#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 0.95 0.00 -1.18 0.00 -1.26 -5.12 120.51 113.89 1xfn n ALA 27 Ca 0.00 -0.87 0.00 0.00 0.00 0.00 0.00 53.44 52.57 1xfn n ALA 27 Cb 0.00 0.04 0.00 0.00 0.00 0.00 0.00 19.45 19.49 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 -4.40 0.00 -3.64 0.00 1.16 -1.26 -5.11 117.46 104.20 1xfn n PHE 28 Ca -0.27 0.00 -0.39 0.00 -1.87 0.00 0.00 57.45 54.92 1xfn n PHE 28 Cb 0.62 0.00 -0.12 0.00 -1.61 0.00 0.00 39.48 38.38 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 0.00 1.88 -0.23 4.97 0.00 -0.48 -4.04 107.32 109.41 1xfn s GLY 29 Ca 0.00 -1.41 0.02 0.00 0.00 0.00 0.00 44.72 43.33 1xfn s GLY 29 CO 0.00 0.71 -0.14 0.00 0.00 0.00 0.00 173.10 173.67 1xfn s ALA 30 N 1.62 2.49 0.08 3.20 0.00 -1.26 -0.08 121.76 127.80 1xfn s ALA 30 Ca 0.04 -1.58 0.10 0.00 0.00 0.00 0.00 51.96 50.53 1xfn s ALA 30 Cb -0.17 -1.45 -0.03 0.00 0.00 0.00 0.00 23.12 21.46 1xfn s ALA 30 CO 0.07 -0.90 -0.26 0.42 0.00 0.00 0.00 175.76 175.08 1xfn s ILE 31 N 1.17 2.16 -0.07 0.00 1.01 0.39 0.17 121.20 126.03 1xfn s ILE 31 Ca -0.04 -1.52 0.03 0.00 0.00 0.00 0.00 60.65 59.13 1xfn s ILE 31 Cb -0.18 -1.88 -0.02 0.00 0.01 0.00 0.00 42.46 40.40 1xfn s ILE 31 CO -0.08 0.26 -0.17 -1.58 0.00 0.00 0.00 174.94 173.37 1xfn s GLN 32 N -1.53 2.72 0.09 2.79 0.74 -1.03 0.19 119.66 123.63 1xfn s GLN 32 Ca 0.12 -0.75 -0.10 0.00 0.05 0.00 0.00 55.36 54.68 1xfn s GLN 32 Cb -0.10 -2.38 0.00 0.00 1.10 0.00 0.00 33.01 31.64 1xfn s GLN 32 CO 0.03 0.46 0.22 -0.48 -0.55 0.00 0.00 175.29 174.98 1xfn s LEU 33 N -0.32 1.26 0.38 3.68 2.34 -0.31 0.05 118.68 125.76 1xfn s LEU 33 Ca 0.02 -0.56 0.07 0.00 0.06 0.00 0.00 54.13 53.72 1xfn s LEU 33 Cb -0.13 1.15 -0.01 0.00 -0.56 0.00 0.00 46.19 46.64 1xfn s LEU 33 CO 0.02 -0.72 0.44 1.51 -1.06 0.00 0.00 176.35 176.54 1xfn s ASP 34 N -2.75 5.52 0.48 1.48 1.47 -0.87 0.10 116.67 122.11 1xfn s ASP 34 Ca 0.03 -0.45 0.32 0.00 1.18 0.00 0.00 52.55 53.64 1xfn s ASP 34 Cb 0.04 -0.85 1.76 0.00 -0.34 0.00 0.00 42.92 43.53 1xfn s ASP 34 CO -0.10 -0.57 1.99 1.23 0.68 0.00 0.00 175.17 178.40 1xfn h GLY 35 N 0.92 0.00 1.01 2.12 0.00 -1.92 0.06 103.07 105.26 1xfn h GLY 35 Ca -0.43 0.00 -0.03 0.00 0.00 0.00 0.00 47.33 46.87 1xfn h GLY 35 CO 0.53 0.00 -1.07 -0.55 0.00 0.00 0.00 176.54 175.44 1xfn h ASP 36 N 0.00 0.00 0.00 0.19 3.32 -1.98 -3.48 116.42 114.47 1xfn h ASP 36 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1xfn h ASP 36 Cb 0.01 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.56 1xfn h ASP 36 CO 0.00 0.12 0.00 0.61 -1.72 0.00 0.00 179.24 178.25 1xfn n GLY 37 N 1.22 1.10 3.71 2.75 0.00 0.01 -4.95 105.19 109.03 1xfn n GLY 37 Ca -0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.58 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 6.91 0.25 1.61 0.01 -1.26 -0.11 114.94 121.38 1xfn s ASN 38 Ca 0.00 2.18 -0.22 0.00 -0.71 0.00 0.00 52.86 54.10 1xfn s ASN 38 Cb 0.00 -2.58 -0.09 0.00 0.41 0.00 0.00 41.25 38.99 1xfn s ASN 38 CO 0.00 -0.61 0.81 -0.63 -1.51 0.00 0.00 177.10 175.16 1xfn s ILE 39 N 1.37 4.42 0.00 0.60 1.01 0.53 -2.04 121.20 127.09 1xfn s ILE 39 Ca 0.62 1.52 0.00 0.00 0.00 0.00 0.00 60.65 62.79 1xfn s ILE 39 Cb -0.33 -3.94 0.00 0.00 