#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 1.92 -2.64 -1.18 0.00 -1.26 -4.50 120.51 112.85 1xfn n ALA 27 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 53.44 53.01 1xfn n ALA 27 Cb 0.00 0.30 -0.02 0.00 0.00 0.00 0.00 19.45 19.73 1xfn n ALA 27 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.50 177.44 1xfn s PHE 28 N -1.68 3.18 -0.32 0.00 0.08 -1.26 -4.39 117.98 113.58 1xfn s PHE 28 Ca 0.00 1.23 -0.11 0.00 0.12 0.00 0.00 56.93 58.17 1xfn s PHE 28 Cb 0.00 -3.61 -0.01 0.00 -0.57 0.00 0.00 43.02 38.83 1xfn s PHE 28 CO 0.00 -0.71 0.19 0.20 -0.10 0.00 0.00 175.22 174.80 1xfn s GLY 29 N 1.58 1.91 -0.45 4.36 0.00 -0.91 -4.55 107.32 109.27 1xfn s GLY 29 Ca 0.45 -1.38 -0.11 0.00 0.00 0.00 0.00 44.72 43.67 1xfn s GLY 29 CO 0.14 0.73 0.32 0.00 0.00 0.00 0.00 173.10 174.29 1xfn s ALA 30 N 1.66 3.40 0.24 3.20 0.00 -1.26 -0.06 121.76 128.93 1xfn s ALA 30 Ca 0.05 -2.20 0.09 0.00 0.00 0.00 0.00 51.96 49.90 1xfn s ALA 30 Cb -0.17 -2.83 -0.04 0.00 0.00 0.00 0.00 23.12 20.08 1xfn s ALA 30 CO 0.08 -1.72 -0.02 0.42 0.00 0.00 0.00 175.76 174.52 1xfn s ILE 31 N 1.49 3.42 -0.24 0.00 1.01 0.60 -2.90 121.20 124.59 1xfn s ILE 31 Ca 0.04 -1.81 0.02 0.00 0.00 0.00 0.00 60.65 58.90 1xfn s ILE 31 Cb -0.24 -2.79 0.05 0.00 0.01 0.00 0.00 42.46 39.49 1xfn s ILE 31 CO 0.03 -0.29 -0.13 -1.58 0.00 0.00 0.00 174.94 172.97 1xfn s GLN 32 N -3.41 2.43 -0.00 2.79 0.74 -1.18 -0.23 119.66 120.79 1xfn s GLN 32 Ca 0.30 -1.21 0.05 0.00 0.05 0.00 0.00 55.36 54.55 1xfn s GLN 32 Cb -0.07 -2.80 -0.03 0.00 1.10 0.00 0.00 33.01 31.21 1xfn s GLN 32 CO 0.19 -0.47 -0.14 -0.51 -0.55 0.00 0.00 175.29 173.81 1xfn s LEU 33 N 1.15 2.80 0.40 3.68 1.43 -0.59 -1.17 118.68 126.38 1xfn s LEU 33 Ca -0.05 -0.27 0.08 0.00 -1.03 0.00 0.00 54.13 52.86 1xfn s LEU 33 Cb -0.18 -1.61 -0.01 0.00 0.03 0.00 0.00 46.19 44.42 1xfn s LEU 33 CO -0.07 0.30 0.47 1.51 0.23 0.00 0.00 176.35 178.79 1xfn s ASP 34 N -1.16 5.47 0.46 2.29 -4.77 -0.77 0.78 116.67 118.97 1xfn s ASP 34 Ca 0.14 -0.50 0.24 0.00 -3.30 0.00 0.00 52.55 49.13 1xfn s ASP 34 Cb -0.11 -0.73 1.25 0.00 -1.09 0.00 0.00 42.92 42.24 1xfn s ASP 34 CO 0.04 -0.65 1.84 1.23 0.70 0.00 0.00 175.17 178.33 1xfn h GLY 35 N 0.85 0.62 2.00 2.12 0.00 -1.91 0.30 103.07 107.04 1xfn h GLY 35 Ca -0.42 -0.12 -0.02 0.00 0.00 0.00 0.00 47.33 46.77 1xfn h GLY 35 CO 0.51 -0.04 -0.11 -0.55 0.00 