#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xfn n ALA 27 N 0.00 3.00 -2.84 -1.18 0.00 -1.26 -4.97 120.51 113.26 1xfn n ALA 27 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 53.44 53.12 1xfn n ALA 27 Cb 0.00 0.21 -0.06 0.00 0.00 0.00 0.00 19.45 19.60 1xfn n ALA 27 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.50 177.44 1xfn s PHE 28 N -2.00 3.37 0.22 0.00 0.08 -1.26 -4.80 117.98 113.59 1xfn s PHE 28 Ca 0.00 0.20 0.06 0.00 0.12 0.00 0.00 56.93 57.31 1xfn s PHE 28 Cb 0.00 -1.72 -0.04 0.00 -0.57 0.00 0.00 43.02 40.69 1xfn s PHE 28 CO 0.00 0.57 0.19 0.20 -0.10 0.00 0.00 175.22 176.08 1xfn s GLY 29 N -2.22 1.50 -0.30 4.36 0.00 -0.68 -4.71 107.32 105.28 1xfn s GLY 29 Ca 0.29 -1.34 -0.05 0.00 0.00 0.00 0.00 44.72 43.63 1xfn s GLY 29 CO 0.22 -1.36 0.70 0.00 0.00 0.00 0.00 173.10 172.65 1xfn s ALA 30 N -1.99 -2.44 0.24 3.20 0.00 -1.26 -2.07 121.76 117.44 1xfn s ALA 30 Ca 0.32 1.88 0.03 0.00 0.00 0.00 0.00 51.96 54.19 1xfn s ALA 30 Cb -0.09 -2.15 -0.05 0.00 0.00 0.00 0.00 23.12 20.83 1xfn s ALA 30 CO 0.25 -1.26 0.02 0.96 0.00 0.00 0.00 175.76 175.72 1xfn s ILE 31 N 2.86 0.94 -0.06 0.00 -4.36 0.39 -3.60 121.20 117.37 1xfn s ILE 31 Ca 0.12 -2.02 0.05 0.00 -0.26 0.00 0.00 60.65 58.54 1xfn s ILE 31 Cb -0.13 -2.43 -0.01 0.00 1.25 0.00 0.00 42.46 41.15 1xfn s ILE 31 CO -0.19 -0.24 -0.22 -1.58 0.24 0.00 0.00 174.94 172.95 1xfn s GLN 32 N -3.90 2.33 0.06 0.37 0.74 -1.07 0.39 119.66 118.58 1xfn s GLN 32 Ca 0.31 -0.78 -0.00 0.00 0.05 0.00 0.00 55.36 54.94 1xfn s GLN 32 Cb 0.06 -1.95 -0.04 0.00 1.10 0.00 0.00 33.01 32.19 1xfn s GLN 32 CO 0.10 0.29 -0.04 -0.48 -0.55 0.00 0.00 175.29 174.60 1xfn s LEU 33 N 0.02 2.44 0.38 3.68 2.34 0.32 -1.28 118.68 126.58 1xfn s LEU 33 Ca -0.07 -0.89 0.07 0.00 0.06 0.00 0.00 54.13 53.31 1xfn s LEU 33 Cb -0.14 0.10 -0.01 0.00 -0.56 0.00 0.00 46.19 45.58 1xfn s LEU 33 CO 0.04 -0.49 0.42 1.51 -1.06 0.00 0.00 176.35 176.77 1xfn s ASP 34 N -2.61 5.43 0.27 1.48 1.47 -0.24 0.72 116.67 123.20 1xfn s ASP 34 Ca 0.03 -0.50 0.17 0.00 1.18 0.00 0.00 52.55 53.44 1xfn s ASP 34 Cb 0.03 -0.82 0.94 0.00 -0.34 0.00 0.00 42.92 42.72 1xfn s ASP 34 CO -0.07 -0.56 1.51 0.61 0.68 0.00 0.00 175.17 177.35 1xfn n GLY 35 N -1.59 -0.77 0.15 2.12 0.00 -1.26 -0.54 105.19 103.29 1xfn n GLY 35 Ca 0.02 0.16 0.11 0.00 0.00 0.00 0.00 46.02 46.31 1xfn n GLY 35 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1xfn h ASP 36 N 0.00 0.00 0.00 1.61 1.82 -1.97 -3.47 116.42 114.40 1xfn h ASP 36 Ca 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.64 1xfn h ASP 36 Cb 0.07 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.08 1xfn h ASP 36 CO 0.00 0.04 0.00 0.61 -1.61 0.00 0.00 179.24 178.28 1xfn n GLY 37 N 1.16 0.83 3.75 -0.78 0.00 0.29 -4.97 105.19 105.48 1xfn n GLY 37 Ca 0.01 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.62 1xfn n GLY 37 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1xfn s ASN 38 N -1.22 7.25 0.25 1.61 0.01 -1.25 -0.63 114.94 120.96 1xfn s ASN 38 Ca 0.00 2.21 -0.13 0.00 -0.71 0.00 0.00 52.86 54.23 1xfn s ASN 38 Cb 0.00 -2.62 -0.08 0.00 0.41 0.00 0.00 41.25 38.96 1xfn s ASN 38 CO 0.00 -0.19 0.63 -0.63 -1.51 0.00 0.00 177.10 175.40 1xfn s ILE 39 N -0.73 4.80 0.00 0.60 1.01 -0.35 -1.08 121.20 125.45 1xfn s ILE 39 Ca 0.47 0.76 -0.04 0.00 0.00 0.00 0.00 60.65 61.84 1xfn s ILE 39 Cb -0.31 -3.65 -0.01 0.00 0.01 0.00 0.00 42.46 38.49 1xfn s ILE 39 CO 0.38 -0.04 -0.08 0.18 0.00 0.00 0.00 174.94 175.39 1xfn n LEU 40 N 0.00 0.91 -3.81 2.97 4.32 -0.40 -3.40 117.00 117.59 1xfn n LEU 40 Ca 0.00 0.13 -0.19 0.00 -0.02 0.00 0.00 56.01 55.94 1xfn n LEU 40 Cb 0.52 -0.37 -0.17 0.00 -1.62 0.00 0.00 43.42 41.78 1xfn n LEU 40 CO 0.43 -0.55 -0.38 0.00 -1.22 0.00 0.00 177.39 175.67 1xfn s GLN 41 N -1.85 0.44 0.41 3.23 -2.07 -1.24 -4.59 119.66 113.99 1xfn s GLN 41 Ca -0.07 0.07 -0.00 0.00 -1.82 0.00 0.00 55.36 53.55 1xfn s GLN 41 Cb 0.01 -0.67 -0.02 0.00 -1.09 0.00 0.00 33.01 31.24 1xfn s GLN 41 CO 0.10 -0.18 0.64 0.71 -1.32 0.00 0.00 175.29 175.23 1xfn s TYR 42 N 1.32 3.36 0.30 9.60 4.12 -1.14 -2.59 117.35 132.33 1xfn s TYR 42 Ca -0.05 0.34 0.04 0.00 0.02 0.00 0.00 57.07 57.41 1xfn s TYR 42 Cb -0.13 -2.15 -0.02 0.00 -1.52 0.00 0.00 41.96 38.13 1xfn s TYR 42 CO -0.02 -0.17 0.45 -0.80 0.02 0.00 0.00 175.55 175.03 1xfn s ASN 43 N -4.14 6.20 0.14 2.29 -0.87 -1.24 -4.63 114.94 112.70 1xfn s ASN 43 Ca 0.45 0.10 0.16 0.00 -1.57 0.00 0.00 52.86 52.01 1xfn s ASN 43 Cb -0.10 -1.73 0.73 0.00 -0.02 0.00 0.00 41.25 40.13 1xfn s ASN 43 CO 0.38 -0.24 1.51 0.00 -2.57 0.00 0.00 177.10 176.17 1xfn n ALA 44 N -1.59 1.46 0.06 0.60 0.00 -1.26 -2.16 120.51 117.63 1xfn n ALA 44 Ca -0.05 0.04 0.02 0.00 0.00 0.00 0.00 53.44 53.45 1xfn n ALA 44 Cb 0.57 -1.26 0.36 0.00 0.00 0.00 0.00 19.45 19.12 1xfn n ALA 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1xfn h ALA 45 N 2.26 1.49 0.00 0.00 0.00 -1.93 -1.43 119.26 119.65 1xfn h ALA 45 Ca 0.00 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.72 1xfn h ALA 45 Cb 0.21 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 17.88 1xfn h ALA 45 CO 0.00 0.37 -0.06 0.93 0.00 0.00 0.00 179.25 180.49 1xfn h GLU 46 N 0.37 0.00 -0.02 0.00 4.39 -1.76 -1.24 114.58 116.32 1xfn h GLU 46 Ca 0.08 0.00 -0.10 0.00 0.34 0.00 0.00 59.36 59.69 1xfn h GLU 46 Cb 0.30 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.93 1xfn h GLU 46 CO 0.01 0.06 -0.44 0.78 -1.16 0.00 0.00 179.01 178.26 1xfn h GLY 47 N 1.70 0.06 1.81 -3.84 0.00 -1.42 0.12 103.07 101.49 1xfn h GLY 47 Ca -0.00 -0.05 -0.23 0.00 0.00 0.00 0.00 47.33 47.04 1xfn h GLY 47 CO 0.01 0.05 -1.07 -0.55 0.00 0.00 0.00 176.54 174.98 1xfn h ASP 48 N 0.05 0.22 0.15 0.19 3.32 -1.25 -2.75 116.42 116.34 1xfn h ASP 48 Ca 0.00 -0.23 -0.01 0.00 0.02 0.00 0.00 57.03 56.82 1xfn h ASP 48 Cb 0.79 -0.07 0.00 0.00 0.22 0.00 0.00 39.33 40.27 1xfn h ASP 48 CO 0.06 1.14 -0.07 0.40 -1.72 0.00 0.00 179.24 179.05 1xfn h ILE 49 N 0.05 0.00 0.00 0.35 1.08 -1.27 -3.44 117.51 114.29 1xfn h ILE 49 Ca -0.07 -0.42 -0.13 0.00 -0.39 0.00 0.00 64.86 63.86 1xfn h ILE 49 Cb 1.79 0.00 -0.02 0.00 -3.07 0.00 0.00 36.82 35.52 1xfn h ILE 49 CO 0.16 0.00 -1.48 1.07 -0.69 0.00 0.00 178.15 177.21 1xfn n THR 50 N -3.68 0.48 0.00 -0.27 5.66 -0.05 -4.87 114.28 111.54 1xfn n THR 50 Ca -0.02 -0.20 0.00 0.00 -3.05 0.00 0.00 64.05 60.78 1xfn n THR 50 Cb 0.08 -0.80 0.00 0.00 -1.55 0.00 0.00 70.33 68.06 1xfn n THR 50 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1xfn n GLY 51 N 3.03 0.66 3.20 1.09 0.00 0.22 -4.96 105.19 108.42 1xfn n GLY 51 Ca -0.14 -0.30 -0.33 0.00 0.00 0.00 0.00 46.02 