#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xo3 s ALA 2 N 0.00 2.95 0.09 -0.43 0.00 -1.26 -4.79 121.76 118.31 1xo3 s ALA 2 Ca 0.00 -0.88 -0.21 0.00 0.00 0.00 0.00 51.96 50.87 1xo3 s ALA 2 Cb 0.00 -1.28 -0.11 0.00 0.00 0.00 0.00 23.12 21.74 1xo3 s ALA 2 CO 0.00 0.48 1.64 0.00 0.00 0.00 0.00 175.76 177.88 1xo3 h ALA 3 N 5.62 0.18 0.00 0.00 0.00 -1.71 -3.39 119.26 119.97 1xo3 h ALA 3 Ca -0.44 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.39 1xo3 h ALA 3 Cb 1.18 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.91 1xo3 h ALA 3 CO 0.54 -0.24 -0.41 -0.35 0.00 0.00 0.00 179.25 178.79 1xo3 n PRO 4 N -4.90 0.33 -3.67 0.00 -0.04 -1.26 -4.96 135.00 120.50 1xo3 n PRO 4 Ca -0.05 0.42 -0.14 0.00 -0.04 0.00 0.00 63.50 63.69 1xo3 n PRO 4 Cb 0.10 -1.41 -0.07 0.00 -0.04 0.00 0.00 33.50 32.08 1xo3 n PRO 4 CO 0.00 0.00 0.00 -0.48 -0.04 0.00 0.00 175.50 174.98 1xo3 s LEU 5 N -7.20 0.34 0.07 1.53 0.05 -1.26 -5.06 118.68 107.14 1xo3 s LEU 5 Ca -0.12 0.24 0.03 0.00 0.05 0.00 0.00 54.13 54.33 1xo3 s LEU 5 Cb 0.02 1.72 -0.04 0.00 -2.05 0.00 0.00 46.19 45.83 1xo3 s LEU 5 CO 0.18 -0.54 0.05 0.00 -0.55 0.00 0.00 176.35 175.49 1xo3 s VAL 7 N -1.32 1.38 -0.19 0.00 -7.23 -0.84 -1.00 120.40 111.19 1xo3 s VAL 7 Ca 0.27 -1.24 -0.04 0.00 -1.81 0.00 0.00 61.98 59.16 1xo3 s VAL 7 Cb -0.12 -1.25 -0.02 0.00 0.56 0.00 0.00 36.38 35.55 1xo3 s VAL 7 CO 0.19 -0.02 -0.04 -0.75 -0.31 0.00 0.00 175.10 174.18 1xo3 s LYS 8 N -1.46 3.50 -0.17 4.82 2.20 0.17 -2.25 119.74 126.56 1xo3 s LYS 8 Ca 0.03 -0.58 -0.04 0.00 -0.36 0.00 0.00 55.97 55.02 1xo3 s LYS 8 Cb -0.09 -2.98 -0.03 0.00 -1.51 0.00 0.00 37.83 33.22 1xo3 s LYS 8 CO 0.02 -0.01 -0.02 0.08 -0.36 0.00 0.00 175.35 175.06 1xo3 s VAL 9 N 1.02 4.05 0.04 4.02 1.01 -0.67 0.25 120.40 130.13 1xo3 s VAL 9 Ca 0.01 -0.30 -0.06 0.00 0.00 0.00 0.00 61.98 61.63 1xo3 s VAL 9 Cb -0.15 -2.79 -0.01 0.00 0.00 0.00 0.00 36.38 33.44 1xo3 s VAL 9 CO 0.01 0.48 0.12 -0.70 0.00 0.00 0.00 175.10 175.00 1xo3 s GLU 10 N 0.44 0.62 -0.16 2.72 2.12 0.15 0.11 118.70 124.70 1xo3 s GLU 10 Ca -0.02 -0.75 -0.05 0.00 0.36 0.00 0.00 54.97 54.51 1xo3 s GLU 10 Cb -0.14 0.25 -0.03 0.00 0.26 0.00 0.00 34.13 34.47 1xo3 s GLU 10 CO 0.02 -0.16 -0.00 -0.06 -0.54 0.00 0.00 175.26 174.52 1xo3 s PHE 11 N -2.70 3.11 0.01 5.30 0.08 -0.95 -1.10 117.98 121.72 1xo3 s PHE 11 Ca -0.04 -0.14 -0.04 0.00 0.12 0.00 0.00 56.93 56.82 1xo3 s PHE 11 Cb -0.01 -1.98 -0.02 0.00 -0.57 0.00 0.00 43.02 40.45 1xo3 s PHE 11 CO -0.05 0.07 -0.08 0.41 -0.10 0.00 0.00 175.22 175.46 1xo3 n GLY 12 N 3.42 -0.15 2.10 4.36 0.00 0.23 -4.65 105.19 110.50 1xo3 n GLY 12 Ca -0.17 -0.07 -0.09 0.00 0.00 0.00 0.00 46.02 45.69 1xo3 n GLY 12 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1xo3 n GLY 13 N 2.91 2.52 2.61 -0.02 0.00 -1.05 -4.44 105.19 107.72 1xo3 n GLY 13 Ca -0.06 -0.90 -0.16 0.00 0.00 0.00 0.00 46.02 44.91 1xo3 n GLY 13 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1xo3 n GLY 14 N 2.58 1.56 0.23 -0.02 0.00 -1.26 -3.33 105.19 104.95 1xo3 n GLY 14 Ca 0.32 -0.09 0.08 0.00 0.00 0.00 0.00 46.02 46.33 1xo3 n GLY 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xo3 h ALA 15 N 0.00 1.35 -0.10 4.61 0.00 -1.81 -1.92 119.26 121.39 1xo3 h ALA 15 Ca -0.33 -0.20 0.03 0.00 0.00 0.00 0.00 54.91 54.41 1xo3 h ALA 15 Cb 1.19 