#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xfn n ALA 27 N 0.00 3.67 -1.35 1.96 0.00 -1.26 -4.73 120.51 118.80 1xfn n ALA 27 Ca 0.00 -2.84 0.00 0.00 0.00 0.00 0.00 53.44 50.60 1xfn n ALA 27 Cb 0.00 -3.42 0.00 0.00 0.00 0.00 0.00 19.45 16.03 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 6.44 -3.64 -3.49 0.00 3.72 -1.26 -4.49 117.46 114.74 1xfn n PHE 28 Ca 0.47 1.92 -0.42 0.00 -0.05 0.00 0.00 57.45 59.37 1xfn n PHE 28 Cb 0.31 -3.11 -0.09 0.00 -0.94 0.00 0.00 39.48 35.66 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 -2.70 2.01 -0.04 1.37 0.00 -1.26 -3.95 107.32 102.75 1xfn s GLY 29 Ca 0.00 -2.17 -0.02 0.00 0.00 0.00 0.00 44.72 42.53 1xfn s GLY 29 CO 0.00 1.02 0.07 0.00 0.00 0.00 0.00 173.10 174.20 1xfn s ALA 30 N 1.53 0.10 0.22 3.20 0.00 -1.26 0.14 121.76 125.68 1xfn s ALA 30 Ca 0.04 0.31 0.08 0.00 0.00 0.00 0.00 51.96 52.38 1xfn s ALA 30 Cb -0.24 -0.55 -0.05 0.00 0.00 0.00 0.00 23.12 22.28 1xfn s ALA 30 CO 0.04 -0.39 -0.13 0.96 0.00 0.00 0.00 175.76 176.24 1xfn s ILE 31 N 1.86 1.78 -0.22 0.00 -4.36 0.87 -2.76 121.20 118.37 1xfn s ILE 31 Ca 0.00 -2.21 0.02 0.00 -0.26 0.00 0.00 60.65 58.20 1xfn s ILE 31 Cb -0.12 -2.14 0.04 0.00 1.25 0.00 0.00 42.46 41.49 1xfn s ILE 31 CO -0.04 -0.53 -0.15 -1.58 0.24 0.00 0.00 174.94 172.88 1xfn s GLN 32 N -3.65 2.66 0.07 0.37 0.74 -0.10 0.09 119.66 119.84 1xfn s GLN 32 Ca 0.24 -1.06 0.08 0.00 0.05 0.00 0.00 55.36 54.68 1xfn s GLN 32 Cb -0.00 -2.73 -0.03 0.00 1.10 0.00 0.00 33.01 31.34 1xfn s GLN 32 CO 0.08 -0.37 -0.20 -0.51 -0.55 0.00 0.00 175.29 173.74 1xfn s LEU 33 N 1.21 2.52 0.40 3.68 2.01 -0.39 -1.81 118.68 126.29 1xfn s LEU 33 Ca -0.01 -0.52 0.08 0.00 0.01 0.00 0.00 54.13 53.68 1xfn s LEU 33 Cb -0.16 -1.45 -0.02 0.00 0.01 0.00 0.00 46.19 44.56 1xfn s LEU 33 CO -0.09 0.23 0.34 1.51 1.01 0.00 0.00 176.35 179.35 1xfn s ASP 34 N -1.64 5.06 0.05 2.29 1.47 -0.44 0.74 116.67 124.19 1xfn s ASP 34 Ca 0.15 -0.71 0.04 0.00 1.18 0.00 0.00 52.55 53.21 1xfn s ASP 34 Cb -0.10 -0.66 0.20 0.00 -0.34 0.00 0.00 42.92 42.01 1xfn s ASP 34 CO 0.06 -0.57 1.11 0.61 0.68 0.00 0.00 175.17 177.06 1xfn n GLY 35 N -1.48 -0.56 0.02 2.12 0.00 -1.25 -0.35 105.19 103.68 1xfn n GLY 35 Ca 0.02 0.03 0.12 0.00 0.00 0.00 0.00 46.02 46.19 1xfn n GLY 35 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1xfn n ASP 36 N -1.62 0.46 0.00 1.61 10.43 -1.26 -4.89 116.55 121.27 1xfn n ASP 36 Ca -0.00 0.01 0.00 0.00 2.57 0.00 0.00 54.79 57.37 1xfn n ASP 36 Cb 0.01 0.05 0.00 0.00 1.84 0.00 0.00 41.12 43.01 1xfn n ASP 36 CO 0.00 0.00 0.00 0.61 -1.07 0.00 0.00 177.20 176.74 1xfn n GLY 37 N 1.46 0.80 3.83 0.44 0.00 0.53 -5.00 105.19 107.25 1xfn n GLY 37 Ca 0.05 -0.02 -0.34 0.00 0.00 0.00 0.00 46.02 45.71 1xfn n GLY 37 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1xfn s ASN 38 N -2.02 6.91 0.17 1.61 2.47 -1.24 -0.26 114.94 122.59 1xfn s ASN 38 Ca 0.00 1.34 -0.07 0.00 0.42 0.00 0.00 52.86 54.55 1xfn s ASN 38 Cb 0.00 -2.39 -0.06 0.00 -1.45 0.00 0.00 41.25 37.34 1xfn s ASN 38 CO 0.00 -0.09 0.45 -0.63 -3.72 0.00 0.00 177.10 173.10 1xfn s ILE 39 N -1.76 5.07 0.08 -5.21 -1.09 0.21 -1.33 121.20 117.16 1xfn s ILE 39 Ca 0.49 0.25 0.00 0.00 -2.23 0.00 0.00 