#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 6.05 -1.12 1.96 0.00 -1.26 -4.88 120.51 121.25 1xfn n ALA 27 Ca 0.00 -2.64 0.14 0.00 0.00 0.00 0.00 53.44 50.94 1xfn n ALA 27 Cb 0.00 -3.12 -0.06 0.00 0.00 0.00 0.00 19.45 16.27 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 3.81 -2.93 -3.55 0.00 3.72 -1.26 -4.76 117.46 112.48 1xfn n PHE 28 Ca 0.59 1.56 -0.41 0.00 -0.05 0.00 0.00 57.45 59.14 1xfn n PHE 28 Cb 0.22 -2.67 -0.10 0.00 -0.94 0.00 0.00 39.48 35.99 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 -6.70 1.97 -0.10 1.37 0.00 -1.26 -4.28 107.32 98.32 1xfn s GLY 29 Ca 0.00 -1.94 0.03 0.00 0.00 0.00 0.00 44.72 42.81 1xfn s GLY 29 CO 0.00 0.93 -0.20 0.00 0.00 0.00 0.00 173.10 173.83 1xfn s ALA 30 N 1.53 1.92 -0.03 3.20 0.00 -1.26 -0.75 121.76 126.37 1xfn s ALA 30 Ca 0.03 -0.83 0.07 0.00 0.00 0.00 0.00 51.96 51.22 1xfn s ALA 30 Cb -0.21 -0.78 -0.02 0.00 0.00 0.00 0.00 23.12 22.11 1xfn s ALA 30 CO 0.05 0.17 -0.23 0.42 0.00 0.00 0.00 175.76 176.17 1xfn s ILE 31 N 0.55 1.82 -0.25 0.00 1.01 0.39 -1.53 121.20 123.19 1xfn s ILE 31 Ca -0.15 -0.97 -0.08 0.00 0.00 0.00 0.00 60.65 59.45 1xfn s ILE 31 Cb -0.17 -1.52 -0.03 0.00 0.01 0.00 0.00 42.46 40.75 1xfn s ILE 31 CO 0.05 0.51 0.09 -1.58 0.00 0.00 0.00 174.94 174.02 1xfn s GLN 32 N -0.43 3.75 0.05 2.79 0.74 -1.04 -0.06 119.66 125.47 1xfn s GLN 32 Ca 0.06 -0.43 0.01 0.00 0.05 0.00 0.00 55.36 55.05 1xfn s GLN 32 Cb -0.10 -3.38 -0.03 0.00 1.10 0.00 0.00 33.01 30.60 1xfn s GLN 32 CO 0.00 -0.14 -0.06 -0.48 -0.55 0.00 0.00 175.29 174.06 1xfn s LEU 33 N 1.50 2.35 0.41 3.68 2.34 0.17 -1.19 118.68 127.95 1xfn s LEU 33 Ca 0.06 -0.71 0.08 0.00 0.06 0.00 0.00 54.13 53.62 1xfn s LEU 33 Cb -0.15 -0.06 -0.01 0.00 -0.56 0.00 0.00 46.19 45.41 1xfn s LEU 33 CO 0.05 -0.33 0.46 1.51 -1.06 0.00 0.00 176.35 176.97 1xfn s ASP 34 N -2.09 5.34 0.63 1.48 1.47 -0.40 0.12 116.67 123.23 1xfn s ASP 34 Ca -0.03 -0.58 0.27 0.00 1.18 0.00 0.00 52.55 53.39 1xfn s ASP 34 Cb -0.04 -0.65 1.44 0.00 -0.34 0.00 0.00 42.92 43.33 1xfn s ASP 34 CO -0.02 -0.68 1.83 1.23 0.68 0.00 0.00 175.17 178.21 1xfn h GLY 35 N 0.87 0.00 1.86 2.12 0.00 -1.90 0.49 103.07 106.51 1xfn h GLY 35 Ca -0.41 0.00 -0.04 0.00 0.00 0.00 0.00 47.33 46.88 1xfn h GLY 35 CO 0.52 0.00 -0.32 -0.55 0.00 0.00 0.00 176.54 176.19 1xfn h ASP 36 N 0.00 0.00 0.00 0.19 3.32 -1.99 -3.47 116.42 114.47 1xfn h ASP 36 Ca 0.10 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.15 1xfn h ASP 36 Cb 1.03 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.58 1xfn h ASP 36 CO -0.00 0.19 0.00 0.61 -1.72 0.00 0.00 179.24 178.32 1xfn n GLY 37 N 1.16 0.92 3.74 2.75 0.00 0.17 -5.00 105.19 108.93 1xfn n GLY 37 Ca 0.02 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.63 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 -1.80 6.94 0.26 1.61 -0.87 -1.24 -0.99 114.94 118.85 1xfn s ASN 38 Ca 0.00 2.37 -0.15 0.00 -1.57 0.00 0.00 52.86 53.52 1xfn s ASN 38 Cb 0.00 -2.61 -0.08 0.00 -0.02 0.00 0.00 41.25 38.54 1xfn s ASN 38 CO 0.00 -0.49 0.68 -0.63 -2.57 0.00 0.00 177.10 174.09 1xfn s ILE 39 N 0.01 4.72 0.06 0.60 1.01 0.11 -1.27 121.20 126.44 1xfn s ILE 39 Ca 0.55 0.92 -0.02 0.00 0.00 0.00 0.00 60.65 62.10 1xfn s ILE 39 Cb -0.36 -3.68 -0.01 