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.94 1xo3 h ALA 15 CO 0.48 0.28 0.09 1.05 0.00 0.00 0.00 179.25 181.15 1xo3 h GLU 16 N 0.00 0.00 0.00 0.00 4.11 -1.83 -0.80 114.58 116.07 1xo3 h GLU 16 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.43 1xo3 h GLU 16 Cb 0.48 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.73 1xo3 h GLU 16 CO 0.03 0.00 0.00 -0.07 0.07 0.00 0.00 179.01 179.04 1xo3 h LEU 17 N 0.00 0.00 0.00 3.06 3.38 -1.67 0.52 115.31 120.60 1xo3 h LEU 17 Ca 0.05 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.02 1xo3 h LEU 17 Cb 0.23 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.98 1xo3 h LEU 17 CO -0.00 0.00 -0.09 -0.07 0.09 0.00 0.00 178.44 178.37 1xo3 h LEU 18 N 0.00 0.00 -3.00 1.67 3.38 -1.32 -3.27 115.31 112.76 1xo3 h LEU 18 Ca 0.00 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 57.96 1xo3 h LEU 18 Cb 0.11 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.86 1xo3 h LEU 18 CO 0.00 0.00 -0.33 0.49 0.09 0.00 0.00 178.44 178.70 1xo3 n PHE 19 N -2.78 0.00 0.00 1.13 3.72 0.15 -1.70 117.46 117.98 1xo3 n PHE 19 Ca 0.04 -1.32 0.00 0.00 -0.05 0.00 0.00 57.45 56.13 1xo3 n PHE 19 Cb 0.50 -0.21 0.00 0.00 -0.94 0.00 0.00 39.48 38.82 1xo3 n PHE 19 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 176.76 173.24 1xo3 n ASP 20 N -1.22 0.00 0.00 4.37 2.03 -0.68 -3.02 116.55 118.02 1xo3 n ASP 20 Ca 0.18 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.49 1xo3 n ASP 20 Cb 0.67 -0.03 0.00 0.00 -0.72 0.00 0.00 41.12 41.05 1xo3 n ASP 20 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1xo3 n GLY 21 N -1.98 0.31 3.71 0.27 0.00 0.64 -4.86 105.19 103.28 1xo3 n GLY 21 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 1xo3 n GLY 21 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xo3 s VAL 22 N -0.78 4.77 0.15 1.61 0.11 -1.17 -4.90 120.40 120.20 1xo3 s VAL 22 Ca 0.00 2.01 0.00 0.00 -2.93 0.00 0.00 61.98 61.06 1xo3 s VAL 22 Cb 0.00 -4.28 0.00 0.00 -1.53 0.00 0.00 36.38 30.57 1xo3 s VAL 22 CO 0.00 0.16 0.00 2.29 -3.33 0.00 0.00 175.10 174.22 1xo3 n LYS 23 N 3.84 0.00 -2.75 1.54 2.85 -1.26 -4.55 118.16 117.83 1xo3 n LYS 23 Ca 0.06 0.00 -0.42 0.00 -1.05 0.00 0.00 58.31 56.90 1xo3 n LYS 23 Cb 0.50 -0.32 -0.03 0.00 -0.65 0.00 0.00 35.03 34.54 1xo3 n LYS 23 CO 0.00 0.00 0.00 0.21 -0.05 0.00 0.00 177.40 177.56 1xo3 s LYS 24 N -1.92 4.40 -0.15 -1.58 2.20 -1.26 -2.25 119.74 119.18 1xo3 s LYS 24 Ca 0.00 1.28 -0.04 0.00 -0.36 0.00 0.00 55.97 56.85 1xo3 s LYS 24 Cb 0.00 -3.54 0.07 0.00 -1.51 0.00 0.00 37.83 32.85 1xo3 s LYS 24 CO 0.00 -0.28 0.20 -1.58 -0.36 0.00 0.00 175.35 173.34 1xo3 s HIS 25 N 1.91 -0.25 0.06 4.03 2.46 0.29 -4.97 115.29 118.81 1xo3 s HIS 25 Ca 0.46 0.44 -0.14 0.00 0.47 0.00 0.00 55.06 56.29 1xo3 s HIS 25 Cb -0.18 -0.29 -0.06 0.00 -0.13 0.00 0.00 32.58 31.92 1xo3 s HIS 25 CO 0.17 -0.46 0.45 -1.14 -2.47 0.00 0.00 174.74 171.29 1xo3 s GLN 26 N 2.32 3.92 0.01 2.88 0.74 -1.26 -1.66 119.66 126.61 1xo3 s GLN 26 Ca 0.05 0.40 0.02 0.00 0.05 0.00 0.00 55.36 55.87 1xo3 s GLN 26 Cb -0.14 -3.11 -0.01 0.00 1.10 0.00 0.00 33.01 30.85 1xo3 s GLN 26 CO -0.09 0.61 -0.05 0.54 -0.55 0.00 0.00 175.29 175.75 1xo3 s VAL 27 N -1.24 0.39 -0.02 1.34 0.11 -0.96 -4.97 120.40 115.06 1xo3 s VAL 27 Ca 0.29 -0.46 0.04 0.00 -2.93 0.00 0.00 61.98 58.92 1xo3 s VAL 27 Cb -0.16 -0.38 -0.03 