#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 1.58 -3.54 -1.18 0.00 -1.26 -5.08 120.51 111.03 1xfn n ALA 27 Ca 0.00 -0.87 -0.10 0.00 0.00 0.00 0.00 53.44 52.47 1xfn n ALA 27 Cb 0.00 0.20 -0.02 0.00 0.00 0.00 0.00 19.45 19.63 1xfn n ALA 27 CO 0.00 0.00 0.00 -0.59 0.00 0.00 0.00 177.50 176.91 1xfn s PHE 28 N -2.40 -0.41 -0.26 0.00 -0.12 -1.26 -4.92 117.98 108.61 1xfn s PHE 28 Ca -0.30 0.16 -0.09 0.00 -0.05 0.00 0.00 56.93 56.65 1xfn s PHE 28 Cb 0.11 0.59 -0.04 0.00 -0.63 0.00 0.00 43.02 43.06 1xfn s PHE 28 CO 0.39 -0.85 0.12 0.20 -0.05 0.00 0.00 175.22 175.03 1xfn s GLY 29 N -2.74 1.83 -0.46 1.99 0.00 0.16 -4.69 107.32 103.41 1xfn s GLY 29 Ca 0.04 -1.13 -0.12 0.00 0.00 0.00 0.00 44.72 43.51 1xfn s GLY 29 CO -0.07 0.59 0.35 0.00 0.00 0.00 0.00 173.10 173.96 1xfn s ALA 30 N 1.67 3.44 0.25 3.20 0.00 -1.26 0.43 121.76 129.50 1xfn s ALA 30 Ca 0.07 -2.25 0.08 0.00 0.00 0.00 0.00 51.96 49.86 1xfn s ALA 30 Cb -0.16 -2.89 -0.04 0.00 0.00 0.00 0.00 23.12 20.03 1xfn s ALA 30 CO 0.07 -1.76 0.13 0.42 0.00 0.00 0.00 175.76 174.61 1xfn s ILE 31 N 1.51 4.12 -0.03 0.00 1.01 0.11 -2.53 121.20 125.39 1xfn s ILE 31 Ca 0.04 -1.56 0.02 0.00 0.00 0.00 0.00 60.65 59.15 1xfn s ILE 31 Cb -0.25 -3.22 0.01 0.00 0.01 0.00 0.00 42.46 39.02 1xfn s ILE 31 CO 0.03 -0.35 -0.07 -1.58 0.00 0.00 0.00 174.94 172.97 1xfn s GLN 32 N -3.76 0.86 0.10 2.79 0.74 -0.79 -0.03 119.66 119.57 1xfn s GLN 32 Ca 0.32 -0.22 -0.06 0.00 0.05 0.00 0.00 55.36 55.45 1xfn s GLN 32 Cb -0.07 -0.82 -0.02 0.00 1.10 0.00 0.00 33.01 33.20 1xfn s GLN 32 CO 0.23 0.04 0.15 -0.48 -0.55 0.00 0.00 175.29 174.69 1xfn s LEU 33 N 0.40 1.56 0.40 3.68 2.34 -0.29 -0.81 118.68 125.97 1xfn s LEU 33 Ca -0.06 -0.84 0.08 0.00 0.06 0.00 0.00 54.13 53.37 1xfn s LEU 33 Cb -0.10 0.82 -0.01 0.00 -0.56 0.00 0.00 46.19 46.34 1xfn s LEU 33 CO 0.00 -0.74 0.44 1.51 -1.06 0.00 0.00 176.35 176.50 1xfn s ASP 34 N -2.92 5.35 0.57 1.48 1.47 0.04 0.71 116.67 123.37 1xfn s ASP 34 Ca 0.11 -0.56 0.29 0.00 1.18 0.00 0.00 52.55 53.56 1xfn s ASP 34 Cb 0.05 -0.69 1.47 0.00 -0.34 0.00 0.00 42.92 43.41 1xfn s ASP 34 CO -0.07 -0.64 1.92 1.23 0.68 0.00 0.00 175.17 178.29 1xfn h GLY 35 N 0.91 0.00 0.90 2.12 0.00 -1.90 0.20 103.07 105.31 1xfn h GLY 35 Ca -0.42 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.91 1xfn h GLY 35 CO 0.53 0.00 -0.57 1.22 0.00 0.00 0.00 176.54 177.72 1xfn n ASP 36 N -3.96 0.56 0.00 0.19 8.00 -1.26 -4.93 116.55 115.15 1xfn n ASP 36 Ca 0.11 -0.30 0.00 0.00 0.71 0.00 0.00 54.79 55.31 1xfn n ASP 36 Cb 0.71 0.33 0.00 0.00 -0.02 0.00 0.00 41.12 42.14 1xfn n ASP 36 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1xfn n GLY 37 N 1.49 0.99 3.70 0.44 0.00 0.72 -4.92 105.19 107.61 1xfn n GLY 37 Ca 0.05 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.65 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 -0.98 6.88 0.36 1.61 0.01 -1.25 0.37 114.94 121.95 1xfn s ASN 38 Ca 0.00 2.13 -0.16 0.00 -0.71 0.00 0.00 52.86 54.11 1xfn s ASN 38 Cb 0.00 -2.57 -0.09 0.00 0.41 0.00 0.00 41.25 39.00 1xfn s ASN 38 CO 0.00 -0.67 0.80 -0.63 -1.51 0.00 0.00 177.10 175.10 1xfn s ILE 39 N 1.97 4.60 -0.10 0.60 1.01 0.41 -0.78 121.20 128.92 1xfn s ILE 39 Ca 0.63 1.08 -0.08 0.00 0.00 0.00 0.00 60.65 62.28 