0.01 0.00 0.00 42.46 38.20 1xfn s ILE 39 CO 0.29 0.21 0.00 0.18 0.00 0.00 0.00 174.94 175.62 1xfn n LEU 40 N 0.74 0.25 -3.69 2.97 7.99 0.11 -3.63 117.00 121.74 1xfn n LEU 40 Ca -0.01 0.03 -0.14 0.00 -0.01 0.00 0.00 56.01 55.88 1xfn n LEU 40 Cb 0.50 -0.23 -0.08 0.00 -0.11 0.00 0.00 43.42 43.50 1xfn n LEU 40 CO 0.44 -0.23 0.17 0.00 -1.51 0.00 0.00 177.39 176.26 1xfn s GLN 41 N -0.45 0.69 0.36 3.23 0.00 -1.25 -4.26 119.66 117.97 1xfn s GLN 41 Ca 0.00 0.32 -0.05 0.00 -0.00 0.00 0.00 55.36 55.64 1xfn s GLN 41 Cb 0.00 0.32 -0.05 0.00 0.00 0.00 0.00 33.01 33.29 1xfn s GLN 41 CO 0.00 -0.15 0.64 0.71 0.00 0.00 0.00 175.29 176.48 1xfn s TYR 42 N -0.51 3.50 0.68 9.60 4.12 -1.26 -2.45 117.35 131.03 1xfn s TYR 42 Ca -0.06 0.68 -0.14 0.00 0.02 0.00 0.00 57.07 57.57 1xfn s TYR 42 Cb -0.03 -2.16 0.01 0.00 -1.52 0.00 0.00 41.96 38.26 1xfn s TYR 42 CO 0.04 0.02 1.10 1.21 0.02 0.00 0.00 175.55 177.93 1xfn s ASN 43 N -3.54 5.06 0.41 2.29 2.47 0.13 -4.70 114.94 117.05 1xfn s ASN 43 Ca 0.45 1.91 0.10 0.00 0.42 0.00 0.00 52.86 55.75 1xfn s ASN 43 Cb -0.10 -2.54 0.93 0.00 -1.45 0.00 0.00 41.25 38.09 1xfn s ASN 43 CO 0.35 -1.66 2.00 0.00 -3.72 0.00 0.00 177.10 174.06 1xfn h ALA 44 N -0.25 1.87 0.14 1.71 0.00 -1.91 -0.50 119.26 120.32 1xfn h ALA 44 Ca -0.46 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.43 1xfn h ALA 44 Cb 1.24 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.90 1xfn h ALA 44 CO 0.54 0.04 -0.07 0.00 0.00 0.00 0.00 179.25 179.76 1xfn h ALA 45 N 1.70 -0.19 -0.46 0.00 0.00 -1.92 -2.67 119.26 115.73 1xfn h ALA 45 Ca 0.24 -0.22 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 1xfn h ALA 45 Cb 0.31 0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.15 1xfn h ALA 45 CO -0.07 -0.36 0.26 1.49 0.00 0.00 0.00 179.25 180.57 1xfn h GLU 46 N -0.68 0.64 -0.09 0.00 4.57 -1.53 -2.54 114.58 114.96 1xfn h GLU 46 Ca -0.02 -0.07 -0.18 0.00 -1.18 0.00 0.00 59.36 57.91 1xfn h GLU 46 Cb 0.50 -0.13 -0.01 0.00 -0.16 0.00 0.00 28.75 28.96 1xfn h GLU 46 CO 0.03 0.50 -0.70 0.78 -1.18 0.00 0.00 179.01 178.44 1xfn h GLY 47 N 0.61 0.44 0.78 1.92 0.00 -1.23 -2.62 103.07 102.97 1xfn h GLY 47 Ca 0.16 -0.60 -0.06 0.00 0.00 0.00 0.00 47.33 46.83 1xfn h GLY 47 CO -0.03 0.53 -0.14 -1.80 0.00 0.00 0.00 176.54 175.11 1xfn h ASP 48 N 0.28 0.42 0.17 0.19 1.82 -1.29 -0.59 116.42 117.42 1xfn h ASP 48 Ca -0.02 -0.45 -0.01 0.00 -0.39 0.00 0.00 57.03 56.15 1xfn h ASP 48 Cb 1.26 -0.12 0.00 0.00 0.68 0.00 0.00 39.33 41.15 1xfn h ASP 48 CO 0.12 0.79 -0.08 0.40 -1.61 0.00 0.00 179.24 178.86 1xfn h ILE 49 N 0.06 0.67 0.07 2.25 1.08 -1.53 -3.36 117.51 116.75 1xfn h ILE 49 Ca 0.03 -1.13 -0.00 0.00 -0.39 0.00 0.00 64.86 63.37 1xfn h ILE 49 Cb 0.65 1.16 0.00 0.00 -3.07 0.00 0.00 36.82 35.57 1xfn h ILE 49 CO 0.04 0.19 -0.04 0.74 -0.69 0.00 0.00 178.15 178.39 1xfn h THR 50 N -0.94 1.06 0.00 -0.27 2.02 -1.58 -3.48 112.91 109.73 1xfn h THR 50 Ca -0.02 -0.47 0.00 0.00 0.77 0.00 0.00 66.41 66.68 1xfn h THR 50 Cb 0.48 1.37 0.00 0.00 -1.74 0.00 0.00 68.15 68.26 1xfn h THR 50 CO 0.04 0.12 0.00 0.61 0.37 0.00 0.00 175.52 176.66 1xfn n GLY 51 N -0.55 0.96 2.58 2.16 0.00 -0.56 -5.09 105.19 104.69 1xfn n GLY 51 Ca -0.08 