N 0.24 0.69 -2.23 4.79 3.38 -0.75 0.12 115.31 121.56 2xai h LEU 57 Ca -0.45 0.04 -0.01 0.00 0.09 0.00 0.00 57.88 57.55 2xai h LEU 57 Cb 1.19 -0.09 -0.00 0.00 0.09 0.00 0.00 40.66 41.84 2xai h LEU 57 CO 0.61 0.41 -0.06 1.23 0.09 0.00 0.00 178.44 180.72 2xai h GLY 58 N 0.81 0.00 1.75 0.83 0.00 -1.13 -0.71 103.07 104.62 2xai h GLY 58 Ca 0.39 0.00 -0.05 0.00 0.00 0.00 0.00 47.33 47.67 2xai h GLY 58 CO -0.23 0.00 -0.44 0.83 0.00 0.00 0.00 176.54 176.70 2xai h GLU 59 N 0.00 0.00 -0.04 4.80 5.08 -1.04 -2.88 114.58 120.50 2xai h GLU 59 Ca -0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 2xai h GLU 59 Cb 0.20 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.45 2xai h GLU 59 CO 0.01 0.18 0.00 0.00 -1.00 0.00 0.00 179.01 178.20 2xai n GLY 61 N 1.13 0.89 3.39 0.00 0.00 -1.05 -5.03 105.19 104.54 2xai n GLY 61 Ca 0.19 -0.49 -0.45 0.00 0.00 0.00 0.00 46.02 45.28 2xai n GLY 61 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2xai s PHE 62 N -2.00 3.09 0.55 1.61 0.08 -0.31 -4.91 117.98 116.09 2xai s PHE 62 Ca 0.00 -1.16 0.06 0.00 0.12 0.00 0.00 56.93 55.96 2xai s PHE 62 Cb 0.00 -4.08 0.06 0.00 -0.57 0.00 0.00 43.02 38.43 2xai s PHE 62 CO 0.00 -1.34 0.53 2.41 -0.10 0.00 0.00 175.22 176.72 2xai n THR 63 N 5.36 0.00 0.01 0.64 -1.04 -1.26 -3.50 114.28 114.49 2xai n THR 63 Ca 0.02 -2.07 -0.10 0.00 -2.04 0.00 0.00 64.05 59.86 2xai n THR 63 Cb 0.45 -0.19 0.05 0.00 -1.82 0.00 0.00 70.33 68.82 2xai n THR 63 CO 0.00 0.00 0.00 0.77 -0.64 0.00 0.00 175.07 175.20 2xai h SER 64 N 0.46 0.61 0.00 8.00 4.64 -1.87 -1.45 113.55 123.94 2xai h SER 64 Ca -0.32 -0.33 0.00 0.00 -0.47 0.00 0.00 61.79 60.67 2xai h SER 64 Cb 1.25 -0.17 0.00 0.00 -0.31 0.00 0.00 62.40 63.16 2xai h SER 64 CO 0.49 1.05 0.00 0.00 -0.87 0.00 0.00 176.83 177.49 2xai n GLN 65 N -3.95 0.93 0.00 4.77 3.00 -1.26 -4.08 117.38 116.79 2xai n GLN 65 Ca -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.96 2xai n GLN 65 Cb 0.62 -1.17 0.00 0.00 0.00 0.00 0.00 30.24 29.68 2xai n GLN 65 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.06 179.47 2xai n THR 66 N -0.67 0.00 -3.59 5.09 -1.04 -1.12 -4.92 114.28 108.03 2xai n THR 66 Ca 0.08 0.00 -0.27 0.00 -2.04 0.00 0.00 64.05 61.81 2xai n THR 66 Cb 0.03 -0.36 -0.10 0.00 -1.82 0.00 0.00 70.33 68.08 2xai n THR 66 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2xai n ALA 67 N -1.43 3.17 -2.76 2.41 0.00 -0.56 -4.33 120.51 117.01 2xai n ALA 67 Ca 0.00 -3.88 -0.21 0.00 0.00 0.00 0.00 53.44 49.35 2xai n ALA 67 Cb 0.22 -0.89 -0.01 0.00 0.00 0.00 0.00 19.45 