#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 0.00 -3.22 1.96 0.00 -1.26 -5.16 120.51 112.83 1xfn n ALA 27 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1xfn n ALA 27 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1xfn n ALA 27 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 177.50 179.47 1xfn n PHE 28 N -2.41 0.00 -3.62 0.00 1.16 -1.26 -5.12 117.46 106.21 1xfn n PHE 28 Ca 0.00 0.00 -0.39 0.00 -1.87 0.00 0.00 57.45 55.19 1xfn n PHE 28 Cb 0.00 0.00 -0.11 0.00 -1.61 0.00 0.00 39.48 37.76 1xfn n PHE 28 CO 0.00 0.00 0.00 0.20 -1.87 0.00 0.00 176.76 175.09 1xfn s GLY 29 N -0.90 1.90 -0.44 4.97 0.00 -1.12 -4.64 107.32 107.09 1xfn s GLY 29 Ca 0.00 -1.28 -0.11 0.00 0.00 0.00 0.00 44.72 43.33 1xfn s GLY 29 CO 0.00 0.69 0.31 0.00 0.00 0.00 0.00 173.10 174.10 1xfn s ALA 30 N 1.68 3.39 0.22 3.20 0.00 -1.26 -1.17 121.76 127.81 1xfn s ALA 30 Ca 0.06 -2.20 0.07 0.00 0.00 0.00 0.00 51.96 49.89 1xfn s ALA 30 Cb -0.17 -2.81 -0.04 0.00 0.00 0.00 0.00 23.12 20.11 1xfn s ALA 30 CO 0.08 -1.71 0.12 0.42 0.00 0.00 0.00 175.76 174.67 1xfn s ILE 31 N 1.48 4.17 0.01 0.00 1.01 0.29 -2.21 121.20 125.95 1xfn s ILE 31 Ca 0.04 -1.42 0.04 0.00 0.00 0.00 0.00 60.65 59.31 1xfn s ILE 31 Cb -0.24 -3.19 -0.01 0.00 0.01 0.00 0.00 42.46 39.02 1xfn s ILE 31 CO 0.03 -0.26 -0.13 -1.10 0.00 0.00 0.00 174.94 173.48 1xfn s GLN 32 N -3.49 1.01 0.03 2.79 -0.21 0.88 -0.30 119.66 120.37 1xfn s GLN 32 Ca 0.31 -0.58 -0.01 0.00 0.02 0.00 0.00 55.36 55.11 1xfn s GLN 32 Cb -0.08 -0.99 -0.03 0.00 1.00 0.00 0.00 33.01 32.91 1xfn s GLN 32 CO 0.23 0.26 -0.02 -0.48 -2.12 0.00 0.00 175.29 173.16 1xfn s LEU 33 N -0.62 2.30 0.39 2.90 2.34 -0.86 -1.17 118.68 123.95 1xfn s LEU 33 Ca 0.04 -0.68 0.08 0.00 0.06 0.00 0.00 54.13 53.62 1xfn s LEU 33 Cb -0.06 0.17 -0.01 0.00 -0.56 0.00 0.00 46.19 45.73 1xfn s LEU 33 CO 0.00 -0.42 0.41 1.51 -1.06 0.00 0.00 176.35 176.79 1xfn s ASP 34 N -2.02 5.34 0.62 1.48 -4.77 -0.75 0.50 116.67 117.06 1xfn s ASP 34 Ca -0.07 -0.56 0.29 0.00 -3.30 0.00 0.00 52.55 48.91 1xfn s ASP 34 Cb -0.03 -0.75 1.54 0.00 -1.09 0.00 0.00 42.92 42.60 1xfn s ASP 34 CO -0.04 -0.59 1.92 1.23 0.70 0.00 0.00 175.17 178.39 1xfn h GLY 35 N 0.97 0.00 1.47 2.12 0.00 -1.01 0.90 103.07 107.52 1xfn h GLY 35 Ca -0.42 0.00 -0.29 0.00 0.00 0.00 0.00 47.33 46.61 1xfn h GLY 35 CO 0.54 0.00 -1.29 -1.80 0.00 0.00 0.00 176.54 173.99 1xfn h ASP 36 N 0.00 0.61 0.00 0.19 1.82 -1.94 -3.48 116.42 113.62 1xfn h ASP 36 Ca 0.12 -0.63 0.00 0.00 -0.39 0.00 0.00 57.03 56.13 1xfn h ASP 36 Cb 0.92 -0.20 0.00 0.00 0.68 0.00 0.00 39.33 40.73 1xfn h ASP 36 CO -0.00 1.48 0.00 0.61 -1.61 0.00 0.00 179.24 179.72 1xfn n GLY 37 N 1.52 0.63 3.77 -0.78 0.00 0.31 -4.99 105.19 105.65 1xfn n GLY 37 Ca -0.11 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.54 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 -0.72 6.18 0.11 1.61 0.01 -1.26 0.39 114.94 121.25 1xfn s ASN 38 Ca 0.00 2.23 -0.08 0.00 -0.71 0.00 0.00 52.86 54.30 1xfn s ASN 38 Cb 0.00 -2.59 -0.06 0.00 0.41 0.00 0.00 41.25 39.01 1xfn s ASN 38 CO 0.00 -0.91 0.40 -0.63 -1.51 0.00 0.00 177.10 174.45 1xfn s ILE 39 N -1.62 5.11 0.00 0.60 1.01 0.58 -1.82 121.20 125.06 1xfn s ILE 39 Ca 0.65 0.32 0.00 0.00 0.00 0.00 0.00 60.65 