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.65 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 0.67 0.42 1.61 1.81 -0.34 -5.05 118.95 118.07 1xfn s ARG 52 Ca 0.00 -1.27 -0.26 0.00 -1.72 0.00 0.00 55.73 52.48 1xfn s ARG 52 Cb 0.00 -1.62 -0.10 0.00 -0.45 0.00 0.00 34.95 32.78 1xfn s ARG 52 CO 0.00 -1.12 1.35 -0.25 -0.68 0.00 0.00 175.30 174.59 1xfn n ASP 53 N 4.31 2.94 -4.60 0.23 8.00 -1.26 -4.11 116.55 122.06 1xfn n ASP 53 Ca 0.05 1.13 -0.46 0.00 0.71 0.00 0.00 54.79 56.22 1xfn n ASP 53 Cb 0.38 -1.54 -0.04 0.00 -0.02 0.00 0.00 41.12 39.89 1xfn n ASP 53 CO 0.00 0.00 0.00 -2.65 -0.39 0.00 0.00 177.20 174.16 1xfn n PRO 54 N 0.06 1.94 -1.01 -0.24 -0.02 -1.26 -1.67 135.00 132.79 1xfn n PRO 54 Ca 0.05 0.62 -0.00 0.00 -2.02 0.00 0.00 63.50 62.15 1xfn n PRO 54 Cb 0.40 -2.86 -0.00 0.00 -0.02 0.00 0.00 33.50 31.02 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 7.86 -0.25 -0.11 -0.52 5.02 -1.26 -4.83 118.16 124.07 1xfn n LYS 55 Ca 0.29 0.15 0.11 0.00 -2.02 0.00 0.00 58.31 56.84 1xfn n LYS 55 Cb 0.35 -3.42 0.33 0.00 -0.02 0.00 0.00 35.03 32.27 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 -2.55 1.90 -0.33 1.97 1.13 -0.67 -3.96 117.38 114.87 1xfn n GLN 56 Ca -0.00 -1.35 0.07 0.00 -1.94 0.00 0.00 57.00 53.77 1xfn n GLN 56 Cb 0.07 -1.41 0.21 0.00 0.11 0.00 0.00 30.24 29.22 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 0.58 1.64 -2.72 5.09 0.24 -1.26 -4.90 118.33 117.01 1xfn n VAL 57 Ca 0.17 -1.41 -0.42 0.00 -2.04 0.00 0.00 64.34 60.63 1xfn n VAL 57 Cb 0.39 0.13 -0.03 0.00 -1.47 0.00 0.00 33.84 32.86 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 -1.89 4.85 0.00 1.34 1.01 -1.24 -2.11 121.20 123.16 1xfn s ILE 58 Ca 0.34 2.01 0.00 0.00 0.00 0.00 0.00 60.65 63.00 1xfn s ILE 58 Cb 0.23 -4.30 0.00 0.00 0.01 0.00 0.00 42.46 38.40 1xfn s ILE 58 CO 0.13 0.11 0.00 0.61 0.00 0.00 0.00 174.94 175.79 1xfn n GLY 59 N 2.99 2.21 3.72 6.18 0.00 -1.24 -4.95 105.19 114.10 1xfn n GLY 59 Ca 0.07 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.69 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 -0.18 4.45 -0.39 1.61 1.02 -0.90 -4.86 119.74 120.49 1xfn s LYS 60 Ca 0.00 0.93 -0.23 0.00 0.02 0.00 0.00 55.97 56.70 1xfn s LYS 60 Cb 0.00 -3.42 0.01 0.00 -0.52 0.00 0.00 37.83 33.90 1xfn s LYS 60 CO 0.00 0.12 0.77 1.21 -0.92 0.00 0.00 175.35 176.53 1xfn s ASN 61 N 0.58 6.49 0.06 2.83 3.84 -1.25 -0.34 114.94 127.14 1xfn s ASN 61 Ca 0.38 0.17 -0.18 0.00 0.21 0.00 0.00 52.86 53.44 1xfn s ASN 61 Cb -0.18 -2.38 -0.07 0.00 -0.55 0.00 0.00 41.25 38.06 1xfn s ASN 61 CO 0.19 -0.78 1.30 0.15 -2.79 0.00 0.00 177.10 175.17 1xfn h PHE 62 N 8.65 -0.89 -0.37 0.43 3.04 -0.86 0.20 116.94 127.14 1xfn h PHE 62 Ca -0.25 0.04 -0.17 0.00 3.98 0.00 0.00 57.97 61.57 1xfn h PHE 62 Cb 1.09 0.40 -0.10 0.00 2.56 0.00 0.00 35.95 39.90 1xfn h PHE 62 CO 0.79 -0.29 0.21 1.97 -2.02 0.00 0.00 178.31 178.97 1xfn n PHE 63 N -4.11 1.15 0.00 0.41 1.16 -1.25 -1.97 117.46 112.84 1xfn n PHE 63 Ca -0.03 -0.89 0.00 0.00 -1.87 0.00 0.00 57.45 54.66 1xfn n PHE 63 Cb 0.20 -0.48 0.00 0.00 -1.61 0.00 0.00 39.48 37.59 1xfn n PHE 63 CO 0.00 0.00 0.00 1.17 -1.87 0.00 0.00 176.76 176.06 1xfn n LYS 64 N -0.08 0.00 0.00 3.97 4.81 -1.06 -4.35 