60.65 59.16 1xfn s ILE 39 Cb -0.13 -3.62 0.00 0.00 -1.58 0.00 0.00 42.46 37.12 1xfn s ILE 39 CO 0.19 0.02 0.00 0.18 -1.23 0.00 0.00 174.94 174.10 1xfn n LEU 40 N 0.09 0.80 -3.85 2.97 4.32 -0.75 -4.08 117.00 116.50 1xfn n LEU 40 Ca -0.02 0.11 -0.17 0.00 -0.02 0.00 0.00 56.01 55.91 1xfn n LEU 40 Cb 0.52 -0.24 -0.16 0.00 -1.62 0.00 0.00 43.42 41.92 1xfn n LEU 40 CO 0.47 -0.69 -0.38 -1.10 -1.22 0.00 0.00 177.39 174.46 1xfn s GLN 41 N -1.73 0.42 0.63 3.23 -0.21 -1.25 -4.65 119.66 116.10 1xfn s GLN 41 Ca 0.00 0.01 0.08 0.00 0.02 0.00 0.00 55.36 55.46 1xfn s GLN 41 Cb 0.00 -0.54 0.11 0.00 1.00 0.00 0.00 33.01 33.58 1xfn s GLN 41 CO 0.00 -0.09 0.87 0.71 -2.12 0.00 0.00 175.29 174.66 1xfn s TYR 42 N 0.85 1.19 0.43 0.91 4.12 -1.06 -0.93 117.35 122.85 1xfn s TYR 42 Ca -0.09 -0.69 0.04 0.00 0.02 0.00 0.00 57.07 56.34 1xfn s TYR 42 Cb -0.12 -2.36 -0.05 0.00 -1.52 0.00 0.00 41.96 37.91 1xfn s TYR 42 CO -0.01 -1.41 0.03 1.21 0.02 0.00 0.00 175.55 175.39 1xfn s ASN 43 N -4.74 3.51 0.12 2.29 2.47 -1.11 -4.63 114.94 112.85 1xfn s ASN 43 Ca 0.64 -1.51 0.14 0.00 0.42 0.00 0.00 52.86 52.55 1xfn s ASN 43 Cb -0.05 0.09 0.64 0.00 -1.45 0.00 0.00 41.25 40.48 1xfn s ASN 43 CO 0.41 -0.68 1.44 0.00 -3.72 0.00 0.00 177.10 174.55 1xfn n ALA 44 N -1.00 1.39 -0.03 1.71 0.00 -1.26 -2.79 120.51 118.53 1xfn n ALA 44 Ca -0.09 0.04 -0.16 0.00 0.00 0.00 0.00 53.44 53.22 1xfn n ALA 44 Cb 0.67 -1.22 -0.08 0.00 0.00 0.00 0.00 19.45 18.81 1xfn n ALA 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1xfn h ALA 45 N 2.23 0.22 0.00 0.00 0.00 -1.79 -2.34 119.26 117.59 1xfn h ALA 45 Ca 0.00 -0.52 0.00 0.00 0.00 0.00 0.00 54.91 54.39 1xfn h ALA 45 Cb 0.17 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.95 1xfn h ALA 45 CO 0.00 0.44 0.00 0.93 0.00 0.00 0.00 179.25 180.62 1xfn h GLU 46 N 0.20 0.00 -0.00 0.00 4.39 -1.77 0.92 114.58 118.31 1xfn h GLU 46 Ca -0.04 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.66 1xfn h GLU 46 Cb 1.19 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.84 1xfn h GLU 46 CO 0.11 0.00 -0.27 0.41 -1.16 0.00 0.00 179.01 178.10 1xfn n GLY 47 N 0.99 -0.91 0.13 -3.84 0.00 -0.87 0.22 105.19 100.91 1xfn n GLY 47 Ca 0.05 -0.34 -0.26 0.00 0.00 0.00 0.00 46.02 45.47 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 -0.99 1.95 0.03 1.61 -0.08 -0.29 -4.01 116.55 114.77 1xfn n ASP 48 Ca 0.11 0.30 -0.02 0.00 -1.51 0.00 0.00 54.79 53.66 1xfn n ASP 48 Cb 0.33 -0.82 -0.01 0.00 2.34 0.00 0.00 41.12 42.96 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 -0.80 0.00 0.00 5.18 1.08 -1.05 -3.43 117.51 118.50 1xfn h ILE 49 Ca -0.57 -0.53 -0.12 0.00 -0.39 0.00 0.00 64.86 63.26 1xfn h ILE 49 Cb 1.59 0.00 -0.02 0.00 -3.07 0.00 0.00 36.82 35.32 1xfn h ILE 49 CO -0.29 0.00 -0.83 0.71 -0.69 0.00 0.00 178.15 177.06 1xfn h THR 50 N -0.67 0.63 0.00 -0.27 1.35 -1.73 -3.50 112.91 108.72 1xfn h THR 50 Ca -0.01 -1.73 0.00 0.00 -0.55 0.00 0.00 66.41 64.12 1xfn h THR 50 Cb 0.11 1.44 0.00 0.00 -1.73 0.00 0.00 68.15 67.97 1xfn h THR 50 CO 0.02 0.21 0.00 0.61 -0.25 0.00 0.00 175.52 176.12 1xfn n GLY 51 N 1.53 0.74 3.55 5.82 0.00 0.13 -4.97 105.19 111.99 1xfn n GLY 51 Ca -0.20 