61.62 1xfn s ILE 39 Cb -0.26 -3.63 0.00 0.00 0.01 0.00 0.00 42.46 38.57 1xfn s ILE 39 CO 0.32 0.19 0.00 0.18 0.00 0.00 0.00 174.94 175.63 1xfn n LEU 40 N 0.59 0.00 -4.82 2.97 4.32 -0.32 -3.47 117.00 116.28 1xfn n LEU 40 Ca -0.06 0.00 -0.38 0.00 -0.02 0.00 0.00 56.01 55.55 1xfn n LEU 40 Cb 0.52 0.00 -0.06 0.00 -1.62 0.00 0.00 43.42 42.26 1xfn n LEU 40 CO 0.44 0.00 0.26 -1.10 -1.22 0.00 0.00 177.39 175.78 1xfn s GLN 41 N 0.00 4.15 0.00 3.23 1.11 -1.25 -4.66 119.66 122.25 1xfn s GLN 41 Ca 0.00 0.69 0.00 0.00 0.01 0.00 0.00 55.36 56.06 1xfn s GLN 41 Cb 0.00 -3.17 0.00 0.00 -1.01 0.00 0.00 33.01 28.83 1xfn s GLN 41 CO 0.00 0.60 0.50 0.98 0.01 0.00 0.00 175.29 177.39 1xfn n TYR 42 N 1.52 0.00 -3.50 0.91 -0.00 -1.25 -0.09 117.16 114.75 1xfn n TYR 42 Ca -0.09 -0.13 0.07 0.00 -0.00 0.00 0.00 57.90 57.75 1xfn n TYR 42 Cb 0.51 -0.01 -0.02 0.00 -0.00 0.00 0.00 39.34 39.82 1xfn n TYR 42 CO 0.00 0.00 0.00 -1.71 -0.00 0.00 0.00 176.86 175.15 1xfn n ASN 43 N -0.13 -6.39 -1.18 2.98 2.85 -0.94 -3.78 115.26 108.68 1xfn n ASN 43 Ca 0.00 0.56 0.12 0.00 -0.11 0.00 0.00 54.58 55.15 1xfn n ASN 43 Cb 0.26 -1.57 0.23 0.00 1.24 0.00 0.00 39.78 39.94 1xfn n ASN 43 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1xfn n ALA 44 N -0.85 2.42 -0.05 5.20 0.00 -1.26 -4.43 120.51 121.54 1xfn n ALA 44 Ca 0.00 -1.02 -0.12 0.00 0.00 0.00 0.00 53.44 52.31 1xfn n ALA 44 Cb 0.24 -0.88 -0.11 0.00 0.00 0.00 0.00 19.45 18.70 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 4.52 -0.02 0.00 0.00 0.00 -1.82 -3.23 119.26 118.71 1xfn h ALA 45 Ca 0.00 -0.39 -0.01 0.00 0.00 0.00 0.00 54.91 54.51 1xfn h ALA 45 Cb 0.99 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.79 1xfn h ALA 45 CO 0.00 -0.06 -0.05 0.93 0.00 0.00 0.00 179.25 180.06 1xfn h GLU 46 N -0.92 0.00 0.00 0.00 4.39 -1.78 0.53 114.58 116.80 1xfn h GLU 46 Ca -0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1xfn h GLU 46 Cb 0.78 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.43 1xfn h GLU 46 CO 0.00 0.05 0.00 0.78 -1.16 0.00 0.00 179.01 178.69 1xfn h GLY 47 N 2.35 0.00 0.51 -3.84 0.00 -1.54 -1.81 103.07 98.74 1xfn h GLY 47 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1xfn h GLY 47 CO 0.01 0.00 -1.24 1.34 0.00 0.00 0.00 176.54 176.65 1xfn n ASP 48 N -3.06 0.54 -0.04 0.19 -0.08 0.08 -3.28 116.55 110.90 1xfn n ASP 48 Ca 0.01 -0.09 -0.01 0.00 -1.51 0.00 0.00 54.79 53.19 1xfn n ASP 48 Cb 0.33 1.01 -0.00 0.00 2.34 0.00 0.00 41.12 44.80 1xfn n ASP 48 CO 0.00 0.00 0.00 0.40 0.12 0.00 0.00 177.20 177.72 1xfn h ILE 49 N 0.00 0.00 -0.48 5.18 1.08 -0.90 -3.44 117.51 118.95 1xfn h ILE 49 Ca 0.00 -0.67 -0.25 0.00 -0.39 0.00 0.00 64.86 63.55 1xfn h ILE 49 Cb 0.83 0.00 -0.40 0.00 -3.07 0.00 0.00 36.82 34.18 1xfn h ILE 49 CO 0.00 0.00 -1.13 1.07 -0.69 0.00 0.00 178.15 177.40 1xfn n THR 50 N -3.85 1.25 -3.44 -0.27 5.66 -0.76 -4.98 114.28 107.90 1xfn n THR 50 Ca -0.01 -2.94 -0.25 0.00 -3.05 0.00 0.00 64.05 57.80 1xfn n THR 50 Cb 0.05 1.24 0.03 0.00 -1.55 0.00 0.00 70.33 70.10 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 -0.55 -0.51 3.35 1.09 0.00 -1.21 -4.91 105.19 102.45 1xfn n GLY 51 Ca 0.07 0.16 -0.46 0.00 0.00 0.00 0.00 46.02 45.79 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 -6.13 3.87 0.54 1.61 1.81 -0.76 -4.88 118.95 115.00 1xfn s ARG 52 Ca 0.47 -2.71 -0.20 0.00 -1.72 0.00 0.00 55.73 51.56 1xfn s ARG 52 Cb -0.23 -4.55 -0.05 0.00 -0.45 0.00 0.00 34.95 29.66 1xfn s ARG 52 CO 0.58 -1.34 1.19 -0.51 -0.68 0.00 0.00 175.30 174.55 1xfn s ASP 53 N 1.98 5.63 0.46 0.23 1.01 -1.26 -2.19 116.67 122.53 1xfn s ASP 53 Ca 0.25 2.35 0.17 0.00 0.71 0.00 0.00 52.55 56.03 1xfn s ASP 53 Cb -0.09 -2.60 1.13 0.00 1.01 0.00 0.00 42.92 42.37 1xfn s ASP 53 CO -0.08 -1.29 1.97 -0.65 0.21 0.00 0.00 175.17 175.33 1xfn h PRO 54 N 1.37 0.30 0.00 8.23 0.11 -1.87 -0.62 132.00 139.52 1xfn h PRO 54 Ca -0.50 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.59 1xfn h PRO 54 Cb 1.27 -0.07 0.00 0.00 0.11 0.00 0.00 31.00 32.32 1xfn h PRO 54 CO 0.57 0.20 0.00 0.87 -0.21 0.00 0.00 178.00 179.43 1xfn h LYS 55 N 0.31 0.00 0.00 1.05 1.57 -1.91 -3.11 116.57 114.47 1xfn h LYS 55 Ca 0.29 0.00 -0.13 0.00 -1.87 0.00 0.00 60.65 58.94 1xfn h LYS 55 Cb 0.72 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.01 1xfn h LYS 55 CO -0.07 0.00 -0.60 1.96 -0.57 0.00 0.00 179.45 180.17 1xfn h GLN 56 N 0.00 0.00 -0.36 3.15 1.08 -1.47 -3.31 115.11 114.20 1xfn h GLN 56 Ca 0.00 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 1xfn h GLN 56 Cb 0.61 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.04 1xfn h GLN 56 CO 0.00 0.60 0.00 1.33 -0.95 0.00 0.00 178.83 179.81 1xfn n VAL 57 N -3.33 1.66 -2.93 -0.54 0.24 -1.18 -4.90 118.33 107.36 1xfn n VAL 57 Ca 0.01 -1.39 -0.40 0.00 -2.04 0.00 0.00 64.34 60.52 1xfn n VAL 57 Cb 0.74 0.13 -0.05 0.00 -1.47 0.00 0.00 33.84 33.20 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 -1.88 4.76 0.00 1.34 1.01 -1.24 -2.68 121.20 122.51 1xfn s ILE 58 Ca 0.35 1.71 0.00 0.00 0.00 0.00 0.00 60.65 62.72 1xfn s ILE 58 Cb 0.24 -4.16 0.00 0.00 0.01 0.00 0.00 42.46 38.56 1xfn s ILE 58 CO 0.14 0.32 0.00 0.61 0.00 0.00 0.00 174.94 176.01 1xfn n GLY 59 N 2.53 0.82 3.65 6.18 0.00 -1.23 -4.95 105.19 112.19 1xfn n GLY 59 Ca -0.01 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 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 -0.04 3.67 -0.39 1.61 1.02 -1.09 -4.92 119.74 119.60 1xfn s LYS 60 Ca 0.00 -0.36 -0.26 0.00 0.02 0.00 0.00 55.97 55.37 1xfn s LYS 60 Cb 0.00 -3.07 0.02 0.00 -0.52 0.00 0.00 37.83 34.25 1xfn s LYS 60 CO 0.00 0.41 0.92 1.21 -0.92 0.00 0.00 175.35 176.97 1xfn s ASN 61 N -0.03 6.63 0.14 2.83 3.84 -1.26 -0.31 114.94 126.78 1xfn s ASN 61 Ca 0.05 0.47 -0.19 0.00 0.21 0.00 0.00 52.86 53.40 1xfn s ASN 61 Cb -0.12 -2.46 0.01 0.00 -0.55 0.00 0.00 41.25 38.13 1xfn s ASN 61 CO 0.01 -0.90 1.69 0.15 -2.79 0.00 0.00 177.10 175.26 1xfn h PHE 62 N 8.63 -0.16 0.00 0.43 3.04 -0.37 0.29 116.94 128.79 1xfn h PHE 62 Ca -0.23 0.02 0.00 0.00 3.98 0.00 0.00 57.97 61.74 1xfn h PHE 62 Cb 1.08 0.11 0.00 0.00 2.56 0.00 0.00 35.95 39.70 1xfn h PHE 62 CO 0.84 -0.13 0.00 1.19 -2.02 0.00 0.00 178.31 178.20 1xfn n PHE 63 N -5.24 0.00 0.00 0.41 3.01 -1.25 -1.91 117.46 112.47 1xfn n PHE 63 Ca -0.01 -0.10 0.00 0.00 1.01 0.00 0.00 57.45 58.35 1xfn n PHE 63 Cb 0.16 -0.13 0.00 0.00 -0.01 0.00 0.00 39.48 39.51 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 0.10 0.00 0.00 -1.08 4.81 -0.97 -4.38 118.16 116.64 1xfn n LYS 