118.16 121.45 1xfn n LYS 64 Ca 0.21 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.65 1xfn n LYS 64 Cb 0.90 -0.32 0.00 0.00 0.02 0.00 0.00 35.03 35.64 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 -1.74 0.00 -1.15 3.14 2.03 0.66 -4.69 116.55 114.80 1xfn n ASP 65 Ca 0.00 0.04 0.05 0.00 0.52 0.00 0.00 54.79 55.40 1xfn n ASP 65 Cb 0.00 -0.15 0.23 0.00 -0.72 0.00 0.00 41.12 40.48 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 -1.59 1.27 -2.94 5.18 0.24 -1.23 -4.54 118.33 114.72 1xfn n VAL 66 Ca 0.00 -0.75 -0.01 0.00 -2.04 0.00 0.00 64.34 61.54 1xfn n VAL 66 Cb 0.00 -0.12 0.00 0.00 -1.47 0.00 0.00 33.84 32.25 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 -1.82 -3.00 -1.80 2.33 0.00 -0.83 -5.02 121.76 111.62 1xfn s ALA 67 Ca 0.32 0.32 0.26 0.00 0.00 0.00 0.00 51.96 52.86 1xfn s ALA 67 Cb 0.22 -2.82 0.70 0.00 0.00 0.00 0.00 23.12 21.21 1xfn s ALA 67 CO 0.14 -2.32 1.53 -0.35 0.00 0.00 0.00 175.76 174.76 1xfn n PRO 68 N 3.67 0.90 0.10 0.00 -0.04 -1.26 -3.28 135.00 135.08 1xfn n PRO 68 Ca 0.12 -0.55 0.12 0.00 -0.04 0.00 0.00 63.50 63.14 1xfn n PRO 68 Cb 0.59 -1.49 0.46 0.00 -0.04 0.00 0.00 33.50 33.02 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 -2.11 1.71 -2.12 0.00 -1.04 -1.24 -4.68 114.28 104.80 1xfn n THR 70 Ca 0.04 -0.69 -0.43 0.00 -2.04 0.00 0.00 64.05 60.93 1xfn n THR 70 Cb 0.29 -1.51 -0.02 0.00 -1.82 0.00 0.00 70.33 67.27 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 -6.73 6.05 -0.01 8.00 -4.77 -1.26 -4.09 116.67 113.86 1xfn s ASP 71 Ca -0.19 1.15 -0.28 0.00 -3.30 0.00 0.00 52.55 49.92 1xfn s ASP 71 Cb 0.07 -2.53 0.09 0.00 -1.09 0.00 0.00 42.92 39.46 1xfn s ASP 71 CO 0.77 -1.61 0.75 -0.44 0.70 0.00 0.00 175.17 175.34 1xfn s SER 72 N 5.33 -0.54 0.39 2.11 0.01 -1.26 -4.93 113.70 114.82 1xfn s SER 72 Ca 0.74 0.36 0.11 0.00 1.31 0.00 0.00 55.95 58.47 1xfn s SER 72 Cb -0.20 0.49 0.90 0.00 0.21 0.00 0.00 66.02 67.43 1xfn s SER 72 CO 0.33 -0.66 1.92 -0.65 0.41 0.00 0.00 173.24 174.59 1xfn h PRO 73 N 2.51 0.56 0.00 12.44 0.11 -1.93 0.34 132.00 146.04 1xfn h PRO 73 Ca -0.27 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.81 1xfn h PRO 73 Cb 1.20 -0.13 0.00 0.00 0.11 0.00 0.00 31.00 32.19 1xfn h PRO 73 CO 0.36 0.37 0.00 1.05 -0.21 0.00 0.00 178.00 179.57 1xfn h GLU 74 N 0.58 0.00 0.00 1.05 4.11 -1.95 -2.87 114.58 115.51 1xfn h GLU 74 Ca 0.37 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.80 1xfn h GLU 74 Cb 0.64 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.89 1xfn h GLU 74 CO -0.14 0.00 0.00 0.34 0.07 0.00 0.00 179.01 179.28 1xfn n PHE 75 N -2.48 0.00 -0.23 2.06 -0.00 -0.50 -4.65 117.46 111.67 1xfn n PHE 75 Ca 0.03 0.00 0.01 0.00 -0.00 0.00 0.00 57.45 57.50 1xfn n PHE 75 Cb 0.34 0.07 0.25 0.00 -0.00 0.00 0.00 39.48 40.14 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 0.95 -0.55 -5.13 5.03 -0.62 0.95 116.97 117.60 1xfn h TYR 76 Ca 0.00 0.02 0.02 0.00 2.58 0.00 0.00 58.73 61.35 1xfn h TYR 76 Cb 0.00 -0.32 -0.03 0.00 1.55 0.00 0.00 36.73 37.93 1xfn h TYR 76 CO 0.00 0.58 0.35 0.78 -1.32 0.00 0.00 178.16 178.55 1xfn h GLY 77 N 1.01 0.78 1.81 1.82 0.00 -0.73 0.17 103.07 107.93 1xfn h GLY 77 Ca 0.30 -0.27 -0.17 0.00 0.00 0.00 