1xfn s ILE 39 Cb -0.32 -3.62 -0.05 0.00 0.01 0.00 0.00 42.46 38.49 1xfn s ILE 39 CO 0.27 -0.26 -0.18 0.18 0.00 0.00 0.00 174.94 174.95 1xfn n LEU 40 N -0.54 1.21 -3.57 2.97 4.32 0.01 -2.70 117.00 118.70 1xfn n LEU 40 Ca 0.04 0.20 -0.13 0.00 -0.02 0.00 0.00 56.01 56.11 1xfn n LEU 40 Cb 0.53 -0.46 -0.06 0.00 -1.62 0.00 0.00 43.42 41.82 1xfn n LEU 40 CO 0.41 -0.05 0.68 0.00 -1.22 0.00 0.00 177.39 177.20 1xfn s GLN 41 N -2.34 0.72 0.44 3.23 1.03 -1.24 -4.55 119.66 116.94 1xfn s GLN 41 Ca -0.17 0.22 0.05 0.00 0.04 0.00 0.00 55.36 55.50 1xfn s GLN 41 Cb 0.05 0.34 0.08 0.00 0.03 0.00 0.00 33.01 33.51 1xfn s GLN 41 CO 0.23 -0.21 0.60 0.66 -2.54 0.00 0.00 175.29 174.03 1xfn n TYR 42 N 0.91 -2.62 -4.17 9.60 0.53 -1.26 -1.89 117.16 118.27 1xfn n TYR 42 Ca -0.13 -1.45 -0.23 0.00 -1.02 0.00 0.00 57.90 55.07 1xfn n TYR 42 Cb 0.57 -0.42 -0.07 0.00 -1.03 0.00 0.00 39.34 38.40 1xfn n TYR 42 CO 0.00 0.00 0.00 1.21 -1.02 0.00 0.00 176.86 177.05 1xfn s ASN 43 N -3.63 4.60 0.57 7.72 2.47 -1.05 -4.85 114.94 120.77 1xfn s ASN 43 Ca 0.44 -0.77 0.29 0.00 0.42 0.00 0.00 52.86 53.24 1xfn s ASN 43 Cb -0.03 -0.74 1.47 0.00 -1.45 0.00 0.00 41.25 40.50 1xfn s ASN 43 CO 0.28 -0.23 1.92 0.00 -3.72 0.00 0.00 177.10 175.36 1xfn h ALA 44 N 1.65 2.38 -0.56 1.71 0.00 -1.92 -0.78 119.26 121.74 1xfn h ALA 44 Ca -0.44 -0.02 0.10 0.00 0.00 0.00 0.00 54.91 54.55 1xfn h ALA 44 Cb 1.25 0.04 -0.11 0.00 0.00 0.00 0.00 17.79 18.97 1xfn h ALA 44 CO 0.63 -0.78 -0.33 0.00 0.00 0.00 0.00 179.25 178.77 1xfn h ALA 45 N 1.54 -0.06 0.00 0.00 0.00 -1.95 -1.66 119.26 117.13 1xfn h ALA 45 Ca 0.27 0.15 -0.16 0.00 0.00 0.00 0.00 54.91 55.17 1xfn h ALA 45 Cb 1.25 0.77 -0.02 0.00 0.00 0.00 0.00 17.79 19.79 1xfn h ALA 45 CO -0.00 -0.68 -0.76 0.93 0.00 0.00 0.00 179.25 178.74 1xfn h GLU 46 N -0.17 0.00 0.00 0.00 4.39 -1.52 -0.69 114.58 116.59 1xfn h GLU 46 Ca 0.22 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.91 1xfn h GLU 46 Cb 0.55 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.20 1xfn h GLU 46 CO -0.66 0.76 -0.06 0.78 -1.16 0.00 0.00 179.01 178.67 1xfn h GLY 47 N 2.29 0.00 0.99 -3.84 0.00 -1.46 -2.38 103.07 98.67 1xfn h GLY 47 Ca -0.01 0.00 -0.32 0.00 0.00 0.00 0.00 47.33 47.01 1xfn h GLY 47 CO 0.10 0.00 -1.71 -1.80 0.00 0.00 0.00 176.54 173.13 1xfn h ASP 48 N 0.00 0.27 -0.08 0.19 1.82 -0.35 -2.53 116.42 115.74 1xfn h ASP 48 Ca -0.00 -0.48 0.04 0.00 -0.39 0.00 0.00 57.03 56.20 1xfn h ASP 48 Cb 0.28 -0.09 -0.05 0.00 0.68 0.00 0.00 39.33 40.15 1xfn h ASP 48 CO 0.01 1.42 -0.26 0.40 -1.61 0.00 0.00 179.24 179.19 1xfn h ILE 49 N 0.05 0.39 0.00 2.25 1.08 -0.73 -3.42 117.51 117.13 1xfn h ILE 49 Ca -0.30 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.17 1xfn h ILE 49 Cb 2.01 0.39 0.00 0.00 -3.07 0.00 0.00 36.82 36.15 1xfn h ILE 49 CO 0.11 0.00 0.00 1.07 -0.69 0.00 0.00 178.15 178.64 1xfn n THR 50 N -5.38 0.00 0.00 -0.27 5.66 -0.94 -5.10 114.28 108.26 1xfn n THR 50 Ca -0.04 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 60.96 1xfn n THR 50 Cb 0.29 -0.07 0.00 0.00 -1.55 0.00 0.00 70.33 69.01 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 1.49 0.60 3.11 1.09 0.00 -0.95 -4.99 105.19 105.54 1xfn n GLY 51 Ca 0.00 -0.74 -0.36 0.00 0.00 0.00 0.00 46.02 