#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 -1.75 -0.79 -1.18 0.00 -1.26 -5.14 120.51 110.40 1xfn n ALA 27 Ca 0.00 -1.12 0.00 0.00 0.00 0.00 0.00 53.44 52.32 1xfn n ALA 27 Cb 0.00 -1.46 0.00 0.00 0.00 0.00 0.00 19.45 17.99 1xfn n ALA 27 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 1xfn n PHE 28 N 2.71 -0.18 -4.04 0.00 3.72 -1.26 -4.59 117.46 113.82 1xfn n PHE 28 Ca 0.17 0.00 -0.35 0.00 -0.05 0.00 0.00 57.45 57.22 1xfn n PHE 28 Cb 0.57 0.10 -0.09 0.00 -0.94 0.00 0.00 39.48 39.12 1xfn n PHE 28 CO 0.00 0.00 0.00 0.20 -0.05 0.00 0.00 176.76 176.91 1xfn s GLY 29 N -1.94 1.93 -0.03 1.37 0.00 -1.26 -4.34 107.32 103.05 1xfn s GLY 29 Ca 0.00 -0.74 0.02 0.00 0.00 0.00 0.00 44.72 44.00 1xfn s GLY 29 CO 0.00 -0.10 -0.09 0.00 0.00 0.00 0.00 173.10 172.91 1xfn s ALA 30 N -0.01 0.89 0.03 3.20 0.00 -1.26 -2.23 121.76 122.38 1xfn s ALA 30 Ca 0.06 -0.30 0.06 0.00 0.00 0.00 0.00 51.96 51.78 1xfn s ALA 30 Cb -0.12 -0.37 -0.02 0.00 0.00 0.00 0.00 23.12 22.61 1xfn s ALA 30 CO 0.01 0.11 -0.16 0.42 0.00 0.00 0.00 175.76 176.14 1xfn s ILE 31 N 0.37 1.30 -0.27 0.00 1.09 0.51 -0.29 121.20 123.91 1xfn s ILE 31 Ca -0.06 -1.00 -0.09 0.00 -1.10 0.00 0.00 60.65 58.40 1xfn s ILE 31 Cb -0.11 -1.15 -0.03 0.00 -1.06 0.00 0.00 42.46 40.12 1xfn s ILE 31 CO 0.01 0.13 0.12 -1.58 -0.10 0.00 0.00 174.94 173.51 1xfn s GLN 32 N -1.01 3.61 0.08 2.79 0.74 -0.65 -0.54 119.66 124.68 1xfn s GLN 32 Ca 0.04 -0.52 0.05 0.00 0.05 0.00 0.00 55.36 54.98 1xfn s GLN 32 Cb -0.08 -3.46 -0.03 0.00 1.10 0.00 0.00 33.01 30.55 1xfn s GLN 32 CO 0.01 -0.26 -0.15 -0.48 -0.55 0.00 0.00 175.29 173.87 1xfn s LEU 33 N 1.64 2.28 0.39 3.68 2.34 -0.36 0.61 118.68 129.27 1xfn s LEU 33 Ca 0.06 -0.63 0.08 0.00 0.06 0.00 0.00 54.13 53.70 1xfn s LEU 33 Cb -0.16 -0.55 -0.01 0.00 -0.56 0.00 0.00 46.19 44.91 1xfn s LEU 33 CO 0.06 -0.07 0.44 1.51 -1.06 0.00 0.00 176.35 177.23 1xfn s ASP 34 N -1.78 5.43 0.55 1.48 -4.77 -0.38 0.13 116.67 117.34 1xfn s ASP 34 Ca -0.01 -0.51 0.31 0.00 -3.30 0.00 0.00 52.55 49.04 1xfn s ASP 34 Cb -0.10 -0.77 1.47 0.00 -1.09 0.00 0.00 42.92 42.43 1xfn s ASP 34 CO 0.02 -0.60 1.89 1.23 0.70 0.00 0.00 175.17 178.41 1xfn h GLY 35 N 0.92 0.00 2.00 2.12 0.00 -1.91 0.40 103.07 106.61 1xfn h GLY 35 Ca -0.42 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 46.89 1xfn h GLY 35 CO 0.53 0.00 -0.09 -0.55 0.00 0.00 0.00 176.54 176.43 1xfn h ASP 36 N 0.00 0.00 0.00 0.19 3.32 -1.94 -3.47 116.42 114.52 1xfn h ASP 36 Ca 0.37 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.42 1xfn h ASP 36 Cb 1.57 0.00 0.00 0.00 0.22 0.00 0.00 39.33 41.12 1xfn h ASP 36 CO -0.00 0.09 0.00 0.61 -1.72 0.00 0.00 179.24 178.21 1xfn n GLY 37 N 0.59 0.88 3.76 2.75 0.00 0.14 -4.96 105.19 108.35 1xfn n GLY 37 Ca 0.02 0.00 -0.39 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 -2.04 7.36 0.17 1.61 0.01 -1.25 0.48 114.94 121.28 1xfn s ASN 38 Ca 0.00 2.07 -0.16 0.00 -0.71 0.00 0.00 52.86 54.06 1xfn s ASN 38 Cb 0.00 -2.61 -0.07 0.00 0.41 0.00 0.00 41.25 38.98 1xfn s ASN 38 CO 0.00 -0.06 0.61 -0.63 -1.51 0.00 0.00 177.10 175.51 1xfn s ILE 39 N -1.28 4.76 -0.19 0.60 1.01 0.77 -1.25 121.20 125.63 1xfn s ILE 39 Ca 0.45 0.98 -0.18 0.00 0.00 0.00 0.00 60.65 61.91 1xfn