45.25 1xfn n GLY 51 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1xfn s ARG 52 N -0.08 3.07 0.29 1.61 1.81 -1.24 -4.91 118.95 119.51 1xfn s ARG 52 Ca 0.00 -0.83 -0.29 0.00 -1.72 0.00 0.00 55.73 52.88 1xfn s ARG 52 Cb 0.00 -2.46 -0.10 0.00 -0.45 0.00 0.00 34.95 31.94 1xfn s ARG 52 CO 0.00 0.02 1.38 0.34 -0.68 0.00 0.00 175.30 176.36 1xfn s ASP 53 N 0.75 6.69 0.60 0.23 2.15 -1.26 -4.24 116.67 121.59 1xfn s ASP 53 Ca -0.08 2.70 0.28 0.00 0.43 0.00 0.00 52.55 55.88 1xfn s ASP 53 Cb -0.16 -2.64 1.35 0.00 -0.30 0.00 0.00 42.92 41.18 1xfn s ASP 53 CO -0.00 -0.63 1.75 -0.65 -0.17 0.00 0.00 175.17 175.47 1xfn h PRO 54 N 4.14 0.00 -0.02 4.34 0.11 -1.86 0.97 132.00 139.68 1xfn h PRO 54 Ca -0.48 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.63 1xfn h PRO 54 Cb 1.22 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.33 1xfn h PRO 54 CO 0.71 0.00 -0.20 1.63 -0.21 0.00 0.00 178.00 179.93 1xfn n LYS 55 N -3.53 1.74 0.00 1.05 5.02 -1.26 -2.87 118.16 118.31 1xfn n LYS 55 Ca 0.11 -1.43 0.12 0.00 -2.02 0.00 0.00 58.31 55.10 1xfn n LYS 55 Cb 0.85 -1.42 0.20 0.00 -0.02 0.00 0.00 35.03 34.64 1xfn n LYS 55 CO 0.00 0.00 0.00 1.04 -0.52 0.00 0.00 177.40 177.92 1xfn n GLN 56 N 0.67 1.95 -0.67 1.97 1.13 0.33 -4.14 117.38 118.62 1xfn n GLN 56 Ca 0.11 -1.51 0.08 0.00 -1.94 0.00 0.00 57.00 53.74 1xfn n GLN 56 Cb 0.50 -1.47 0.35 0.00 0.11 0.00 0.00 30.24 29.73 1xfn n GLN 56 CO 0.00 0.00 0.00 1.33 -1.44 0.00 0.00 177.06 176.95 1xfn n VAL 57 N 0.79 2.23 -3.01 5.09 0.24 -1.24 -4.86 118.33 117.57 1xfn n VAL 57 Ca 0.14 -1.39 -0.40 0.00 -2.04 0.00 0.00 64.34 60.65 1xfn n VAL 57 Cb 0.51 -0.07 -0.05 0.00 -1.47 0.00 0.00 33.84 32.76 1xfn n VAL 57 CO 0.00 0.00 0.00 -0.63 -2.14 0.00 0.00 176.83 174.06 1xfn s ILE 58 N -2.32 4.98 0.00 1.34 1.01 -1.25 -2.65 121.20 122.30 1xfn s ILE 58 Ca 0.49 1.43 0.00 0.00 0.00 0.00 0.00 60.65 62.57 1xfn s ILE 58 Cb 0.35 -4.04 0.00 0.00 0.01 0.00 0.00 42.46 38.78 1xfn s ILE 58 CO 0.18 0.13 0.00 0.61 0.00 0.00 0.00 174.94 175.86 1xfn n GLY 59 N 3.45 0.88 3.59 6.18 0.00 -1.22 -4.97 105.19 113.10 1xfn n GLY 59 Ca 0.01 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.63 1xfn n GLY 59 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xfn s LYS 60 N -0.12 3.88 -0.66 1.61 3.01 -1.09 -4.89 119.74 121.48 1xfn s LYS 60 Ca 0.00 0.03 -0.28 0.00 -1.01 0.00 0.00 55.97 54.72 1xfn s LYS 60 Cb 0.00 -3.71 0.03 0.00 -1.01 0.00 0.00 37.83 33.14 1xfn s LYS 60 CO 0.00 -0.43 1.23 1.21 0.51 0.00 0.00 175.35 177.87 1xfn s ASN 61 N 1.66 6.30 0.22 2.83 3.84 -1.25 -1.21 114.94 127.33 1xfn s ASN 61 Ca 0.18 -0.18 0.17 0.00 0.21 0.00 0.00 52.86 53.24 1xfn s ASN 61 Cb -0.16 -2.55 0.86 0.00 -0.55 0.00 0.00 41.25 38.84 1xfn s ASN 61 CO 0.11 -1.65 1.51 0.33 -2.79 0.00 0.00 177.10 174.61 1xfn n PHE 62 N 8.88 0.55 -0.39 0.43 -0.00 0.20 -0.13 117.46 126.99 1xfn n PHE 62 Ca 0.06 0.27 0.09 0.00 -0.00 0.00 0.00 57.45 57.86 1xfn n PHE 62 Cb 0.49 -0.93 0.26 0.00 -0.00 0.00 0.00 39.48 39.31 1xfn n PHE 62 CO 0.00 0.00 0.00 1.19 -0.00 0.00 0.00 176.76 177.95 1xfn n PHE 63 N -2.05 0.88 0.13 -5.13 3.01 -1.25 -4.20 117.46 108.86 1xfn n PHE 63 Ca -0.00 -0.54 0.00 0.00 1.01 0.00 0.00 57.45 57.91 1xfn n PHE 63 Cb 0.07 -0.07 0.00 0.00 -0.01 0.00 0.00 39.48 39.46 1xfn n PHE 63 CO 0.00 0.00 0.00 1.17 