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.39 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 3.47 0.50 1.61 3.00 -0.11 -4.78 118.95 122.65 1xfn s ARG 52 Ca 0.00 -0.12 -0.21 0.00 0.00 0.00 0.00 55.73 55.40 1xfn s ARG 52 Cb 0.00 -3.89 -0.07 0.00 0.00 0.00 0.00 34.95 30.99 1xfn s ARG 52 CO 0.00 -0.93 1.10 -0.51 0.00 0.00 0.00 175.30 174.96 1xfn s ASP 53 N 1.95 6.07 0.45 0.23 1.01 -1.26 -2.06 116.67 123.06 1xfn s ASP 53 Ca 0.25 2.10 0.23 0.00 0.71 0.00 0.00 52.55 55.84 1xfn s ASP 53 Cb -0.14 -2.58 1.23 0.00 1.01 0.00 0.00 42.92 42.44 1xfn s ASP 53 CO 0.18 -0.97 1.81 -0.65 0.21 0.00 0.00 175.17 175.75 1xfn h PRO 54 N 1.53 0.27 -0.43 8.23 0.11 -1.82 -0.13 132.00 139.77 1xfn h PRO 54 Ca -0.50 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.60 1xfn h PRO 54 Cb 1.24 -0.06 0.00 0.00 0.11 0.00 0.00 31.00 32.29 1xfn h PRO 54 CO 0.58 0.18 0.00 1.63 -0.21 0.00 0.00 178.00 180.18 1xfn n LYS 55 N -4.48 3.52 0.00 1.05 5.02 -1.26 -2.57 118.16 119.45 1xfn n LYS 55 Ca 0.23 -2.81 0.11 0.00 -2.02 0.00 0.00 58.31 53.82 1xfn n LYS 55 Cb 0.91 -1.86 0.08 0.00 -0.02 0.00 0.00 35.03 34.14 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 0.24 0.14 -0.79 1.97 6.02 -0.06 -4.27 117.38 120.64 1xfn n GLN 56 Ca 0.22 -0.10 0.04 0.00 -0.01 0.00 0.00 57.00 57.15 1xfn n GLN 56 Cb 0.89 -1.50 0.33 0.00 1.02 0.00 0.00 30.24 30.98 1xfn n GLN 56 CO 0.00 0.00 0.00 1.33 -1.01 0.00 0.00 177.06 177.38 1xfn n VAL 57 N -1.34 2.66 -3.05 5.09 0.24 -1.26 -4.84 118.33 115.84 1xfn n VAL 57 Ca 0.06 -1.69 -0.42 0.00 -2.04 0.00 0.00 64.34 60.25 1xfn n VAL 57 Cb 0.34 -0.29 -0.06 0.00 -1.47 0.00 0.00 33.84 32.36 1xfn n VAL 57 CO 0.00 0.00 0.00 -0.63 -2.14 0.00 0.00 176.83 174.06 1xfn s ILE 58 N -2.88 4.85 0.00 1.34 1.01 -1.26 -2.71 121.20 121.56 1xfn s ILE 58 Ca 0.51 0.84 0.00 0.00 0.00 0.00 0.00 60.65 62.00 1xfn s ILE 58 Cb 0.40 -4.09 0.00 0.00 0.01 0.00 0.00 42.46 38.78 1xfn s ILE 58 CO 0.12 -0.27 0.00 0.61 0.00 0.00 0.00 174.94 175.40 1xfn n GLY 59 N 4.48 0.70 3.81 6.18 0.00 -1.26 -5.06 105.19 114.04 1xfn n GLY 59 Ca 0.01 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.68 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 -0.90 4.36 -0.31 1.61 3.01 -1.10 -4.90 119.74 121.51 1xfn s LYS 60 Ca 0.00 1.16 -0.07 0.00 -1.01 0.00 0.00 55.97 56.05 1xfn s LYS 60 Cb 0.00 -2.47 0.01 0.00 -1.01 0.00 0.00 37.83 34.37 1xfn s LYS 60 CO 0.00 0.12 0.10 1.21 0.51 0.00 0.00 175.35 177.29 1xfn s ASN 61 N -1.94 5.26 0.15 2.83 3.84 -1.26 -0.62 114.94 123.20 1xfn s ASN 61 Ca 0.56 -0.78 -0.19 0.00 0.21 0.00 0.00 52.86 52.66 1xfn s ASN 61 Cb -0.13 -1.91 0.05 0.00 -0.55 0.00 0.00 41.25 38.71 1xfn s ASN 61 CO 0.18 -0.23 1.67 0.15 -2.79 0.00 0.00 177.10 176.07 1xfn h PHE 62 N 8.26 -0.29 0.00 0.43 3.04 -0.94 0.53 116.94 127.98 1xfn h PHE 62 Ca -0.30 0.03 0.00 0.00 3.98 0.00 0.00 57.97 61.68 1xfn h PHE 62 Cb 1.12 0.17 0.00 0.00 2.56 0.00 0.00 35.95 39.80 1xfn h PHE 62 CO 0.61 -0.19 0.00 1.19 -2.02 0.00 0.00 178.31 177.90 1xfn n PHE 63 N -5.30 0.00 0.00 0.41 3.01 -1.26 -0.73 117.46 113.59 1xfn n PHE 63 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.46 1xfn n PHE 63 Cb 0.22 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.69 