s ILE 39 Cb -0.27 -3.78 -0.06 0.00 0.01 0.00 0.00 42.46 38.36 1xfn s ILE 39 CO 0.34 0.23 -0.35 0.18 0.00 0.00 0.00 174.94 175.34 1xfn n LEU 40 N 0.78 1.94 -3.53 2.97 7.99 0.20 -3.01 117.00 124.34 1xfn n LEU 40 Ca -0.04 0.33 -0.12 0.00 -0.01 0.00 0.00 56.01 56.17 1xfn n LEU 40 Cb 0.52 -0.75 -0.04 0.00 -0.11 0.00 0.00 43.42 43.03 1xfn n LEU 40 CO 0.43 -0.21 0.63 0.00 -1.51 0.00 0.00 177.39 176.72 1xfn s GLN 41 N -2.87 0.84 0.23 3.23 1.03 -1.25 -4.53 119.66 116.34 1xfn s GLN 41 Ca -0.30 0.03 0.01 0.00 0.04 0.00 0.00 55.36 55.14 1xfn s GLN 41 Cb 0.05 0.39 -0.04 0.00 0.03 0.00 0.00 33.01 33.44 1xfn s GLN 41 CO 0.43 -0.30 0.40 0.71 -2.54 0.00 0.00 175.29 173.99 1xfn s TYR 42 N -1.80 3.48 -1.93 9.60 4.12 -0.04 -1.63 117.35 129.14 1xfn s TYR 42 Ca -0.03 0.24 0.00 0.00 0.02 0.00 0.00 57.07 57.30 1xfn s TYR 42 Cb -0.00 -1.78 0.00 0.00 -1.52 0.00 0.00 41.96 38.66 1xfn s TYR 42 CO 0.00 0.37 0.71 -1.71 0.02 0.00 0.00 175.55 174.94 1xfn n ASN 43 N -0.99 0.05 0.00 2.29 5.15 0.60 -4.85 115.26 117.51 1xfn n ASN 43 Ca -0.06 -1.48 0.00 0.00 -0.60 0.00 0.00 54.58 52.45 1xfn n ASN 43 Cb 0.55 -0.03 0.00 0.00 -0.53 0.00 0.00 39.78 39.77 1xfn n ASN 43 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1xfn n ALA 44 N -0.45 0.00 0.23 5.20 0.00 -1.26 -4.65 120.51 119.57 1xfn n ALA 44 Ca 0.00 0.00 0.17 0.00 0.00 0.00 0.00 53.44 53.61 1xfn n ALA 44 Cb 0.01 0.00 0.86 0.00 0.00 0.00 0.00 19.45 20.32 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 0.00 1.70 0.00 0.00 0.00 -1.89 0.19 119.26 119.26 1xfn h ALA 45 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1xfn h ALA 45 Cb 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.80 1xfn h ALA 45 CO 0.00 -0.27 0.00 1.49 0.00 0.00 0.00 179.25 180.47 1xfn h GLU 46 N 0.00 0.00 -0.00 0.00 4.57 -1.83 0.11 114.58 117.43 1xfn h GLU 46 Ca 0.07 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.25 1xfn h GLU 46 Cb 0.45 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.04 1xfn h GLU 46 CO -0.00 0.00 -0.25 0.41 -1.18 0.00 0.00 179.01 177.99 1xfn n GLY 47 N -0.13 -1.10 0.13 1.92 0.00 0.05 0.15 105.19 106.22 1xfn n GLY 47 Ca 0.00 -0.29 -0.26 0.00 0.00 0.00 0.00 46.02 45.48 1xfn n GLY 47 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1xfn n ASP 48 N -1.19 1.96 0.07 1.61 -0.08 -0.05 -3.95 116.55 114.93 1xfn n ASP 48 Ca 0.10 0.21 -0.03 0.00 -1.51 0.00 0.00 54.79 53.56 1xfn n ASP 48 Cb 0.32 -0.73 -0.01 0.00 2.34 0.00 0.00 41.12 43.04 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 -0.68 0.00 0.00 5.18 1.08 -1.00 -3.42 117.51 118.67 1xfn h ILE 49 Ca -0.63 -0.07 -0.09 0.00 -0.39 0.00 0.00 64.86 63.69 1xfn h ILE 49 Cb 1.68 0.00 -0.01 0.00 -3.07 0.00 0.00 36.82 35.42 1xfn h ILE 49 CO -0.29 0.00 -0.94 0.41 -0.69 0.00 0.00 178.15 176.64 1xfn n THR 50 N -2.71 1.47 0.00 -0.27 -1.04 -0.98 -5.04 114.28 105.70 1xfn n THR 50 Ca -0.02 0.10 0.00 0.00 -2.04 0.00 0.00 64.05 62.09 1xfn n THR 50 Cb 0.08 -2.27 0.00 0.00 -1.82 0.00 0.00 70.33 66.32 1xfn n THR 50 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1xfn n GLY 51 N 1.52 0.56 3.49 3.41 0.00 0.12 -4.97 105.19 109.33 1xfn n GLY 51 Ca -0.18 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.50 