0.00 0.01 0.00 0.00 42.46 38.43 1xfn s ILE 39 CO 0.38 -0.03 -0.04 0.18 0.00 0.00 0.00 174.94 175.44 1xfn n LEU 40 N 0.04 1.07 -3.73 2.97 4.77 -0.33 -4.43 117.00 117.36 1xfn n LEU 40 Ca 0.01 0.14 -0.12 0.00 -0.03 0.00 0.00 56.01 56.01 1xfn n LEU 40 Cb 0.52 -0.35 -0.11 0.00 -2.33 0.00 0.00 43.42 41.16 1xfn n LEU 40 CO 0.43 -0.68 0.05 0.00 -1.33 0.00 0.00 177.39 175.86 1xfn s GLN 41 N -1.98 0.43 0.26 3.23 -2.07 -1.25 -4.79 119.66 113.49 1xfn s GLN 41 Ca -0.03 0.61 -0.06 0.00 -1.82 0.00 0.00 55.36 54.06 1xfn s GLN 41 Cb 0.00 0.14 -0.06 0.00 -1.09 0.00 0.00 33.01 32.01 1xfn s GLN 41 CO 0.04 -0.09 0.53 0.71 -1.32 0.00 0.00 175.29 175.16 1xfn s TYR 42 N 0.57 3.46 0.58 9.60 4.12 -0.87 -2.49 117.35 132.33 1xfn s TYR 42 Ca -0.03 0.67 -0.04 0.00 0.02 0.00 0.00 57.07 57.69 1xfn s TYR 42 Cb -0.05 -2.12 0.02 0.00 -1.52 0.00 0.00 41.96 38.30 1xfn s TYR 42 CO -0.03 0.23 0.87 1.21 0.02 0.00 0.00 175.55 177.85 1xfn s ASN 43 N -2.90 5.46 0.40 2.29 2.47 -0.58 -4.76 114.94 117.31 1xfn s ASN 43 Ca 0.44 0.52 0.14 0.00 0.42 0.00 0.00 52.86 54.38 1xfn s ASN 43 Cb -0.11 -1.48 0.98 0.00 -1.45 0.00 0.00 41.25 39.19 1xfn s ASN 43 CO 0.27 -1.11 1.88 0.00 -3.72 0.00 0.00 177.10 174.43 1xfn h ALA 44 N -0.13 2.04 -0.15 1.71 0.00 -1.89 -2.19 119.26 118.65 1xfn h ALA 44 Ca -0.45 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.46 1xfn h ALA 44 Cb 1.27 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.98 1xfn h ALA 44 CO 0.59 -0.29 0.05 0.00 0.00 0.00 0.00 179.25 179.60 1xfn h ALA 45 N 1.62 0.19 0.00 0.00 0.00 -1.93 0.56 119.26 119.70 1xfn h ALA 45 Ca 0.43 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 55.22 1xfn h ALA 45 Cb 0.91 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.64 1xfn h ALA 45 CO -0.17 -0.20 0.00 -1.91 0.00 0.00 0.00 179.25 176.97 1xfn n GLU 46 N -4.85 0.32 -0.06 0.00 4.07 -0.84 -1.25 120.64 118.03 1xfn n GLU 46 Ca -0.05 0.09 -0.12 0.00 -0.06 0.00 0.00 57.16 57.02 1xfn n GLU 46 Cb 0.14 -1.50 -0.04 0.00 -0.06 0.00 0.00 31.44 29.98 1xfn n GLU 46 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1xfn n GLY 47 N 0.31 -0.29 0.19 8.31 0.00 -0.97 -3.91 105.19 108.82 1xfn n GLY 47 Ca 0.10 -0.13 -0.17 0.00 0.00 0.00 0.00 46.02 45.82 1xfn n GLY 47 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1xfn h ASP 48 N -0.58 0.78 0.00 1.61 1.82 0.15 0.18 116.42 120.37 1xfn h ASP 48 Ca -0.24 -0.59 -0.01 0.00 -0.39 0.00 0.00 57.03 55.80 1xfn h ASP 48 Cb 1.04 -0.24 -0.00 0.00 0.68 0.00 0.00 39.33 40.81 1xfn h ASP 48 CO -0.15 1.38 -0.13 0.40 -1.61 0.00 0.00 179.24 179.13 1xfn h ILE 49 N 0.38 0.49 0.08 2.25 2.04 -1.32 -3.38 117.51 118.04 1xfn h ILE 49 Ca -0.09 -1.39 0.01 0.00 1.00 0.00 0.00 64.86 64.39 1xfn h ILE 49 Cb 1.56 0.94 -0.02 0.00 -0.74 0.00 0.00 36.82 38.56 1xfn h ILE 49 CO 0.18 0.16 -0.14 0.74 0.00 0.00 0.00 178.15 179.09 1xfn h THR 50 N -1.00 0.67 0.00 -0.27 2.02 -1.60 -3.48 112.91 109.25 1xfn h THR 50 Ca -0.02 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.16 1xfn h THR 50 Cb 0.38 0.67 0.00 0.00 -1.74 0.00 0.00 68.15 67.45 1xfn h THR 50 CO -0.01 0.00 0.00 0.61 0.37 0.00 0.00 175.52 176.49 1xfn n GLY 51 N -1.27 0.95 3.36 2.16 0.00 0.45 -5.01 105.19 105.83 1xfn n GLY 51 Ca -0.07 