44.92 1xfn n GLY 51 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1xfn s ARG 52 N -0.41 1.97 0.09 1.61 6.06 -1.25 -4.96 118.95 122.06 1xfn s ARG 52 Ca 0.00 -1.86 -0.34 0.00 -2.50 0.00 0.00 55.73 51.03 1xfn s ARG 52 Cb 0.00 -3.55 -0.14 0.00 0.06 0.00 0.00 34.95 31.32 1xfn s ARG 52 CO 0.00 -1.07 1.64 -3.47 -2.50 0.00 0.00 175.30 169.90 1xfn n ASP 53 N 4.50 3.08 0.26 -2.12 2.03 -1.26 -4.55 116.55 118.49 1xfn n ASP 53 Ca -0.01 1.06 0.17 0.00 0.52 0.00 0.00 54.79 56.53 1xfn n ASP 53 Cb 0.41 -1.40 0.90 0.00 -0.72 0.00 0.00 41.12 40.31 1xfn n ASP 53 CO 0.00 0.00 0.00 -0.65 -1.92 0.00 0.00 177.20 174.63 1xfn h PRO 54 N 6.61 0.00 -0.02 -0.67 0.11 -1.92 0.12 132.00 136.23 1xfn h PRO 54 Ca -0.46 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.65 1xfn h PRO 54 Cb 1.26 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.37 1xfn h PRO 54 CO 0.90 0.00 -0.13 1.63 -0.21 0.00 0.00 178.00 180.18 1xfn n LYS 55 N -2.68 1.62 -0.17 1.05 5.02 -1.26 -3.85 118.16 117.88 1xfn n LYS 55 Ca -0.02 -1.16 0.10 0.00 -2.02 0.00 0.00 58.31 55.21 1xfn n LYS 55 Cb 0.09 -1.48 0.19 0.00 -0.02 0.00 0.00 35.03 33.81 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 0.32 2.35 -0.11 1.97 1.13 0.03 -4.13 117.38 118.94 1xfn n GLN 56 Ca 0.14 -2.16 0.05 0.00 -1.94 0.00 0.00 57.00 53.10 1xfn n GLN 56 Cb 0.45 -1.45 0.10 0.00 0.11 0.00 0.00 30.24 29.44 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 1.29 1.43 -2.70 5.09 0.24 -1.25 -4.92 118.33 117.51 1xfn n VAL 57 Ca 0.17 -1.49 -0.42 0.00 -2.04 0.00 0.00 64.34 60.56 1xfn n VAL 57 Cb 0.55 0.18 -0.03 0.00 -1.47 0.00 0.00 33.84 33.08 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 -1.80 4.80 -0.04 1.34 1.01 -1.25 -2.09 121.20 123.17 1xfn s ILE 58 Ca 0.19 2.02 0.00 0.00 0.00 0.00 0.00 60.65 62.86 1xfn s ILE 58 Cb 0.15 -4.31 0.00 0.00 0.01 0.00 0.00 42.46 38.31 1xfn s ILE 58 CO 0.05 0.02 0.00 0.61 0.00 0.00 0.00 174.94 175.62 1xfn n GLY 59 N 3.09 0.36 3.68 6.18 0.00 -1.10 -4.94 105.19 112.47 1xfn n GLY 59 Ca 0.08 -0.04 -0.35 0.00 0.00 0.00 0.00 46.02 45.71 1xfn n GLY 59 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1xfn s LYS 60 N -0.77 3.46 -0.29 1.61 2.20 -0.89 -4.86 119.74 120.19 1xfn s LYS 60 Ca 0.00 -0.35 -0.26 0.00 -0.36 0.00 0.00 55.97 55.00 1xfn s LYS 60 Cb 0.00 -3.01 0.01 0.00 -1.51 0.00 0.00 37.83 33.31 1xfn s LYS 60 CO 0.00 0.53 0.91 1.21 -0.36 0.00 0.00 175.35 177.65 1xfn s ASN 61 N -0.38 6.83 0.00 1.43 3.84 -1.25 -0.44 114.94 124.96 1xfn s ASN 61 Ca 0.08 0.93 0.18 0.00 0.21 0.00 0.00 52.86 54.27 1xfn s ASN 61 Cb -0.12 -2.47 1.08 0.00 -0.55 0.00 0.00 41.25 39.19 1xfn s ASN 61 CO 0.02 -0.69 1.49 0.33 -2.79 0.00 0.00 177.10 175.46 1xfn n PHE 62 N 6.39 0.00 0.16 0.43 -0.00 0.16 0.09 117.46 124.69 1xfn n PHE 62 Ca 0.08 0.00 0.02 0.00 -0.00 0.00 0.00 57.45 57.54 1xfn n PHE 62 Cb 0.47 0.00 -0.02 0.00 -0.00 0.00 0.00 39.48 39.94 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 -0.97 0.00 0.00 -5.13 3.01 -1.16 -4.40 117.46 108.81 1xfn n PHE 63 Ca 0.14 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.60 1xfn n PHE 63 Cb 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.53 1xfn n PHE 63 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 1xfn n LYS 64 N -1.05 