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 0.00 3.68 0.20 1.61 1.81 -0.64 -4.86 118.95 120.76 1xfn s ARG 52 Ca 0.00 -0.50 -0.31 0.00 -1.72 0.00 0.00 55.73 53.20 1xfn s ARG 52 Cb 0.00 -3.01 -0.10 0.00 -0.45 0.00 0.00 34.95 31.39 1xfn s ARG 52 CO 0.00 0.16 1.46 0.34 -0.68 0.00 0.00 175.30 176.58 1xfn s ASP 53 N 0.61 6.68 0.15 0.23 -1.08 -1.26 -2.54 116.67 119.45 1xfn s ASP 53 Ca -0.01 2.58 0.23 0.00 -0.52 0.00 0.00 52.55 54.83 1xfn s ASP 53 Cb -0.14 -2.61 0.89 0.00 -1.46 0.00 0.00 42.92 39.60 1xfn s ASP 53 CO 0.02 -0.72 1.70 -2.65 0.52 0.00 0.00 175.17 174.04 1xfn n PRO 54 N 3.10 0.13 0.00 4.34 -0.02 -1.26 -3.80 135.00 137.50 1xfn n PRO 54 Ca 0.10 0.27 0.00 0.00 -2.02 0.00 0.00 63.50 61.85 1xfn n PRO 54 Cb 0.40 -1.71 0.00 0.00 -0.02 0.00 0.00 33.50 32.17 1xfn n PRO 54 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 1xfn n LYS 55 N -1.96 2.42 0.08 -0.52 5.02 -1.26 -0.86 118.16 121.08 1xfn n LYS 55 Ca 0.04 -0.06 0.12 0.00 -2.02 0.00 0.00 58.31 56.39 1xfn n LYS 55 Cb 0.28 -0.37 0.46 0.00 -0.02 0.00 0.00 35.03 35.37 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 -0.36 0.16 -0.26 1.97 1.13 -1.25 -3.57 117.38 115.20 1xfn n GLN 56 Ca 0.00 0.25 0.04 0.00 -1.94 0.00 0.00 57.00 55.35 1xfn n GLN 56 Cb 0.03 -1.73 0.15 0.00 0.11 0.00 0.00 30.24 28.81 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 -2.01 0.74 -2.82 5.09 0.24 -1.26 -4.84 118.33 113.47 1xfn n VAL 57 Ca 0.04 -0.50 -0.41 0.00 -2.04 0.00 0.00 64.34 61.44 1xfn n VAL 57 Cb 0.31 -0.05 -0.04 0.00 -1.47 0.00 0.00 33.84 32.60 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 -1.65 4.82 -1.33 1.34 1.01 -1.23 -2.85 121.20 121.31 1xfn s ILE 58 Ca 0.22 1.88 0.00 0.00 0.00 0.00 0.00 60.65 62.75 1xfn s ILE 58 Cb 0.14 -4.24 0.00 0.00 0.01 0.00 0.00 42.46 38.37 1xfn s ILE 58 CO 0.11 0.23 0.00 0.61 0.00 0.00 0.00 174.94 175.90 1xfn n GLY 59 N 2.76 0.35 3.23 6.18 0.00 -1.17 -4.96 105.19 111.58 1xfn n GLY 59 Ca 0.03 -0.30 -0.30 0.00 0.00 0.00 0.00 46.02 45.44 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 -4.21 2.43 -0.36 1.61 1.02 -1.13 -4.94 119.74 114.15 1xfn s LYS 60 Ca 0.00 -0.83 -0.29 0.00 0.02 0.00 0.00 55.97 54.88 1xfn s LYS 60 Cb 0.00 -2.03 0.02 0.00 -0.52 0.00 0.00 37.83 35.30 1xfn s LYS 60 CO 0.00 0.32 1.08 1.21 -0.92 0.00 0.00 175.35 177.03 1xfn s ASN 61 N -0.03 6.83 0.27 2.83 3.84 -1.26 -0.16 114.94 127.25 1xfn s ASN 61 Ca -0.06 0.86 -0.01 0.00 0.21 0.00 0.00 52.86 53.86 1xfn s ASN 61 Cb -0.14 -2.54 0.50 0.00 -0.55 0.00 0.00 41.25 38.52 1xfn s ASN 61 CO 0.04 -0.97 1.82 0.15 -2.79 0.00 0.00 177.10 175.35 1xfn h PHE 62 N 8.41 1.03 -0.01 0.43 3.04 -0.30 0.35 116.94 129.89 1xfn h PHE 62 Ca -0.21 0.03 0.00 0.00 3.98 0.00 0.00 57.97 61.77 1xfn h PHE 62 Cb 1.06 -0.32 0.00 0.00 2.56 0.00 0.00 35.95 39.25 1xfn h PHE 62 CO 0.87 0.41 0.00 1.19 -2.02 0.00 0.00 178.31 178.76 1xfn n PHE 63 N -4.67 0.01 0.01 0.41 3.01 -1.26 -1.38 117.46 113.60 1xfn n PHE 63 Ca 0.17 -0.01 0.00 0.00 1.01 0.00 0.00 57.45 58.62 1xfn n PHE 63 Cb 0.33 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.80 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 -0.75 0.00 0.00 -1.08 0.00 -0.54 -4.19 118.16 111.59 1xfn n LYS 64 Ca 0.15 0.00 0.00 0.00 0.00 0.00 0.00 58.31 58.46 