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.77 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 0.10 1.53 -0.16 1.61 1.81 -0.21 -5.03 118.95 118.60 1xfn s ARG 52 Ca 0.00 -1.86 -0.06 0.00 -1.72 0.00 0.00 55.73 52.10 1xfn s ARG 52 Cb 0.00 -0.34 -0.04 0.00 -0.45 0.00 0.00 34.95 34.12 1xfn s ARG 52 CO 0.00 -0.33 0.02 0.34 -0.68 0.00 0.00 175.30 174.65 1xfn s ASP 53 N -3.38 5.32 0.66 0.23 2.15 -1.26 -4.27 116.67 116.13 1xfn s ASP 53 Ca 0.36 0.02 0.34 0.00 0.43 0.00 0.00 52.55 53.70 1xfn s ASP 53 Cb 0.07 -1.86 1.83 0.00 -0.30 0.00 0.00 42.92 42.65 1xfn s ASP 53 CO 0.15 0.19 2.04 -0.65 -0.17 0.00 0.00 175.17 176.73 1xfn h PRO 54 N 6.54 0.00 -0.02 4.34 0.11 -1.89 -1.42 132.00 139.65 1xfn h PRO 54 Ca -0.36 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.75 1xfn h PRO 54 Cb 1.18 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.29 1xfn h PRO 54 CO 0.66 0.00 0.00 1.63 -0.21 0.00 0.00 178.00 180.08 1xfn n LYS 55 N -2.97 2.18 0.05 1.05 5.02 -1.26 -2.05 118.16 120.17 1xfn n LYS 55 Ca -0.02 -2.08 0.12 0.00 -2.02 0.00 0.00 58.31 54.31 1xfn n LYS 55 Cb 0.31 -1.28 0.28 0.00 -0.02 0.00 0.00 35.03 34.32 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 -0.91 0.19 -1.20 1.97 1.13 -0.54 -4.29 117.38 113.74 1xfn n GLN 56 Ca 0.09 0.08 -0.22 0.00 -1.94 0.00 0.00 57.00 55.01 1xfn n GLN 56 Cb 0.47 -1.64 -0.02 0.00 0.11 0.00 0.00 30.24 29.16 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 -1.93 3.07 -4.08 5.09 0.24 -1.26 -4.91 118.33 114.55 1xfn n VAL 57 Ca 0.05 -2.33 -0.35 0.00 -2.04 0.00 0.00 64.34 59.66 1xfn n VAL 57 Cb 0.40 -1.49 -0.09 0.00 -1.47 0.00 0.00 33.84 31.19 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 -2.19 4.75 -0.88 1.34 -1.09 -1.26 -4.04 121.20 117.83 1xfn s ILE 58 Ca 0.47 -0.06 0.00 0.00 -2.23 0.00 0.00 60.65 58.83 1xfn s ILE 58 Cb 0.32 -3.10 0.00 0.00 -1.58 0.00 0.00 42.46 38.10 1xfn s ILE 58 CO -0.11 0.51 0.00 0.61 -1.23 0.00 0.00 174.94 174.72 1xfn n GLY 59 N 3.06 1.01 3.32 6.18 0.00 -1.26 -4.98 105.19 112.51 1xfn n GLY 59 Ca -0.17 -0.55 -0.24 0.00 0.00 0.00 0.00 46.02 45.06 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 -2.58 1.22 -0.24 1.61 1.02 -1.26 -5.00 119.74 114.51 1xfn s LYS 60 Ca 0.00 -1.28 -0.07 0.00 0.02 0.00 0.00 55.97 54.64 1xfn s LYS 60 Cb 0.00 -1.45 -0.03 0.00 -0.52 0.00 0.00 37.83 35.83 1xfn s LYS 60 CO 0.00 0.32 0.07 1.21 -0.92 0.00 0.00 175.35 176.03 1xfn s ASN 61 N -2.19 5.22 0.23 2.83 3.84 -1.26 0.07 114.94 123.68 1xfn s ASN 61 Ca 0.11 -0.15 -0.06 0.00 0.21 0.00 0.00 52.86 52.97 1xfn s ASN 61 Cb -0.09 -1.93 0.38 0.00 -0.55 0.00 0.00 41.25 39.06 1xfn s ASN 61 CO 0.05 0.01 1.77 0.15 -2.79 0.00 0.00 177.10 176.30 1xfn h PHE 62 N 7.93 0.65 0.00 0.43 3.04 -1.40 0.58 116.94 128.18 1xfn h PHE 62 Ca -0.37 0.03 0.00 0.00 3.98 0.00 0.00 57.97 61.61 1xfn h PHE 62 Cb 1.18 -0.18 0.00 0.00 2.56 0.00 0.00 35.95 39.50 1xfn h PHE 62 CO 0.65 0.22 0.00 1.19 -2.02 0.00 0.00 178.31 178.35 1xfn n PHE 63 N -4.87 0.00 0.00 0.41 3.01 -1.26 -2.02 117.46 112.73 1xfn n PHE 63 Ca 0.12 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.58 1xfn n PHE 63 Cb 0.31 -0.27 0.00 0.00 -0.01 0.00 0.00 39.48 39.51 1xfn n PHE 63 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 1xfn n LYS 64 N -1.27 0.00 