64 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 1xfn n LYS 64 Cb 0.30 -0.01 0.00 0.00 0.02 0.00 0.00 35.03 35.34 1xfn n LYS 64 CO 0.00 0.00 0.00 -3.47 1.17 0.00 0.00 177.40 175.10 1xfn n ASP 65 N -2.47 0.00 -0.71 3.14 2.03 0.97 -4.52 116.55 114.99 1xfn n ASP 65 Ca 0.00 0.10 0.03 0.00 0.52 0.00 0.00 54.79 55.44 1xfn n ASP 65 Cb 0.00 -0.16 0.12 0.00 -0.72 0.00 0.00 41.12 40.35 1xfn n ASP 65 CO 0.00 0.00 0.00 0.52 -1.92 0.00 0.00 177.20 175.80 1xfn n VAL 66 N -1.29 0.62 -3.05 5.18 0.31 -1.24 -4.56 118.33 114.30 1xfn n VAL 66 Ca 0.00 -0.38 0.04 0.00 -0.01 0.00 0.00 64.34 63.99 1xfn n VAL 66 Cb 0.00 -0.18 0.00 0.00 -0.91 0.00 0.00 33.84 32.75 1xfn n VAL 66 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1xfn s ALA 67 N -1.61 -3.74 -1.05 3.52 0.00 -0.81 -5.00 121.76 113.07 1xfn s ALA 67 Ca 0.16 1.17 0.25 0.00 0.00 0.00 0.00 51.96 53.55 1xfn s ALA 67 Cb 0.11 -2.83 0.52 0.00 0.00 0.00 0.00 23.12 20.92 1xfn s ALA 67 CO 0.07 -2.18 1.43 -0.35 0.00 0.00 0.00 175.76 174.73 1xfn n PRO 68 N 4.68 0.05 0.00 0.00 -0.05 -1.26 -2.46 135.00 135.96 1xfn n PRO 68 Ca 0.08 -0.03 0.14 0.00 -0.05 0.00 0.00 63.50 63.64 1xfn n PRO 68 Cb 0.59 -1.50 0.66 0.00 -0.05 0.00 0.00 33.50 33.20 1xfn n PRO 68 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 175.50 175.45 1xfn n THR 70 N -0.92 1.52 -1.99 0.00 -2.24 -1.26 -4.68 114.28 104.71 1xfn n THR 70 Ca 0.16 -0.62 -0.27 0.00 -2.27 0.00 0.00 64.05 61.05 1xfn n THR 70 Cb 0.26 -1.35 -0.05 0.00 -2.10 0.00 0.00 70.33 67.09 1xfn n THR 70 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1xfn s ASP 71 N -6.48 5.02 0.11 3.42 2.15 -1.26 -3.31 116.67 116.32 1xfn s ASP 71 Ca -0.30 -0.47 -0.12 0.00 0.43 0.00 0.00 52.55 52.09 1xfn s ASP 71 Cb 0.08 -2.55 0.02 0.00 -0.30 0.00 0.00 42.92 40.16 1xfn s ASP 71 CO 0.65 -2.82 0.29 -0.94 -0.17 0.00 0.00 175.17 172.19 1xfn s SER 72 N 8.38 -0.05 0.22 -0.34 1.04 -1.26 -4.92 113.70 116.76 1xfn s SER 72 Ca 0.72 -0.50 -0.08 0.00 0.48 0.00 0.00 55.95 56.58 1xfn s SER 72 Cb -0.08 0.41 0.29 0.00 0.10 0.00 0.00 66.02 66.74 1xfn s SER 72 CO 0.03 -0.79 1.80 -0.65 0.98 0.00 0.00 173.24 174.60 1xfn h PRO 73 N 2.56 0.65 0.00 4.02 0.11 -1.94 0.22 132.00 137.62 1xfn h PRO 73 Ca -0.34 -0.04 -0.12 0.00 0.11 0.00 0.00 66.00 65.62 1xfn h PRO 73 Cb 1.23 -0.15 -0.02 0.00 0.11 0.00 0.00 31.00 32.17 1xfn h PRO 73 CO 0.51 0.43 -0.56 1.05 -0.21 0.00 0.00 178.00 179.23 1xfn h GLU 74 N 0.67 0.00 0.00 1.05 9.09 -1.95 -3.01 114.58 120.42 1xfn h GLU 74 Ca 0.33 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.74 1xfn h GLU 74 Cb 0.27 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.37 1xfn h GLU 74 CO -0.22 0.56 -0.15 0.34 0.05 0.00 0.00 179.01 179.58 1xfn n PHE 75 N -3.30 0.00 -0.23 2.06 -0.00 -1.11 -4.29 117.46 110.58 1xfn n PHE 75 Ca 0.01 0.00 -0.06 0.00 -0.00 0.00 0.00 57.45 57.40 1xfn n PHE 75 Cb 0.73 -0.08 0.08 0.00 -0.00 0.00 0.00 39.48 40.21 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 -0.15 1.13 -0.89 -5.13 5.03 -0.75 -1.46 116.97 114.75 1xfn h TYR 76 Ca 0.00 -0.12 0.01 0.00 2.58 0.00 0.00 58.73 61.20 1xfn h TYR 76 Cb 0.15 -0.32 -0.05 0.00 1.55 0.00 0.00 36.73 38.06 1xfn h TYR 76 CO -0.07 0.91 0.59 0.78 -1.32 0.00 0.00 178.16 179.05 1xfn h GLY 77 N 1.08 1.26 