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 -0.71 0.00 -0.04 -1.08 5.02 -0.97 -3.86 118.16 116.52 1xfn n LYS 64 Ca 0.08 0.00 0.03 0.00 -2.02 0.00 0.00 58.31 56.41 1xfn n LYS 64 Cb 0.04 -0.13 -0.16 0.00 -0.02 0.00 0.00 35.03 34.76 1xfn n LYS 64 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 1xfn n ASP 65 N -2.23 0.03 -0.04 4.39 2.03 0.18 -4.11 116.55 116.80 1xfn n ASP 65 Ca 0.00 0.01 0.04 0.00 0.52 0.00 0.00 54.79 55.37 1xfn n ASP 65 Cb 0.00 1.57 0.06 0.00 -0.72 0.00 0.00 41.12 42.03 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 -2.46 1.34 0.00 5.18 0.31 -0.98 -4.90 118.33 116.82 1xfn n VAL 66 Ca -0.15 -1.50 0.00 0.00 -0.01 0.00 0.00 64.34 62.69 1xfn n VAL 66 Cb 0.79 0.20 0.00 0.00 -0.91 0.00 0.00 33.84 33.92 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 -0.88 0.00 -1.01 3.52 0.00 0.09 -4.93 120.51 117.31 1xfn n ALA 67 Ca 0.07 0.00 -0.24 0.00 0.00 0.00 0.00 53.44 53.26 1xfn n ALA 67 Cb 0.43 0.00 0.10 0.00 0.00 0.00 0.00 19.45 19.98 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 0.00 2.21 -0.14 0.00 -0.04 -1.26 -3.23 135.00 132.54 1xfn n PRO 68 Ca 0.00 -2.54 0.09 0.00 -0.04 0.00 0.00 63.50 61.01 1xfn n PRO 68 Cb 0.00 -2.00 0.13 0.00 -0.04 0.00 0.00 33.50 31.60 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 -1.30 0.00 -2.24 0.00 -1.04 -1.25 -4.88 114.28 103.58 1xfn n THR 70 Ca 0.15 0.00 -0.41 0.00 -2.04 0.00 0.00 64.05 61.75 1xfn n THR 70 Cb 0.65 -0.58 -0.03 0.00 -1.82 0.00 0.00 70.33 68.55 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 -4.17 5.84 0.13 8.00 -4.77 -1.25 -3.36 116.67 117.09 1xfn s ASP 71 Ca 0.00 0.41 -0.25 0.00 -3.30 0.00 0.00 52.55 49.41 1xfn s ASP 71 Cb 0.00 -2.54 0.07 0.00 -1.09 0.00 0.00 42.92 39.36 1xfn s ASP 71 CO 0.00 -1.92 0.81 -0.44 0.70 0.00 0.00 175.17 174.32 1xfn s SER 72 N 5.74 -0.34 0.52 2.11 0.01 -1.26 -4.93 113.70 115.54 1xfn s SER 72 Ca 0.60 -0.22 0.31 0.00 1.31 0.00 0.00 55.95 57.94 1xfn s SER 72 Cb -0.13 0.53 1.44 0.00 0.21 0.00 0.00 66.02 68.07 1xfn s SER 72 CO 0.24 -0.92 1.85 1.55 0.41 0.00 0.00 173.24 176.37 1xfn h PRO 73 N 2.00 0.07 0.00 12.44 0.13 -1.94 0.24 132.00 144.94 1xfn h PRO 73 Ca -0.25 -0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.88 1xfn h PRO 73 Cb 1.26 -0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.37 1xfn h PRO 73 CO 0.30 0.05 0.00 0.39 -0.23 0.00 0.00 178.00 178.50 1xfn n GLU 74 N -4.30 0.00 0.35 0.86 4.71 -1.26 -3.27 120.64 117.74 1xfn n GLU 74 Ca 0.22 0.00 -0.17 0.00 -0.01 0.00 0.00 57.16 57.19 1xfn n GLU 74 Cb 1.02 -0.21 -0.09 0.00 -1.01 0.00 0.00 31.44 31.16 1xfn n GLU 74 CO 0.00 0.00 0.00 0.35 0.09 0.00 0.00 177.13 177.57 1xfn h PHE 75 N 0.00 -0.81 -0.43 -0.32 3.04 -1.75 0.19 116.94 116.86 1xfn h PHE 75 Ca 0.00 -0.02 -0.12 0.00 3.98 0.00 0.00 57.97 61.81 1xfn h PHE 75 Cb 0.00 0.27 -0.01 0.00 2.56 0.00 0.00 35.95 38.76 1xfn h PHE 75 CO 0.00 -0.49 -0.22 -0.92 -2.02 0.00 0.00 178.31 174.66 1xfn h TYR 76 N -0.91 0.99 -0.23 0.41 5.03 -1.41 -0.92 116.97 119.92 1xfn h TYR 76 Ca -0.09 -0.23 -0.00 0.00 2.58 0.00 0.00 58.73 60.99 1xfn h TYR 76 Cb 0.68 -0.23 -0.01 0.00 1.55 0.00 0.00 36.73 38.72 1xfn h TYR 76 CO -0.02 1.00 0.14 0.78 -1.32 0.00 0.00 