0.14 0.00 -1.08 5.02 -0.99 -3.70 118.16 116.51 1xfn n LYS 64 Ca 0.01 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.30 1xfn n LYS 64 Cb 0.05 -0.62 0.00 0.00 -0.02 0.00 0.00 35.03 34.45 1xfn n LYS 64 CO 0.00 0.00 0.00 -0.25 -0.52 0.00 0.00 177.40 176.63 1xfn n ASP 65 N -1.60 0.00 -0.46 4.39 8.00 0.11 -4.34 116.55 122.66 1xfn n ASP 65 Ca 0.00 0.00 0.02 0.00 0.71 0.00 0.00 54.79 55.52 1xfn n ASP 65 Cb 0.12 0.00 0.06 0.00 -0.02 0.00 0.00 41.12 41.28 1xfn n ASP 65 CO 0.00 0.00 0.00 0.55 -0.39 0.00 0.00 177.20 177.36 1xfn n VAL 66 N -0.25 0.29 -2.81 2.53 3.14 -1.17 -4.30 118.33 115.77 1xfn n VAL 66 Ca 0.00 -0.19 -0.00 0.00 -2.96 0.00 0.00 64.34 61.19 1xfn n VAL 66 Cb 0.00 -0.18 0.01 0.00 -1.06 0.00 0.00 33.84 32.61 1xfn n VAL 66 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1xfn s ALA 67 N -1.57 -3.89 -2.30 1.55 0.00 -1.26 -5.02 121.76 109.26 1xfn s ALA 67 Ca 0.08 0.75 0.21 0.00 0.00 0.00 0.00 51.96 53.00 1xfn s ALA 67 Cb 0.05 -2.93 0.71 0.00 0.00 0.00 0.00 23.12 20.95 1xfn s ALA 67 CO 0.04 -2.44 1.53 -0.35 0.00 0.00 0.00 175.76 174.54 1xfn n PRO 68 N 3.43 1.81 0.09 0.00 -0.04 -1.26 -2.68 135.00 136.36 1xfn n PRO 68 Ca 0.09 -1.22 0.12 0.00 -0.04 0.00 0.00 63.50 62.45 1xfn n PRO 68 Cb 0.62 -1.41 0.25 0.00 -0.04 0.00 0.00 33.50 32.92 1xfn n PRO 68 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1xfn h THR 70 N 0.00 0.81 -1.14 0.00 1.35 -1.79 -3.43 112.91 108.70 1xfn h THR 70 Ca 0.00 -2.45 -0.64 0.00 -0.55 0.00 0.00 66.41 62.77 1xfn h THR 70 Cb 0.78 2.65 -0.02 0.00 -1.73 0.00 0.00 68.15 69.84 1xfn h THR 70 CO 0.00 0.87 1.47 -0.67 -0.25 0.00 0.00 175.52 176.94 1xfn n ASP 71 N -3.53 2.13 -3.53 5.36 4.64 -1.24 -4.04 116.55 116.33 1xfn n ASP 71 Ca -0.27 0.30 -0.16 0.00 -1.38 0.00 0.00 54.79 53.27 1xfn n ASP 71 Cb 1.06 -1.30 -0.06 0.00 -1.04 0.00 0.00 41.12 39.79 1xfn n ASP 71 CO 0.00 0.00 0.00 -0.44 -0.82 0.00 0.00 177.20 175.94 1xfn s SER 72 N 7.94 -0.61 0.56 1.67 0.01 -1.26 -4.92 113.70 117.09 1xfn s SER 72 Ca 1.09 0.68 0.26 0.00 1.31 0.00 0.00 55.95 59.30 1xfn s SER 72 Cb -0.78 0.52 1.61 0.00 0.21 0.00 0.00 66.02 67.59 1xfn s SER 72 CO 0.46 -0.54 2.19 -0.65 0.41 0.00 0.00 173.24 175.10 1xfn h PRO 73 N 2.98 0.00 -0.10 12.44 0.11 -1.94 0.26 132.00 145.74 1xfn h PRO 73 Ca -0.25 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.86 1xfn h PRO 73 Cb 1.15 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.26 1xfn h PRO 73 CO 0.36 0.04 0.00 -0.85 -0.21 0.00 0.00 178.00 177.34 1xfn n GLU 74 N -3.95 2.17 0.00 1.05 0.28 -1.26 -3.30 120.64 115.62 1xfn n GLU 74 Ca -0.03 -1.71 0.00 0.00 -0.16 0.00 0.00 57.16 55.26 1xfn n GLU 74 Cb 0.12 -1.47 0.00 0.00 1.43 0.00 0.00 31.44 31.52 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 1.03 0.00 -0.25 -1.84 -0.00 -0.76 -4.56 117.46 111.08 1xfn n PHE 75 Ca 0.16 0.00 -0.02 0.00 -0.00 0.00 0.00 57.45 57.59 1xfn n PHE 75 Cb 0.53 0.17 0.17 0.00 -0.00 0.00 0.00 39.48 40.35 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 1.05 -0.39 -5.13 5.03 -0.75 0.35 116.97 117.13 1xfn h TYR 76 Ca 0.00 -0.02 -0.05 0.00 2.58 0.00 0.00 58.73 61.24 1xfn h TYR 76 Cb 0.00 -0.34 -0.02 0.00 1.55 0.00 0.00 36.73 37.92 1xfn h TYR 76 CO 0.00 0.73 0.05 0.78 -1.32 0.00 0.00 178.16 178.39 