18.77 2xai n ALA 67 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 2xai s ARG 68 N -0.92 3.36 0.21 0.00 0.52 -0.79 -0.91 118.95 120.41 2xai s ARG 68 Ca 0.30 -0.69 -0.10 0.00 -0.52 0.00 0.00 55.73 54.72 2xai s ARG 68 Cb 0.03 -2.80 0.28 0.00 0.52 0.00 0.00 34.95 32.98 2xai s ARG 68 CO -0.16 0.24 1.71 -1.35 0.02 0.00 0.00 175.30 175.76 2xai h PRO 69 N 0.97 0.26 -0.00 3.54 0.11 -1.95 -0.93 132.00 133.99 2xai h PRO 69 Ca -0.50 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.60 2xai h PRO 69 Cb 1.23 -0.06 0.00 0.00 0.11 0.00 0.00 31.00 32.29 2xai h PRO 69 CO 0.59 0.17 -0.16 0.00 -0.21 0.00 0.00 178.00 178.39 2xai n GLN 70 N -5.12 0.24 -3.07 1.05 0.00 -1.26 -4.26 117.38 104.97 2xai n GLN 70 Ca 0.08 -0.07 -0.16 0.00 0.00 0.00 0.00 57.00 56.85 2xai n GLN 70 Cb 0.31 -1.50 -0.04 0.00 0.00 0.00 0.00 30.24 29.01 2xai n GLN 70 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 2xai n ALA 71 N -1.32 0.66 -1.79 2.61 0.00 -0.47 -5.15 120.51 115.06 2xai n ALA 71 Ca 0.09 -2.22 -0.41 0.00 0.00 0.00 0.00 53.44 50.91 2xai n ALA 71 Cb 0.31 -1.09 -0.02 0.00 0.00 0.00 0.00 19.45 18.65 2xai n ALA 71 CO 0.00 0.00 0.00 -2.14 0.00 0.00 0.00 177.50 175.36 2xai s PRO 72 N 0.26 4.39 0.34 0.00 0.02 -0.52 -1.88 135.00 137.60 2xai s PRO 72 Ca 0.32 2.17 -0.25 0.00 0.02 0.00 0.00 61.00 63.25 2xai s PRO 72 Cb 0.06 -3.09 -0.10 0.00 0.02 0.00 0.00 34.50 31.39 2xai s PRO 72 CO -0.14 -0.16 0.97 0.00 -0.33 0.00 0.00 177.00 177.34 2xai s ALA 73 N -1.01 3.18 -0.11 -1.55 0.00 -1.09 -4.65 121.76 116.52 2xai s ALA 73 Ca 0.49 0.55 -0.18 0.00 0.00 0.00 0.00 51.96 52.83 2xai s ALA 73 Cb -0.39 -3.20 -0.04 0.00 0.00 0.00 0.00 23.12 19.49 2xai s ALA 73 CO 0.50 0.10 0.46 0.99 0.00 0.00 0.00 175.76 177.81 2xai s THR 74 N -1.66 5.18 -0.17 0.00 2.01 -1.26 -0.62 115.64 119.12 2xai s THR 74 Ca 0.52 0.92 0.01 0.00 0.31 0.00 0.00 61.69 63.46 2xai s THR 74 Cb -0.19 -3.80 0.01 0.00 0.01 0.00 0.00 72.50 68.54 2xai s THR 74 CO 0.24 0.34 -0.20 -0.69 -0.69 0.00 0.00 174.62 173.63 2xai s VAL 75 N 0.52 2.16 0.12 3.82 1.01 0.02 -4.73 120.40 123.32 2xai s VAL 75 Ca 0.25 -0.92 -0.27 0.00 0.00 0.00 0.00 61.98 61.04 2xai s VAL 75 Cb -0.15 -1.90 -0.07 0.00 0.00 0.00 0.00 36.38 34.27 2xai s VAL 75 CO 0.10 0.54 0.85 -0.83 0.00 0.00 0.00 175.10 175.75 2xai s GLY 76 N 1.12 2.92 -0.10 4.51 0.00 0.66 0.02 107.32 116.45 2xai s GLY 76 Ca 0.01 0.43 0.04 0.00 0.00 0.00 0.00 44.72 45.19 2xai s GLY 76 CO -0.08 1.16 -0.23 -2.27 0.00 0.00 0.00 173.10 171.67 2xai s LEU 77 N -0.43 2.06 -0.03 0.66 2.96 0.70 -0.39 118.68 124.21 