178.16 178.74 1xfn h GLY 77 N 0.93 0.33 2.00 1.82 0.00 -0.26 -0.49 103.07 107.41 1xfn h GLY 77 Ca 0.10 -0.14 -0.14 0.00 0.00 0.00 0.00 47.33 47.15 1xfn h GLY 77 CO 0.06 0.13 -0.69 0.50 0.00 0.00 0.00 176.54 176.55 1xfn h LYS 78 N 0.29 0.00 -0.86 4.80 1.79 -0.60 -0.66 116.57 121.34 1xfn h LYS 78 Ca 0.08 0.00 0.03 0.00 -2.18 0.00 0.00 60.65 58.58 1xfn h LYS 78 Cb 0.01 0.00 -0.05 0.00 -1.58 0.00 0.00 32.23 30.61 1xfn h LYS 78 CO -0.02 0.69 0.55 0.35 -1.08 0.00 0.00 179.45 179.95 1xfn h PHE 79 N 0.00 1.04 0.00 -1.35 3.57 -0.83 -2.22 116.94 117.15 1xfn h PHE 79 Ca -0.01 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.52 1xfn h PHE 79 Cb 1.32 -0.35 0.00 0.00 2.79 0.00 0.00 35.95 39.71 1xfn h PHE 79 CO 0.00 0.61 -0.42 1.63 -2.23 0.00 0.00 178.31 177.90 1xfn n LYS 80 N -4.54 0.06 -0.18 1.11 4.76 -0.22 -4.01 118.16 115.15 1xfn n LYS 80 Ca 0.10 0.02 -0.11 0.00 -2.87 0.00 0.00 58.31 55.46 1xfn n LYS 80 Cb 0.07 -1.54 0.01 0.00 -1.84 0.00 0.00 35.03 31.73 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 0.00 1.03 -0.06 1.97 4.57 -0.47 0.17 114.58 121.78 1xfn h GLU 81 Ca 0.00 -0.39 -0.14 0.00 -1.18 0.00 0.00 59.36 57.64 1xfn h GLU 81 Cb 0.55 -0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 29.07 1xfn h GLU 81 CO 0.00 1.08 -0.60 0.78 -1.18 0.00 0.00 179.01 179.09 1xfn h GLY 82 N 0.90 0.24 0.69 1.92 0.00 -1.69 -2.60 103.07 102.53 1xfn h GLY 82 Ca 0.13 -0.30 -0.00 0.00 0.00 0.00 0.00 47.33 47.16 1xfn h GLY 82 CO 0.05 0.27 -0.03 -2.08 0.00 0.00 0.00 176.54 174.75 1xfn h VAL 83 N 0.16 1.14 -0.77 4.60 2.07 -1.62 -1.11 116.25 120.72 1xfn h VAL 83 Ca -0.01 -0.69 -0.00 0.00 0.82 0.00 0.00 66.70 66.82 1xfn h VAL 83 Cb 1.10 1.60 -0.04 0.00 -1.52 0.00 0.00 31.29 32.43 1xfn h VAL 83 CO 0.09 0.17 0.47 0.00 0.02 0.00 0.00 177.57 178.33 1xfn h ALA 84 N 0.52 1.38 -0.46 1.67 0.00 -0.66 -3.28 119.26 118.44 1xfn h ALA 84 Ca -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.82 1xfn h ALA 84 Cb 0.35 -0.31 0.00 0.00 0.00 0.00 0.00 17.79 17.82 1xfn h ALA 84 CO 0.01 0.54 0.00 -1.13 0.00 0.00 0.00 179.25 178.67 1xfn n SER 85 N -4.39 0.00 0.00 0.00 3.41 -0.98 -5.05 113.62 106.61 1xfn n SER 85 Ca 0.08 0.49 0.00 0.00 -0.26 0.00 0.00 58.87 59.18 1xfn n SER 85 Cb 0.06 -0.42 0.00 0.00 -0.26 0.00 0.00 64.21 63.58 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 1.68 -1.94 3.30 5.00 0.00 -0.46 -5.10 105.19 107.68 1xfn n GLY 86 Ca 0.00 0.54 -0.18 0.00 0.00 0.00 0.00 46.02 46.38 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 -0.86 2.31 -0.01 1.61 2.20 -0.97 -4.62 114.94 114.60 1xfn s ASN 87 Ca 0.00 -0.95 0.00 0.00 -0.94 0.00 0.00 52.86 50.97 1xfn s ASN 87 Cb 0.00 -0.10 0.01 0.00 -2.00 0.00 0.00 41.25 39.16 1xfn s ASN 87 CO 0.00 -0.18 -0.01 -1.48 -2.94 0.00 0.00 177.10 172.50 1xfn s LEU 88 N -3.01 1.63 -0.36 3.54 2.34 -1.26 -4.62 118.68 116.95 1xfn s LEU 88 Ca 0.17 -0.02 0.08 0.00 0.06 0.00 0.00 54.13 54.42 1xfn s LEU 88 Cb -0.02 -0.12 0.32 0.00 -0.56 0.00 0.00 46.19 45.80 1xfn s LEU 88 CO 0.05 -0.03 1.30 -0.46 -1.06 0.00 0.00 176.35 176.14 1xfn n ASN 89 N 3.51 -1.61 -4.84 1.48 6.94 -0.90 -0.97 115.26 118.87 1xfn n ASN 89 Ca -0.19 -2.21 -0.27 0.00 -0.02 0.00 0.00 54.58 51.90 1xfn n