1.82 1.82 0.00 -0.58 -0.80 103.07 107.67 1xfn h GLY 77 Ca 0.22 -0.46 -0.16 0.00 0.00 0.00 0.00 47.33 46.93 1xfn h GLY 77 CO -0.00 0.45 -0.70 0.50 0.00 0.00 0.00 176.54 176.79 1xfn h LYS 78 N 1.20 0.18 -0.49 4.80 1.79 -1.46 -2.50 116.57 120.09 1xfn h LYS 78 Ca 0.33 -0.15 0.04 0.00 -2.18 0.00 0.00 60.65 58.69 1xfn h LYS 78 Cb -0.12 0.03 -0.04 0.00 -1.58 0.00 0.00 32.23 30.52 1xfn h LYS 78 CO -0.08 0.80 0.25 0.35 -1.08 0.00 0.00 179.45 179.70 1xfn h PHE 79 N 0.12 0.47 0.00 -1.35 3.57 -0.71 -2.67 116.94 116.36 1xfn h PHE 79 Ca -0.02 0.02 -0.02 0.00 3.53 0.00 0.00 57.97 61.49 1xfn h PHE 79 Cb 1.24 -0.14 -0.00 0.00 2.79 0.00 0.00 35.95 39.84 1xfn h PHE 79 CO 0.02 0.24 -0.07 0.87 -2.23 0.00 0.00 178.31 177.13 1xfn h LYS 80 N 0.50 0.00 -0.15 1.11 1.79 -0.85 -2.88 116.57 116.09 1xfn h LYS 80 Ca 0.21 0.00 -0.13 0.00 -2.18 0.00 0.00 60.65 58.55 1xfn h LYS 80 Cb 0.11 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 30.75 1xfn h LYS 80 CO -0.14 0.07 -0.47 0.93 -1.08 0.00 0.00 179.45 178.77 1xfn h GLU 81 N 0.00 0.37 -0.07 3.15 5.08 -1.09 0.13 114.58 122.15 1xfn h GLU 81 Ca -0.00 -0.20 -0.14 0.00 -1.00 0.00 0.00 59.36 58.02 1xfn h GLU 81 Cb 0.62 0.01 0.01 0.00 0.50 0.00 0.00 28.75 29.89 1xfn h GLU 81 CO 0.01 0.76 -0.50 0.78 -1.00 0.00 0.00 179.01 179.06 1xfn h GLY 82 N 1.21 0.52 0.63 -3.84 0.00 -1.53 -3.04 103.07 97.01 1xfn h GLY 82 Ca 0.02 -0.76 0.01 0.00 0.00 0.00 0.00 47.33 46.59 1xfn h GLY 82 CO 0.08 0.68 -0.29 -2.08 0.00 0.00 0.00 176.54 174.93 1xfn h VAL 83 N 0.02 0.38 -0.54 4.60 2.07 -1.42 -1.41 116.25 119.95 1xfn h VAL 83 Ca -0.04 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.53 1xfn h VAL 83 Cb 1.16 0.38 -0.05 0.00 -1.52 0.00 0.00 31.29 31.27 1xfn h VAL 83 CO 0.10 0.00 0.28 0.00 0.02 0.00 0.00 177.57 177.97 1xfn h ALA 84 N 0.03 0.70 -0.30 1.67 0.00 -1.06 -3.29 119.26 117.02 1xfn h ALA 84 Ca -0.00 0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.93 1xfn h ALA 84 Cb 0.55 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.26 1xfn h ALA 84 CO -0.09 -0.06 0.00 0.43 0.00 0.00 0.00 179.25 179.53 1xfn n SER 85 N -4.86 0.00 0.00 0.00 7.64 -1.15 -5.05 113.62 110.20 1xfn n SER 85 Ca 0.05 0.61 0.00 0.00 1.01 0.00 0.00 58.87 60.55 1xfn n SER 85 Cb 0.14 -0.45 0.00 0.00 -1.01 0.00 0.00 64.21 62.89 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 1.08 -2.15 3.88 0.23 0.00 -0.53 -5.11 105.19 102.58 1xfn n GLY 86 Ca 0.00 0.67 -0.32 0.00 0.00 0.00 0.00 46.02 46.37 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 1.81 6.60 -0.17 1.61 6.03 -1.22 -4.60 114.94 125.00 1xfn s ASN 87 Ca 0.00 0.82 0.01 0.00 -1.03 0.00 0.00 52.86 52.66 1xfn s ASN 87 Cb 0.00 -2.19 0.02 0.00 -3.03 0.00 0.00 41.25 36.05 1xfn s ASN 87 CO 0.00 -0.02 -0.19 -0.22 -2.03 0.00 0.00 177.10 174.64 1xfn s LEU 88 N -2.69 2.02 -0.29 3.54 0.20 -1.26 -4.44 118.68 115.76 1xfn s LEU 88 Ca 0.44 -0.60 -0.12 0.00 0.69 0.00 0.00 54.13 54.54 1xfn s LEU 88 Cb -0.12 -1.40 0.11 0.00 -0.43 0.00 0.00 46.19 44.35 1xfn s LEU 88 CO 0.22 -0.00 0.65 0.54 -0.29 0.00 0.00 176.35 177.46 1xfn s ASN 89 N 1.28 -1.05 0.05 3.68 2.20 -1.24 0.14 114.94 120.00 1xfn s ASN 89 Ca 0.04 1.53 -0.27 0.00 -0.94 0.00 0.00 52.86 53.22 1xfn s ASN 89 Cb -0.13 1.98 0.09 0.00 -2.00 0.00 0.00 