2xai s LEU 77 Ca 0.41 -0.55 0.05 0.00 -0.22 0.00 0.00 54.13 53.81 2xai s LEU 77 Cb -0.23 -1.38 -0.01 0.00 0.50 0.00 0.00 46.19 45.08 2xai s LEU 77 CO 0.27 0.15 -0.17 0.00 -1.32 0.00 0.00 176.35 175.28 2xai s ALA 78 N 0.40 1.44 0.57 5.97 0.00 -0.27 -4.54 121.76 125.33 2xai s ALA 78 Ca -0.18 -0.69 0.08 0.00 0.00 0.00 0.00 51.96 51.17 2xai s ALA 78 Cb -0.18 -0.43 0.07 0.00 0.00 0.00 0.00 23.12 22.59 2xai s ALA 78 CO 0.08 0.30 0.65 -0.06 0.00 0.00 0.00 175.76 176.73 2xai s PHE 79 N -0.16 1.47 -0.05 0.00 0.08 -1.26 -1.33 117.98 116.73 2xai s PHE 79 Ca 0.01 -0.77 0.04 0.00 0.12 0.00 0.00 56.93 56.33 2xai s PHE 79 Cb -0.09 -2.10 -0.00 0.00 -0.57 0.00 0.00 43.02 40.26 2xai s PHE 79 CO 0.01 -0.92 -0.17 -0.98 -0.10 0.00 0.00 175.22 173.06 2xai s ARG 80 N -4.53 1.86 -0.27 0.44 1.70 -1.25 -1.23 118.95 115.67 2xai s ARG 80 Ca 0.52 -0.61 -0.14 0.00 -0.47 0.00 0.00 55.73 55.03 2xai s ARG 80 Cb -0.04 -1.59 -0.04 0.00 -0.57 0.00 0.00 34.95 32.71 2xai s ARG 80 CO 0.32 0.22 0.34 0.00 -1.08 0.00 0.00 175.30 175.11 2xai s ALA 81 N 0.12 3.56 0.00 7.88 0.00 -0.88 -4.94 121.76 127.50 2xai s ALA 81 Ca -0.06 -0.84 0.00 0.00 0.00 0.00 0.00 51.96 51.06 2xai s ALA 81 Cb -0.12 -2.66 0.00 0.00 0.00 0.00 0.00 23.12 20.33 2xai s ALA 81 CO 0.03 -0.61 0.00 -0.40 0.00 0.00 0.00 175.76 174.78 2xai n ASP 82 N 5.22 0.00 0.07 0.00 3.85 -1.26 -2.87 116.55 121.56 2xai n ASP 82 Ca -0.09 0.00 -0.05 0.00 -0.71 0.00 0.00 54.79 53.94 2xai n ASP 82 Cb 0.51 0.00 -0.09 0.00 -1.35 0.00 0.00 41.12 40.19 2xai n ASP 82 CO 0.00 0.00 0.00 -0.78 -1.01 0.00 0.00 177.20 175.41 2xai h ASP 83 N 0.00 0.00 -2.08 -1.12 -0.00 -2.04 -3.47 116.42 107.70 2xai h ASP 83 Ca 0.00 0.00 -0.61 0.00 -0.00 0.00 0.00 57.03 56.42 2xai h ASP 83 Cb 0.00 0.00 -0.14 0.00 -0.00 0.00 0.00 39.33 39.19 2xai h ASP 83 CO 0.00 0.87 -0.72 0.42 -0.00 0.00 0.00 179.24 179.81 2xai s THR 84 N -2.76 2.38 0.04 2.25 -4.23 -1.14 -5.12 115.64 107.06 2xai s THR 84 Ca 0.01 -2.31 -0.22 0.00 -1.18 0.00 0.00 61.69 57.99 2xai s THR 84 Cb 0.09 -2.47 -0.06 0.00 1.34 0.00 0.00 72.50 71.41 2xai s THR 84 CO 0.80 -0.31 0.67 -0.36 -0.54 0.00 0.00 174.62 174.89 2xai s PHE 85 N -2.55 3.74 0.54 3.99 0.40 -1.26 -2.07 117.98 120.77 2xai s PHE 85 Ca 0.31 1.35 -0.21 0.00 -0.60 0.00 0.00 56.93 57.78 2xai s PHE 85 Cb -0.02 -2.68 -0.05 0.00 0.51 0.00 0.00 43.02 40.78 2xai s PHE 85 CO 0.16 0.37 1.30 -1.83 0.70 0.00 0.00 175.22 175.92 2xai s GLU 86 N -0.36 3.20 0.25 0.44 -1.05 -0.37 -4.93 118.70 115.88 2xai s GLU 86 Ca 0.34 2.08 -0.30 0.00 -0.15 0.00 0.00 54.97 56.94 2xai