1xfn h GLY 77 N 1.11 0.64 1.87 1.82 0.00 -0.93 -0.00 103.07 107.57 1xfn h GLY 77 Ca 0.27 -0.36 -0.23 0.00 0.00 0.00 0.00 47.33 47.01 1xfn h GLY 77 CO -0.04 0.34 -1.09 0.50 0.00 0.00 0.00 176.54 176.25 1xfn h LYS 78 N 0.57 0.06 -0.21 4.80 1.57 -1.42 -2.17 116.57 119.78 1xfn h LYS 78 Ca 0.13 -0.11 -0.01 0.00 -1.87 0.00 0.00 60.65 58.78 1xfn h LYS 78 Cb 0.30 0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.63 1xfn h LYS 78 CO 0.00 1.03 0.07 0.35 -0.57 0.00 0.00 179.45 180.33 1xfn h PHE 79 N 0.02 0.28 -0.01 -1.35 3.57 0.19 -2.09 116.94 117.55 1xfn h PHE 79 Ca -0.05 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.44 1xfn h PHE 79 Cb 1.83 -0.09 0.00 0.00 2.79 0.00 0.00 35.95 40.48 1xfn h PHE 79 CO 0.02 0.24 -0.43 1.63 -2.23 0.00 0.00 178.31 177.53 1xfn n LYS 80 N -4.44 0.92 0.19 1.11 4.76 -0.06 -4.29 118.16 116.35 1xfn n LYS 80 Ca 0.00 -0.69 -0.15 0.00 -2.87 0.00 0.00 58.31 54.61 1xfn n LYS 80 Cb 0.13 -1.49 -0.08 0.00 -1.84 0.00 0.00 35.03 31.76 1xfn n LYS 80 CO 0.00 0.00 0.00 1.49 -1.37 0.00 0.00 177.40 177.52 1xfn h GLU 81 N 1.68 -0.39 0.00 1.97 4.57 -0.70 -0.69 114.58 121.02 1xfn h GLU 81 Ca 0.00 0.03 -0.11 0.00 -1.18 0.00 0.00 59.36 58.10 1xfn h GLU 81 Cb 0.63 0.09 -0.02 0.00 -0.16 0.00 0.00 28.75 29.29 1xfn h GLU 81 CO 0.00 -0.26 -0.51 0.78 -1.18 0.00 0.00 179.01 177.84 1xfn h GLY 82 N -0.40 0.00 0.79 1.92 0.00 -1.75 -2.72 103.07 100.91 1xfn h GLY 82 Ca -0.04 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.27 1xfn h GLY 82 CO 0.07 0.00 -0.18 -2.08 0.00 0.00 0.00 176.54 174.34 1xfn h VAL 83 N 0.00 0.62 0.00 4.60 2.07 -1.67 0.16 116.25 122.03 1xfn h VAL 83 Ca -0.01 -0.37 -0.04 0.00 0.82 0.00 0.00 66.70 67.10 1xfn h VAL 83 Cb 1.03 0.80 -0.01 0.00 -1.52 0.00 0.00 31.29 31.60 1xfn h VAL 83 CO 0.07 0.07 -0.19 0.00 0.02 0.00 0.00 177.57 177.54 1xfn h ALA 84 N -0.19 1.65 -3.00 1.67 0.00 -1.17 -3.30 119.26 114.92 1xfn h ALA 84 Ca -0.05 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.69 1xfn h ALA 84 Cb 0.50 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.26 1xfn h ALA 84 CO 0.08 0.24 0.00 0.43 0.00 0.00 0.00 179.25 180.00 1xfn n SER 85 N -4.26 0.00 0.09 0.00 7.64 -1.03 -5.06 113.62 111.00 1xfn n SER 85 Ca -0.02 0.06 0.00 0.00 1.01 0.00 0.00 58.87 59.92 1xfn n SER 85 Cb 0.25 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.45 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 1.91 -1.78 3.75 0.23 0.00 0.53 -5.08 105.19 104.74 1xfn n GLY 86 Ca 0.00 0.51 -0.38 0.00 0.00 0.00 0.00 46.02 46.15 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 -1.60 6.71 -0.38 1.61 4.22 -1.18 -4.72 114.94 119.61 1xfn s ASN 87 Ca 0.00 0.85 -0.06 0.00 -2.14 0.00 0.00 52.86 51.51 1xfn s ASN 87 Cb 0.00 -2.27 0.07 0.00 1.28 0.00 0.00 41.25 40.33 1xfn s ASN 87 CO 0.00 0.09 0.17 -0.22 -2.04 0.00 0.00 177.10 175.11 1xfn s LEU 88 N 0.15 4.80 -0.42 3.54 1.98 -1.25 -4.32 118.68 123.15 1xfn s LEU 88 Ca 0.25 -1.53 0.06 0.00 -2.89 0.00 0.00 54.13 50.02 1xfn s LEU 88 Cb -0.16 -1.88 0.32 0.00 0.66 0.00 0.00 46.19 45.14 1xfn s LEU 88 CO 0.11 -0.45 1.21 -0.46 -1.89 0.00 0.00 176.35 174.87 1xfn n ASN 89 N 4.76 -1.98 -4.83 3.68 6.94 -1.16 0.63 115.26 123.30 1xfn n ASN 89 Ca -0.09 -3.03 -0.26 0.00 -0.02 0.00 0.00 54.58 51.18 