ASN 89 Cb 0.55 0.92 -0.05 0.00 -2.36 0.00 0.00 39.78 38.85 1xfn n ASN 89 CO 0.00 0.00 0.00 -0.89 -1.03 0.00 0.00 177.26 175.34 1xfn s THR 90 N 0.15 4.72 -0.26 5.53 2.01 -0.85 -4.83 115.64 122.10 1xfn s THR 90 Ca 0.15 -0.94 -0.03 0.00 0.31 0.00 0.00 61.69 61.18 1xfn s THR 90 Cb 0.33 -3.40 0.02 0.00 0.01 0.00 0.00 72.50 69.46 1xfn s THR 90 CO -0.08 -0.08 -0.02 0.00 -0.69 0.00 0.00 174.62 173.76 1xfn s MET 91 N -3.06 2.96 0.21 4.92 0.23 -1.26 -1.24 119.30 122.06 1xfn s MET 91 Ca 0.32 -0.91 0.11 0.00 -1.03 0.00 0.00 55.69 54.18 1xfn s MET 91 Cb -0.11 -3.10 -0.05 0.00 -1.53 0.00 0.00 34.83 30.05 1xfn s MET 91 CO 0.25 -0.39 -0.21 0.12 -2.03 0.00 0.00 175.02 172.75 1xfn s PHE 92 N 1.39 2.34 -0.24 3.16 2.19 -0.29 -4.90 117.98 121.62 1xfn s PHE 92 Ca 0.01 -0.34 -0.08 0.00 0.33 0.00 0.00 56.93 56.85 1xfn s PHE 92 Cb -0.17 -1.13 -0.04 0.00 -1.31 0.00 0.00 43.02 40.38 1xfn s PHE 92 CO -0.02 0.55 0.10 -1.83 1.83 0.00 0.00 175.22 175.84 1xfn s GLU 93 N -2.87 3.78 0.30 10.12 -1.05 -1.26 0.63 118.70 128.35 1xfn s GLU 93 Ca 0.23 -0.42 0.05 0.00 -0.15 0.00 0.00 54.97 54.69 1xfn s GLU 93 Cb -0.07 -3.38 -0.06 0.00 -0.44 0.00 0.00 34.13 30.18 1xfn s GLU 93 CO 0.11 -0.10 -0.00 0.71 0.95 0.00 0.00 175.26 176.93 1xfn s TYR 94 N 1.41 1.94 -0.09 4.83 1.51 0.10 -4.95 117.35 122.11 1xfn s TYR 94 Ca 0.06 -0.82 -0.02 0.00 -1.01 0.00 0.00 57.07 55.28 1xfn s TYR 94 Cb -0.15 -1.19 -0.03 0.00 -0.11 0.00 0.00 41.96 40.48 1xfn s TYR 94 CO 0.05 0.15 0.01 0.99 -1.11 0.00 0.00 175.55 175.63 1xfn s THR 95 N -3.15 4.35 -0.26 -0.71 2.01 -1.26 0.00 115.64 116.63 1xfn s THR 95 Ca 0.32 -0.23 -0.08 0.00 0.31 0.00 0.00 61.69 62.01 1xfn s THR 95 Cb 0.06 -2.84 -0.03 0.00 0.01 0.00 0.00 72.50 69.70 1xfn s THR 95 CO 0.13 0.60 0.10 -0.36 -0.69 0.00 0.00 174.62 174.40 1xfn s PHE 96 N -0.84 3.12 0.00 4.92 0.08 0.65 -4.96 117.98 120.95 1xfn s PHE 96 Ca 0.13 -0.31 0.00 0.00 0.12 0.00 0.00 56.93 56.87 1xfn s PHE 96 Cb -0.11 -2.28 0.00 0.00 -0.57 0.00 0.00 43.02 40.06 1xfn s PHE 96 CO 0.02 -0.32 0.00 -3.47 -0.10 0.00 0.00 175.22 171.36 1xfn n ASP 97 N 4.96 0.00 0.00 1.36 -0.08 -1.24 -1.28 116.55 120.27 1xfn n ASP 97 Ca -0.16 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.12 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 -0.05 -0.67 4.19 -1.26 -1.55 117.16 117.83 1xfn n TYR 98 Ca 0.00 0.00 -0.02 0.00 3.31 0.00 0.00 57.90 61.19 1xfn n TYR 98 Cb 0.00 0.00 -0.11 0.00 0.49 0.00 0.00 39.34 39.72 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 1.38 -3.02 2.98 10.64 -1.26 -4.92 117.38 123.18 1xfn n GLN 99 Ca 0.00 -0.05 -0.39 0.00 -1.83 0.00 0.00 57.00 54.73 1xfn n GLN 99 Cb 0.00 -1.34 -0.06 0.00 -0.86 0.00 0.00 30.24 27.98 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 -2.54 4.51 0.27 2.61 1.75 -0.59 -5.04 119.30 120.27 1xfn s MET 100 Ca -0.06 1.09 -0.30 0.00 -1.25 0.00 0.00 55.69 55.17 1xfn s MET 100 Cb 0.06 -3.27 -0.10 0.00 2.84 0.00 0.00 34.83 34.35 1xfn s MET 100 CO 0.56 0.55 1.41 -0.08 -0.65 0.00 0.00 175.02 176.80 1xfn s THR 101 N -1.01 2.66 -0.96 10.11 -1.32 -1.26 -3.67 115.64 120.19 1xfn s THR 101 Ca 0.35 0.58 -0.14 0.00 -1.21 0.00 0.00 61.69 61.27 1xfn s THR 101 Cb -0.22 -3.37 -0.29 0.00 -1.51 