0.04 -1.08 5.02 -0.60 -3.13 118.16 117.15 1xfn n LYS 64 Ca 0.13 0.00 0.06 0.00 -2.02 0.00 0.00 58.31 56.48 1xfn n LYS 64 Cb 0.21 -0.39 -0.07 0.00 -0.02 0.00 0.00 35.03 34.75 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 -2.65 0.61 -0.09 4.39 8.00 0.19 -4.17 116.55 122.83 1xfn n ASP 65 Ca 0.00 0.25 0.02 0.00 0.71 0.00 0.00 54.79 55.77 1xfn n ASP 65 Cb 0.29 0.72 0.03 0.00 -0.02 0.00 0.00 41.12 42.14 1xfn n ASP 65 CO 0.00 0.00 0.00 0.52 -0.39 0.00 0.00 177.20 177.33 1xfn n VAL 66 N -2.66 0.71 0.00 2.53 0.31 -1.21 -4.92 118.33 113.10 1xfn n VAL 66 Ca -0.06 -0.78 0.00 0.00 -0.01 0.00 0.00 64.34 63.48 1xfn n VAL 66 Cb 0.69 0.51 0.00 0.00 -0.91 0.00 0.00 33.84 34.13 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 -0.45 0.00 0.57 3.52 0.00 -0.86 -4.97 120.51 118.32 1xfn n ALA 67 Ca 0.03 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.53 1xfn n ALA 67 Cb 0.47 0.00 0.29 0.00 0.00 0.00 0.00 19.45 20.21 1xfn n ALA 67 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 1xfn n PRO 68 N 0.00 0.21 -0.32 0.00 -0.02 -1.25 -1.63 135.00 131.98 1xfn n PRO 68 Ca 0.00 0.13 0.08 0.00 -2.02 0.00 0.00 63.50 61.69 1xfn n PRO 68 Cb 0.00 -1.50 0.21 0.00 -0.02 0.00 0.00 33.50 32.19 1xfn n PRO 68 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1xfn n THR 70 N -0.55 1.55 -1.56 0.00 -2.24 -0.65 -4.86 114.28 105.97 1xfn n THR 70 Ca 0.18 -0.65 -0.38 0.00 -2.27 0.00 0.00 64.05 60.93 1xfn n THR 70 Cb 0.76 -1.30 -0.03 0.00 -2.10 0.00 0.00 70.33 67.65 1xfn n THR 70 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 1xfn n ASP 71 N -3.21 2.58 -3.50 3.42 2.03 -1.18 -3.52 116.55 113.16 1xfn n ASP 71 Ca -0.39 -0.32 -0.13 0.00 0.52 0.00 0.00 54.79 54.48 1xfn n ASP 71 Cb 1.04 -1.58 -0.04 0.00 -0.72 0.00 0.00 41.12 39.82 1xfn n ASP 71 CO 0.00 0.00 0.00 -0.94 -1.92 0.00 0.00 177.20 174.34 1xfn s SER 72 N 11.20 -0.51 0.63 1.67 1.04 -1.26 -4.91 113.70 121.56 1xfn s SER 72 Ca 0.99 0.30 0.39 0.00 0.48 0.00 0.00 55.95 58.12 1xfn s SER 72 Cb -0.22 0.47 2.12 0.00 0.10 0.00 0.00 66.02 68.49 1xfn s SER 72 CO 0.29 -0.65 2.28 1.55 0.98 0.00 0.00 173.24 177.69 1xfn h PRO 73 N 2.42 0.00 0.00 4.02 0.13 -1.93 0.44 132.00 137.08 1xfn h PRO 73 Ca -0.26 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.87 1xfn h PRO 73 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 1xfn h PRO 73 CO 0.35 0.01 -1.08 -0.85 -0.23 0.00 0.00 178.00 176.20 1xfn n GLU 74 N -3.27 0.44 0.00 0.86 0.28 -1.26 -3.49 120.64 114.20 1xfn n GLU 74 Ca -0.02 0.03 -0.00 0.00 -0.16 0.00 0.00 57.16 57.00 1xfn n GLU 74 Cb 0.11 -1.68 -0.00 0.00 1.43 0.00 0.00 31.44 31.31 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 -2.26 0.00 -0.04 -1.84 -0.00 -0.81 -4.39 117.46 108.13 1xfn n PHE 75 Ca 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 57.45 57.45 1xfn n PHE 75 Cb 0.49 -0.01 0.28 0.00 -0.00 0.00 0.00 39.48 40.24 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 -0.01 0.64 -0.71 -5.13 5.03 -0.80 -1.04 116.97 114.94 1xfn h TYR 76 Ca 0.00 -0.05 -0.01 0.00 2.58 0.00 0.00 58.73 61.25 1xfn h TYR 76 Cb 0.01 -0.19 -0.03 0.00 1.55 0.00 0.00 36.73 38.07 1xfn h TYR 76 CO -0.01 0.57 0.42 0.78 -1.32 0.00 0.00 178.16 178.60 1xfn h GLY 77 N 0.85 1.03 1.27 1.82 0.00 -0.34 