1xfn n ASN 89 Cb 0.43 1.59 -0.05 0.00 -2.36 0.00 0.00 39.78 39.39 1xfn n ASN 89 CO 0.00 0.00 0.00 0.28 -1.03 0.00 0.00 177.26 176.51 1xfn s THR 90 N 0.20 4.66 -0.10 5.53 -1.32 -0.94 -4.88 115.64 118.80 1xfn s THR 90 Ca 0.21 -1.03 0.01 0.00 -1.21 0.00 0.00 61.69 59.67 1xfn s THR 90 Cb 0.30 -3.40 0.02 0.00 -1.51 0.00 0.00 72.50 67.91 1xfn s THR 90 CO -0.09 -0.13 -0.10 0.00 -2.21 0.00 0.00 174.62 172.10 1xfn s MET 91 N -3.20 1.64 0.19 7.08 0.23 -1.26 -0.96 119.30 123.02 1xfn s MET 91 Ca 0.32 -0.33 -0.05 0.00 -1.03 0.00 0.00 55.69 54.59 1xfn s MET 91 Cb -0.10 -1.54 -0.03 0.00 -1.53 0.00 0.00 34.83 31.64 1xfn s MET 91 CO 0.25 -0.14 0.23 -0.59 -2.03 0.00 0.00 175.02 172.73 1xfn s PHE 92 N 1.26 0.76 -0.16 3.16 -0.12 -0.29 -4.95 117.98 117.64 1xfn s PHE 92 Ca -0.03 -1.07 -0.07 0.00 -0.05 0.00 0.00 56.93 55.71 1xfn s PHE 92 Cb -0.14 -0.27 -0.04 0.00 -0.63 0.00 0.00 43.02 41.94 1xfn s PHE 92 CO -0.03 -0.71 0.07 -2.00 -0.05 0.00 0.00 175.22 172.49 1xfn s GLU 93 N -4.07 3.77 0.19 1.99 2.12 -1.26 -0.38 118.70 121.06 1xfn s GLU 93 Ca 0.28 -0.31 -0.11 0.00 0.36 0.00 0.00 54.97 55.19 1xfn s GLU 93 Cb 0.05 -3.16 -0.00 0.00 0.26 0.00 0.00 34.13 31.27 1xfn s GLU 93 CO 0.07 0.42 0.36 -0.47 -0.54 0.00 0.00 175.26 175.10 1xfn s TYR 94 N -0.04 0.35 0.24 5.30 6.14 0.00 -4.99 117.35 124.34 1xfn s TYR 94 Ca 0.07 -0.70 0.06 0.00 0.64 0.00 0.00 57.07 57.14 1xfn s TYR 94 Cb -0.12 0.05 -0.04 0.00 0.42 0.00 0.00 41.96 42.27 1xfn s TYR 94 CO 0.01 -0.81 0.21 0.95 0.64 0.00 0.00 175.55 176.55 1xfn s THR 95 N -3.97 4.58 -0.22 4.34 -4.23 -1.26 -0.00 115.64 114.88 1xfn s THR 95 Ca 0.18 -1.29 -0.04 0.00 -1.18 0.00 0.00 61.69 59.36 1xfn s THR 95 Cb 0.02 -3.46 -0.01 0.00 1.34 0.00 0.00 72.50 70.39 1xfn s THR 95 CO 0.02 -0.31 -0.03 -0.36 -0.54 0.00 0.00 174.62 173.40 1xfn s PHE 96 N -2.06 2.97 0.00 3.99 0.08 0.55 -4.90 117.98 118.62 1xfn s PHE 96 Ca 0.33 -0.85 0.00 0.00 0.12 0.00 0.00 56.93 56.53 1xfn s PHE 96 Cb -0.08 -2.11 0.00 0.00 -0.57 0.00 0.00 43.02 40.26 1xfn s PHE 96 CO 0.25 -0.50 0.00 -3.47 -0.10 0.00 0.00 175.22 171.40 1xfn n ASP 97 N 4.73 0.15 0.00 1.36 -0.08 -1.26 -2.13 116.55 119.33 1xfn n ASP 97 Ca -0.18 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.10 1xfn n ASP 97 Cb 0.51 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.97 1xfn n ASP 97 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1xfn n TYR 98 N 0.00 0.00 0.39 -0.67 4.19 -1.26 -2.75 117.16 117.06 1xfn n TYR 98 Ca 0.00 0.00 0.04 0.00 3.31 0.00 0.00 57.90 61.25 1xfn n TYR 98 Cb 0.00 0.00 0.00 0.00 0.49 0.00 0.00 39.34 39.83 1xfn n TYR 98 CO 0.00 0.00 0.00 0.00 0.91 0.00 0.00 176.86 177.77 1xfn n GLN 99 N 0.00 2.06 -4.60 2.98 -0.00 -1.26 -4.99 117.38 111.57 1xfn n GLN 99 Ca 0.00 -0.59 -0.24 0.00 -0.00 0.00 0.00 57.00 56.18 1xfn n GLN 99 Cb 0.00 -1.05 -0.14 0.00 -0.00 0.00 0.00 30.24 29.05 1xfn n GLN 99 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 177.06 178.47 1xfn s MET 100 N -1.22 1.24 0.11 2.61 0.00 -1.11 -5.10 119.30 115.84 1xfn s MET 100 Ca 0.07 -0.79 -0.34 0.00 0.00 0.00 0.00 55.69 54.63 1xfn s MET 100 Cb 0.07 -1.29 -0.14 0.00 0.00 0.00 0.00 34.83 33.48 1xfn s MET 100 CO 0.21 0.33 1.61 2.41 0.00 0.00 0.00 175.02 179.58 1xfn n THR 101 N 2.09 0.09 -1.52 