s GLU 86 Cb -0.20 -2.22 -0.09 0.00 -0.44 0.00 0.00 34.13 31.19 2xai s GLU 86 CO 0.20 -1.10 1.03 0.00 0.95 0.00 0.00 175.26 176.34 2xai s ALA 87 N -1.39 3.37 -0.30 -0.84 0.00 -1.26 -4.72 121.76 116.62 2xai s ALA 87 Ca 0.72 0.76 -0.39 0.00 0.00 0.00 0.00 51.96 53.05 2xai s ALA 87 Cb -0.37 -3.28 -0.14 0.00 0.00 0.00 0.00 23.12 19.33 2xai s ALA 87 CO 0.43 -0.00 1.91 -0.11 0.00 0.00 0.00 175.76 177.99 2xai n LEU 88 N 1.49 2.29 -4.06 0.00 7.94 -1.26 -4.95 117.00 118.44 2xai n LEU 88 Ca -0.01 0.85 -0.31 0.00 -1.11 0.00 0.00 56.01 55.43 2xai n LEU 88 Cb 0.46 -1.17 -0.16 0.00 0.53 0.00 0.00 43.42 43.07 2xai n LEU 88 CO 0.52 -0.50 -0.50 0.00 -1.11 0.00 0.00 177.39 175.79 2xai s ILE 90 N 1.31 1.73 -0.13 0.00 1.01 -1.26 0.56 121.20 124.41 2xai s ILE 90 Ca 0.02 -0.80 -0.28 0.00 0.00 0.00 0.00 60.65 59.59 2xai s ILE 90 Cb -0.13 -1.54 -0.01 0.00 0.01 0.00 0.00 42.46 40.79 2xai s ILE 90 CO -0.09 0.49 0.95 -1.61 0.00 0.00 0.00 174.94 174.67 2xai s GLU 91 N 0.72 4.38 0.91 2.79 0.41 -0.35 -4.88 118.70 122.69 2xai s GLU 91 Ca -0.11 1.26 -0.11 0.00 -0.41 0.00 0.00 54.97 55.60 2xai s GLU 91 Cb -0.16 -3.55 0.14 0.00 -1.78 0.00 0.00 34.13 28.78 2xai s GLU 91 CO 0.02 -0.31 1.11 -2.14 -0.49 0.00 0.00 175.26 173.45 2xai s PRO 92 N 2.04 1.07 0.72 0.39 0.02 -1.26 -4.90 135.00 133.09 2xai s PRO 92 Ca 0.45 1.29 -0.07 0.00 0.02 0.00 0.00 61.00 62.69 2xai s PRO 92 Cb -0.18 -1.75 0.07 0.00 0.02 0.00 0.00 34.50 32.66 2xai s PRO 92 CO 0.16 -2.51 1.04 -0.06 -0.33 0.00 0.00 177.00 175.30 2xai s PHE 93 N -2.72 2.85 0.68 6.54 0.08 -1.26 -5.05 117.98 119.10 2xai s PHE 93 Ca 0.65 0.45 -0.17 0.00 0.12 0.00 0.00 56.93 57.99 2xai s PHE 93 Cb -0.21 -3.25 -0.01 0.00 -0.57 0.00 0.00 43.02 38.98 2xai s PHE 93 CO 0.58 -1.50 1.08 -1.13 -0.10 0.00 0.00 175.22 174.15 2xai n SER 94 N -2.99 1.04 -4.66 1.36 3.41 -1.26 -4.98 113.62 105.53 2xai n SER 94 Ca 0.08 0.74 -0.38 0.00 -0.26 0.00 0.00 58.87 59.05 2xai n SER 94 Cb 0.60 -1.45 -0.07 0.00 -0.26 0.00 0.00 64.21 63.03 2xai n SER 94 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 2xai s SER 95 N -1.50 6.46 0.64 4.04 0.15 -1.26 -5.06 113.70 117.17 2xai s SER 95 Ca 0.77 0.55 -0.18 0.00 0.70 0.00 0.00 55.95 57.78 2xai s SER 95 Cb -0.37 -2.25 -0.01 0.00 -1.71 0.00 0.00 66.02 61.68 2xai s SER 95 CO 0.46 -0.11 1.29 -2.84 1.20 0.00 0.00 173.24 173.24 2xai s PRO 96 N 1.43 2.59 0.98 5.44 0.02 -1.26 -4.99 135.00 139.22 2xai s PRO 96 Ca 0.20 2.04 -0.12 0.00 0.02 0.00 0.00 61.00 63.14 2xai s PRO 96 Cb -0.15 -1.85 0.18 0.00 0.02 0.00 0.00 34.50 32.70 2xai s