0.00 47.33 47.19 1xfn h GLY 77 CO -0.07 0.24 -0.73 0.50 0.00 0.00 0.00 176.54 176.48 1xfn h LYS 78 N 0.70 0.18 -0.66 4.80 1.79 -1.16 -0.62 116.57 121.60 1xfn h LYS 78 Ca 0.21 -0.16 0.01 0.00 -2.18 0.00 0.00 60.65 58.53 1xfn h LYS 78 Cb -0.03 0.04 -0.03 0.00 -1.58 0.00 0.00 32.23 30.63 1xfn h LYS 78 CO -0.07 0.83 0.43 0.35 -1.08 0.00 0.00 179.45 179.91 1xfn h PHE 79 N 0.12 0.84 0.00 -1.35 3.57 -0.39 -2.30 116.94 117.42 1xfn h PHE 79 Ca -0.02 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.49 1xfn h PHE 79 Cb 1.30 -0.28 0.00 0.00 2.79 0.00 0.00 35.95 39.75 1xfn h PHE 79 CO 0.02 0.53 -0.04 0.87 -2.23 0.00 0.00 178.31 177.46 1xfn h LYS 80 N 0.90 0.00 -0.42 1.11 1.79 -0.84 -3.19 116.57 115.91 1xfn h LYS 80 Ca 0.24 0.00 -0.11 0.00 -2.18 0.00 0.00 60.65 58.60 1xfn h LYS 80 Cb -0.09 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 30.54 1xfn h LYS 80 CO -0.05 0.00 -0.17 1.49 -1.08 0.00 0.00 179.45 179.64 1xfn h GLU 81 N 0.00 0.80 -0.12 3.15 4.81 -0.55 0.40 114.58 123.07 1xfn h GLU 81 Ca 0.00 -0.30 -0.11 0.00 -0.13 0.00 0.00 59.36 58.82 1xfn h GLU 81 Cb 0.98 -0.05 0.00 0.00 0.63 0.00 0.00 28.75 30.31 1xfn h GLU 81 CO 0.00 0.92 -0.34 0.78 -0.73 0.00 0.00 179.01 179.64 1xfn h GLY 82 N 0.96 0.48 0.68 1.92 0.00 -1.50 -2.97 103.07 102.65 1xfn h GLY 82 Ca 0.11 -0.62 0.03 0.00 0.00 0.00 0.00 47.33 46.85 1xfn h GLY 82 CO 0.05 0.55 -0.06 -2.08 0.00 0.00 0.00 176.54 175.00 1xfn h VAL 83 N 0.02 0.80 0.00 4.60 2.07 -1.52 -0.76 116.25 121.47 1xfn h VAL 83 Ca -0.01 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.51 1xfn h VAL 83 Cb 0.96 0.80 0.00 0.00 -1.52 0.00 0.00 31.29 31.53 1xfn h VAL 83 CO 0.07 0.00 0.00 0.00 0.02 0.00 0.00 177.57 177.66 1xfn n ALA 84 N -2.36 1.52 -0.71 1.67 0.00 0.12 -3.91 120.51 116.83 1xfn n ALA 84 Ca -0.04 0.03 0.00 0.00 0.00 0.00 0.00 53.44 53.43 1xfn n ALA 84 Cb 0.12 -1.27 0.00 0.00 0.00 0.00 0.00 19.45 18.30 1xfn n ALA 84 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1xfn n SER 85 N -1.85 0.00 0.12 0.00 7.64 -0.88 -5.08 113.62 113.57 1xfn n SER 85 Ca 0.02 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.90 1xfn n SER 85 Cb 0.16 -0.13 0.00 0.00 -1.01 0.00 0.00 64.21 63.22 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 2.32 -1.74 3.32 0.23 0.00 -0.34 -5.10 105.19 103.87 1xfn n GLY 86 Ca 0.00 0.48 -0.32 0.00 0.00 0.00 0.00 46.02 46.18 1xfn n GLY 86 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1xfn s ASN 87 N -1.78 3.35 -0.23 1.61 0.01 -1.23 -4.81 114.94 111.86 1xfn s ASN 87 Ca 0.00 -0.43 -0.08 0.00 -0.71 0.00 0.00 52.86 51.65 1xfn s ASN 87 Cb 0.00 -0.85 -0.03 0.00 0.41 0.00 0.00 41.25 40.77 1xfn s ASN 87 CO 0.00 0.27 0.08 -0.22 -1.51 0.00 0.00 177.10 175.72 1xfn s LEU 88 N -0.28 3.62 -0.30 0.60 0.20 -1.26 -4.68 118.68 116.58 1xfn s LEU 88 Ca 0.00 -0.10 -0.17 0.00 0.69 0.00 0.00 54.13 54.55 1xfn s LEU 88 Cb -0.13 -1.96 0.18 0.00 -0.43 0.00 0.00 46.19 43.86 1xfn s LEU 88 CO 0.03 0.03 1.18 0.21 -0.29 0.00 0.00 176.35 177.50 1xfn s ASN 89 N 1.24 -0.24 0.10 3.68 3.84 -1.25 0.15 114.94 122.45 1xfn s ASN 89 Ca 0.05 0.26 -0.26 0.00 0.21 0.00 0.00 52.86 53.12 1xfn s ASN 89 Cb -0.14 1.25 0.08 0.00 -0.55 0.00 0.00 41.25 41.88 1xfn s ASN 89 CO 0.04 -0.05 0.89 0.28 -2.79 0.00 0.00 177.10 175.47 1xfn s THR 90 N 2.45 0.00 -0.19 -5.21 -1.32 -0.57 -4.94 115.64 105.86 1xfn s THR 90 Ca -0.02 -0.36 -0.05 0.00 -1.21 0.00 0.00 61.69 60.05 1xfn s THR 90 Cb -0.05 -1.52 0.07 0.00 -1.51 0.00 0.00 72.50 69.49 1xfn s THR 90 CO -0.14 0.00 0.10 0.00 -2.21 0.00 0.00 174.62 172.37 1xfn s MET 91 N -3.29 0.08 0.35 7.08 0.23 -1.26 0.32 119.30 122.81 1xfn s MET 91 Ca 0.08 -0.14 0.08 0.00 -1.03 0.00 0.00 55.69 54.68 1xfn s MET 91 Cb -0.01 -1.74 -0.07 0.00 -1.53 0.00 0.00 34.83 31.48 1xfn s MET 91 CO -0.03 -0.72 -0.05 -0.59 -2.03 0.00 0.00 175.02 171.60 1xfn s PHE 92 N 2.13 2.30 -0.25 3.16 -0.12 -0.80 -4.90 117.98 119.49 1xfn s PHE 92 Ca 0.03 -0.62 -0.09 0.00 -0.05 0.00 0.00 56.93 56.19 1xfn s PHE 92 Cb -0.16 -1.41 -0.04 0.00 -0.63 0.00 0.00 43.02 40.77 1xfn s PHE 92 CO -0.13 0.44 0.13 -2.00 -0.05 0.00 0.00 175.22 173.61 1xfn s GLU 93 N -3.68 3.86 0.19 1.99 2.12 -1.26 -0.35 118.70 121.57 1xfn s GLU 93 Ca 0.33 -0.37 0.02 0.00 0.36 0.00 0.00 54.97 55.31 1xfn s GLU 93 Cb 0.05 -3.48 -0.05 0.00 0.26 0.00 0.00 34.13 30.91 1xfn s GLU 93 CO 0.16 -0.11 0.01 -0.47 -0.54 0.00 0.00 175.26 174.31 1xfn s TYR 94 N 1.49 1.31 0.03 5.30 6.04 0.50 -4.98 117.35 127.03 1xfn s TYR 94 Ca 0.06 -1.01 0.01 0.00 0.04 0.00 0.00 57.07 56.17 1xfn s TYR 94 Cb -0.15 -0.75 -0.04 0.00 -1.04 0.00 0.00 41.96 39.98 1xfn s TYR 94 CO 0.07 -0.19 0.09 0.95 -1.54 0.00 0.00 175.55 174.93 1xfn s THR 95 N -3.62 4.71 -0.25 4.34 -4.23 -1.26 -0.31 115.64 115.02 1xfn s THR 95 Ca 0.26 -0.52 -0.04 0.00 -1.18 0.00 0.00 61.69 60.21 1xfn s THR 95 Cb 0.06 -3.20 0.09 0.00 1.34 0.00 0.00 72.50 70.79 1xfn s THR 95 CO 0.06 0.27 0.11 -0.36 -0.54 0.00 0.00 174.62 174.16 1xfn s PHE 96 N -1.28 0.37 0.00 3.99 0.08 0.74 -4.93 117.98 116.96 1xfn s PHE 96 Ca 0.26 -0.75 0.00 0.00 0.12 0.00 0.00 56.93 56.56 1xfn s PHE 96 Cb -0.12 -0.88 0.00 0.00 -0.57 0.00 0.00 43.02 41.45 1xfn s PHE 96 CO 0.17 -0.73 0.00 -3.47 -0.10 0.00 0.00 175.22 171.09 1xfn n ASP 97 N 5.23 0.00 -0.05 1.36 -0.08 -1.26 -3.90 116.55 117.85 1xfn n ASP 97 Ca -0.06 0.00 -0.15 0.00 -1.51 0.00 0.00 54.79 53.07 1xfn n ASP 97 Cb 0.44 0.00 -0.07 0.00 2.34 0.00 0.00 41.12 43.84 1xfn n ASP 97 CO 0.00 0.00 0.00 0.10 0.12 0.00 0.00 177.20 177.42 1xfn h TYR 98 N 0.00 0.81 0.00 -0.67 -0.00 -1.97 -3.41 116.97 111.74 1xfn h TYR 98 Ca 0.00 -0.31 0.00 0.00 -0.00 0.00 0.00 58.73 58.42 1xfn h TYR 98 Cb 0.00 -0.14 0.00 0.00 -0.00 0.00 0.00 36.73 36.59 1xfn h TYR 98 CO 0.00 1.09 0.00 1.04 -0.00 0.00 0.00 178.16 180.29 1xfn n GLN 99 N -4.20 0.56 -1.68 0.10 6.02 -1.26 -4.79 117.38 112.12 1xfn n GLN 99 Ca -0.06 -0.03 -0.31 0.00 -0.01 0.00 0.00 57.00 56.59 1xfn n GLN 99 Cb 0.57 -0.28 0.04 0.00 1.02 0.00 0.00 30.24 31.59 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 -0.09 3.10 -0.49 -1.09 1.75 -1.26 -4.93 119.30 116.29 1xfn s MET 100 Ca 0.00 0.84 -0.27 0.00 -1.25 0.00 0.00 55.69 55.02 1xfn s MET 100 Cb 0.00 -2.02 -0.08 0.00 2.84 0.00 0.00 34.83 35.58 1xfn s MET 100 CO 0.00 -0.95 2.42 0.25 -0.65 0.00 0.00 175.02 176.09 1xfn n THR 101 N -3.02 -0.05 -1.47 10.11 -2.24 -1.26 -4.68 114.28 111.68 1xfn n THR 101 Ca 0.07 -0.73 -0.40 0.00 -2.27 0.00 0.00 64.05 60.71 1xfn n THR 