10.11 -1.04 -1.26 -4.06 114.28 118.69 1xfn n THR 101 Ca -0.17 -0.02 -0.20 0.00 -2.04 0.00 0.00 64.05 61.63 1xfn n THR 101 Cb 0.54 -1.53 -0.16 0.00 -1.82 0.00 0.00 70.33 67.36 1xfn n THR 101 CO 0.00 0.00 0.00 -0.81 -0.64 0.00 0.00 175.07 173.62 1xfn n PRO 102 N 3.87 0.24 -4.00 -2.82 -0.04 -1.24 -4.76 135.00 126.25 1xfn n PRO 102 Ca 0.18 -0.32 -0.23 0.00 -0.04 0.00 0.00 63.50 63.08 1xfn n PRO 102 Cb 0.28 -2.11 -0.03 0.00 -0.04 0.00 0.00 33.50 31.60 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 6.35 5.07 -0.19 0.52 -4.23 -0.90 -4.88 115.64 117.38 1xfn s THR 103 Ca 1.16 -0.98 -0.06 0.00 -1.18 0.00 0.00 61.69 60.63 1xfn s THR 103 Cb -0.58 -3.70 -0.03 0.00 1.34 0.00 0.00 72.50 69.53 1xfn s THR 103 CO 0.37 -0.25 0.03 -1.59 -0.54 0.00 0.00 174.62 172.65 1xfn s LYS 104 N -3.67 3.79 0.13 3.99 -2.85 -1.26 -0.33 119.74 119.54 1xfn s LYS 104 Ca 0.34 -0.44 0.08 0.00 -1.00 0.00 0.00 55.97 54.95 1xfn s LYS 104 Cb -0.09 -3.13 -0.04 0.00 -2.06 0.00 0.00 37.83 32.51 1xfn s LYS 104 CO 0.28 0.15 -0.20 0.54 0.10 0.00 0.00 175.35 176.22 1xfn s VAL 105 N 0.66 1.76 -0.24 1.79 0.11 1.00 -3.11 120.40 122.38 1xfn s VAL 105 Ca 0.01 -1.69 -0.05 0.00 -2.93 0.00 0.00 61.98 57.32 1xfn s VAL 105 Cb -0.14 -1.67 -0.01 0.00 -1.53 0.00 0.00 36.38 33.03 1xfn s VAL 105 CO 0.02 -0.16 -0.00 -0.75 -3.33 0.00 0.00 175.10 170.88 1xfn s LYS 106 N -2.25 3.41 -0.14 1.54 2.20 -0.09 -0.82 119.74 123.59 1xfn s LYS 106 Ca 0.10 -0.62 -0.01 0.00 -0.36 0.00 0.00 55.97 55.08 1xfn s LYS 106 Cb -0.08 -3.12 -0.02 0.00 -1.51 0.00 0.00 37.83 33.09 1xfn s LYS 106 CO 0.05 -0.22 -0.10 0.54 -0.36 0.00 0.00 175.35 175.26 1xfn s VAL 107 N 1.51 3.34 -0.37 4.02 0.11 0.49 -3.06 120.40 126.44 1xfn s VAL 107 Ca 0.05 -0.56 -0.03 0.00 -2.93 0.00 0.00 61.98 58.52 1xfn s VAL 107 Cb -0.15 -2.43 0.08 0.00 -1.53 0.00 0.00 36.38 32.35 1xfn s VAL 107 CO -0.01 0.51 0.13 -2.28 -3.33 0.00 0.00 175.10 170.13 1xfn s HIS 108 N 0.38 3.43 -0.19 1.54 2.46 -1.12 -1.14 115.29 120.66 1xfn s HIS 108 Ca -0.08 -2.07 -0.08 0.00 0.47 0.00 0.00 55.06 53.30 1xfn s HIS 108 Cb -0.15 -2.75 -0.04 0.00 -0.13 0.00 0.00 32.58 29.50 1xfn s HIS 108 CO 0.05 -0.88 0.07 0.00 -2.47 0.00 0.00 174.74 171.50 1xfn s MET 109 N 1.23 3.98 -0.03 2.88 0.23 -0.13 -2.35 119.30 125.10 1xfn s MET 109 Ca 0.03 -0.34 -0.01 0.00 -1.03 0.00 0.00 55.69 54.34 1xfn s MET 109 Cb -0.21 -3.25 0.03 0.00 -1.53 0.00 0.00 34.83 29.87 1xfn s MET 109 CO -0.02 0.25 0.02 0.15 -2.03 0.00 0.00 175.02 173.39 1xfn s LYS 110 N 0.45 0.14 -0.24 3.16 1.02 0.01 -2.20 119.74 122.08 1xfn s LYS 110 Ca 0.04 0.19 -0.29 0.00 0.02 0.00 0.00 55.97 55.93 1xfn s LYS 110 Cb -0.12 -0.48 -0.02 0.00 -0.52 0.00 0.00 37.83 36.68 1xfn s LYS 110 CO 0.00 -0.21 1.59 0.21 -0.92 0.00 0.00 175.35 176.01 1xfn s LYS 111 N 1.45 3.79 -0.31 1.68 2.20 0.21 0.82 119.74 129.58 1xfn s LYS 111 Ca -0.04 1.59 -0.13 0.00 -0.36 0.00 0.00 55.97 57.04 1xfn s LYS 111 Cb -0.13 -4.02 0.19 0.00 -1.51 0.00 0.00 37.83 32.35 1xfn s LYS 111 CO -0.03 -1.30 1.11 0.00 -0.36 0.00 0.00 175.35 174.77 1xfn s ALA 112 N 5.18 -4.59 0.00 3.13 0.00 -0.73 -4.90 121.76 119.86 1xfn s ALA 112 Ca 0.70 1.42 0.00 0.00 0.00 0.00 0.00 51.96 54.08 1xfn s ALA 112 Cb -0.24 -2.99 0.00 0.00 0.00 0.00 0.00 23.12 19.89 1xfn s