0.00 0.00 176.54 176.35 1xfn h ASP 36 N 0.25 0.00 0.00 0.19 3.32 -1.96 -3.47 116.42 114.74 1xfn h ASP 36 Ca 0.50 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.55 1xfn h ASP 36 Cb 1.52 0.00 0.00 0.00 0.22 0.00 0.00 39.33 41.07 1xfn h ASP 36 CO -0.14 0.11 0.00 0.61 -1.72 0.00 0.00 179.24 178.10 1xfn n GLY 37 N 1.13 1.36 3.82 2.75 0.00 0.11 -4.98 105.19 109.38 1xfn n GLY 37 Ca 0.04 0.00 -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 -1.31 0.00 0.00 0.00 173.32 172.01 1xfn s ASN 38 N -2.00 6.99 0.11 1.61 0.02 -1.25 -0.37 114.94 120.04 1xfn s ASN 38 Ca 0.00 1.52 -0.11 0.00 -1.02 0.00 0.00 52.86 53.25 1xfn s ASN 38 Cb 0.00 -2.47 -0.06 0.00 0.02 0.00 0.00 41.25 38.74 1xfn s ASN 38 CO 0.00 -0.17 0.46 -0.63 0.02 0.00 0.00 177.10 176.78 1xfn s ILE 39 N -1.86 5.01 -0.13 0.60 -1.09 0.10 -1.86 121.20 121.98 1xfn s ILE 39 Ca 0.53 0.57 -0.12 0.00 -2.23 0.00 0.00 60.65 59.40 1xfn s ILE 39 Cb -0.13 -3.67 -0.04 0.00 -1.58 0.00 0.00 42.46 37.04 1xfn s ILE 39 CO 0.18 0.26 -0.23 0.18 -1.23 0.00 0.00 174.94 174.10 1xfn n LEU 40 N 0.82 1.41 -3.54 2.97 7.99 -0.32 -3.63 117.00 122.71 1xfn n LEU 40 Ca -0.07 0.31 -0.07 0.00 -0.01 0.00 0.00 56.01 56.17 1xfn n LEU 40 Cb 0.52 -0.70 -0.02 0.00 -0.11 0.00 0.00 43.42 43.11 1xfn n LEU 40 CO 0.42 -0.37 0.81 0.00 -1.51 0.00 0.00 177.39 176.75 1xfn s GLN 41 N -2.30 0.62 0.06 3.23 1.03 -1.26 -4.47 119.66 116.57 1xfn s GLN 41 Ca -0.19 -0.18 0.05 0.00 0.04 0.00 0.00 55.36 55.08 1xfn s GLN 41 Cb 0.03 0.29 -0.04 0.00 0.03 0.00 0.00 33.01 33.31 1xfn s GLN 41 CO 0.28 -0.26 -0.06 0.71 -2.54 0.00 0.00 175.29 173.42 1xfn s TYR 42 N -2.60 2.87 0.32 9.60 4.12 -1.17 -3.12 117.35 127.36 1xfn s TYR 42 Ca 0.05 -0.07 -0.05 0.00 0.02 0.00 0.00 57.07 57.02 1xfn s TYR 42 Cb -0.01 -1.53 0.07 0.00 -1.52 0.00 0.00 41.96 38.97 1xfn s TYR 42 CO -0.06 0.42 0.43 0.27 0.02 0.00 0.00 175.55 176.63 1xfn n ASN 43 N 0.99 0.04 -0.53 2.29 6.94 -1.14 -4.74 115.26 119.11 1xfn n ASN 43 Ca -0.13 -1.16 0.00 0.00 -0.02 0.00 0.00 54.58 53.26 1xfn n ASN 43 Cb 0.52 -0.33 0.00 0.00 -2.36 0.00 0.00 39.78 37.62 1xfn n ASN 43 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1xfn n ALA 44 N -3.27 2.37 -0.04 -2.53 0.00 -1.26 -3.70 120.51 112.08 1xfn n ALA 44 Ca -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.33 1xfn n ALA 44 Cb 0.19 -1.00 -0.01 0.00 0.00 0.00 0.00 19.45 18.62 1xfn n ALA 