0.00 0.00 72.50 67.11 1xfn s THR 101 CO 0.25 0.10 2.25 -2.65 -2.21 0.00 0.00 174.62 172.36 1xfn n PRO 102 N 1.93 0.11 -4.14 7.08 -0.02 -1.22 -4.63 135.00 134.11 1xfn n PRO 102 Ca 0.05 -0.13 -0.29 0.00 -2.02 0.00 0.00 63.50 61.11 1xfn n PRO 102 Cb 0.41 -1.52 -0.08 0.00 -0.02 0.00 0.00 33.50 32.29 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 3.45 3.99 -0.27 3.45 -4.23 -0.40 -4.94 115.64 116.69 1xfn s THR 103 Ca 1.26 -1.12 -0.05 0.00 -1.18 0.00 0.00 61.69 60.60 1xfn s THR 103 Cb -0.76 -2.95 0.00 0.00 1.34 0.00 0.00 72.50 70.13 1xfn s THR 103 CO 0.48 0.03 0.03 -0.75 -0.54 0.00 0.00 174.62 173.88 1xfn s LYS 104 N -2.57 3.17 0.21 3.99 2.20 -1.26 -0.26 119.74 125.22 1xfn s LYS 104 Ca 0.27 -0.79 0.11 0.00 -0.36 0.00 0.00 55.97 55.20 1xfn s LYS 104 Cb -0.11 -3.24 -0.05 0.00 -1.51 0.00 0.00 37.83 32.93 1xfn s LYS 104 CO 0.19 -0.36 -0.22 0.54 -0.36 0.00 0.00 175.35 175.14 1xfn s VAL 105 N 1.48 2.28 -0.25 4.02 0.11 0.10 -2.98 120.40 125.16 1xfn s VAL 105 Ca 0.03 -2.12 -0.06 0.00 -2.93 0.00 0.00 61.98 56.90 1xfn s VAL 105 Cb -0.16 -2.13 -0.01 0.00 -1.53 0.00 0.00 36.38 32.55 1xfn s VAL 105 CO 0.00 -0.24 0.02 -0.75 -3.33 0.00 0.00 175.10 170.81 1xfn s LYS 106 N -2.95 3.35 -0.29 1.54 2.20 0.13 0.02 119.74 123.73 1xfn s LYS 106 Ca 0.22 -0.67 -0.09 0.00 -0.36 0.00 0.00 55.97 55.08 1xfn s LYS 106 Cb -0.07 -3.20 -0.02 0.00 -1.51 0.00 0.00 37.83 33.03 1xfn s LYS 106 CO 0.11 -0.28 0.13 0.08 -0.36 0.00 0.00 175.35 175.03 1xfn s VAL 107 N 1.52 4.57 -0.44 4.02 1.01 0.21 -1.31 120.40 129.97 1xfn s VAL 107 Ca 0.05 -0.32 -0.12 0.00 0.00 0.00 0.00 61.98 61.59 1xfn s VAL 107 Cb -0.15 -3.27 0.07 0.00 0.00 0.00 0.00 36.38 33.03 1xfn s VAL 107 CO 0.00 0.15 0.31 -2.28 0.00 0.00 0.00 175.10 173.28 1xfn s HIS 108 N 1.62 3.30 -0.19 5.22 2.46 -0.96 -1.14 115.29 125.60 1xfn s HIS 108 Ca 0.05 -1.26 -0.08 0.00 0.47 0.00 0.00 55.06 54.24 1xfn s HIS 108 Cb -0.16 -3.02 -0.04 0.00 -0.13 0.00 0.00 32.58 29.23 1xfn s HIS 108 CO 0.06 -0.82 0.07 0.00 -2.47 0.00 0.00 174.74 171.58 1xfn s MET 109 N 1.52 3.96 -0.06 2.88 0.23 -0.37 -1.29 119.30 126.16 1xfn s MET 109 Ca 0.03 -0.35 -0.05 0.00 -1.03 0.00 0.00 55.69 54.29 1xfn s MET 109 Cb -0.23 -3.24 0.02 0.00 -1.53 0.00 0.00 34.83 29.84 1xfn s MET 109 CO 0.04 0.22 0.16 -1.59 -2.03 0.00 0.00 175.02 171.83 1xfn s LYS 110 N 0.51 0.18 0.06 3.16 -2.85 -0.53 -2.02 119.74 118.26 1xfn s LYS 110 Ca 0.03 0.25 -0.31 0.00 -1.00 0.00 0.00 55.97 54.94 1xfn s LYS 110 Cb -0.13 0.06 -0.06 0.00 -2.06 0.00 0.00 37.83 35.64 1xfn s LYS 110 CO 0.01 -0.04 1.33 0.21 0.10 0.00 0.00 175.35 176.96 1xfn s LYS 111 N 0.21 4.34 -0.51 1.78 2.20 -0.14 0.91 119.74 128.53 1xfn s LYS 111 Ca -0.01 1.95 -0.00 0.00 -0.36 0.00 0.00 55.97 57.54 1xfn s LYS 111 Cb -0.02 -3.38 0.13 0.00 -1.51 0.00 0.00 37.83 33.05 1xfn s LYS 111 CO -0.01 -0.43 0.29 0.00 -0.36 0.00 0.00 175.35 174.84 1xfn s ALA 112 N 1.49 3.32 -1.16 3.13 0.00 0.90 -4.85 121.76 124.59 1xfn s ALA 112 Ca 0.62 -2.99 -0.21 0.00 0.00 0.00 0.00 51.96 49.38 1xfn s ALA 112 Cb -0.33 -2.38 0.02 0.00 0.00 0.00 0.00 23.12 20.43 1xfn s ALA 112 CO 0.29 -1.95 1.72 -1.17 0.00 0.00 0.00 175.76 174.65 1xfn s LEU 113 N 0.30 3.52 0.00 0.00 2.96 -1.26 -3.47 