1.01 0.00 0.00 176.76 178.94 1xfn n LYS 64 N 1.01 0.00 0.00 -1.08 0.00 -0.54 -3.93 118.16 113.62 1xfn n LYS 64 Ca 0.20 0.00 0.00 0.00 0.00 0.00 0.00 58.31 58.51 1xfn n LYS 64 Cb 0.62 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.65 1xfn n LYS 64 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.40 173.93 1xfn n ASP 65 N -3.14 0.00 -0.31 3.14 2.03 0.81 -4.02 116.55 115.05 1xfn n ASP 65 Ca 0.00 0.06 0.00 0.00 0.52 0.00 0.00 54.79 55.37 1xfn n ASP 65 Cb 0.00 -0.11 0.00 0.00 -0.72 0.00 0.00 41.12 40.29 1xfn n ASP 65 CO 0.00 0.00 0.00 1.33 -1.92 0.00 0.00 177.20 176.61 1xfn n VAL 66 N -1.27 0.00 -3.04 5.18 0.24 -1.22 -4.37 118.33 113.85 1xfn n VAL 66 Ca 0.00 0.00 0.05 0.00 -2.04 0.00 0.00 64.34 62.35 1xfn n VAL 66 Cb 0.00 -0.30 0.00 0.00 -1.47 0.00 0.00 33.84 32.07 1xfn n VAL 66 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1xfn s ALA 67 N -1.38 -4.35 -2.58 2.33 0.00 -1.26 -4.98 121.76 109.53 1xfn s ALA 67 Ca 0.00 1.39 0.25 0.00 0.00 0.00 0.00 51.96 53.60 1xfn s ALA 67 Cb 0.00 -2.92 0.69 0.00 0.00 0.00 0.00 23.12 20.89 1xfn s ALA 67 CO 0.00 -2.24 1.54 -0.35 0.00 0.00 0.00 175.76 174.71 1xfn n PRO 68 N 4.67 1.95 -0.09 0.00 -0.04 -1.26 -2.18 135.00 138.06 1xfn n PRO 68 Ca 0.09 -1.40 0.11 0.00 -0.04 0.00 0.00 63.50 62.26 1xfn n PRO 68 Cb 0.60 -1.46 0.35 0.00 -0.04 0.00 0.00 33.50 32.95 1xfn n PRO 68 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1xfn n THR 70 N 0.52 1.55 -1.56 0.00 -2.24 -1.26 -4.77 114.28 106.52 1xfn n THR 70 Ca 0.17 -0.38 -0.45 0.00 -2.27 0.00 0.00 64.05 61.12 1xfn n THR 70 Cb 0.38 -1.80 -0.04 0.00 -2.10 0.00 0.00 70.33 66.77 1xfn n THR 70 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 1xfn n ASP 71 N -4.00 3.01 -3.64 3.42 2.03 -1.25 -3.27 116.55 112.84 1xfn n ASP 71 Ca -0.46 0.30 -0.04 0.00 0.52 0.00 0.00 54.79 55.12 1xfn n ASP 71 Cb 0.88 -1.47 -0.06 0.00 -0.72 0.00 0.00 41.12 39.75 1xfn n ASP 71 CO 0.00 0.00 0.00 -0.55 -1.92 0.00 0.00 177.20 174.73 1xfn s SER 72 N 7.81 -0.10 0.54 1.67 0.15 -1.26 -4.90 113.70 117.61 1xfn s SER 72 Ca 1.03 0.17 0.27 0.00 0.70 0.00 0.00 55.95 58.11 1xfn s SER 72 Cb -0.48 0.16 1.44 0.00 -1.71 0.00 0.00 66.02 65.42 1xfn s SER 72 CO 0.40 -0.05 1.98 -0.65 1.20 0.00 0.00 173.24 176.12 1xfn h PRO 73 N 2.84 0.00 -0.37 5.44 0.11 -1.93 0.30 132.00 138.39 1xfn h PRO 73 Ca -0.21 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.90 1xfn h PRO 73 Cb 1.19 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.30 1xfn h PRO 73 CO 0.20 0.00 0.00 -0.85 -0.21 0.00 0.00 178.00 177.14 1xfn n GLU 74 N -4.24 1.91 0.00 1.05 0.28 -1.26 -2.68 120.64 115.70 1xfn n GLU 74 Ca 0.10 -1.41 0.00 0.00 -0.16 0.00 0.00 57.16 55.69 1xfn n GLU 74 Cb 0.62 -1.32 0.00 0.00 1.43 0.00 0.00 31.44 32.17 1xfn n GLU 74 CO 0.00 0.00 0.00 0.34 -0.16 0.00 0.00 177.13 177.31 1xfn n PHE 75 N 0.64 -0.19 0.04 -1.84 -0.00 0.10 -4.79 117.46 111.42 1xfn n PHE 75 Ca 0.14 0.00 -0.00 0.00 -0.00 0.00 0.00 57.45 57.58 1xfn n PHE 75 Cb 0.34 0.28 0.29 0.00 -0.00 0.00 0.00 39.48 40.39 1xfn n PHE 75 CO 0.00 0.00 0.00 -0.92 -0.00 0.00 0.00 176.76 175.84 1xfn h TYR 76 N 0.00 0.45 -0.38 -5.13 -0.00 -0.57 -0.54 116.97 110.80 1xfn h TYR 76 Ca 0.00 -0.06 -0.05 0.00 -0.00 0.00 0.00 58.73 58.62 1xfn h TYR 76 Cb 0.00 -0.12 -0.02 0.00 -0.00 0.00 0.00 36.73 