PRO 96 CO 0.08 -1.56 1.08 -2.14 -0.33 0.00 0.00 177.00 174.13 2xai s PRO 97 N -3.38 0.54 0.32 5.54 0.02 -1.26 -4.95 135.00 131.83 2xai s PRO 97 Ca 0.82 0.71 -0.29 0.00 0.02 0.00 0.00 61.00 62.26 2xai s PRO 97 Cb -0.37 -1.73 -0.11 0.00 0.02 0.00 0.00 34.50 32.31 2xai s PRO 97 CO 0.39 -2.70 1.47 -1.83 -0.33 0.00 0.00 177.00 174.00 2xai s GLU 98 N -4.87 4.20 0.22 5.54 1.03 -1.26 -4.93 118.70 118.63 2xai s GLU 98 Ca 0.65 2.44 -0.32 0.00 0.03 0.00 0.00 54.97 57.78 2xai s GLU 98 Cb -0.19 -3.03 -0.13 0.00 -0.80 0.00 0.00 34.13 29.97 2xai s GLU 98 CO 0.58 -0.47 1.59 -0.11 -1.33 0.00 0.00 175.26 175.53 2xai n LEU 99 N 1.40 3.68 -4.75 1.83 7.94 -1.26 -4.93 117.00 120.91 2xai n LEU 99 Ca 0.04 1.10 -0.39 0.00 -1.11 0.00 0.00 56.01 55.66 2xai n LEU 99 Cb 0.39 -1.51 0.04 0.00 0.53 0.00 0.00 43.42 42.87 2xai n LEU 99 CO 0.62 -0.08 1.01 -2.84 -1.11 0.00 0.00 177.39 175.00 2xai s PRO 100 N 0.38 3.21 0.20 1.96 0.02 -1.26 -4.89 135.00 134.62 2xai s PRO 100 Ca 0.72 2.30 -0.10 0.00 0.02 0.00 0.00 61.00 63.94 2xai s PRO 100 Cb -0.58 -2.33 0.20 0.00 0.02 0.00 0.00 34.50 31.82 2xai s PRO 100 CO 0.41 -1.15 1.81 -0.44 -0.33 0.00 0.00 177.00 177.30 2xai h ASP 101 N 1.59 0.53 0.24 2.53 5.19 -1.97 -0.88 116.42 123.65 2xai h ASP 101 Ca -0.51 0.02 0.00 0.00 -0.62 0.00 0.00 57.03 55.92 2xai h ASP 101 Cb 1.30 -0.08 0.00 0.00 0.18 0.00 0.00 39.33 40.73 2xai h ASP 101 CO 0.58 0.35 0.00 1.33 -3.12 0.00 0.00 179.24 178.38 2xai n VAL 102 N -4.79 1.12 0.67 -1.35 0.24 -1.26 -2.03 118.33 110.92 2xai n VAL 102 Ca 0.07 0.28 0.08 0.00 -2.04 0.00 0.00 64.34 62.73 2xai n VAL 102 Cb 0.15 -1.13 0.03 0.00 -1.47 0.00 0.00 33.84 31.42 2xai n VAL 102 CO 0.00 0.00 0.00 0.23 -2.14 0.00 0.00 176.83 174.92 2xai n MET 103 N -1.40 1.50 -2.15 7.34 2.81 -0.34 -4.96 117.12 119.91 2xai n MET 103 Ca 0.03 -1.09 -0.32 0.00 -1.81 0.00 0.00 57.70 54.51 2xai n MET 103 Cb 0.09 -1.27 -0.01 0.00 -0.71 0.00 0.00 33.22 31.32 2xai n MET 103 CO 0.00 0.00 0.00 0.15 1.51 0.00 0.00 175.97 177.63 2xai s LYS 104 N -1.58 3.59 0.41 0.03 1.02 -0.86 -4.97 119.74 117.38 2xai s LYS 104 Ca 0.15 1.04 -0.16 0.00 0.02 0.00 0.00 55.97 57.02 2xai s LYS 104 Cb 0.13 -2.08 -0.09 0.00 -0.52 0.00 0.00 37.83 35.27 2xai s LYS 104 CO 0.30 -0.58 0.86 -1.25 -0.92 0.00 0.00 175.35 173.76 2xai s PRO 105 N -4.25 4.00 0.00 -1.68 0.05 -1.26 -5.07 135.00 126.79 2xai s PRO 105 Ca 0.60 0.81 0.00 0.00 0.05 0.00 0.00 61.00 62.46 2xai s PRO 105 Cb -0.13 -2.29 0.00 0.00 0.05 0.00 0.00 34.50 32.13 2xai s PRO 105 CO 0.37 -0.03 0.34 1.04 0.05 0.00 0.00 177.00 178.77