1xfn n LYS 64 Cb 0.08 -0.45 0.00 0.00 0.00 0.00 0.00 35.03 34.66 1xfn n LYS 64 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.40 177.15 1xfn n ASP 65 N -3.04 0.00 -1.45 3.14 9.92 0.11 -4.29 116.55 120.94 1xfn n ASP 65 Ca 0.00 0.21 0.07 0.00 -0.53 0.00 0.00 54.79 54.54 1xfn n ASP 65 Cb 0.38 -0.08 0.31 0.00 -0.64 0.00 0.00 41.12 41.09 1xfn n ASP 65 CO 0.00 0.00 0.00 0.52 0.13 0.00 0.00 177.20 177.85 1xfn n VAL 66 N -0.75 1.74 -2.71 2.53 0.31 -1.21 -4.53 118.33 113.71 1xfn n VAL 66 Ca 0.00 -1.02 -0.04 0.00 -0.01 0.00 0.00 64.34 63.26 1xfn n VAL 66 Cb 0.00 -0.06 0.03 0.00 -0.91 0.00 0.00 33.84 32.91 1xfn n VAL 66 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1xfn n ALA 67 N 0.79 -2.84 -0.92 3.52 0.00 -0.48 -5.01 120.51 115.58 1xfn n ALA 67 Ca 0.22 -0.53 -0.17 0.00 0.00 0.00 0.00 53.44 52.96 1xfn n ALA 67 Cb 0.84 -2.45 0.19 0.00 0.00 0.00 0.00 19.45 18.03 1xfn n ALA 67 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1xfn n PRO 68 N 2.42 2.47 -0.25 0.00 -0.04 -1.26 -3.91 135.00 134.43 1xfn n PRO 68 Ca 0.12 -2.67 0.09 0.00 -0.04 0.00 0.00 63.50 60.99 1xfn n PRO 68 Cb 0.63 -2.06 0.16 0.00 -0.04 0.00 0.00 33.50 32.18 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 -1.29 0.00 -2.11 0.00 -1.04 -1.26 -4.86 114.28 103.72 1xfn n THR 70 Ca 0.16 0.00 -0.42 0.00 -2.04 0.00 0.00 64.05 61.75 1xfn n THR 70 Cb 0.66 -0.34 -0.03 0.00 -1.82 0.00 0.00 70.33 68.81 1xfn n THR 70 CO 0.00 0.00 0.00 1.51 -0.64 0.00 0.00 175.07 175.94 1xfn s ASP 71 N -3.96 6.73 -0.02 8.00 -4.77 -1.26 -4.11 116.67 117.27 1xfn s ASP 71 Ca 0.00 2.09 -0.30 0.00 -3.30 0.00 0.00 52.55 51.05 1xfn s ASP 71 Cb 0.00 -2.53 0.11 0.00 -1.09 0.00 0.00 42.92 39.40 1xfn s ASP 71 CO 0.00 -0.89 0.97 -0.94 0.70 0.00 0.00 175.17 175.01 1xfn s SER 72 N 3.04 -0.29 0.47 2.11 1.04 -1.26 -4.89 113.70 113.92 1xfn s SER 72 Ca 0.69 -0.05 0.13 0.00 0.48 0.00 0.00 55.95 57.20 1xfn s SER 72 Cb -0.30 0.34 1.09 0.00 0.10 0.00 0.00 66.02 67.25 1xfn s SER 72 CO 0.26 -0.57 2.08 -0.65 0.98 0.00 0.00 173.24 175.35 1xfn h PRO 73 N 2.00 0.14 -0.01 4.02 0.11 -1.93 0.39 132.00 136.72 1xfn h PRO 73 Ca -0.20 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.89 1xfn h PRO 73 Cb 1.22 -0.03 0.00 0.00 0.11 0.00 0.00 31.00 32.30 1xfn h PRO 73 CO 0.29 0.14 -0.27 -0.85 -0.21 0.00 0.00 178.00 177.10 1xfn n GLU 74 N -4.47 0.95 0.00 1.05 0.28 -1.26 -3.03 120.64 114.16 1xfn n GLU 74 Ca -0.01 -0.60 0.00 0.00 -0.16 0.00 0.00 57.16 56.38 1xfn n GLU 74 Cb 0.12 -1.49 0.00 0.00 1.43 0.00 0.00 31.44 31.51 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 -0.50 0.00 -0.33 -1.84 -0.00 -0.96 -4.58 117.46 109.24 1xfn n PHE 75 Ca 0.12 0.00 -0.02 0.00 -0.00 0.00 0.00 57.45 57.55 1xfn n PHE 75 Cb 0.37 0.11 0.13 0.00 -0.00 0.00 0.00 39.48 40.09 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 1.19 -0.92 -5.13 5.03 -0.77 0.02 116.97 116.39 1xfn h TYR 76 Ca 0.00 0.01 -0.01 0.00 2.58 0.00 0.00 58.73 61.31 1xfn h TYR 76 Cb 0.00 -0.40 -0.04 0.00 1.55 0.00 0.00 36.73 37.84 1xfn h TYR 76 CO 0.00 0.77 0.54 0.78 -1.32 0.00 0.00 178.16 178.93 1xfn h GLY 77 N 1.27 1.35 2.00 1.82 0.00 -0.38 -0.83 103.07 108.29 1xfn h GLY 77 Ca 0.34 -0.58 -0.09 0.00 0.00 0.00 0.00 47.33 47.00 1xfn h