118.68 120.72 1xfn s LEU 113 Ca 0.14 -1.83 0.16 0.00 -0.22 0.00 0.00 54.13 52.38 1xfn s LEU 113 Cb -0.22 -2.58 0.26 0.00 0.50 0.00 0.00 46.19 44.16 1xfn s LEU 113 CO -0.03 -1.81 1.09 -0.24 -1.32 0.00 0.00 176.35 174.03 1xfn n SER 114 N 10.34 0.56 0.00 3.68 2.88 -1.26 -4.87 113.62 124.94 1xfn n SER 114 Ca 0.43 -1.97 0.00 0.00 -1.33 0.00 0.00 58.87 55.99 1xfn n SER 114 Cb 0.48 -0.23 0.00 0.00 -0.75 0.00 0.00 64.21 63.70 1xfn n SER 114 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1xfn n GLY 115 N 0.31 0.27 3.09 0.46 0.00 -1.26 -4.96 105.19 103.10 1xfn n GLY 115 Ca 0.02 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.94 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 -7.33 -3.84 1.61 9.92 -1.26 -5.01 116.55 110.63 1xfn n ASP 116 Ca 0.00 0.09 -0.09 0.00 -0.53 0.00 0.00 54.79 54.25 1xfn n ASP 116 Cb 0.00 -4.60 -0.05 0.00 -0.64 0.00 0.00 41.12 35.83 1xfn n ASP 116 CO 0.00 0.00 0.00 -0.55 0.13 0.00 0.00 177.20 176.78 1xfn s SER 117 N -2.67 -0.15 0.12 -2.24 0.15 -1.23 -3.94 113.70 103.75 1xfn s SER 117 Ca 0.15 -0.66 0.04 0.00 0.70 0.00 0.00 55.95 56.18 1xfn s SER 117 Cb -0.03 0.55 -0.04 0.00 -1.71 0.00 0.00 66.02 64.78 1xfn s SER 117 CO 0.79 -1.03 -0.10 -0.31 1.20 0.00 0.00 173.24 173.78 1xfn s TYR 118 N -3.92 1.18 -0.38 3.44 1.51 0.23 -0.07 117.35 119.33 1xfn s TYR 118 Ca 0.13 -0.70 -0.13 0.00 -1.01 0.00 0.00 57.07 55.36 1xfn s TYR 118 Cb 0.00 -0.62 0.01 0.00 -0.11 0.00 0.00 41.96 41.24 1xfn s TYR 118 CO -0.00 0.04 0.26 -1.58 -1.11 0.00 0.00 175.55 173.16 1xfn s TRP 119 N -2.84 3.24 -0.27 2.71 0.52 0.26 -1.26 118.94 121.29 1xfn s TRP 119 Ca 0.11 -0.60 -0.10 0.00 0.02 0.00 0.00 56.10 55.53 1xfn s TRP 119 Cb -0.00 -2.52 -0.04 0.00 -1.15 0.00 0.00 33.47 29.75 1xfn s TRP 119 CO 0.00 -0.55 0.15 0.08 0.02 0.00 0.00 176.95 176.65 1xfn s VAL 120 N 1.66 4.94 -0.09 4.03 1.01 0.11 -1.46 120.40 130.61 1xfn s VAL 120 Ca 0.05 0.03 -0.03 0.00 0.00 0.00 0.00 61.98 62.02 1xfn s VAL 120 Cb -0.19 -3.35 -0.04 0.00 0.00 0.00 0.00 36.38 32.81 1xfn s VAL 120 CO 0.09 0.27 0.05 -0.36 0.00 0.00 0.00 175.10 175.15 1xfn s PHE 121 N 1.71 3.31 -0.45 5.22 0.40 -0.41 -0.09 117.98 127.66 1xfn s PHE 121 Ca 0.07 0.30 -0.11 0.00 -0.60 0.00 0.00 56.93 56.58 1xfn s PHE 121 Cb -0.16 -1.83 0.09 0.00 0.51 0.00 0.00 43.02 41.63 1xfn s PHE 121 CO 0.08 0.56 0.32 0.08 0.70 0.00 0.00 175.22 176.96 1xfn s VAL 122 N -0.96 4.54 -0.37 -0.44 1.01 0.12 -2.26 120.40 122.04 1xfn s VAL 122 Ca 0.15 -1.37 -0.04 0.00 0.00 0.00 0.00 61.98 60.72 1xfn s VAL 122 Cb -0.12 -3.80 0.08 0.00 0.00 0.00 0.00 36.38 32.54 1xfn s VAL 122 CO 0.04 -0.58 0.15 -0.75 0.00 0.00 0.00 175.10 173.96 1xfn s LYS 123 N 1.48 2.33 -0.40 2.72 2.47 -0.42 -4.19 119.74 123.74 1xfn s LYS 123 Ca 0.04 -1.50 -0.29 0.00 -1.56 0.00 0.00 55.97 52.66 1xfn s LYS 123 Cb -0.24 -3.50 0.00 0.00 -1.46 0.00 0.00 37.83 32.63 1xfn s LYS 123 CO 0.03 -0.87 1.55 0.50 0.16 0.00 0.00 175.35 176.72 1xfn s ARG 124 N 1.27 3.46 0.00 4.03 3.00 -1.26 0.17 118.95 129.62 1xfn s ARG 124 Ca 0.02 1.07 0.11 0.00 -1.00 0.00 0.00 55.73 55.93 1xfn s ARG 124 Cb -0.22 -4.09 0.09 0.00 0.00 0.00 0.00 34.95 30.73 1xfn s ARG 124 CO -0.01 -1.70 0.84 0.28 0.00 0.00 0.00 175.30 174.71