ALA 112 CO 0.29 -2.39 0.00 -0.11 0.00 0.00 0.00 175.76 173.55 1xfn n LEU 113 N 4.13 0.00 -4.23 0.00 7.94 -1.20 -4.75 117.00 118.90 1xfn n LEU 113 Ca 0.07 0.00 -0.37 0.00 -1.11 0.00 0.00 56.01 54.60 1xfn n LEU 113 Cb 0.62 0.00 -0.06 0.00 0.53 0.00 0.00 43.42 44.51 1xfn n LEU 113 CO -0.15 0.00 -0.11 -1.20 -1.11 0.00 0.00 177.39 174.82 1xfn n SER 114 N 0.00 -2.12 0.00 1.96 7.64 -1.26 -4.11 113.62 115.73 1xfn n SER 114 Ca 0.00 -0.99 0.00 0.00 1.01 0.00 0.00 58.87 58.89 1xfn n SER 114 Cb 0.00 -1.82 0.00 0.00 -1.01 0.00 0.00 64.21 61.38 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 -1.07 -0.50 2.21 0.23 0.00 -1.26 -4.99 105.19 99.80 1xfn n GLY 115 Ca 0.09 0.13 0.02 0.00 0.00 0.00 0.00 46.02 46.27 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 0.00 1.30 -4.80 1.61 -0.08 -1.26 -4.89 116.55 108.43 1xfn n ASP 116 Ca 0.00 -2.01 -0.36 0.00 -1.51 0.00 0.00 54.79 50.91 1xfn n ASP 116 Cb 0.00 -0.39 -0.07 0.00 2.34 0.00 0.00 41.12 42.99 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 -2.95 6.25 0.28 1.67 1.04 -1.26 -3.66 113.70 115.06 1xfn s SER 117 Ca 0.30 0.34 0.08 0.00 0.48 0.00 0.00 55.95 57.16 1xfn s SER 117 Cb 0.35 -2.06 -0.04 0.00 0.10 0.00 0.00 66.02 64.38 1xfn s SER 117 CO -0.10 0.30 0.13 -0.31 0.98 0.00 0.00 173.24 174.24 1xfn s TYR 118 N -0.38 2.88 -0.34 5.02 1.51 0.22 -1.78 117.35 124.48 1xfn s TYR 118 Ca 0.11 -0.21 -0.12 0.00 -1.01 0.00 0.00 57.07 55.84 1xfn s TYR 118 Cb -0.12 -1.40 -0.01 0.00 -0.11 0.00 0.00 41.96 40.32 1xfn s TYR 118 CO 0.01 0.49 0.23 -1.58 -1.11 0.00 0.00 175.55 173.60 1xfn s TRP 119 N -2.27 3.22 -0.34 2.71 0.52 0.24 -1.14 118.94 121.89 1xfn s TRP 119 Ca 0.34 -0.34 -0.13 0.00 0.02 0.00 0.00 56.10 56.00 1xfn s TRP 119 Cb -0.06 -2.46 -0.02 0.00 -1.15 0.00 0.00 33.47 29.78 1xfn s TRP 119 CO 0.23 -0.41 0.24 0.54 0.02 0.00 0.00 176.95 177.57 1xfn s VAL 120 N 1.69 5.25 -0.24 4.03 0.11 0.96 -0.81 120.40 131.39 1xfn s VAL 120 Ca 0.06 -0.23 -0.09 0.00 -2.93 0.00 0.00 61.98 58.79 1xfn s VAL 120 Cb -0.18 -3.70 -0.04 0.00 -1.53 0.00 0.00 36.38 30.93 1xfn s VAL 120 CO 0.10 -0.01 0.11 -0.36 -3.33 0.00 0.00 175.10 171.61 1xfn s PHE 121 N 1.72 3.20 -0.43 1.54 0.40 -0.99 -0.71 117.98 122.71 1xfn s PHE 121 Ca 0.06 -0.05 -0.11 0.00 -0.60 0.00 0.00 56.93 56.23 1xfn s PHE 121 Cb -0.17 -2.24 0.07 0.00 0.51 0.00 0.00 43.02 41.19 1xfn s PHE 121 CO 0.10 -0.11 0.29 0.08 0.70 0.00 0.00 175.22 176.29 1xfn s VAL 122 N 1.24 4.53 -0.05 -0.44 1.01 0.17 -2.77 120.40 124.09 1xfn s VAL 122 Ca 0.06 -1.25 0.02 0.00 0.00 0.00 0.00 61.98 60.81 1xfn s VAL 122 Cb -0.14 -3.72 0.01 0.00 0.00 0.00 0.00 36.38 32.53 1xfn s VAL 122 CO 0.05 -0.49 -0.09 -1.59 0.00 0.00 0.00 175.10 172.98 1xfn s LYS 123 N 1.50 1.22 0.67 2.72 -2.85 -1.17 -0.66 119.74 121.16 1xfn s LYS 123 Ca 0.03 -0.27 -0.13 0.00 -1.00 0.00 0.00 55.97 54.60 1xfn s LYS 123 Cb -0.23 -1.09 0.00 0.00 -2.06 0.00 0.00 37.83 34.46 1xfn s LYS 123 CO 0.04 0.00 1.07 -0.98 0.10 0.00 0.00 175.35 175.59 1xfn s ARG 124 N 0.66 2.91 0.00 1.78 1.04 -1.26 -0.92 118.95 123.16 1xfn s ARG 124 Ca -0.11 1.15 0.10 0.00 -1.04 0.00 0.00 55.73 55.83 1xfn s ARG 124 Cb -0.14 -1.98 0.08 0.00 -2.04 0.00 0.00 34.95 30.87 1xfn s ARG 124 CO 0.02 -1.13 0.83 0.28 -0.04 0.00 0.00 175.30 175.26