GLY 77 CO -0.07 0.56 -0.42 0.50 0.00 0.00 0.00 176.54 177.11 1xfn h LYS 78 N 1.28 0.00 -0.30 4.80 1.79 -1.29 -1.64 116.57 121.20 1xfn h LYS 78 Ca 0.33 0.00 -0.10 0.00 -2.18 0.00 0.00 60.65 58.70 1xfn h LYS 78 Cb -0.03 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 30.61 1xfn h LYS 78 CO -0.06 0.42 -0.24 0.35 -1.08 0.00 0.00 179.45 178.84 1xfn h PHE 79 N 0.00 0.64 0.00 -1.35 3.57 -0.24 -2.98 116.94 116.58 1xfn h PHE 79 Ca -0.00 -0.14 0.00 0.00 3.53 0.00 0.00 57.97 61.36 1xfn h PHE 79 Cb 1.00 -0.16 0.00 0.00 2.79 0.00 0.00 35.95 39.58 1xfn h PHE 79 CO 0.00 0.76 -0.34 1.63 -2.23 0.00 0.00 178.31 178.14 1xfn n LYS 80 N -4.12 0.28 0.01 1.11 4.76 -0.39 -3.88 118.16 115.93 1xfn n LYS 80 Ca -0.00 0.15 -0.10 0.00 -2.87 0.00 0.00 58.31 55.49 1xfn n LYS 80 Cb 0.41 -1.74 -0.03 0.00 -1.84 0.00 0.00 35.03 31.82 1xfn n LYS 80 CO 0.00 0.00 0.00 0.93 -1.37 0.00 0.00 177.40 176.96 1xfn h GLU 81 N 0.00 -0.22 -0.08 1.97 4.39 -1.15 0.30 114.58 119.80 1xfn h GLU 81 Ca 0.00 0.01 -0.15 0.00 0.34 0.00 0.00 59.36 59.56 1xfn h GLU 81 Cb 0.74 0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 29.43 1xfn h GLU 81 CO 0.00 -0.15 -0.62 0.78 -1.16 0.00 0.00 179.01 177.86 1xfn h GLY 82 N -0.23 0.31 0.92 -3.84 0.00 -1.70 -2.93 103.07 95.60 1xfn h GLY 82 Ca 0.09 -0.40 -0.01 0.00 0.00 0.00 0.00 47.33 47.01 1xfn h GLY 82 CO -0.24 0.36 -0.07 -2.08 0.00 0.00 0.00 176.54 174.50 1xfn h VAL 83 N 0.21 0.90 0.00 4.60 2.07 -1.58 0.95 116.25 123.39 1xfn h VAL 83 Ca -0.01 -0.18 -0.01 0.00 0.82 0.00 0.00 66.70 67.32 1xfn h VAL 83 Cb 1.14 1.01 -0.00 0.00 -1.52 0.00 0.00 31.29 31.92 1xfn h VAL 83 CO 0.10 0.04 -0.04 0.00 0.02 0.00 0.00 177.57 177.69 1xfn h ALA 84 N 0.55 1.10 -2.27 1.67 0.00 -0.93 -3.34 119.26 116.04 1xfn h ALA 84 Ca -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1xfn h ALA 84 Cb 0.23 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.01 1xfn h ALA 84 CO 0.03 0.06 0.00 -1.13 0.00 0.00 0.00 179.25 178.21 1xfn n SER 85 N -3.28 0.00 0.00 0.00 3.41 -1.10 -5.10 113.62 107.55 1xfn n SER 85 Ca -0.01 0.02 0.00 0.00 -0.26 0.00 0.00 58.87 58.62 1xfn n SER 85 Cb 0.21 -0.12 0.00 0.00 -0.26 0.00 0.00 64.21 64.04 1xfn n SER 85 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1xfn n GLY 86 N 2.28 -2.06 3.87 5.00 0.00 0.31 -5.10 105.19 109.49 1xfn n GLY 86 Ca 0.00 0.63 -0.35 0.00 0.00 0.00 0.00 46.02 46.30 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 1.23 6.60 -0.32 1.61 2.20 -1.23 -4.63 114.94 120.39 1xfn s ASN 87 Ca 0.00 0.72 0.04 0.00 -0.94 0.00 0.00 52.86 52.67 1xfn s ASN 87 Cb 0.00 -2.15 0.09 0.00 -2.00 0.00 0.00 41.25 37.19 1xfn s ASN 87 CO 0.00 0.20 0.01 -0.22 -2.94 0.00 0.00 177.10 174.15 1xfn s LEU 88 N -1.85 4.39 -0.31 3.54 2.96 -1.26 -4.42 118.68 121.72 1xfn s LEU 88 Ca 0.31 -1.95 0.01 0.00 -0.22 0.00 0.00 54.13 52.28 1xfn s LEU 88 Cb -0.14 -1.60 0.15 0.00 0.50 0.00 0.00 46.19 45.10 1xfn s LEU 88 CO 0.17 -0.33 0.35 0.20 -1.32 0.00 0.00 176.35 175.42 1xfn s ASN 89 N 0.96 1.23 0.17 3.68 0.01 -1.24 -1.22 114.94 118.53 1xfn s ASN 89 Ca 0.06 -0.89 -0.11 0.00 -0.71 0.00 0.00 52.86 51.21 1xfn s ASN 89 Cb -0.19 0.67 -0.00 0.00 0.41 0.00 0.00 41.25 42.14 1xfn s ASN 89 CO -0.07 -0.35 0.33 0.28 -1.51 0.00 0.00 