0.33 103.07 108.03 1xfn h GLY 77 Ca 0.14 -0.43 -0.18 0.00 0.00 0.00 0.00 47.33 46.86 1xfn h GLY 77 CO 0.00 0.41 -0.56 0.50 0.00 0.00 0.00 176.54 176.89 1xfn h LYS 78 N 0.98 0.76 -0.68 4.80 1.79 -1.39 0.26 116.57 123.09 1xfn h LYS 78 Ca 0.25 -0.49 -0.00 0.00 -2.18 0.00 0.00 60.65 58.23 1xfn h LYS 78 Cb -0.02 0.06 -0.03 0.00 -1.58 0.00 0.00 32.23 30.65 1xfn h LYS 78 CO -0.05 1.12 0.40 0.35 -1.08 0.00 0.00 179.45 180.19 1xfn h PHE 79 N 0.58 0.89 0.00 -1.35 3.57 -0.64 -1.41 116.94 118.58 1xfn h PHE 79 Ca 0.01 0.00 -0.02 0.00 3.53 0.00 0.00 57.97 61.49 1xfn h PHE 79 Cb 1.15 -0.29 -0.00 0.00 2.79 0.00 0.00 35.95 39.59 1xfn h PHE 79 CO 0.06 0.60 -0.46 0.87 -2.23 0.00 0.00 178.31 177.15 1xfn h LYS 80 N 0.93 0.00 -0.26 1.11 1.79 -0.77 -3.29 116.57 116.09 1xfn h LYS 80 Ca 0.24 0.00 -0.12 0.00 -2.18 0.00 0.00 60.65 58.59 1xfn h LYS 80 Cb -0.03 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 30.61 1xfn h LYS 80 CO -0.05 0.08 -0.35 1.49 -1.08 0.00 0.00 179.45 179.54 1xfn h GLU 81 N 0.00 0.57 -0.30 3.15 4.22 0.58 -0.44 114.58 122.36 1xfn h GLU 81 Ca -0.01 -0.27 -0.13 0.00 0.08 0.00 0.00 59.36 59.03 1xfn h GLU 81 Cb 1.08 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 30.32 1xfn h GLU 81 CO 0.01 0.85 -0.34 0.78 -2.18 0.00 0.00 179.01 178.12 1xfn h GLY 82 N 1.04 0.71 0.80 1.92 0.00 -1.47 -1.64 103.07 104.43 1xfn h GLY 82 Ca 0.05 -0.67 -0.01 0.00 0.00 0.00 0.00 47.33 46.70 1xfn h GLY 82 CO 0.07 0.61 -0.07 -2.08 0.00 0.00 0.00 176.54 175.07 1xfn h VAL 83 N 0.55 0.96 -0.68 4.60 2.07 -1.51 0.21 116.25 122.45 1xfn h VAL 83 Ca 0.06 -0.44 0.08 0.00 0.82 0.00 0.00 66.70 67.22 1xfn h VAL 83 Cb 0.85 1.23 -0.04 0.00 -1.52 0.00 0.00 31.29 31.81 1xfn h VAL 83 CO 0.07 0.10 0.45 0.00 0.02 0.00 0.00 177.57 178.22 1xfn h ALA 84 N 0.43 1.80 -0.35 1.67 0.00 -1.08 -2.96 119.26 118.77 1xfn h ALA 84 Ca -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.87 1xfn h ALA 84 Cb 0.32 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.95 1xfn h ALA 84 CO 0.03 0.08 0.00 0.45 0.00 0.00 0.00 179.25 179.81 1xfn n SER 85 N -4.48 0.00 0.13 0.00 2.88 -0.62 -5.00 113.62 106.53 1xfn n SER 85 Ca 0.10 0.79 0.00 0.00 -1.33 0.00 0.00 58.87 58.44 1xfn n SER 85 Cb 0.27 -0.44 0.00 0.00 -0.75 0.00 0.00 64.21 63.29 1xfn n SER 85 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1xfn n GLY 86 N -0.05 -1.76 3.72 0.46 0.00 0.60 -5.09 105.19 103.06 1xfn n GLY 86 Ca 0.00 0.47 -0.08 0.00 0.00 0.00 0.00 46.02 46.41 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 -1.74 -0.33 0.13 1.61 0.02 -0.43 -4.64 114.94 109.56 1xfn s ASN 87 Ca 0.00 -0.40 0.08 0.00 -1.02 0.00 0.00 52.86 51.52 1xfn s ASN 87 Cb 0.00 0.65 -0.04 0.00 0.02 0.00 0.00 41.25 41.88 1xfn s ASN 87 CO 0.00 -1.15 -0.19 -1.48 0.02 0.00 0.00 177.10 174.30 1xfn s LEU 88 N -2.86 2.37 -0.35 0.60 -0.00 -1.26 -4.73 118.68 112.46 1xfn s LEU 88 Ca 0.08 -0.78 0.08 0.00 -0.00 0.00 0.00 54.13 53.52 1xfn s LEU 88 Cb -0.04 -0.82 0.32 0.00 -0.00 0.00 0.00 46.19 45.65 1xfn s LEU 88 CO 0.01 -0.01 1.31 -0.46 -0.00 0.00 0.00 176.35 177.20 1xfn n ASN 89 N 0.68 -1.57 -4.94 1.48 0.23 -1.06 -2.62 115.26 107.47 1xfn n ASN 89 Ca -0.16 -2.19 -0.20 0.00 -0.53 0.00 0.00 54.58 51.50 1xfn n ASN 89 Cb 0.55 0.88 -0.02 0.00 -2.08 0.00 0.00 39.78 39.12 1xfn n ASN 89 CO 0.00 0.00 0.00 0.42 -0.93 0.00 0.00 177.26 176.75 1xfn s THR 90 N 0.14 3.86 -0.15 5.53 -4.23 -0.95 -4.82 115.64 115.03 1xfn s THR 90 Ca 0.15 -1.14 0.00 0.00 -1.18 0.00 0.00 61.69 59.52 1xfn s THR 90 Cb 0.34 -3.32 -0.00 0.00 1.34 0.00 0.00 72.50 70.85 1xfn s THR 90 CO -0.08 -0.16 -0.16 0.00 -0.54 0.00 0.00 174.62 173.68 1xfn s MET 91 N -4.11 3.19 0.24 3.99 0.23 -1.26 -1.55 119.30 120.04 1xfn s MET 91 Ca 0.43 -0.76 0.11 0.00 -1.03 0.00 0.00 55.69 54.45 1xfn s MET 91 Cb -0.08 -2.60 -0.05 0.00 -1.53 0.00 0.00 34.83 30.57 1xfn s MET 91 CO 0.29 0.01 -0.20 0.12 -2.03 0.00 0.00 175.02 173.22 1xfn s PHE 92 N 0.82 2.33 -0.36 3.16 2.19 -0.07 -4.91 117.98 121.14 1xfn s PHE 92 Ca -0.05 -0.33 -0.11 0.00 0.33 0.00 0.00 56.93 56.77 1xfn s PHE 92 Cb -0.15 -1.07 0.02 0.00 -1.31 0.00 0.00 43.02 40.51 1xfn s PHE 92 CO -0.00 0.63 0.20 -1.21 1.83 0.00 0.00 175.22 176.66 1xfn s GLU 93 N -3.19 2.92 0.01 10.12 8.01 -1.26 0.46 118.70 135.77 1xfn s GLU 93 Ca 0.27 -1.02 0.02 0.00 0.01 0.00 0.00 54.97 54.25 1xfn s GLU 93 Cb -0.06 -3.71 -0.01 0.00 -4.31 0.00 0.00 34.13 26.03 1xfn s GLU 93 CO 0.13 -0.65 -0.06 -0.47 0.01 0.00 0.00 175.26 174.22 1xfn s TYR 94 N 1.57 0.56 0.17 1.61 6.14 -0.85 -5.01 117.35 121.54 1xfn s TYR 94 Ca 0.03 -0.26 0.05 0.00 0.64 0.00 0.00 57.07 57.53 1xfn s TYR 94 Cb -0.19 -0.35 -0.04 0.00 0.42 0.00 0.00 41.96 41.81 1xfn s TYR 94 CO 0.07 -0.04 0.16 0.95 0.64 0.00 0.00 175.55 177.33 1xfn s THR 95 N -0.63 4.58 -0.34 4.34 -4.23 -1.26 -2.75 115.64 115.34 1xfn s THR 95 Ca -0.03 -1.07 -0.00 0.00 -1.18 0.00 0.00 61.69 59.41 1xfn s THR 95 Cb -0.05 -3.35 0.08 0.00 1.34 0.00 0.00 72.50 70.51 1xfn s THR 95 CO 0.00 -0.13 0.06 -0.36 -0.54 0.00 0.00 174.62 173.64 1xfn s PHE 96 N -1.79 3.48 -0.30 3.99 0.08 -0.56 -4.96 117.98 117.92 1xfn s PHE 96 Ca 0.32 -2.36 -0.03 0.00 0.12 0.00 0.00 56.93 54.97 1xfn s PHE 96 Cb -0.10 -2.60 0.11 0.00 -0.57 0.00 0.00 43.02 39.86 1xfn s PHE 96 CO 0.24 -0.90 0.16 0.34 -0.10 0.00 0.00 175.22 174.96 1xfn s ASP 97 N 1.32 3.28 0.00 1.36 -1.08 -1.25 -2.02 116.67 118.27 1xfn s ASP 97 Ca 0.02 -1.34 0.00 0.00 -0.52 0.00 0.00 52.55 50.71 1xfn s ASP 97 Cb -0.20 -0.26 0.00 0.00 -1.46 0.00 0.00 42.92 40.99 1xfn s ASP 97 CO -0.04 -0.42 0.00 0.00 0.52 0.00 0.00 175.17 175.23 1xfn n TYR 98 N 5.12 0.00 0.36 -5.34 4.19 -1.26 -4.88 117.16 115.35 1xfn n TYR 98 Ca -0.04 0.00 0.11 0.00 3.31 0.00 0.00 57.90 61.28 1xfn n TYR 98 Cb 0.42 0.00 0.18 0.00 0.49 0.00 0.00 39.34 40.43 1xfn n TYR 98 CO 0.00 0.00 0.00 1.04 0.91 0.00 0.00 176.86 178.81 1xfn n GLN 99 N 0.00 2.34 -4.01 2.98 1.13 -1.26 -4.89 117.38 113.67 1xfn n GLN 99 Ca 0.00 -2.13 -0.14 0.00 -1.94 0.00 0.00 57.00 52.79 1xfn n GLN 99 Cb 0.00 -1.46 -0.14 0.00 0.11 0.00 0.00 30.24 28.74 1xfn n GLN 99 CO 0.00 0.00 0.00 1.41 -1.44 0.00 0.00 177.06 177.03 1xfn s MET 100 N -1.46 0.22 0.48 -1.09 1.75 -1.26 -5.13 119.30 112.80 1xfn s MET 100 Ca 0.34 -0.08 -0.24 0.00 -1.25 0.00 0.00 55.69 54.46 1xfn s MET 100 Cb 0.20 -0.22 -0.07 0.00 2.84 0.00 0.00 34.83 37.59 1xfn s MET 100 CO 0.29 0.04 1.36 0.95 -0.65 0.00 0.00 175.02 177.01 1xfn s THR 101 N 0.00 2.23 -0.86 10.11 -4.23 -1.26 -3.77 115.64 117.86 1xfn s THR 101 Ca 0.00 0.19 -0.20 0.00 -1.18 0.00 0.00 61.69 60.51 1xfn s THR 101 Cb -0.02 -3.11 -0.22 0.00 1.34 0.00 0.00 72.50 70.50 1xfn s THR 101 CO -0.00 0.01 2.33 -0.81 -0.54 0.00 0.00 174.62 175.61 1xfn n PRO 102 N -0.49 0.34 -3.33 3.99 -0.04 -1.19 -4.69 135.00 129.60 1xfn n PRO 102 Ca 0.07 -0.45 -0.36 0.00 -0.04 0.00 0.00 63.50 62.72 1xfn n PRO 102 Cb 0.44 -2.55 -0.06 0.00 -0.04 0.00 0.00 33.50 31.29 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 8.73 4.82 -0.35 0.52 -4.23 -0.86 -4.90 115.64 119.37 1xfn s THR 103 Ca 1.10 0.94 -0.05 0.00 -1.18 0.00 0.00 61.69 62.50 1xfn s THR 103 Cb -0.46 -3.78 0.06 0.00 1.34 0.00 0.00 72.50 69.66 1xfn s THR 103 CO 0.30 0.32 0.11 -0.54 -0.54 0.00 0.00 174.62 174.27 1xfn s LYS 104 N -1.76 2.49 0.21 3.99 3.01 -1.26 -1.49 119.74 124.93 1xfn s LYS 104 Ca 0.36 -1.33 0.05 0.00 -1.01 0.00 0.00 55.97 54.04 1xfn s LYS 104 Cb -0.16 -3.45 -0.05 0.00 -1.01 0.00 0.00 37.83 33.16 1xfn s LYS 104 CO 0.19 -0.75 -0.06 0.14 0.51 0.00 0.00 175.35 175.38 1xfn s VAL 105 N 1.33 1.28 -0.23 3.17 -7.23 -1.11 -1.66 120.40 115.95 1xfn s VAL 105 Ca -0.01 -2.08 -0.07 0.00 -1.81 0.00 0.00 61.98 58.01 1xfn s VAL 105 Cb -0.20 -2.19 -0.03 0.00 0.56 0.00 0.00 36.38 34.51 1xfn s VAL 105 CO 0.01 -0.47 0.06 -0.75 -0.31 0.00 0.00 175.10 173.64 1xfn s LYS 106 N -3.78 3.74 -0.34 4.82 2.20 0.21 -2.02 119.74 124.57 1xfn s LYS 106 Ca 0.25 -0.45 -0.10 0.00 -0.36 0.00 0.00 55.97 55.31 1xfn s LYS 106 Cb 0.04 -3.28 0.01 0.00 -1.51 0.00 0.00 37.83 33.09 1xfn s LYS 106 CO 0.07 -0.05 0.18 0.54 -0.36 0.00 0.00 175.35 175.73 1xfn s VAL 107 N 1.24 4.62 -0.44 4.02 0.11 0.17 -1.17 120.40 128.95 1xfn s VAL 107 Ca 0.05 -0.61 -0.11 0.00 -2.93 0.00 0.00 61.98 58.38 1xfn s VAL 107 Cb -0.14 -3.46 0.08 0.00 -1.53 0.00 0.00 36.38 31.33 1xfn s VAL 107 CO 0.03 -0.07 0.31 -2.28 -3.33 0.00 0.00 175.10 169.76 1xfn s HIS 108 N 1.59 3.32 -0.20 1.54 2.46 -0.42 -0.89 115.29 122.69 1xfn s HIS 108 Ca 0.03 -1.42 -0.08 0.00 0.47 0.00 0.00 55.06 54.07 1xfn s HIS 108 Cb -0.18 -3.10 -0.04 0.00 -0.13 0.00 0.00 32.58 29.13 1xfn s HIS 108 CO 0.07 -0.86 0.09 0.00 -2.47 0.00 0.00 174.74 171.57 1xfn s MET 109 N 1.47 3.97 0.14 2.88 0.23 -0.59 -0.51 119.30 126.90 1xfn s MET 109 Ca 0.04 -0.34 0.00 0.00 -1.03 0.00 0.00 55.69 54.36 1xfn s MET 109 Cb -0.24 -3.31 -0.04 0.00 -1.53 0.00 0.00 34.83 29.71 1xfn s MET 109 CO 0.03 0.18 0.03 0.15 -2.03 0.00 0.00 175.02 173.37 1xfn s LYS 110 N 0.66 0.98 0.15 3.16 1.02 -0.62 -2.23 119.74 122.86 1xfn s LYS 110 Ca 0.05 -1.47 -0.05 0.00 0.02 0.00 0.00 55.97 54.52 1xfn s LYS 110 Cb -0.13 0.02 -0.06 0.00 -0.52 0.00 0.00 37.83 37.15 1xfn s LYS 110 CO 0.01 -0.20 0.40 0.21 -0.92 0.00 0.00 175.35 174.86 1xfn s LYS 111 N -3.98 3.64 -0.13 1.68 2.36 -1.08 -0.19 119.74 122.05 1xfn s LYS 111 Ca 0.23 -0.04 -0.03 0.00 -2.55 0.00 0.00 55.97 53.58 1xfn s LYS 111 Cb 0.07 -2.82 0.05 0.00 -1.05 0.00 0.00 37.83 34.07 1xfn s LYS 111 CO 0.02 0.45 0.05 0.00 1.55 0.00 0.00 175.35 177.41 1xfn s ALA 112 N -1.68 0.61 -0.20 3.13 0.00 0.46 -4.72 121.76 119.36 1xfn s ALA 112 Ca 0.42 -0.27 0.01 0.00 0.00 0.00 0.00 51.96 52.12 1xfn s ALA 112 Cb -0.12 -0.92 0.24 0.00 0.00 0.00 0.00 23.12 22.32 1xfn s ALA 112 CO 0.24 -0.85 1.53 -0.11 0.00 0.00 0.00 175.76 176.57 1xfn n LEU 113 N 5.19 