0.00 -1.53 0.00 0.00 36.38 34.28 1xo3 s VAL 27 CO 0.16 -0.06 -0.11 0.00 -3.33 0.00 0.00 175.10 171.77 1xo3 s ALA 28 N -0.51 2.83 0.36 1.54 0.00 -1.26 -1.98 121.76 122.75 1xo3 s ALA 28 Ca -0.02 -1.02 -0.24 0.00 0.00 0.00 0.00 51.96 50.67 1xo3 s ALA 28 Cb -0.04 -1.03 -0.10 0.00 0.00 0.00 0.00 23.12 21.95 1xo3 s ALA 28 CO -0.00 0.58 0.96 -0.51 0.00 0.00 0.00 175.76 176.80 1xo3 s LEU 29 N -1.13 4.20 0.27 0.00 1.43 -1.15 -4.88 118.68 117.42 1xo3 s LEU 29 Ca 0.14 1.84 -0.04 0.00 -1.03 0.00 0.00 54.13 55.03 1xo3 s LEU 29 Cb -0.11 -4.18 0.33 0.00 0.03 0.00 0.00 46.19 42.26 1xo3 s LEU 29 CO 0.04 -0.22 1.94 -0.65 0.23 0.00 0.00 176.35 177.69 1xo3 h PRO 30 N 2.73 1.24 0.00 1.29 0.11 -1.93 -3.07 132.00 132.38 1xo3 h PRO 30 Ca -0.48 -0.07 0.00 0.00 0.11 0.00 0.00 66.00 65.56 1xo3 h PRO 30 Cb 1.19 -0.28 0.00 0.00 0.11 0.00 0.00 31.00 32.02 1xo3 h PRO 30 CO 0.63 0.82 0.00 0.41 -0.21 0.00 0.00 178.00 179.66 1xo3 n GLY 31 N -1.39 1.56 3.63 -0.55 0.00 -1.26 -4.22 105.19 102.95 1xo3 n GLY 31 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.14 1xo3 n GLY 31 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1xo3 s GLN 32 N -0.21 0.19 0.00 1.61 -2.07 -1.26 -4.85 119.66 113.07 1xo3 s GLN 32 Ca 0.00 0.33 0.00 0.00 -1.82 0.00 0.00 55.36 53.87 1xo3 s GLN 32 Cb 0.00 0.05 0.00 0.00 -1.09 0.00 0.00 33.01 31.97 1xo3 s GLN 32 CO 0.00 -0.04 0.00 0.39 -1.32 0.00 0.00 175.29 174.32 1xo3 n GLU 33 N 3.43 0.00 -2.76 9.60 -0.58 -1.26 -4.60 120.64 124.47 1xo3 n GLU 33 Ca -0.17 0.00 -0.05 0.00 -0.42 0.00 0.00 57.16 56.52 1xo3 n GLU 33 Cb 0.57 -0.03 0.01 0.00 -0.57 0.00 0.00 31.44 31.42 1xo3 n GLU 33 CO 0.00 0.00 0.00 0.39 -0.48 0.00 0.00 177.13 177.04 1xo3 n GLU 34 N 0.00 -2.75 -0.26 3.49 4.71 -1.26 -4.92 120.64 119.66 1xo3 n GLU 34 Ca 0.00 2.34 0.06 0.00 -0.01 0.00 0.00 57.16 59.55 1xo3 n GLU 34 Cb 0.00 -5.45 0.19 0.00 -1.01 0.00 0.00 31.44 25.17 1xo3 n GLU 34 CO 0.00 0.00 0.00 -0.35 0.09 0.00 0.00 177.13 176.87 1xo3 n PRO 35 N 0.08 2.16 -0.96 3.49 -0.04 -1.26 -4.28 135.00 134.18 1xo3 n PRO 35 Ca 0.07 -1.53 -0.19 0.00 -0.04 0.00 0.00 63.50 61.81 1xo3 n PRO 35 Cb 0.27 -1.42 0.13 0.00 -0.04 0.00 0.00 33.50 32.44 1xo3 n PRO 35 CO 0.00 0.00 0.00 0.91 -0.04 0.00 0.00 175.50 176.37 1xo3 n TRP 36 N 0.65 2.36 -1.29 0.54 5.03 -1.26 -4.77 117.44 118.70 1xo3 n TRP 36 Ca 0.14 -1.67 -0.35 0.00 3.03 0.00 0.00 57.50 58.65 1xo3 n TRP 36 Cb 0.42 -0.84 0.09 0.00 -1.03 0.00 0.00 31.31 29.95 1xo3 n TRP 36 CO 0.00 0.00 0.00 -0.25 -0.03 0.00 0.00 177.69 177.41 1xo3 n ASP 37 N -0.70 0.25 -0.32 -0.99 9.92 -1.24 -4.64 116.55 118.84 1xo3 n ASP 37 Ca 0.46 0.63 0.11 0.00 -0.53 0.00 0.00 54.79 55.46 1xo3 n ASP 37 Cb 1.29 -1.39 0.33 0.00 -0.64 0.00 0.00 41.12 40.70 1xo3 n ASP 37 CO 0.00 0.00 0.00 0.40 0.13 0.00 0.00 177.20 177.73 1xo3 h ILE 38 N -0.41 0.83 -0.86 0.53 1.08 -1.58 0.15 117.51 117.26 1xo3 h ILE 38 Ca -0.47 -0.27 -0.02 0.00 -0.39 0.00 0.00 64.86 63.71 1xo3 h ILE 38 Cb 1.33 -0.04 -0.04 0.00 -3.07 0.00 0.00 36.82 35.00 1xo3 h ILE 38 CO 0.46 0.15 0.46 0.08 -0.69 0.00 0.00 178.15 178.61 1xo3 h ARG 39 N 0.80 1.20 -0.35 2.37 -0.00 -0.97 0.19 114.38 117.62 1xo3 h ARG 39 Ca 0.49 -0.15 -0.17 0.00 -0.00 0.00 0.00 59.98 60.16 1xo3 h ARG 39 Cb 0.70 -0.23 -0.00 0.00 -0.00 0.00 0.00 29.97 30.43 1xo3 h ARG 39 CO -0.26 0.89 -0.45 -0.91 -0.00 0.00 0.00 