177.10 175.78 1xfn s THR 90 N 2.16 0.06 -0.05 1.60 -1.32 -0.13 -4.98 115.64 112.98 1xfn s THR 90 Ca 0.11 -1.27 0.01 0.00 -1.21 0.00 0.00 61.69 59.34 1xfn s THR 90 Cb -0.14 -1.79 0.02 0.00 -1.51 0.00 0.00 72.50 69.08 1xfn s THR 90 CO -0.25 -0.26 -0.06 0.00 -2.21 0.00 0.00 174.62 171.84 1xfn s MET 91 N -3.95 1.04 0.16 7.08 0.23 -1.26 0.25 119.30 122.85 1xfn s MET 91 Ca 0.16 -0.18 -0.08 0.00 -1.03 0.00 0.00 55.69 54.56 1xfn s MET 91 Cb 0.02 -0.98 -0.01 0.00 -1.53 0.00 0.00 34.83 32.33 1xfn s MET 91 CO -0.01 -0.06 0.25 -0.59 -2.03 0.00 0.00 175.02 172.59 1xfn s PHE 92 N 0.86 0.46 -0.22 3.16 -0.12 -0.47 -4.94 117.98 116.72 1xfn s PHE 92 Ca -0.12 -0.83 -0.05 0.00 -0.05 0.00 0.00 56.93 55.88 1xfn s PHE 92 Cb -0.15 -0.12 -0.02 0.00 -0.63 0.00 0.00 43.02 42.11 1xfn s PHE 92 CO 0.01 -0.69 0.00 -1.21 -0.05 0.00 0.00 175.22 173.28 1xfn s GLU 93 N -3.98 3.54 0.10 1.99 2.02 -1.26 0.50 118.70 121.61 1xfn s GLU 93 Ca 0.18 -0.55 0.04 0.00 0.02 0.00 0.00 54.97 54.67 1xfn s GLU 93 Cb 0.04 -3.11 -0.03 0.00 0.10 0.00 0.00 34.13 31.13 1xfn s GLU 93 CO 0.00 -0.10 -0.12 -0.47 0.02 0.00 0.00 175.26 174.59 1xfn s TYR 94 N 1.30 1.15 0.00 1.61 6.14 -0.50 -4.96 117.35 122.08 1xfn s TYR 94 Ca 0.04 -0.58 -0.00 0.00 0.64 0.00 0.00 57.07 57.17 1xfn s TYR 94 Cb -0.15 -0.63 -0.04 0.00 0.42 0.00 0.00 41.96 41.57 1xfn s TYR 94 CO 0.01 0.04 0.07 0.99 0.64 0.00 0.00 175.55 177.30 1xfn s THR 95 N -2.08 4.66 -0.28 4.34 2.01 -1.26 -1.38 115.64 121.64 1xfn s THR 95 Ca 0.04 -0.45 0.01 0.00 0.31 0.00 0.00 61.69 61.61 1xfn s THR 95 Cb -0.05 -3.13 0.08 0.00 0.01 0.00 0.00 72.50 69.41 1xfn s THR 95 CO 0.01 0.34 0.01 -0.36 -0.69 0.00 0.00 174.62 173.93 1xfn s PHE 96 N -1.20 2.65 -0.13 4.92 0.08 0.38 -4.96 117.98 119.72 1xfn s PHE 96 Ca 0.23 -2.13 -0.02 0.00 0.12 0.00 0.00 56.93 55.13 1xfn s PHE 96 Cb -0.12 -2.01 0.04 0.00 -0.57 0.00 0.00 43.02 40.36 1xfn s PHE 96 CO 0.14 -0.85 0.02 0.16 -0.10 0.00 0.00 175.22 174.59 1xfn s ASP 97 N 1.30 2.23 0.00 1.36 1.47 -1.26 -2.74 116.67 119.03 1xfn s ASP 97 Ca 0.03 -0.44 0.00 0.00 1.18 0.00 0.00 52.55 53.31 1xfn s ASP 97 Cb -0.19 -0.51 0.00 0.00 -0.34 0.00 0.00 42.92 41.88 1xfn s ASP 97 CO -0.11 -0.25 0.00 0.00 0.68 0.00 0.00 175.17 175.49 1xfn n TYR 98 N 5.10 -0.01 -0.03 2.11 4.19 -1.26 -4.87 117.16 122.40 1xfn n TYR 98 Ca -0.08 0.00 -0.16 0.00 3.31 0.00 0.00 57.90 60.97 1xfn n TYR 98 Cb 0.49 0.00 -0.14 0.00 0.49 0.00 0.00 39.34 40.18 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 -1.05 0.70 -3.52 2.98 10.64 -1.26 -4.81 117.38 121.05 1xfn n GLN 99 Ca 0.00 0.24 -0.35 0.00 -1.83 0.00 0.00 57.00 55.05 1xfn n GLN 99 Cb 0.00 -1.70 -0.06 0.00 -0.86 0.00 0.00 30.24 27.63 1xfn n GLN 99 CO 0.00 0.00 0.00 1.41 -1.83 0.00 0.00 177.06 176.64 1xfn s MET 100 N -2.56 3.83 0.86 2.61 1.75 -1.26 -5.09 119.30 119.44 1xfn s MET 100 Ca -0.17 0.28 -0.10 0.00 -1.25 0.00 0.00 55.69 54.44 1xfn s MET 100 Cb 0.07 -3.02 0.11 0.00 2.84 0.00 0.00 34.83 34.83 1xfn s MET 100 CO 0.77 0.57 1.12 0.95 -0.65 0.00 0.00 175.02 177.78 1xfn s THR 101 N -1.35 2.60 -0.82 10.11 -4.23 -1.26 -4.07 115.64 116.61 1xfn s THR 101 Ca 0.32 0.20 -0.21 0.00 -1.18 0.00 0.00 61.69 60.82 1xfn s THR 101 Cb -0.15 -2.42 -0.18 0.00 1.34 0.00 0.00 72.50 71.09 