36.59 1xfn h TYR 76 CO 0.00 0.54 0.04 0.78 -0.00 0.00 0.00 178.16 179.52 1xfn h GLY 77 N 0.89 0.63 2.00 1.82 0.00 -0.65 0.11 103.07 107.86 1xfn h GLY 77 Ca 0.08 -0.36 -0.15 0.00 0.00 0.00 0.00 47.33 46.89 1xfn h GLY 77 CO 0.03 0.34 -0.72 0.50 0.00 0.00 0.00 176.54 176.69 1xfn h LYS 78 N 0.57 0.00 -0.62 4.80 1.79 -1.16 -0.75 116.57 121.19 1xfn h LYS 78 Ca 0.12 0.00 -0.06 0.00 -2.18 0.00 0.00 60.65 58.54 1xfn h LYS 78 Cb 0.30 0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 30.93 1xfn h LYS 78 CO 0.01 0.72 0.16 0.35 -1.08 0.00 0.00 179.45 179.61 1xfn h PHE 79 N 0.00 1.04 0.00 -1.35 3.57 -0.42 -2.74 116.94 117.04 1xfn h PHE 79 Ca -0.01 -0.12 -0.01 0.00 3.53 0.00 0.00 57.97 61.36 1xfn h PHE 79 Cb 1.43 -0.30 -0.00 0.00 2.79 0.00 0.00 35.95 39.87 1xfn h PHE 79 CO 0.00 0.87 -0.03 0.87 -2.23 0.00 0.00 178.31 177.79 1xfn h LYS 80 N 0.91 0.00 -0.44 1.11 1.79 -0.65 -3.22 116.57 116.08 1xfn h LYS 80 Ca 0.20 0.00 0.04 0.00 -2.18 0.00 0.00 60.65 58.71 1xfn h LYS 80 Cb 0.35 0.00 -0.04 0.00 -1.58 0.00 0.00 32.23 30.96 1xfn h LYS 80 CO 0.00 0.03 0.21 1.49 -1.08 0.00 0.00 179.45 180.10 1xfn h GLU 81 N 0.00 0.41 -0.39 3.15 4.81 -0.81 0.18 114.58 121.93 1xfn h GLU 81 Ca -0.00 -0.02 -0.12 0.00 -0.13 0.00 0.00 59.36 59.08 1xfn h GLU 81 Cb 0.85 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 30.13 1xfn h GLU 81 CO 0.00 0.27 -0.24 0.78 -0.73 0.00 0.00 179.01 179.09 1xfn h GLY 82 N 0.42 0.92 0.83 1.92 0.00 -1.59 -1.67 103.07 103.91 1xfn h GLY 82 Ca 0.20 -0.87 -0.00 0.00 0.00 0.00 0.00 47.33 46.66 1xfn h GLY 82 CO -0.15 0.78 0.02 -2.08 0.00 0.00 0.00 176.54 175.11 1xfn h VAL 83 N 0.66 1.15 -0.30 4.60 2.07 -1.54 -0.02 116.25 122.87 1xfn h VAL 83 Ca 0.08 -0.45 -0.04 0.00 0.82 0.00 0.00 66.70 67.10 1xfn h VAL 83 Cb 0.81 1.37 -0.02 0.00 -1.52 0.00 0.00 31.29 31.93 1xfn h VAL 83 CO 0.07 0.12 -0.00 0.00 0.02 0.00 0.00 177.57 177.78 1xfn h ALA 84 N 0.84 1.44 -3.00 1.67 0.00 -0.65 -3.34 119.26 116.22 1xfn h ALA 84 Ca 0.02 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.74 1xfn h ALA 84 Cb 0.19 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.84 1xfn h ALA 84 CO -0.00 0.40 0.00 0.43 0.00 0.00 0.00 179.25 180.08 1xfn n SER 85 N -4.30 0.00 0.12 0.00 7.64 -0.63 -5.05 113.62 111.40 1xfn n SER 85 Ca 0.01 0.05 0.00 0.00 1.01 0.00 0.00 58.87 59.95 1xfn n SER 85 Cb 0.23 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.43 1xfn n SER 85 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1xfn n GLY 86 N 2.17 -1.44 3.52 0.23 0.00 -0.04 -5.08 105.19 104.55 1xfn n GLY 86 Ca 0.00 0.38 -0.30 0.00 0.00 0.00 0.00 46.02 46.10 1xfn n GLY 86 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xfn s ASN 87 N -2.00 4.07 -0.31 1.61 4.22 -1.17 -4.78 114.94 116.59 1xfn s ASN 87 Ca 0.00 -0.46 -0.05 0.00 -2.14 0.00 0.00 52.86 50.22 1xfn s ASN 87 Cb 0.00 -0.68 0.03 0.00 1.28 0.00 0.00 41.25 41.88 1xfn s ASN 87 CO 0.00 0.20 0.06 -0.22 -2.04 0.00 0.00 177.10 175.10 1xfn s LEU 88 N -1.98 3.99 -0.44 3.54 2.96 -1.26 -4.35 118.68 121.14 1xfn s LEU 88 Ca 0.18 -1.04 0.06 0.00 -0.22 0.00 0.00 54.13 53.12 1xfn s LEU 88 Cb -0.11 -1.81 0.33 0.00 0.50 0.00 0.00 46.19 45.10 1xfn s LEU 88 CO 0.10 -0.26 1.17 -0.46 -1.32 0.00 0.00 176.35 175.58 1xfn n ASN 89 N 4.77 -2.21 -4.71 3.68 0.23 -1.21 0.44 115.26 