179.97 179.24 1xo3 h ASN 40 N 1.20 0.99 0.15 0.08 2.35 -1.26 -1.86 115.58 117.24 1xo3 h ASN 40 Ca 0.30 -0.49 -0.12 0.00 -0.55 0.00 0.00 56.30 55.44 1xo3 h ASN 40 Cb 0.04 -0.28 -0.01 0.00 0.05 0.00 0.00 38.32 38.12 1xo3 h ASN 40 CO -0.05 1.29 -0.43 -0.07 -1.65 0.00 0.00 177.43 176.52 1xo3 h LEU 41 N 0.72 0.38 -0.87 1.61 -0.00 -1.17 -0.29 115.31 115.69 1xo3 h LEU 41 Ca 0.04 -0.17 -0.03 0.00 -0.00 0.00 0.00 57.88 57.72 1xo3 h LEU 41 Cb 1.05 -0.11 -0.04 0.00 -0.00 0.00 0.00 40.66 41.57 1xo3 h LEU 41 CO 0.11 0.77 0.40 0.25 -0.00 0.00 0.00 178.44 179.97 1xo3 h LEU 42 N 0.29 1.11 -0.26 1.67 6.46 -0.42 0.37 115.31 124.54 1xo3 h LEU 42 Ca 0.02 -0.14 -0.06 0.00 -0.12 0.00 0.00 57.88 57.59 1xo3 h LEU 42 Cb 0.88 -0.29 -0.01 0.00 -0.73 0.00 0.00 40.66 40.52 1xo3 h LEU 42 CO 0.07 0.94 -0.06 0.58 -0.62 0.00 0.00 178.44 179.35 1xo3 h VAL 43 N 1.21 1.28 -0.60 1.05 2.07 -0.97 0.15 116.25 120.45 1xo3 h VAL 43 Ca 0.29 -1.08 0.08 0.00 0.82 0.00 0.00 66.70 66.81 1xo3 h VAL 43 Cb 0.12 1.44 -0.06 0.00 -1.52 0.00 0.00 31.29 31.27 1xo3 h VAL 43 CO -0.04 0.34 0.26 -0.25 0.02 0.00 0.00 177.57 177.90 1xo3 h TRP 44 N 0.26 0.45 -0.40 1.57 2.91 -0.51 0.42 115.95 120.66 1xo3 h TRP 44 Ca 0.07 0.03 -0.03 0.00 1.13 0.00 0.00 58.89 60.09 1xo3 h TRP 44 Cb 0.53 -0.11 -0.02 0.00 -0.51 0.00 0.00 29.16 29.05 1xo3 h TRP 44 CO 0.05 0.16 0.13 0.82 -1.03 0.00 0.00 178.44 178.57 1xo3 h ILE 45 N 0.47 1.21 0.65 2.65 2.04 -0.08 -0.99 117.51 123.45 1xo3 h ILE 45 Ca 0.29 -0.68 -0.03 0.00 1.00 0.00 0.00 64.86 65.44 1xo3 h ILE 45 Cb 0.30 0.91 0.01 0.00 -0.74 0.00 0.00 36.82 37.30 1xo3 h ILE 45 CO -0.26 0.24 -0.31 0.11 0.00 0.00 0.00 178.15 177.93 1xo3 h LYS 46 N 0.49 -0.84 -0.00 2.37 1.57 0.31 0.33 116.57 120.81 1xo3 h LYS 46 Ca 0.13 0.06 -0.19 0.00 -1.87 0.00 0.00 60.65 58.77 1xo3 h LYS 46 Cb 0.24 0.19 -0.01 0.00 0.08 0.00 0.00 32.23 32.73 1xo3 h LYS 46 CO -0.01 -0.53 -0.85 1.57 -0.57 0.00 0.00 179.45 179.07 1xo3 h LYS 47 N -0.99 0.20 0.01 3.15 2.10 -0.25 -3.09 116.57 117.70 1xo3 h LYS 47 Ca -0.09 -0.21 -0.39 0.00 -2.00 0.00 0.00 60.65 57.97 1xo3 h LYS 47 Cb 0.70 0.06 -0.07 0.00 -0.90 0.00 0.00 32.23 32.02 1xo3 h LYS 47 CO 0.15 0.93 -2.43 -1.71 -2.00 0.00 0.00 179.45 174.39 1xo3 n ASN 48 N -3.67 1.96 -0.09 7.07 4.05 -0.38 -4.71 115.26 119.49 1xo3 n ASN 48 Ca -0.03 -0.11 -0.09 0.00 0.45 0.00 0.00 54.58 54.80 1xo3 n ASN 48 Cb 0.79 -0.43 -0.16 0.00 1.23 0.00 0.00 39.78 41.21 1xo3 n ASN 48 CO 0.00 0.00 0.00 -0.11 -3.05 0.00 0.00 177.26 174.10 1xo3 n LEU 49 N -3.27 0.04 -4.64 1.20 7.94 -0.07 -4.91 117.00 113.28 1xo3 n LEU 49 Ca -0.44 0.02 -0.42 0.00 -1.11 0.00 0.00 56.01 54.05 1xo3 n LEU 49 Cb 1.00 0.47 -0.03 0.00 0.53 0.00 0.00 43.42 45.39 1xo3 n LEU 49 CO 0.28 0.48 1.68 -0.22 -1.11 0.00 0.00 177.39 178.50 1xo3 s LEU 50 N -5.49 4.09 0.10 -1.96 1.98 -0.18 -4.65 118.68 112.57 1xo3 s LEU 50 Ca -0.10 2.39 -0.05 0.00 -2.89 0.00 0.00 54.13 53.48 1xo3 s LEU 50 Cb 0.06 -3.52 -0.19 0.00 0.66 0.00 0.00 46.19 43.20 1xo3 s LEU 50 CO 0.83 -1.37 1.22 0.11 -1.89 0.00 0.00 176.35 175.25 1xo3 h LYS 51 N 12.12 0.37 0.00 1.98 1.79 -1.67 -3.48 116.57 127.68 1xo3 h LYS 51 Ca -0.46 -0.49 0.00 0.00 -2.18 0.00 0.00 60.65 57.51 1xo3 h LYS 51 Cb 1.24 0.16 0.00 0.00 -1.58 0.00 0.00 32.23 32.05 1xo3 h LYS 51 CO 0.95 1.18 0.00 -0.85 -1.08 0.00 0.00 179.45 179.65 1xo3 n GLU 52 N -3.66 3.70 -2.59 3.15 0.28 -1.24 -5.07 120.64 115.21 1xo3 n GLU 52 Ca -0.08 0.00 -0.43 0.00 -0.16 0.00 0.00 57.16 56.49 1xo3 n GLU 52 Cb 0.93 0.00 -0.02 0.00 1.43 0.00 0.00 31.44 33.78 1xo3 n GLU 52 CO 0.00 0.00 0.00 1.03 -0.16 0.00 0.00 177.13 178.00 1xo3 s ARG 53 N 1.91 4.28 0.00 3.44 3.00 -1.26 -4.90 118.95 125.42 1xo3 s ARG 53 Ca 0.00 1.46 0.06 0.00 0.00 0.00 0.00 55.73 57.25 1xo3 s ARG 53 Cb 0.00 -3.65 0.31 0.00 0.00 0.00 0.00 34.95 31.61 1xo3 s ARG 53 CO 0.00 -0.59 1.07 -2.30 0.00 0.00 0.00 175.30 173.49 1xo3 n PRO 54 N 6.11 0.08 0.19 3.54 -0.02 -1.26 -2.20 135.00 141.44 1xo3 n PRO 54 Ca 0.12 0.25 0.14 0.00 -2.02 0.00 0.00 63.50 61.99 1xo3 n PRO 54 Cb 0.46 -1.50 0.54 0.00 -0.02 0.00 0.00 33.50 32.98 1xo3 n PRO 54 CO 0.00 0.00 0.00 0.93 1.98 0.00 0.00 175.50 178.41 1xo3 h GLU 55 N 0.00 0.00 -0.00 -0.52 5.08 -1.91 0.15 114.58 117.38 1xo3 h GLU 55 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1xo3 h GLU 55 Cb 0.07 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.32 1xo3 h GLU 55 CO 0.00 0.00 -0.73 1.28 -1.00 0.00 0.00 179.01 178.56 1xo3 n LEU 56 N -2.60 0.97 0.00 1.33 4.32 -0.93 -4.93 117.00 115.16 1xo3 n LEU 56 Ca 0.02 -0.36 0.00 0.00 -0.02 0.00 0.00 56.01 55.65 1xo3 n LEU 56 Cb 0.29 -0.09 0.00 0.00 -1.62 0.00 0.00 43.42 42.01 1xo3 n LEU 56 CO 0.24 0.22 0.00 0.33 -1.22 0.00 0.00 177.39 176.96 1xo3 n PHE 57 N -1.26 -3.09 -1.90 -1.77 7.35 0.04 -4.98 117.46 111.85 1xo3 n PHE 57 Ca 0.06 0.00 -0.30 0.00 -0.76 0.00 0.00 57.45 56.45 1xo3 n PHE 57 Cb 0.35 0.00 0.04 0.00 0.35 0.00 0.00 39.48 40.22 1xo3 n PHE 57 CO 0.00 0.00 0.00 0.96 -0.76 0.00 0.00 176.76 176.96 1xo3 s ILE 58 N 0.54 3.56 0.57 -2.13 -4.36 -1.26 -4.63 121.20 113.50 1xo3 s ILE 58 Ca 0.00 0.49 -0.20 0.00 -0.26 0.00 0.00 60.65 60.68 1xo3 s ILE 58 Cb 0.00 -3.50 -0.04 0.00 1.25 0.00 0.00 42.46 40.17 1xo3 s ILE 58 CO 0.00 -0.66 1.29 0.00 0.24 0.00 0.00 174.94 175.81 1xo3 s GLN 59 N -5.34 3.01 0.00 0.37 -2.07 -1.17 -4.72 119.66 109.74 1xo3 s GLN 59 Ca 0.58 2.05 0.00 0.00 -1.82 0.00 0.00 55.36 56.17 1xo3 s GLN 59 Cb -0.11 -2.09 0.00 0.00 -1.09 0.00 0.00 33.01 29.72 1xo3 s GLN 59 CO 0.52 -1.24 0.86 0.41 -1.32 0.00 0.00 175.29 174.52 1xo3 n GLY 60 N 0.69 1.36 2.04 2.60 0.00 -1.26 -2.69 105.19 107.94 1xo3 n GLY 60 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.14 1xo3 n GLY 60 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1xo3 n ASP 61 N 1.50 -0.89 0.00 1.61 9.92 -1.26 -4.92 116.55 122.51 1xo3 n ASP 61 Ca 0.00 0.51 0.00 0.00 -0.53 0.00 0.00 54.79 54.77 1xo3 n ASP 61 Cb 0.25 1.01 0.00 0.00 -0.64 0.00 0.00 41.12 41.74 1xo3 n ASP 61 CO 0.00 0.00 0.00 -0.24 0.13 0.00 0.00 177.20 177.09 1xo3 n SER 62 N -3.34 0.00 -4.74 -2.24 2.88 -1.10 -4.00 113.62 101.09 1xo3 n SER 62 Ca 0.00 0.00 -0.22 0.00 -1.33 0.00 0.00 58.87 57.32 1xo3 n SER 62 Cb 0.00 0.00 -0.06 0.00 -0.75 0.00 0.00 64.21 63.40 1xo3 n SER 62 CO 0.00 0.00 0.00 0.68 -1.23 0.00 0.00 175.04 174.49 1xo3 s VAL 63 N 3.55 3.97 0.78 2.46 -7.23 -1.26 -3.02 120.40 119.65 1xo3 s VAL 63 Ca 0.00 -1.65 -0.08 0.00 -1.81 0.00 0.00 61.98 58.44 1xo3 s VAL 63 Cb 0.00 -3.13 0.11 0.00 0.56 0.00 0.00 36.38 33.92 1xo3 s VAL 63 CO 0.00 -0.36 1.10 0.00 -0.31 0.00 0.00 175.10 175.53 1xo3 s ARG 64 N -3.76 1.67 0.13 4.82 1.70 -1.26 -4.01 118.95 118.24 1xo3 s ARG 64 Ca 0.32 -0.44 0.12 0.00 -0.47 0.00 0.00 55.73 55.26 1xo3 s ARG 64 Cb -0.07 -2.10 0.59 0.00 -0.57 0.00 0.00 34.95 32.79 1xo3 s ARG 64 CO 0.22 -1.62 1.38 -2.30 -1.08 0.00 0.00 175.30 171.91 1xo3 n PRO 65 N -3.16 0.07 -0.08 3.89 -0.02 -1.26 -3.07 135.00 131.37 1xo3 n PRO 65 Ca 0.11 0.48 -0.16 0.00 -2.02 0.00 0.00 63.50 61.91 1xo3 n PRO 65 Cb 0.60 -1.68 -0.12 0.00 -0.02 0.00 0.00 33.50 32.28 1xo3 n PRO 65 CO 0.00 0.00 0.00 0.78 1.98 0.00 0.00 175.50 178.26 1xo3 h GLY 66 N 0.81 0.00 -5.63 -1.23 0.00 -1.94 -3.47 103.07 91.62 1xo3 h GLY 66 Ca 0.00 0.00 -0.66 0.00 0.00 0.00 0.00 47.33 46.67 1xo3 h GLY 66 CO 0.00 0.00 -0.54 -0.42 0.00 0.00 0.00 176.54 175.58 1xo3 s ILE 67 N -2.24 5.04 0.16 2.60 1.01 -1.17 -0.00 121.20 126.59 1xo3 s ILE 67 Ca -0.22 0.04 0.06 0.00 0.00 0.00 0.00 60.65 60.53 1xo3 s ILE 67 Cb 0.00 -3.19 -0.04 0.00 0.01 0.00 0.00 42.46 39.25 1xo3 s ILE 67 CO 0.61 0.58 0.07 -0.76 0.00 0.00 0.00 174.94 175.45 1xo3 s LEU 68 N -0.72 3.59 -0.09 2.97 1.43 0.14 -4.08 118.68 121.93 1xo3 s LEU 68 Ca 0.12 -0.24 0.01 0.00 -1.03 0.00 0.00 54.13 53.00 1xo3 s LEU 68 Cb -0.12 -2.22 0.02 0.00 0.03 0.00 0.00 46.19 43.89 1xo3 s LEU 68 CO 0.03 0.08 -0.11 -0.69 0.23 0.00 0.00 176.35 175.88 1xo3 s VAL 69 N -1.72 1.17 -0.15 -1.59 1.01 -1.26 0.66 120.40 118.52 1xo3 s VAL 69 Ca 0.29 -0.45 -0.29 0.00 0.00 0.00 0.00 61.98 61.53 1xo3 s VAL 69 Cb -0.10 -1.10 -0.01 0.00 0.00 0.00 0.00 36.38 35.18 1xo3 s VAL 69 CO 0.21 0.37 0.99 -0.76 0.00 0.00 0.00 175.10 175.92 1xo3 s LEU 70 N 1.03 4.20 -0.44 3.92 1.02 0.44 -0.83 118.68 128.02 1xo3 s LEU 70 Ca -0.07 1.45 -0.16 0.00 0.02 0.00 0.00 54.13 55.36 1xo3 s LEU 70 Cb -0.15 -3.51 0.04 0.00 0.02 0.00 0.00 46.19 42.59 1xo3 s LEU 70 CO -0.01 -0.50 0.38 -0.63 0.02 0.00 0.00 176.35 175.61 1xo3 s ILE 71 N 2.35 5.19 0.00 -0.59 -1.09 0.11 -1.36 121.20 125.81 1xo3 s ILE 71 Ca 0.46 -0.74 0.00 0.00 -2.23 0.00 0.00 60.65 58.14 1xo3 s ILE 71 Cb -0.17 -4.04 0.00 0.00 -1.58 0.00 0.00 42.46 36.66 1xo3 s ILE 71 CO 0.14 -0.46 0.00 0.59 -1.23 0.00 0.00 174.94 173.98 1xo3 n ASN 72 N 5.32 0.00 0.00 3.58 4.13 -0.65 -2.36 115.26 125.28 1xo3 n ASN 72 Ca -0.11 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.15 1xo3 n ASN 72 Cb 0.46 0.00 0.00 0.00 -1.54 0.00 0.00 39.78 38.70 1xo3 n ASN 72 CO 0.00 0.00 0.00 -0.67 0.28 0.00 0.00 177.26 176.87 1xo3 n ASP 73 N 3.99 0.00 -3.77 6.41 2.03 -1.26 -3.17 116.55 120.78 1xo3 n ASP 73 Ca 0.00 0.00 -0.09 0.00 0.52 0.00 0.00 54.79 55.22 1xo3 n ASP 73 Cb 0.00 0.00 -0.04 0.00 -0.72 0.00 0.00 41.12 40.36 1xo3 n ASP 73 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1xo3 s ALA 74 N 0.00 -0.89 -0.22 -1.67 0.00 -1.00 -5.05 121.76 112.93 1xo3 s ALA 74 Ca 0.00 -0.29 -0.30 0.00 0.00 0.00 0.00 51.96 51.37 1xo3 s ALA 74 Cb 0.00 0.87 -0.07 0.00 0.00 0.00 0.00 23.12 23.92 1xo3 s ALA 74 CO 0.00 -0.83 2.18 -0.25 0.00 0.00 0.00 175.76 176.87 1xo3 n ASP 75 N -0.35 3.10 -0.21 0.00 8.00 -1.26 0.05 116.55 125.87 1xo3 n ASP 75 Ca -0.09 0.33 -0.01 0.00 0.71 0.00 0.00 54.79 55.73 1xo3 n ASP 75 Cb 0.62 -1.48 0.06 0.00 -0.02 0.00 0.00 41.12 40.30 1xo3 n ASP 75 CO 0.00 0.00 0.00 4.11 -0.39 0.00 0.00 177.20 180.92 1xo3 h TRP 76 N 13.93 -0.35 0.00 1.24 -0.00 -1.32 -2.64 115.95 126.82 1xo3 h TRP 76 Ca -0.39 0.06 -0.02 0.00 -0.00 0.00 0.00 58.89 58.53 1xo3 h TRP 76 Cb 1.26 0.25 -0.00 0.00 -0.00 0.00 0.00 29.16 