101 Cb 0.54 -2.67 -0.15 0.00 -2.10 0.00 0.00 70.33 65.96 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 8.96 0.00 -1.33 -0.78 -0.04 -1.26 -4.87 135.00 135.67 1xfn n PRO 102 Ca 0.38 0.00 -0.36 0.00 -0.04 0.00 0.00 63.50 63.48 1xfn n PRO 102 Cb 0.51 -1.47 0.09 0.00 -0.04 0.00 0.00 33.50 32.60 1xfn n PRO 102 CO 0.00 0.00 0.00 2.41 -0.04 0.00 0.00 175.50 177.87 1xfn n THR 103 N 7.33 2.71 -4.04 0.52 -1.04 -1.25 -4.61 114.28 113.89 1xfn n THR 103 Ca 0.65 -0.36 -0.36 0.00 -2.04 0.00 0.00 64.05 61.94 1xfn n THR 103 Cb 0.03 -1.09 -0.08 0.00 -1.82 0.00 0.00 70.33 67.37 1xfn n THR 103 CO 0.00 0.00 0.00 -0.54 -0.64 0.00 0.00 175.07 173.89 1xfn s LYS 104 N -3.37 3.51 0.05 -2.82 1.02 -1.26 -0.18 119.74 116.69 1xfn s LYS 104 Ca 0.73 -0.27 -0.06 0.00 0.02 0.00 0.00 55.97 56.38 1xfn s LYS 104 Cb -0.34 -3.10 -0.01 0.00 -0.52 0.00 0.00 37.83 33.86 1xfn s LYS 104 CO 0.51 0.59 0.12 0.54 -0.92 0.00 0.00 175.35 176.18 1xfn s VAL 105 N -0.51 0.14 -0.16 3.17 0.11 0.57 -3.77 120.40 119.95 1xfn s VAL 105 Ca 0.11 -1.15 -0.04 0.00 -2.93 0.00 0.00 61.98 57.98 1xfn s VAL 105 Cb -0.12 -1.03 -0.03 0.00 -1.53 0.00 0.00 36.38 33.67 1xfn s VAL 105 CO 0.02 -0.63 -0.04 -0.75 -3.33 0.00 0.00 175.10 170.37 1xfn s LYS 106 N -2.94 3.64 -0.23 1.54 2.20 0.81 -0.37 119.74 124.39 1xfn s LYS 106 Ca -0.02 -0.53 0.02 0.00 -0.36 0.00 0.00 55.97 55.07 1xfn s LYS 106 Cb 0.01 -2.93 0.04 0.00 -1.51 0.00 0.00 37.83 33.44 1xfn s LYS 106 CO -0.06 0.19 -0.14 0.08 -0.36 0.00 0.00 175.35 175.06 1xfn s VAL 107 N 0.50 2.19 -0.23 4.02 1.01 0.53 -0.85 120.40 127.56 1xfn s VAL 107 Ca -0.03 -1.29 -0.08 0.00 0.00 0.00 0.00 61.98 60.58 1xfn s VAL 107 Cb -0.14 -2.12 -0.03 0.00 0.00 0.00 0.00 36.38 34.08 1xfn s VAL 107 CO 0.03 0.23 0.08 -2.28 0.00 0.00 0.00 175.10 173.16 1xfn s HIS 108 N 1.20 3.14 0.02 5.22 2.46 0.14 -1.91 115.29 125.55 1xfn s HIS 108 Ca -0.02 -0.22 -0.02 0.00 0.47 0.00 0.00 55.06 55.27 1xfn s HIS 108 Cb -0.17 -2.21 -0.04 0.00 -0.13 0.00 0.00 32.58 30.03 1xfn s HIS 108 CO -0.08 -0.19 0.19 -1.64 -2.47 0.00 0.00 174.74 170.54 1xfn s MET 109 N 1.29 3.41 -0.20 2.88 -1.94 0.15 0.10 119.30 124.99 1xfn s MET 109 Ca 0.05 -0.37 -0.27 0.00 -1.71 0.00 0.00 55.69 53.38 1xfn s MET 109 Cb -0.15 -3.06 0.09 0.00 2.01 0.00 0.00 34.83 33.72 1xfn s MET 109 CO 0.04 0.65 0.81 -1.59 -0.01 0.00 0.00 175.02 174.92 1xfn s LYS 110 N -2.13 0.80 -0.23 2.03 -2.85 -0.87 -1.52 119.74 114.97 1xfn s LYS 110 Ca 0.30 0.62 -0.16 0.00 -1.00 0.00 0.00 55.97 55.73 1xfn s LYS 110 Cb -0.13 0.39 -0.04 0.00 -2.06 0.00 0.00 37.83 35.99 1xfn s LYS 110 CO 0.22 -0.16 0.43 0.21 0.10 0.00 0.00 175.35 176.14 1xfn s LYS 111 N -0.24 4.11 0.50 1.78 2.20 0.12 0.62 119.74 128.82 1xfn s LYS 111 Ca -0.02 0.21 0.08 0.00 -0.36 0.00 0.00 55.97 55.87 1xfn s LYS 111 Cb -0.03 -3.60 0.03 0.00 -1.51 0.00 0.00 37.83 32.72 1xfn s LYS 111 CO 0.02 -0.19 0.54 0.00 -0.36 0.00 0.00 175.35 175.36 1xfn s ALA 112 N 1.78 4.42 0.00 3.13 0.00 0.09 -4.91 121.76 126.27 1xfn s ALA 112 Ca 0.19 -1.77 0.00 0.00 0.00 0.00 0.00 51.96 50.38 1xfn s ALA 112 Cb -0.15 -1.16 0.00 0.00 0.00 0.00 0.00 23.12 21.81 1xfn s ALA 112 CO 0.09 -0.48 0.00 -0.11 0.00 0.00 0.00 175.76 175.26 1xfn n LEU 113 N -1.85 0.00 -4.55 0.00 