1xfn s THR 101 CO 0.17 -0.26 2.07 -2.65 -0.54 0.00 0.00 174.62 173.42 1xfn n PRO 102 N -3.94 0.23 -3.98 3.99 -0.02 -1.26 -4.57 135.00 125.44 1xfn n PRO 102 Ca 0.10 -0.96 -0.32 0.00 -2.02 0.00 0.00 63.50 60.30 1xfn n PRO 102 Cb 0.53 -3.09 -0.05 0.00 -0.02 0.00 0.00 33.50 30.86 1xfn n PRO 102 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 1xfn s THR 103 N 12.04 5.08 -0.09 3.45 -4.23 -1.11 -4.94 115.64 125.83 1xfn s THR 103 Ca 0.81 -0.40 0.04 0.00 -1.18 0.00 0.00 61.69 60.96 1xfn s THR 103 Cb -0.17 -3.40 0.00 0.00 1.34 0.00 0.00 72.50 70.27 1xfn s THR 103 CO 0.17 0.25 -0.22 -0.75 -0.54 0.00 0.00 174.62 173.52 1xfn s LYS 104 N -2.12 2.83 0.30 3.99 2.20 -1.26 -0.47 119.74 125.21 1xfn s LYS 104 Ca 0.29 -0.82 0.08 0.00 -0.36 0.00 0.00 55.97 55.16 1xfn s LYS 104 Cb -0.12 -2.16 -0.06 0.00 -1.51 0.00 0.00 37.83 33.97 1xfn s LYS 104 CO 0.21 0.17 -0.09 0.14 -0.36 0.00 0.00 175.35 175.42 1xfn s VAL 105 N 0.35 1.97 -0.36 4.02 -7.23 -0.48 -3.51 120.40 115.16 1xfn s VAL 105 Ca -0.17 -2.19 -0.11 0.00 -1.81 0.00 0.00 61.98 57.70 1xfn s VAL 105 Cb -0.17 -2.50 0.02 0.00 0.56 0.00 0.00 36.38 34.28 1xfn s VAL 105 CO 0.08 -0.28 0.19 -0.75 -0.31 0.00 0.00 175.10 174.04 1xfn s LYS 106 N -3.66 2.98 -0.13 4.82 2.20 0.17 -1.42 119.74 124.71 1xfn s LYS 106 Ca 0.30 -0.98 -0.05 0.00 -0.36 0.00 0.00 55.97 54.89 1xfn s LYS 106 Cb 0.02 -3.69 -0.04 0.00 -1.51 0.00 0.00 37.83 32.61 1xfn s LYS 106 CO 0.14 -0.62 0.05 0.54 -0.36 0.00 0.00 175.35 175.10 1xfn s VAL 107 N 1.57 4.75 -0.28 4.02 0.11 0.18 -0.33 120.40 130.43 1xfn s VAL 107 Ca 0.03 -0.07 -0.04 0.00 -2.93 0.00 0.00 61.98 58.97 1xfn s VAL 107 Cb -0.19 -3.06 0.02 0.00 -1.53 0.00 0.00 36.38 31.62 1xfn s VAL 107 CO 0.07 0.56 0.01 -2.28 -3.33 0.00 0.00 175.10 170.13 1xfn s HIS 108 N -0.51 3.13 -0.17 1.54 2.46 0.16 -1.36 115.29 120.54 1xfn s HIS 108 Ca 0.10 -1.33 -0.09 0.00 0.47 0.00 0.00 55.06 54.21 1xfn s HIS 108 Cb -0.12 -2.16 -0.05 0.00 -0.13 0.00 0.00 32.58 30.13 1xfn s HIS 108 CO 0.02 -0.67 0.13 1.41 -2.47 0.00 0.00 174.74 173.16 1xfn s MET 109 N 1.40 3.89 0.10 2.88 1.75 0.14 -0.57 119.30 128.89 1xfn s MET 109 Ca 0.01 -0.20 0.02 0.00 -1.25 0.00 0.00 55.69 54.26 1xfn s MET 109 Cb -0.17 -3.31 -0.04 0.00 2.84 0.00 0.00 34.83 34.14 1xfn s MET 109 CO -0.01 0.47 -0.07 0.15 -0.65 0.00 0.00 175.02 174.92 1xfn s LYS 110 N -0.15 0.83 -0.25 4.11 -0.14 0.03 -0.95 119.74 123.23 1xfn s LYS 110 Ca 0.10 -1.32 -0.08 0.00 -1.36 0.00 0.00 55.97 53.31 1xfn s LYS 110 Cb -0.11 -0.22 -0.03 0.00 -1.68 0.00 0.00 37.83 35.78 1xfn s LYS 110 CO 0.00 -0.01 0.09 0.21 -0.76 0.00 0.00 175.35 174.88 1xfn s LYS 111 N -3.75 3.74 -0.49 1.68 2.20 -0.35 0.18 119.74 122.94 1xfn s LYS 111 Ca 0.11 -0.44 -0.08 0.00 -0.36 0.00 0.00 55.97 55.21 1xfn s LYS 111 Cb 0.05 -3.37 0.12 0.00 -1.51 0.00 0.00 37.83 33.12 1xfn s LYS 111 CO -0.04 -0.14 0.35 0.00 -0.36 0.00 0.00 175.35 175.15 1xfn s ALA 112 N 1.51 3.40 -0.02 3.13 0.00 0.88 -4.80 121.76 125.85 1xfn s ALA 112 Ca 0.06 -2.62 0.31 0.00 0.00 0.00 0.00 51.96 49.72 1xfn s ALA 112 Cb -0.15 -2.78 1.20 0.00 0.00 0.00 0.00 23.12 21.39 1xfn s ALA 112 CO 0.05 -1.92 1.91 1.25 0.00 0.00 0.00 175.76 177.05 1xfn h LEU 113 N 8.27 0.00 -7.95 0.00 5.85 -1.96 -0.24 115.31 119.28 