4.94 -0.05 0.00 7.94 -1.26 -2.40 117.00 131.36 1xfn n LEU 113 Ca -0.07 -2.54 -0.03 0.00 -1.11 0.00 0.00 56.01 52.27 1xfn n LEU 113 Cb 0.49 -0.75 -0.02 0.00 0.53 0.00 0.00 43.42 43.67 1xfn n LEU 113 CO 0.10 0.84 0.07 0.77 -1.11 0.00 0.00 177.39 178.06 1xfn h SER 114 N 0.66 -0.01 0.00 1.96 4.64 -1.95 -3.41 113.55 115.43 1xfn h SER 114 Ca 0.24 -0.16 -0.01 0.00 -0.47 0.00 0.00 61.79 61.39 1xfn h SER 114 Cb 1.51 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.59 1xfn h SER 114 CO 0.48 0.57 -0.26 0.61 -0.87 0.00 0.00 176.83 177.35 1xfn n GLY 115 N 1.71 3.07 2.89 -0.77 0.00 -1.26 -5.04 105.19 105.80 1xfn n GLY 115 Ca -0.02 -0.70 -0.06 0.00 0.00 0.00 0.00 46.02 45.24 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 -0.79 -7.87 -1.22 1.61 4.64 -1.16 -5.07 116.55 106.70 1xfn n ASP 116 Ca 0.10 0.37 -0.01 0.00 -1.38 0.00 0.00 54.79 53.86 1xfn n ASP 116 Cb 0.69 -5.34 0.00 0.00 -1.04 0.00 0.00 41.12 35.43 1xfn n ASP 116 CO 0.00 0.00 0.00 -1.20 -0.82 0.00 0.00 177.20 175.18 1xfn n SER 117 N -0.70 -0.28 -4.29 1.67 7.64 -1.01 -4.79 113.62 111.85 1xfn n SER 117 Ca 0.09 -1.20 -0.26 0.00 1.01 0.00 0.00 58.87 58.51 1xfn n SER 117 Cb 0.47 0.47 -0.13 0.00 -1.01 0.00 0.00 64.21 64.00 1xfn n SER 117 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1xfn s TYR 118 N -8.00 1.92 -0.40 1.43 1.51 0.33 -0.40 117.35 113.74 1xfn s TYR 118 Ca 0.02 -0.40 -0.12 0.00 -1.01 0.00 0.00 57.07 55.57 1xfn s TYR 118 Cb -0.01 -1.09 0.04 0.00 -0.11 0.00 0.00 41.96 40.80 1xfn s TYR 118 CO 0.02 0.18 0.25 -1.58 -1.11 0.00 0.00 175.55 173.30 1xfn s TRP 119 N -0.99 3.26 -0.15 2.71 0.52 0.73 -0.65 118.94 124.37 1xfn s TRP 119 Ca 0.08 -1.03 -0.08 0.00 0.02 0.00 0.00 56.10 55.09 1xfn s TRP 119 Cb -0.10 -2.63 -0.04 0.00 -1.15 0.00 0.00 33.47 29.55 1xfn s TRP 119 CO 0.03 -0.70 0.13 0.54 0.02 0.00 0.00 176.95 176.98 1xfn s VAL 120 N 1.55 5.43 -0.04 4.03 0.11 0.92 -1.59 120.40 130.81 1xfn s VAL 120 Ca 0.03 0.19 0.07 0.00 -2.93 0.00 0.00 61.98 59.33 1xfn s VAL 120 Cb -0.20 -3.41 -0.01 0.00 -1.53 0.00 0.00 36.38 31.22 1xfn s VAL 120 CO 0.06 0.55 -0.25 -0.36 -3.33 0.00 0.00 175.10 171.77 1xfn s PHE 121 N -0.47 2.37 -0.47 1.54 0.40 0.33 -0.46 117.98 121.22 1xfn s PHE 121 Ca 0.12 -0.60 -0.12 0.00 -0.60 0.00 0.00 56.93 55.73 1xfn s PHE 121 Cb -0.12 -1.54 0.10 0.00 0.51 0.00 0.00 43.02 41.97 1xfn s PHE 121 CO 0.02 -0.14 0.36 0.08 0.70 0.00 0.00 175.22 176.23 1xfn s VAL 122 N -0.34 4.63 -0.22 -0.44 1.01 0.07 -1.30 120.40 123.80 1xfn s VAL 122 Ca 0.02 -1.47 -0.07 0.00 0.00 0.00 0.00 61.98 60.46 1xfn s VAL 122 Cb -0.12 -3.91 -0.03 0.00 0.00 0.00 0.00 36.38 32.32 1xfn s VAL 122 CO 0.02 -0.68 0.06 -0.75 0.00 0.00 0.00 175.10 173.75 1xfn s LYS 123 N 1.49 3.74 0.29 2.72 2.20 -0.32 -4.03 119.74 125.82 1xfn s LYS 123 Ca 0.04 -0.45 -0.29 0.00 -0.36 0.00 0.00 55.97 54.91 1xfn s LYS 123 Cb -0.26 -3.25 -0.10 0.00 -1.51 0.00 0.00 37.83 32.72 1xfn s LYS 123 CO 0.02 -0.01 1.37 0.50 -0.36 0.00 0.00 175.35 176.87 1xfn s ARG 124 N 1.13 4.31 0.00 4.03 3.52 -1.26 0.64 118.95 131.32 1xfn s ARG 124 Ca 0.04 2.26 0.00 0.00 -0.13 0.00 0.00 55.73 57.90 1xfn s ARG 124 Cb -0.14 -3.09 0.00 0.00 -1.56 0.00 0.00 34.95 30.15 1xfn s ARG 124 CO 0.03 -0.31 0.14 1.55 -0.81 0.00 0.00 175.30 175.90