30.67 1xo3 h TRP 76 CO 0.94 -0.27 -0.10 1.05 -0.00 0.00 0.00 178.44 180.06 1xo3 h GLU 77 N -0.01 0.00 0.00 0.12 4.11 -1.90 0.14 114.58 117.05 1xo3 h GLU 77 Ca 0.30 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.73 1xo3 h GLU 77 Cb 0.46 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.71 1xo3 h GLU 77 CO -0.64 0.10 -0.53 1.28 0.07 0.00 0.00 179.01 179.28 1xo3 n LEU 78 N -4.17 0.67 -0.09 3.06 4.77 -1.01 -4.13 117.00 116.10 1xo3 n LEU 78 Ca -0.03 0.25 -0.09 0.00 -0.03 0.00 0.00 56.01 56.11 1xo3 n LEU 78 Cb 0.18 -0.21 -0.13 0.00 -2.33 0.00 0.00 43.42 40.93 1xo3 n LEU 78 CO 0.33 -0.05 -1.07 0.18 -1.33 0.00 0.00 177.39 175.45 1xo3 n LEU 79 N -2.04 0.32 0.00 2.23 4.32 0.24 -5.00 117.00 117.07 1xo3 n LEU 79 Ca 0.04 -0.01 0.00 0.00 -0.02 0.00 0.00 56.01 56.02 1xo3 n LEU 79 Cb 0.42 0.29 0.00 0.00 -1.62 0.00 0.00 43.42 42.52 1xo3 n LEU 79 CO 0.35 0.47 0.00 0.61 -1.22 0.00 0.00 177.39 177.60 1xo3 n GLY 80 N 2.00 0.83 7.00 -0.72 0.00 0.18 -5.08 105.19 109.41 1xo3 n GLY 80 Ca -0.29 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.73 1xo3 n GLY 80 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1xo3 n GLU 81 N 0.00 0.00 -0.35 1.61 0.28 -0.32 -2.31 120.64 119.55 1xo3 n GLU 81 Ca 0.00 0.00 0.26 0.00 -0.16 0.00 0.00 57.16 57.26 1xo3 n GLU 81 Cb 0.00 0.00 0.51 0.00 1.43 0.00 0.00 31.44 33.38 1xo3 n GLU 81 CO 0.00 0.00 0.00 1.37 -0.16 0.00 0.00 177.13 178.34 1xo3 h LEU 82 N 0.00 0.46 -6.50 -1.84 -0.00 -1.89 -2.70 115.31 102.84 1xo3 h LEU 82 Ca 0.00 0.18 -0.80 0.00 -0.00 0.00 0.00 57.88 57.26 1xo3 h LEU 82 Cb 0.00 0.13 -0.25 0.00 -0.00 0.00 0.00 40.66 40.54 1xo3 h LEU 82 CO 0.00 -0.14 1.12 -0.67 -0.00 0.00 0.00 178.44 178.76 1xo3 n ASP 83 N -4.97 6.85 -4.38 0.17 -0.08 -0.98 -0.58 116.55 112.59 1xo3 n ASP 83 Ca 0.32 -3.48 -0.35 0.00 -1.51 0.00 0.00 54.79 49.77 1xo3 n ASP 83 Cb 1.06 -1.25 -0.13 0.00 2.34 0.00 0.00 41.12 43.13 1xo3 n ASP 83 CO 0.00 0.00 0.00 -0.31 0.12 0.00 0.00 177.20 177.01 1xo3 s TYR 84 N -3.05 2.97 -1.12 -0.67 2.02 -1.02 -4.91 117.35 111.57 1xo3 s TYR 84 Ca 0.37 -0.70 0.00 0.00 -0.37 0.00 0.00 57.07 56.37 1xo3 s TYR 84 Cb 0.12 -2.06 0.00 0.00 -0.40 0.00 0.00 41.96 39.62 1xo3 s TYR 84 CO -0.01 -0.37 0.50 0.00 -1.57 0.00 0.00 175.55 174.09 1xo3 n GLN 85 N 4.39 0.89 -1.51 -0.62 0.00 -1.26 -3.65 117.38 115.61 1xo3 n GLN 85 Ca -0.18 0.00 0.09 0.00 0.00 0.00 0.00 57.00 56.91 1xo3 n GLN 85 Cb 0.51 -1.39 -0.05 0.00 0.00 0.00 0.00 30.24 29.31 1xo3 n GLN 85 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.06 178.34 1xo3 n LEU 86 N -0.01 -1.32 0.00 2.61 7.99 -1.26 -4.92 117.00 120.09 1xo3 n LEU 86 Ca 0.00 2.59 0.00 0.00 -0.01 0.00 0.00 56.01 58.59 1xo3 n LEU 86 Cb 0.20 -3.12 0.00 0.00 -0.11 0.00 0.00 43.42 40.39 1xo3 n LEU 86 CO 0.00 -1.50 0.00 0.00 -1.51 0.00 0.00 177.39 174.38 1xo3 n GLN 87 N -3.55 0.00 0.00 3.23 0.00 -1.26 -5.13 117.38 110.67 1xo3 n GLN 87 Ca -0.05 0.00 0.00 0.00 0.00 0.00 0.00 57.00 56.95 1xo3 n GLN 87 Cb 0.58 -0.04 0.00 0.00 0.00 0.00 0.00 30.24 30.79 1xo3 n GLN 87 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.06 176.66 1xo3 n ASP 88 N -1.89 0.00 -2.25 2.61 5.68 -1.26 -4.82 116.55 114.62 1xo3 n ASP 88 Ca 0.00 0.00 -0.14 0.00 -0.50 0.00 0.00 54.79 54.15 1xo3 n ASP 88 Cb 0.00 0.00 -0.02 0.00 -1.14 0.00 0.00 41.12 39.96 1xo3 n ASP 88 