1xfn h LEU 113 Ca -0.17 0.00 -0.45 0.00 0.84 0.00 0.00 57.88 58.10 1xfn h LEU 113 Cb 1.06 0.00 -0.05 0.00 0.37 0.00 0.00 40.66 42.04 1xfn h LEU 113 CO 0.82 0.00 1.44 -0.44 -0.34 0.00 0.00 178.44 179.92 1xfn s SER 114 N -5.64 5.66 0.00 1.25 0.01 -1.26 -2.51 113.70 111.20 1xfn s SER 114 Ca 0.02 -1.88 0.00 0.00 1.31 0.00 0.00 55.95 55.41 1xfn s SER 114 Cb 0.08 -2.58 0.00 0.00 0.21 0.00 0.00 66.02 63.73 1xfn s SER 114 CO 0.55 -2.41 0.00 0.61 0.41 0.00 0.00 173.24 172.40 1xfn n GLY 115 N 5.75 1.34 3.77 3.44 0.00 -1.26 -4.71 105.19 113.51 1xfn n GLY 115 Ca 0.46 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 46.21 1xfn n GLY 115 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1xfn n ASP 116 N 0.00 -4.94 -0.90 1.61 9.92 -1.04 -4.95 116.55 116.24 1xfn n ASP 116 Ca 0.00 -0.69 0.00 0.00 -0.53 0.00 0.00 54.79 53.57 1xfn n ASP 116 Cb 0.00 -4.35 0.00 0.00 -0.64 0.00 0.00 41.12 36.13 1xfn n ASP 116 CO 0.00 0.00 0.00 -1.54 0.13 0.00 0.00 177.20 175.79 1xfn n SER 117 N -2.93 0.52 -4.11 -2.24 3.41 -0.11 -4.25 113.62 103.92 1xfn n SER 117 Ca -0.01 -0.71 -0.13 0.00 -0.26 0.00 0.00 58.87 57.76 1xfn n SER 117 Cb 0.56 0.00 -0.11 0.00 -0.26 0.00 0.00 64.21 64.40 1xfn n SER 117 CO 0.00 0.00 0.00 -0.31 -0.16 0.00 0.00 175.04 174.57 1xfn s TYR 118 N -1.38 0.79 -0.46 7.33 1.51 0.35 -0.08 117.35 125.41 1xfn s TYR 118 Ca 0.00 -0.64 -0.13 0.00 -1.01 0.00 0.00 57.07 55.29 1xfn s TYR 118 Cb 0.00 -0.46 0.08 0.00 -0.11 0.00 0.00 41.96 41.47 1xfn s TYR 118 CO 0.00 -0.09 0.36 -1.58 -1.11 0.00 0.00 175.55 173.12 1xfn s TRP 119 N -2.16 3.29 -0.23 2.71 0.52 0.13 -1.22 118.94 121.98 1xfn s TRP 119 Ca -0.02 -1.24 -0.10 0.00 0.02 0.00 0.00 56.10 54.76 1xfn s TRP 119 Cb -0.05 -3.19 -0.05 0.00 -1.15 0.00 0.00 33.47 29.03 1xfn s TRP 119 CO -0.01 -0.85 0.15 0.54 0.02 0.00 0.00 176.95 176.79 1xfn s VAL 120 N 1.54 5.31 -0.04 4.03 0.11 0.30 -0.79 120.40 130.86 1xfn s VAL 120 Ca 0.04 0.16 0.06 0.00 -2.93 0.00 0.00 61.98 59.31 1xfn s VAL 120 Cb -0.25 -3.47 -0.01 0.00 -1.53 0.00 0.00 36.38 31.12 1xfn s VAL 120 CO 0.04 0.36 -0.23 -0.36 -3.33 0.00 0.00 175.10 171.58 1xfn s PHE 121 N 0.96 2.19 -0.07 1.54 0.40 0.27 -0.36 117.98 122.91 1xfn s PHE 121 Ca 0.07 -0.56 -0.03 0.00 -0.60 0.00 0.00 56.93 55.81 1xfn s PHE 121 Cb -0.13 -1.43 -0.04 0.00 0.51 0.00 0.00 43.02 41.93 1xfn s PHE 121 CO 0.04 -0.14 0.05 0.14 0.70 0.00 0.00 175.22 176.01 1xfn s VAL 122 N -0.27 4.69 -0.30 -0.44 -7.23 -0.95 0.37 120.40 116.27 1xfn s VAL 122 Ca 0.01 -0.19 0.02 0.00 -1.81 0.00 0.00 61.98 60.01 1xfn s VAL 122 Cb -0.12 -3.04 0.09 0.00 0.56 0.00 0.00 36.38 33.87 1xfn s VAL 122 CO 0.02 0.54 0.02 -0.54 -0.31 0.00 0.00 175.10 174.82 1xfn s LYS 123 N -1.15 1.41 -0.15 4.82 -0.14 0.55 -4.48 119.74 120.60 1xfn s LYS 123 Ca 0.16 -1.41 -0.29 0.00 -1.36 0.00 0.00 55.97 53.07 1xfn s LYS 123 Cb -0.12 -2.74 -0.02 0.00 -1.68 0.00 0.00 37.83 33.28 1xfn s LYS 123 CO 0.06 -0.83 1.26 -0.98 -0.76 0.00 0.00 175.35 174.11 1xfn s ARG 124 N 1.21 4.25 0.00 1.68 1.70 -1.26 0.43 118.95 126.96 1xfn s ARG 124 Ca 0.04 1.68 0.00 0.00 -0.47 0.00 0.00 55.73 56.98 1xfn s ARG 124 Cb -0.19 -3.74 0.00 0.00 -0.57 0.00 0.00 34.95 30.45 1xfn s ARG 124 CO -0.11 -0.67 0.00 1.33 -1.08 0.00 0.00 175.30 174.76