41.25 41.19 1xfn s ASN 89 CO -0.11 -0.23 0.79 0.28 -2.94 0.00 0.00 177.10 174.89 1xfn s THR 90 N 2.49 0.00 -0.23 0.54 -1.32 0.61 -4.98 115.64 112.75 1xfn s THR 90 Ca -0.07 0.00 -0.02 0.00 -1.21 0.00 0.00 61.69 60.39 1xfn s THR 90 Cb -0.10 -1.00 0.07 0.00 -1.51 0.00 0.00 72.50 69.96 1xfn s THR 90 CO -0.19 0.00 0.03 -0.32 -2.21 0.00 0.00 174.62 171.93 1xfn s MET 91 N -3.22 0.87 0.22 7.08 0.00 -1.26 -0.23 119.30 122.76 1xfn s MET 91 Ca 0.03 -0.69 0.11 0.00 0.00 0.00 0.00 55.69 55.15 1xfn s MET 91 Cb -0.01 -2.19 -0.05 0.00 0.00 0.00 0.00 34.83 32.59 1xfn s MET 91 CO -0.10 -0.71 -0.22 0.12 0.00 0.00 0.00 175.02 174.11 1xfn s PHE 92 N 1.71 2.28 -0.21 4.11 2.19 -0.22 -4.91 117.98 122.92 1xfn s PHE 92 Ca 0.00 -0.35 -0.03 0.00 0.33 0.00 0.00 56.93 56.88 1xfn s PHE 92 Cb -0.17 -1.08 -0.00 0.00 -1.31 0.00 0.00 43.02 40.45 1xfn s PHE 92 CO -0.11 0.57 -0.07 -1.83 1.83 0.00 0.00 175.22 175.60 1xfn s GLU 93 N -2.96 3.31 0.15 10.12 -1.05 -1.26 0.56 118.70 127.57 1xfn s GLU 93 Ca 0.24 -0.66 -0.00 0.00 -0.15 0.00 0.00 54.97 54.39 1xfn s GLU 93 Cb -0.07 -2.93 -0.04 0.00 -0.44 0.00 0.00 34.13 30.65 1xfn s GLU 93 CO 0.11 -0.19 0.05 -0.47 0.95 0.00 0.00 175.26 175.71 1xfn s TYR 94 N 1.43 1.00 0.16 4.83 6.14 -0.22 -4.94 117.35 125.75 1xfn s TYR 94 Ca 0.05 -1.20 0.04 0.00 0.64 0.00 0.00 57.07 56.61 1xfn s TYR 94 Cb -0.14 -0.56 -0.04 0.00 0.42 0.00 0.00 41.96 41.65 1xfn s TYR 94 CO -0.05 -0.45 0.17 0.95 0.64 0.00 0.00 175.55 176.81 1xfn s THR 95 N -3.96 4.70 -0.32 4.34 -4.23 -1.26 -0.54 115.64 114.37 1xfn s THR 95 Ca 0.26 -0.98 0.03 0.00 -1.18 0.00 0.00 61.69 59.82 1xfn s THR 95 Cb 0.07 -3.40 0.09 0.00 1.34 0.00 0.00 72.50 70.60 1xfn s THR 95 CO 0.04 -0.10 0.01 -0.36 -0.54 0.00 0.00 174.62 173.67 1xfn s PHE 96 N -1.75 3.60 -0.08 3.99 0.08 -0.36 -4.93 117.98 118.54 1xfn s PHE 96 Ca 0.32 -2.74 0.11 0.00 0.12 0.00 0.00 56.93 54.74 1xfn s PHE 96 Cb -0.10 -2.64 0.19 0.00 -0.57 0.00 0.00 43.02 39.89 1xfn s PHE 96 CO 0.25 -0.93 1.10 -0.40 -0.10 0.00 0.00 175.22 175.14 1xfn n ASP 97 N 4.34 1.35 -0.20 1.36 5.68 -1.26 -2.82 116.55 124.99 1xfn n ASP 97 Ca -0.02 -2.66 -0.06 0.00 -0.50 0.00 0.00 54.79 51.55 1xfn n ASP 97 Cb 0.42 -0.34 0.04 0.00 -1.14 0.00 0.00 41.12 40.10 1xfn n ASP 97 CO 0.00 0.00 0.00 0.10 -1.33 0.00 0.00 177.20 175.97 1xfn h TYR 98 N 0.09 0.72 0.00 2.11 -0.00 -1.92 -3.42 116.97 114.55 1xfn h TYR 98 Ca -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 58.73 58.74 1xfn h TYR 98 Cb 1.19 -0.24 0.00 0.00 -0.00 0.00 0.00 36.73 37.68 1xfn h TYR 98 CO 0.08 0.45 0.00 1.04 -0.00 0.00 0.00 178.16 179.73 1xfn n GLN 99 N -4.69 0.00 -2.16 0.10 6.02 -1.26 -4.99 117.38 110.39 1xfn n GLN 99 Ca 0.04 0.00 -0.34 0.00 -0.01 0.00 0.00 57.00 56.69 1xfn n GLN 99 Cb 0.03 -0.21 0.01 0.00 1.02 0.00 0.00 30.24 31.09 1xfn n GLN 99 CO 0.00 0.00 0.00 1.41 -1.01 0.00 0.00 177.06 177.46 1xfn s MET 100 N -1.48 3.30 0.60 -1.09 1.75 -1.26 -5.00 119.30 116.12 1xfn s MET 100 Ca 0.00 1.46 -0.18 0.00 -1.25 0.00 0.00 55.69 55.72 1xfn s MET 100 Cb 0.00 -2.01 -0.06 0.00 2.84 0.00 0.00 34.83 35.60 1xfn s MET 100 CO 0.00 -0.86 0.86 0.25 -0.65 0.00 0.00 175.02 174.62 1xfn n THR 101 N -1.60 3.39 -1.57 10.11 -2.24 -1.26 -4.07 114.28 117.03 1xfn n THR 101 Ca 0.10 -0.50 -0.14 0.00 -2.27 0.00 0.00 64.05 61.25 1xfn n THR 101 Cb 0.52 -1.03 -0.12 0.00 -2.10 0.00 0.00 70.33 67.60 1xfn n THR 101 CO 0.00 0.00 0.00 -0.81 -0.57 0.00 0.00 175.07 173.69 1xfn n PRO 102 N -0.81 0.11 -2.32 -0.78 -0.04 -1.25 -4.52 135.00 125.39 1xfn n PRO 102 Ca 0.13 -1.65 -0.34 0.00 -0.04 0.00 0.00 63.50 61.61 1xfn n PRO 102 Cb 0.47 -3.91 -0.01 0.00 -0.04 0.00 0.00 33.50 30.01 1xfn n PRO 102 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 1xfn s THR 103 N 17.23 3.72 -0.25 0.52 -4.23 -1.13 -4.77 115.64 126.74 1xfn s THR 103 Ca 0.82 0.97 -0.08 0.00 -1.18 0.00 0.00 61.69 62.22 1xfn s THR 103 Cb -0.05 -3.40 -0.03 0.00 1.34 0.00 0.00 72.50 70.35 1xfn s THR 103 CO 0.18 -0.33 0.09 -0.54 -0.54 0.00 0.00 174.62 173.49 1xfn s LYS 104 N -3.55 3.75 0.30 3.99 1.02 -1.26 -1.23 119.74 122.76 1xfn s LYS 104 Ca 0.67 -0.43 0.11 0.00 0.02 0.00 0.00 55.97 56.33 1xfn s LYS 104 Cb -0.17 -3.38 -0.05 0.00 -0.52 0.00 0.00 37.83 33.71 1xfn s LYS 104 CO 0.27 -0.13 -0.10 0.14 -0.92 0.00 0.00 175.35 174.61 1xfn s VAL 105 N 1.50 2.73 -0.25 3.17 -7.23 0.30 -0.21 120.40 120.41 1xfn s VAL 105 Ca 0.06 -2.17 -0.01 0.00 -1.81 0.00 0.00 61.98 58.05 1xfn s VAL 105 Cb -0.15 -2.58 0.03 0.00 0.56 0.00 0.00 36.38 34.25 1xfn s VAL 105 CO 0.05 -0.33 -0.07 -0.75 -0.31 0.00 0.00 175.10 173.69 1xfn s LYS 106 N -3.60 2.69 -0.05 4.82 2.20 0.12 -1.05 119.74 124.86 1xfn s LYS 106 Ca 0.32 -1.07 -0.01 0.00 -0.36 0.00 0.00 55.97 54.85 1xfn s LYS 106 Cb -0.04 -2.97 -0.04 0.00 -1.51 0.00 0.00 37.83 33.28 1xfn s LYS 106 CO 0.17 -0.45 0.03 0.54 -0.36 0.00 0.00 175.35 175.28 1xfn s VAL 107 N 1.28 4.42 -0.29 4.02 0.11 0.19 -2.82 120.40 127.32 1xfn s VAL 107 Ca -0.02 -0.35 -0.01 0.00 -2.93 0.00 0.00 61.98 58.67 1xfn s VAL 107 Cb -0.17 -2.93 0.05 0.00 -1.53 0.00 0.00 36.38 31.79 1xfn s VAL 107 CO -0.05 0.49 -0.02 -2.28 -3.33 0.00 0.00 175.10 169.91 1xfn s HIS 108 N -1.01 3.23 -0.18 1.54 2.46 0.18 -1.06 115.29 120.44 1xfn s HIS 108 Ca 0.17 -1.86 -0.08 0.00 0.47 0.00 0.00 55.06 53.76 1xfn s HIS 108 Cb -0.12 -2.08 -0.04 0.00 -0.13 0.00 0.00 32.58 30.21 1xfn s HIS 108 CO 0.07 -0.80 0.10 1.41 -2.47 0.00 0.00 174.74 173.05 1xfn s MET 109 N 1.25 4.03 -0.20 2.88 0.00 0.68 -1.06 119.30 126.88 1xfn s MET 109 Ca -0.05 -0.27 -0.22 0.00 0.00 0.00 0.00 55.69 55.15 1xfn s MET 109 Cb -0.19 -3.30 0.06 0.00 0.00 0.00 0.00 34.83 31.40 1xfn s MET 109 CO -0.02 0.33 0.60 -1.59 0.00 0.00 0.00 175.02 174.33 1xfn s LYS 110 N 0.25 0.74 -0.29 4.11 -2.85 -1.00 -0.28 119.74 120.42 1xfn s LYS 110 Ca 0.06 0.73 -0.26 0.00 -1.00 0.00 0.00 55.97 55.50 1xfn s LYS 110 Cb -0.12 0.36 0.01 0.00 -2.06 0.00 0.00 37.83 36.02 1xfn s LYS 110 CO -0.01 -0.12 0.91 0.21 0.10 0.00 0.00 175.35 176.45 1xfn s LYS 111 N 0.08 4.06 -0.30 1.78 2.20 0.12 0.82 119.74 128.50 1xfn s LYS 111 Ca -0.02 0.87 -0.15 0.00 -0.36 0.00 0.00 55.97 56.31 1xfn s LYS 111 Cb -0.04 -3.71 0.18 0.00 -1.51 0.00 0.00 37.83 32.75 1xfn s LYS 111 CO 0.02 -0.72 1.13 0.00 -0.36 0.00 0.00 175.35 175.43 1xfn s ALA 112 N 3.18 -3.74 0.00 3.13 0.00 -0.94 -4.91 121.76 118.48 1xfn s ALA 112 Ca 0.38 1.35 0.00 0.00 0.00 0.00 0.00 51.96 53.69 1xfn s ALA 112 Cb -0.14 -2.60 0.00 0.00 0.00 0.00 0.00 23.12 20.38 1xfn s ALA 112 CO 0.12 -1.56 0.00 -0.11 0.00 0.00 0.00 175.76 