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1xo3 n GLN 89 N -0.09 -1.96 -1.66 0.11 3.00 -0.17 -4.84 117.38 111.77 1xo3 n GLN 89 Ca 0.00 0.72 -0.48 0.00 -0.01 0.00 0.00 57.00 57.23 1xo3 n GLN 89 Cb 0.00 -5.28 -0.05 0.00 0.00 0.00 0.00 30.24 24.91 1xo3 n GLN 89 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.06 176.81 1xo3 n ASP 90 N -1.64 2.95 -4.28 1.08 8.00 -1.24 -4.78 116.55 116.65 1xo3 n ASP 90 Ca -0.17 1.06 -0.45 0.00 0.71 0.00 0.00 54.79 55.94 1xo3 n ASP 90 Cb 0.60 -1.36 -0.05 0.00 -0.02 0.00 0.00 41.12 40.29 1xo3 n ASP 90 CO 0.00 0.00 0.00 -0.44 -0.39 0.00 0.00 177.20 176.37 1xo3 s SER 91 N 1.84 6.24 -0.51 -2.24 0.01 -1.19 0.45 113.70 118.31 1xo3 s SER 91 Ca 0.84 -2.21 -0.20 0.00 1.31 0.00 0.00 55.95 55.69 1xo3 s SER 91 Cb -0.74 -2.15 0.05 0.00 0.21 0.00 0.00 66.02 63.39 1xo3 s SER 91 CO 0.44 -0.69 0.70 -0.63 0.41 0.00 0.00 173.24 173.47 1xo3 s ILE 92 N 0.92 4.76 -0.14 1.44 -1.09 0.14 -1.64 121.20 125.60 1xo3 s ILE 92 Ca 0.10 -0.23 0.02 0.00 -2.23 0.00 0.00 60.65 58.30 1xo3 s ILE 92 Cb -0.22 -4.34 0.00 0.00 -1.58 0.00 0.00 42.46 36.33 1xo3 s ILE 92 CO -0.02 -0.84 -0.19 -0.22 -1.23 0.00 0.00 174.94 172.44 1xo3 s LEU 93 N 2.94 2.32 -0.36 2.97 0.20 -0.46 -0.68 118.68 125.62 1xo3 s LEU 93 Ca 0.20 -0.51 -0.17 0.00 0.69 0.00 0.00 54.13 54.33 1xo3 s LEU 93 Cb -0.17 -1.51 -0.00 0.00 -0.43 0.00 0.00 46.19 44.08 1xo3 s LEU 93 CO 0.15 0.10 0.45 -0.36 -0.29 0.00 0.00 176.35 176.40 1xo3 s PHE 94 N 0.70 3.19 -0.30 5.38 0.40 -0.26 -0.42 117.98 126.66 1xo3 s PHE 94 Ca -0.09 0.00 -0.01 0.00 -0.60 0.00 0.00 56.93 56.23 1xo3 s PHE 94 Cb -0.16 -2.84 0.05 0.00 0.51 0.00 0.00 43.02 40.59 1xo3 s PHE 94 CO 0.01 -0.54 0.00 0.42 0.70 0.00 0.00 175.22 175.82 1xo3 s ILE 95 N 2.22 2.94 -0.21 0.64 1.09 0.21 0.78 121.20 128.87 1xo3 s ILE 95 Ca 0.15 -1.44 -0.29 0.00 -1.10 0.00 0.00 60.65 57.97 1xo3 s ILE 95 Cb -0.16 -2.72 -0.02 0.00 -1.06 0.00 0.00 42.46 38.50 1xo3 s ILE 95 CO 0.13 -0.13 1.55 -0.55 -0.10 0.00 0.00 174.94 175.84 1xo3 s SER 96 N 1.26 6.49 0.00 3.58 0.15 -1.21 0.27 113.70 124.24 1xo3 s SER 96 Ca -0.05 1.63 0.26 0.00 0.70 0.00 0.00 55.95 58.50 1xo3 s SER 96 Cb -0.20 -2.53 0.99 0.00 -1.71 0.00 0.00 66.02 62.57 1xo3 s SER 96 CO -0.02 -1.17 1.70 1.07 1.20 0.00 0.00 173.24 176.03 1xo3 n THR 97 N 6.21 0.07 -1.74 6.45 5.66 1.00 -4.58 114.28 127.34 1xo3 n THR 97 Ca 0.18 -0.27 -0.39 0.00 -3.05 0.00 0.00 64.05 60.52 1xo3 n THR 97 Cb 0.45 0.41 0.04 0.00 -1.55 0.00 0.00 70.33 69.68 1xo3 n THR 97 CO 0.00 0.00 0.00 0.18 -3.05 0.00 0.00 175.07 172.20 1xo3 n LEU 98 N 0.16 5.52 0.05 1.09 4.77 -1.20 -4.93 117.00 122.45 1xo3 n LEU 98 Ca 0.18 0.98 0.01 0.00 -0.03 0.00 0.00 56.01 57.15 1xo3 n LEU 98 Cb 0.33 -1.58 -0.06 0.00 -2.33 0.00 0.00 43.42 39.78 1xo3 n LEU 98 CO 0.15 -0.59 -0.18 0.45 -1.33 0.00 0.00 177.39 175.89 1xo3 h HIS 99 N 1.42 0.00 0.00 -1.77 3.86 -1.96 -3.48 115.15 113.22 1xo3 h HIS 99 Ca -0.51 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 58.70 1xo3 h HIS 99 Cb 1.30 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.77 1xo3 h HIS 99 CO 0.45 0.52 0.00 0.41 0.86 0.00 0.00 177.93 180.17 1xo3 n GLY 100 N 1.36 1.94 0.00 2.45 0.00 -1.26 -5.26 105.19 104.41 1xo3 n GLY 100 Ca -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 46.02 45.91 1xo3 n GLY 100 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93