7.94 -1.26 -3.82 117.00 113.45 1xfn n LEU 113 Ca 0.06 0.00 -0.39 0.00 -1.11 0.00 0.00 56.01 54.57 1xfn n LEU 113 Cb 0.62 0.00 -0.03 0.00 0.53 0.00 0.00 43.42 44.54 1xfn n LEU 113 CO 0.40 0.00 1.54 -0.44 -1.11 0.00 0.00 177.39 177.78 1xfn s SER 114 N -2.71 5.42 0.00 1.96 0.01 -1.26 -1.66 113.70 115.46 1xfn s SER 114 Ca 0.00 0.24 0.00 0.00 1.31 0.00 0.00 55.95 57.50 1xfn s SER 114 Cb 0.00 -2.53 0.00 0.00 0.21 0.00 0.00 66.02 63.70 1xfn s SER 114 CO 0.00 -2.28 0.00 0.61 0.41 0.00 0.00 173.24 171.98 1xfn n GLY 115 N 5.64 0.68 3.76 3.44 0.00 -1.26 -4.59 105.19 112.85 1xfn n GLY 115 Ca 0.18 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.96 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 -1.60 -3.08 1.61 9.92 -0.66 -4.96 116.55 117.78 1xfn n ASP 116 Ca 0.00 -0.90 -0.13 0.00 -0.53 0.00 0.00 54.79 53.23 1xfn n ASP 116 Cb 0.00 -3.70 -0.01 0.00 -0.64 0.00 0.00 41.12 36.77 1xfn n ASP 116 CO 0.00 0.00 0.00 -0.94 0.13 0.00 0.00 177.20 176.39 1xfn s SER 117 N -4.22 0.61 0.21 -2.24 1.04 -1.25 -4.72 113.70 103.13 1xfn s SER 117 Ca 0.08 -1.38 0.10 0.00 0.48 0.00 0.00 55.95 55.23 1xfn s SER 117 Cb -0.02 0.74 -0.04 0.00 0.10 0.00 0.00 66.02 66.79 1xfn s SER 117 CO 0.84 -1.46 -0.16 -0.31 0.98 0.00 0.00 173.24 173.13 1xfn s TYR 118 N -2.72 2.46 -0.37 5.02 1.51 0.11 -0.73 117.35 122.64 1xfn s TYR 118 Ca 0.25 -0.29 -0.12 0.00 -1.01 0.00 0.00 57.07 55.89 1xfn s TYR 118 Cb -0.02 -1.18 0.01 0.00 -0.11 0.00 0.00 41.96 40.66 1xfn s TYR 118 CO 0.17 0.55 0.24 -1.58 -1.11 0.00 0.00 175.55 173.82 1xfn s TRP 119 N -1.87 3.23 -0.31 2.71 0.52 0.20 -1.16 118.94 122.26 1xfn s TRP 119 Ca 0.25 -0.68 -0.11 0.00 0.02 0.00 0.00 56.10 55.58 1xfn s TRP 119 Cb -0.08 -2.49 -0.02 0.00 -1.15 0.00 0.00 33.47 29.73 1xfn s TRP 119 CO 0.14 -0.56 0.19 0.54 0.02 0.00 0.00 176.95 177.28 1xfn s VAL 120 N 1.63 5.03 -0.19 4.03 0.11 0.13 -2.05 120.40 129.09 1xfn s VAL 120 Ca 0.04 -0.18 -0.04 0.00 -2.93 0.00 0.00 61.98 58.86 1xfn s VAL 120 Cb -0.19 -3.52 -0.02 0.00 -1.53 0.00 0.00 36.38 31.12 1xfn s VAL 120 CO 0.08 0.09 -0.02 -0.36 -3.33 0.00 0.00 175.10 171.57 1xfn s PHE 121 N 1.69 3.01 -0.06 1.54 2.99 0.11 -0.46 117.98 126.80 1xfn s PHE 121 Ca 0.06 -0.51 0.00 0.00 0.00 0.00 0.00 56.93 56.49 1xfn s PHE 121 Cb -0.17 -2.05 -0.03 0.00 0.00 0.00 0.00 43.02 40.77 1xfn s PHE 121 CO 0.09 -0.25 -0.05 0.14 -0.00 0.00 0.00 175.22 175.16 1xfn s VAL 122 N 0.93 3.88 -0.02 -0.44 -7.23 0.88 0.25 120.40 118.65 1xfn s VAL 122 Ca 0.01 -0.45 0.00 0.00 -1.81 0.00 0.00 61.98 59.72 1xfn s VAL 122 Cb -0.14 -2.61 0.02 0.00 0.56 0.00 0.00 36.38 34.20 1xfn s VAL 122 CO 0.02 0.57 0.01 -0.54 -0.31 0.00 0.00 175.10 174.85 1xfn s LYS 123 N -0.92 0.08 -0.06 4.82 1.02 -0.03 -1.38 119.74 123.27 1xfn s LYS 123 Ca 0.13 0.09 -0.30 0.00 0.02 0.00 0.00 55.97 55.91 1xfn s LYS 123 Cb -0.11 -0.25 -0.04 0.00 -0.52 0.00 0.00 37.83 36.91 1xfn s LYS 123 CO 0.03 -0.10 1.37 1.03 -0.92 0.00 0.00 175.35 176.76 1xfn s ARG 124 N 0.71 4.27 0.00 1.68 3.00 -1.26 -0.13 118.95 127.21 1xfn s ARG 124 Ca -0.06 1.87 0.19 0.00 0.00 0.00 0.00 55.73 57.73 1xfn s ARG 124 Cb -0.09 -3.68 0.15 0.00 0.00 0.00 0.00 34.95 31.33 1xfn s ARG 124 CO -0.02 -0.63 1.11 1.33 0.00 0.00 0.00 175.30 177.09