116.25 1xfn n ASN 89 Ca -0.14 -3.40 -0.32 0.00 -0.53 0.00 0.00 54.58 50.19 1xfn n ASN 89 Cb 0.45 1.75 -0.08 0.00 -2.08 0.00 0.00 39.78 39.82 1xfn n ASN 89 CO 0.00 0.00 0.00 -0.89 -0.93 0.00 0.00 177.26 175.44 1xfn s THR 90 N 0.25 4.28 -0.18 5.53 2.01 -0.78 -4.88 115.64 121.86 1xfn s THR 90 Ca 0.22 -0.60 0.01 0.00 0.31 0.00 0.00 61.69 61.63 1xfn s THR 90 Cb 0.31 -2.93 0.03 0.00 0.01 0.00 0.00 72.50 69.91 1xfn s THR 90 CO -0.06 0.34 -0.15 -0.32 -0.69 0.00 0.00 174.62 173.73 1xfn s MET 91 N -1.68 2.52 0.13 4.92 1.75 -1.26 -0.12 119.30 125.55 1xfn s MET 91 Ca 0.21 -0.81 0.00 0.00 -1.25 0.00 0.00 55.69 53.84 1xfn s MET 91 Cb -0.12 -2.44 -0.04 0.00 2.84 0.00 0.00 34.83 35.07 1xfn s MET 91 CO 0.12 -0.30 0.02 -0.59 -0.65 0.00 0.00 175.02 173.62 1xfn s PHE 92 N 1.35 0.92 -0.16 4.11 -0.12 -0.91 -4.99 117.98 118.18 1xfn s PHE 92 Ca 0.02 -1.12 -0.03 0.00 -0.05 0.00 0.00 56.93 55.75 1xfn s PHE 92 Cb -0.14 -0.53 -0.02 0.00 -0.63 0.00 0.00 43.02 41.69 1xfn s PHE 92 CO -0.11 -0.38 -0.04 -2.00 -0.05 0.00 0.00 175.22 172.64 1xfn s GLU 93 N -3.97 3.63 0.18 1.99 2.12 -1.26 0.50 118.70 121.88 1xfn s GLU 93 Ca 0.21 -0.54 0.02 0.00 0.36 0.00 0.00 54.97 55.01 1xfn s GLU 93 Cb 0.07 -2.90 -0.05 0.00 0.26 0.00 0.00 34.13 31.51 1xfn s GLU 93 CO 0.00 0.20 0.02 -0.47 -0.54 0.00 0.00 175.26 174.47 1xfn s TYR 94 N 0.45 1.22 -0.11 5.30 6.04 0.12 -4.96 117.35 125.41 1xfn s TYR 94 Ca -0.04 -1.05 -0.04 0.00 0.04 0.00 0.00 57.07 55.98 1xfn s TYR 94 Cb -0.14 -0.70 -0.04 0.00 -1.04 0.00 0.00 41.96 40.04 1xfn s TYR 94 CO 0.03 -0.24 0.03 0.99 -1.54 0.00 0.00 175.55 174.82 1xfn s THR 95 N -3.69 4.59 -0.33 4.34 2.01 -1.26 -0.76 115.64 120.54 1xfn s THR 95 Ca 0.25 -0.13 -0.03 0.00 0.31 0.00 0.00 61.69 62.09 1xfn s THR 95 Cb 0.06 -2.97 0.06 0.00 0.01 0.00 0.00 72.50 69.66 1xfn s THR 95 CO 0.05 0.58 0.06 -0.36 -0.69 0.00 0.00 174.62 174.26 1xfn s PHE 96 N -0.64 3.31 -0.04 4.92 0.08 -0.70 -4.93 117.98 119.99 1xfn s PHE 96 Ca 0.11 -1.83 0.00 0.00 0.12 0.00 0.00 56.93 55.33 1xfn s PHE 96 Cb -0.12 -2.34 0.01 0.00 -0.57 0.00 0.00 43.02 40.01 1xfn s PHE 96 CO 0.02 -0.81 0.92 -0.40 -0.10 0.00 0.00 175.22 174.85 1xfn n ASP 97 N 4.67 1.86 -4.17 1.36 3.85 -1.25 -2.27 116.55 120.61 1xfn n ASP 97 Ca -0.11 -1.83 -0.29 0.00 -0.71 0.00 0.00 54.79 51.85 1xfn n ASP 97 Cb 0.43 -0.01 -0.17 0.00 -1.35 0.00 0.00 41.12 40.03 1xfn n ASP 97 CO 0.00 0.00 0.00 -0.47 -1.01 0.00 0.00 177.20 175.72 1xfn s TYR 98 N -0.83 2.18 0.00 2.11 6.14 -1.26 -4.52 117.35 121.17 1xfn s TYR 98 Ca 0.01 -0.82 0.00 0.00 0.64 0.00 0.00 57.07 56.90 1xfn s TYR 98 Cb 0.00 -1.48 0.00 0.00 0.42 0.00 0.00 41.96 40.91 1xfn s TYR 98 CO 0.01 -0.33 0.00 1.04 0.64 0.00 0.00 175.55 176.90 1xfn n GLN 99 N 3.48 -1.02 -3.63 4.97 1.13 -1.26 -4.91 117.38 116.13 1xfn n GLN 99 Ca -0.20 0.26 -0.10 0.00 -1.94 0.00 0.00 57.00 55.02 1xfn n GLN 99 Cb 0.53 -4.13 -0.07 0.00 0.11 0.00 0.00 30.24 26.68 1xfn n GLN 99 CO 0.00 0.00 0.00 1.41 -1.44 0.00 0.00 177.06 177.03 1xfn s MET 100 N -1.11 0.58 0.57 -1.09 1.75 -1.26 -4.50 119.30 114.24 1xfn s MET 100 Ca 0.00 0.65 -0.20 0.00 -1.25 0.00 0.00 55.69 54.89 1xfn s MET 100 Cb 0.00 0.28 -0.04 0.00 2.84 0.00 0.00 34.83 37.91 1xfn s MET 100 CO 0.00 -0.08 1.24 0.95 -0.65 0.00 0.00 175.02 176.48 1xfn s THR 101 N 0.17 2.52 -0.88 10.11 -4.23 -1.26 -3.76 115.64 118.31 1xfn s THR 101 Ca 0.02 0.35 -0.16 0.00 -1.18 0.00 0.00 61.69 60.71 1xfn s THR 101 Cb -0.05 -3.15 -0.24 0.00 1.34 0.00 0.00 72.50 70.40 1xfn s THR 101 CO -0.04 -0.05 2.23 -2.65 -0.54 0.00 0.00 174.62 173.57 1xfn n PRO 102 N -1.37 0.24 -4.19 3.99 -0.02 -1.23 -4.58 135.00 127.85 1xfn n PRO 102 Ca 0.12 -0.41 -0.26 0.00 -2.02 0.00 0.00 63.50 60.93 1xfn n PRO 102 Cb 0.48 -2.24 -0.07 0.00 -0.02 0.00 0.00 33.50 31.65 1xfn n PRO 102 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 1xfn s THR 103 N 6.86 3.85 -0.29 3.45 2.01 -0.96 -4.95 115.64 125.61 1xfn s THR 103 Ca 1.10 -1.38 -0.10 0.00 0.31 0.00 0.00 61.69 61.62 1xfn s THR 103 Cb -0.50 -2.95 -0.03 0.00 0.01 0.00 0.00 72.50 69.04 1xfn s THR 103 CO 0.33 -0.12 0.16 -0.54 -0.69 0.00 0.00 174.62 173.76 1xfn s LYS 104 N -3.00 3.62 0.30 4.92 -0.14 -1.26 -1.73 119.74 122.45 1xfn s LYS 104 Ca 0.28 -0.53 0.09 0.00 -1.36 0.00 0.00 55.97 54.45 1xfn s LYS 104 Cb -0.09 -3.57 -0.06 0.00 -1.68 0.00 0.00 37.83 32.43 1xfn s LYS 104 CO 0.19 -0.30 -0.12 0.14 -0.76 0.00 0.00 175.35 174.51 1xfn s VAL 105 N 1.67 2.10 -0.17 3.17 -7.23 0.06 -3.35 120.40 116.67 1xfn s VAL 105 Ca 0.06 -2.23 -0.04 0.00 -1.81 0.00 0.00 61.98 57.96 1xfn s VAL 105 Cb -0.16 -2.46 -0.03 0.00 0.56 0.00 0.00 36.38 34.29 1xfn s VAL 105 CO 0.08 -0.31 -0.03 -0.75 -0.31 0.00 0.00 175.10 173.78 1xfn s LYS 106 N -3.62 3.65 -0.30 4.82 2.20 0.11 0.12 119.74 126.73 1xfn s LYS 106 Ca 0.30 -0.52 -0.02 0.00 -0.36 0.00 0.00 55.97 55.37 1xfn s LYS 106 Cb 0.01 -2.95 0.04 0.00 -1.51 0.00 0.00 37.83 33.42 1xfn s LYS 106 CO 0.14 0.18 0.00 0.08 -0.36 0.00 0.00 175.35 175.40 1xfn s VAL 107 N 0.52 3.07 -0.26 4.02 1.01 0.18 -0.67 120.40 128.27 1xfn s VAL 107 Ca -0.03 -1.30 -0.09 0.00 0.00 0.00 0.00 61.98 60.57 1xfn s VAL 107 Cb -0.14 -2.74 -0.04 0.00 0.00 0.00 0.00 36.38 33.46 1xfn s VAL 107 CO 0.03 -0.07 0.12 -2.28 0.00 0.00 0.00 175.10 172.90 1xfn s HIS 108 N 1.28 3.14 -0.16 5.22 2.46 0.26 -2.14 115.29 125.36 1xfn s HIS 108 Ca -0.04 -0.19 -0.08 0.00 0.47 0.00 0.00 55.06 55.21 1xfn s HIS 108 Cb -0.19 -2.30 -0.04 0.00 -0.13 0.00 0.00 32.58 29.91 1xfn s HIS 108 CO -0.01 -0.28 0.13 -1.64 -2.47 0.00 0.00 174.74 170.48 1xfn s MET 109 N 1.68 3.79 -0.18 2.88 -1.94 0.83 -0.04 119.30 126.32 1xfn s MET 109 Ca 0.07 -0.18 -0.07 0.00 -1.71 0.00 0.00 55.69 53.80 1xfn s MET 109 Cb -0.15 -3.30 0.08 0.00 2.01 0.00 0.00 34.83 33.47 1xfn s MET 109 CO 0.07 0.55 0.38 0.15 -0.01 0.00 0.00 175.02 176.16 1xfn s LYS 110 N -0.37 0.30 0.19 2.03 1.02 -0.86 -1.87 119.74 120.18 1xfn s LYS 110 Ca 0.12 0.93 -0.30 0.00 0.02 0.00 0.00 55.97 56.74 1xfn s LYS 110 Cb -0.12 0.20 -0.08 0.00 -0.52 0.00 0.00 37.83 37.31 1xfn s LYS 110 CO 0.01 -0.24 0.98 0.21 -0.92 0.00 0.00 175.35 175.40 1xfn s LYS 111 N 2.34 4.75 0.33 1.68 2.20 0.17 0.81 119.74 132.01 1xfn s LYS 111 Ca -0.03 1.53 0.05 0.00 -0.36 0.00 0.00 55.97 57.17 1xfn s LYS 111 Cb -0.11 -3.31 -0.03 0.00 -1.51 0.00 0.00 37.83 32.87 1xfn s LYS 111 CO -0.12 0.32 0.21 0.00 -0.36 0.00 0.00 175.35 175.40 1xfn s ALA 112 N -0.62 2.03 0.00 3.13 0.00 -1.01 -4.87 121.76 120.42 1xfn s ALA 112 Ca 0.45 -1.80 0.00 0.00 0.00 0.00 0.00 51.96 50.60 1xfn s ALA 112 Cb -0.26 1.26 0.00 0.00 0.00 0.00 0.00 23.12 24.12 1xfn s ALA 112 CO 0.32 -0.56 0.00 -0.11 0.00 0.00 0.00 