174.21 1xfn n LEU 113 N 5.44 0.00 -0.87 0.00 7.94 -1.21 -4.38 117.00 123.91 1xfn n LEU 113 Ca -0.06 0.00 0.02 0.00 -1.11 0.00 0.00 56.01 54.86 1xfn n LEU 113 Cb 0.55 0.00 0.12 0.00 0.53 0.00 0.00 43.42 44.61 1xfn n LEU 113 CO -0.14 0.00 0.44 -1.20 -1.11 0.00 0.00 177.39 175.39 1xfn n SER 114 N 0.00 2.31 0.00 1.96 7.64 -1.26 -4.88 113.62 119.38 1xfn n SER 114 Ca 0.00 -2.25 0.00 0.00 1.01 0.00 0.00 58.87 57.63 1xfn n SER 114 Cb 0.00 -0.53 0.00 0.00 -1.01 0.00 0.00 64.21 62.67 1xfn n SER 114 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1xfn n GLY 115 N 0.23 1.94 1.83 0.23 0.00 -1.26 -4.65 105.19 103.51 1xfn n GLY 115 Ca 0.08 -0.24 -0.17 0.00 0.00 0.00 0.00 46.02 45.69 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 3.27 3.87 -3.79 1.61 -0.08 -1.26 -4.65 116.55 115.51 1xfn n ASP 116 Ca 0.00 -3.08 -0.13 0.00 -1.51 0.00 0.00 54.79 50.07 1xfn n ASP 116 Cb 0.00 -0.76 -0.11 0.00 2.34 0.00 0.00 41.12 42.59 1xfn n ASP 116 CO 0.00 0.00 0.00 -0.55 0.12 0.00 0.00 177.20 176.77 1xfn s SER 117 N -0.51 -0.22 0.34 1.67 0.15 -1.26 -0.30 113.70 113.58 1xfn s SER 117 Ca 0.38 0.38 0.10 0.00 0.70 0.00 0.00 55.95 57.50 1xfn s SER 117 Cb 0.32 0.45 -0.06 0.00 -1.71 0.00 0.00 66.02 65.02 1xfn s SER 117 CO 0.06 -0.16 -0.10 -0.31 1.20 0.00 0.00 173.24 173.94 1xfn s TYR 118 N -0.20 2.40 -0.41 3.44 1.51 0.18 -2.21 117.35 122.06 1xfn s TYR 118 Ca -0.03 -0.50 -0.13 0.00 -1.01 0.00 0.00 57.07 55.40 1xfn s TYR 118 Cb -0.03 -1.37 0.04 0.00 -0.11 0.00 0.00 41.96 40.49 1xfn s TYR 118 CO 0.01 0.59 0.28 -1.58 -1.11 0.00 0.00 175.55 173.74 1xfn s TRP 119 N -2.61 3.25 -0.41 2.71 0.52 0.24 -2.04 118.94 120.61 1xfn s TRP 119 Ca 0.32 -0.90 -0.14 0.00 0.02 0.00 0.00 56.10 55.40 1xfn s TRP 119 Cb 0.02 -2.70 0.03 0.00 -1.15 0.00 0.00 33.47 29.67 1xfn s TRP 119 CO 0.16 -0.69 0.29 0.54 0.02 0.00 0.00 176.95 177.27 1xfn s VAL 120 N 1.60 5.05 -0.23 4.03 0.11 0.59 -2.37 120.40 129.18 1xfn s VAL 120 Ca 0.03 -0.78 -0.09 0.00 -2.93 0.00 0.00 61.98 58.21 1xfn s VAL 120 Cb -0.21 -3.85 -0.04 0.00 -1.53 0.00 0.00 36.38 30.75 1xfn s VAL 120 CO 0.07 -0.33 0.12 -0.36 -3.33 0.00 0.00 175.10 171.27 1xfn s PHE 121 N 1.64 3.23 -0.18 1.54 0.40 -0.22 -0.55 117.98 123.84 1xfn s PHE 121 Ca 0.04 0.03 -0.02 0.00 -0.60 0.00 0.00 56.93 56.38 1xfn s PHE 121 Cb -0.20 -2.23 -0.01 0.00 0.51 0.00 0.00 43.02 41.10 1xfn s PHE 121 CO 0.09 -0.04 -0.09 0.08 0.70 0.00 0.00 175.22 175.95 1xfn s VAL 122 N 1.11 3.13 -0.02 -0.44 1.01 -0.32 -0.65 120.40 124.22 1xfn s VAL 122 Ca 0.06 -0.60 0.01 0.00 0.00 0.00 0.00 61.98 61.45 1xfn s VAL 122 Cb -0.14 -2.37 0.01 0.00 0.00 0.00 0.00 36.38 33.88 1xfn s VAL 122 CO 0.04 0.48 -0.02 -1.59 0.00 0.00 0.00 175.10 174.01 1xfn s LYS 123 N 1.01 0.33 0.38 2.72 -2.85 -1.13 -2.77 119.74 117.43 1xfn s LYS 123 Ca -0.01 -0.04 -0.24 0.00 -1.00 0.00 0.00 55.97 54.68 1xfn s LYS 123 Cb -0.15 -0.40 -0.10 0.00 -2.06 0.00 0.00 37.83 35.12 1xfn s LYS 123 CO -0.01 -0.03 0.99 0.50 0.10 0.00 0.00 175.35 176.90 1xfn s ARG 124 N 0.46 4.33 0.00 1.78 3.52 -1.26 0.10 118.95 127.88 1xfn s ARG 124 Ca -0.05 1.36 0.05 0.00 -0.13 0.00 0.00 55.73 56.96 1xfn s ARG 124 Cb -0.08 -2.57 0.04 0.00 -1.56 0.00 0.00 34.95 30.78 1xfn s ARG 124 CO -0.01 0.04 0.65 1.33 -0.81 0.00 0.00 175.30 176.50