175.76 175.41 1xfn n LEU 113 N -0.64 0.00 -4.23 0.00 7.94 -1.26 -3.24 117.00 115.57 1xfn n LEU 113 Ca 0.03 0.00 -0.32 0.00 -1.11 0.00 0.00 56.01 54.61 1xfn n LEU 113 Cb 0.64 0.00 -0.06 0.00 0.53 0.00 0.00 43.42 44.52 1xfn n LEU 113 CO 0.33 0.00 -0.30 -1.54 -1.11 0.00 0.00 177.39 174.78 1xfn n SER 114 N 0.00 -0.42 0.00 1.96 3.41 -1.26 -0.49 113.62 116.82 1xfn n SER 114 Ca 0.00 -1.16 0.00 0.00 -0.26 0.00 0.00 58.87 57.45 1xfn n SER 114 Cb 0.00 -2.19 0.00 0.00 -0.26 0.00 0.00 64.21 61.76 1xfn n SER 114 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1xfn n GLY 115 N -2.02 0.88 2.53 5.00 0.00 -1.26 -4.68 105.19 105.64 1xfn n GLY 115 Ca -0.20 -0.09 -0.02 0.00 0.00 0.00 0.00 46.02 45.70 1xfn n GLY 115 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1xfn n ASP 116 N 0.17 -6.90 -3.49 1.61 -0.08 0.36 -5.09 116.55 103.13 1xfn n ASP 116 Ca 0.00 0.90 -0.11 0.00 -1.51 0.00 0.00 54.79 54.07 1xfn n ASP 116 Cb 0.00 -4.56 -0.03 0.00 2.34 0.00 0.00 41.12 38.87 1xfn n ASP 116 CO 0.00 0.00 0.00 -0.94 0.12 0.00 0.00 177.20 176.38 1xfn s SER 117 N -1.70 -0.45 0.14 1.67 1.04 -1.00 -4.64 113.70 108.76 1xfn s SER 117 Ca 0.08 0.13 0.04 0.00 0.48 0.00 0.00 55.95 56.67 1xfn s SER 117 Cb -0.02 0.44 -0.04 0.00 0.10 0.00 0.00 66.02 66.50 1xfn s SER 117 CO 0.64 -0.67 0.15 -0.31 0.98 0.00 0.00 173.24 174.02 1xfn s TYR 118 N -2.82 3.21 -0.41 5.02 1.51 0.22 -2.40 117.35 121.68 1xfn s TYR 118 Ca 0.01 0.03 -0.13 0.00 -1.01 0.00 0.00 57.07 55.97 1xfn s TYR 118 Cb -0.01 -1.56 0.04 0.00 -0.11 0.00 0.00 41.96 40.32 1xfn s TYR 118 CO -0.07 0.52 0.28 -1.58 -1.11 0.00 0.00 175.55 173.59 1xfn s TRP 119 N -1.67 3.25 -0.21 2.71 0.52 0.24 -0.52 118.94 123.26 1xfn s TRP 119 Ca 0.31 -0.86 -0.09 0.00 0.02 0.00 0.00 56.10 55.48 1xfn s TRP 119 Cb -0.11 -2.66 -0.04 0.00 -1.15 0.00 0.00 33.47 29.50 1xfn s TRP 119 CO 0.24 -0.67 0.11 0.54 0.02 0.00 0.00 176.95 177.19 1xfn s VAL 120 N 1.61 5.07 -0.14 4.03 0.11 0.16 -2.02 120.40 129.21 1xfn s VAL 120 Ca 0.04 0.07 -0.03 0.00 -2.93 0.00 0.00 61.98 59.13 1xfn s VAL 120 Cb -0.20 -3.33 -0.03 0.00 -1.53 0.00 0.00 36.38 31.29 1xfn s VAL 120 CO 0.08 0.41 -0.03 -0.36 -3.33 0.00 0.00 175.10 171.86 1xfn s PHE 121 N 0.70 3.04 -0.36 1.54 0.40 0.94 -0.46 117.98 123.79 1xfn s PHE 121 Ca 0.06 -0.21 -0.05 0.00 -0.60 0.00 0.00 56.93 56.13 1xfn s PHE 121 Cb -0.13 -1.93 0.07 0.00 0.51 0.00 0.00 43.02 41.54 1xfn s PHE 121 CO 0.01 0.05 0.12 0.14 0.70 0.00 0.00 175.22 176.25 1xfn s VAL 122 N 0.17 3.52 -0.30 -0.44 -7.23 -0.88 -0.57 120.40 114.67 1xfn s VAL 122 Ca -0.01 -1.46 -0.10 0.00 -1.81 0.00 0.00 61.98 58.60 1xfn s VAL 122 Cb -0.14 -3.13 -0.02 0.00 0.56 0.00 0.00 36.38 33.66 1xfn s VAL 122 CO 0.03 -0.33 0.16 -0.75 -0.31 0.00 0.00 175.10 173.89 1xfn s LYS 123 N 1.30 3.53 0.39 4.82 2.20 0.16 -1.69 119.74 130.46 1xfn s LYS 123 Ca 0.00 -0.59 -0.05 0.00 -0.36 0.00 0.00 55.97 54.97 1xfn s LYS 123 Cb -0.21 -3.57 -0.05 0.00 -1.51 0.00 0.00 37.83 32.49 1xfn s LYS 123 CO 0.00 -0.34 0.68 -0.98 -0.36 0.00 0.00 175.35 174.36 1xfn s ARG 124 N 1.66 3.61 0.00 4.03 1.70 -1.26 0.06 118.95 128.74 1xfn s ARG 124 Ca 0.06 0.12 0.18 0.00 -0.47 0.00 0.00 55.73 55.62 1xfn s ARG 124 Cb -0.17 -2.50 1.09 0.00 -0.57 0.00 0.00 34.95 32.80 1xfn s ARG 124 CO 0.07 0.00 1.48 1.33 -1.08 0.00 0.00 175.30 177.11