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1xfn n ALA 45 N 0.08 0.37 0.08 0.00 0.00 -1.26 -0.38 120.51 119.40 1xfn n ALA 45 Ca 0.00 -0.46 -0.13 0.00 0.00 0.00 0.00 53.44 52.85 1xfn n ALA 45 Cb 0.24 0.01 -0.08 0.00 0.00 0.00 0.00 19.45 19.63 1xfn n ALA 45 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 1xfn h GLU 46 N -0.48 -0.13 0.00 0.00 4.57 -1.85 -1.89 114.58 114.81 1xfn h GLU 46 Ca 0.00 0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.19 1xfn h GLU 46 Cb 0.42 0.03 0.00 0.00 -0.16 0.00 0.00 28.75 29.04 1xfn h GLU 46 CO 0.00 -0.03 0.00 0.41 -1.18 0.00 0.00 179.01 178.21 1xfn n GLY 47 N -1.00 -1.04 0.15 1.92 0.00 -1.22 -1.53 105.19 102.48 1xfn n GLY 47 Ca -0.08 -0.14 0.12 0.00 0.00 0.00 0.00 46.02 45.92 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 0.00 0.00 0.00 1.61 1.82 -1.51 -3.41 116.42 114.93 1xfn h ASP 48 Ca 0.00 -0.03 0.00 0.00 -0.39 0.00 0.00 57.03 56.61 1xfn h ASP 48 Cb 0.16 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.17 1xfn h ASP 48 CO 0.00 0.01 -0.24 -0.38 -1.61 0.00 0.00 179.24 177.03 1xfn n ILE 49 N -2.75 0.66 0.00 2.25 2.08 -1.03 -4.91 119.36 115.67 1xfn n ILE 49 Ca 0.03 0.26 0.00 0.00 0.56 0.00 0.00 62.75 63.60 1xfn n ILE 49 Cb 0.51 -1.59 0.00 0.00 -0.75 0.00 0.00 39.64 37.81 1xfn n ILE 49 CO 0.00 0.00 0.00 0.41 0.56 0.00 0.00 176.55 177.52 1xfn n THR 50 N -3.21 0.00 -1.62 1.39 -1.04 -0.97 -5.07 114.28 103.77 1xfn n THR 50 Ca -0.03 0.00 -0.15 0.00 -2.04 0.00 0.00 64.05 61.83 1xfn n THR 50 Cb 0.12 -0.02 -0.08 0.00 -1.82 0.00 0.00 70.33 68.53 1xfn n THR 50 CO 0.00 0.00 0.00 -0.83 -0.64 0.00 0.00 175.07 173.60 1xfn s GLY 51 N -1.68 -0.80 0.22 3.41 0.00 -0.58 -4.79 107.32 103.09 1xfn s GLY 51 Ca 0.00 -1.01 0.00 0.00 0.00 0.00 0.00 44.72 43.71 1xfn s GLY 51 CO 0.00 4.18 0.00 0.54 0.00 0.00 0.00 173.10 177.82 1xfn n ARG 52 N 8.69 -1.91 -3.97 2.90 5.12 -1.26 -3.38 116.66 122.84 1xfn n ARG 52 Ca 0.45 1.26 -0.35 0.00 -1.93 0.00 0.00 57.85 57.28 1xfn n ARG 52 Cb 0.44 -2.34 -0.09 0.00 -1.16 0.00 0.00 32.46 29.32 1xfn n ARG 52 CO 0.00 0.00 0.00 0.34 -1.93 0.00 0.00 177.63 176.04 1xfn s ASP 53 N -6.02 5.82 0.66 0.55 2.15 -1.26 -4.33 116.67 114.24 1xfn s ASP 53 Ca 0.00 0.18 0.34 0.00 0.43 0.00 0.00 52.55 53.50 1xfn s ASP 53 Cb 0.00 -1.95 1.85 0.00 -0.30 0.00 0.00 42.92 42.52 1xfn s ASP 53 CO 0.00 0.24 2.05 -0.65 -0.17 0.00 0.00 175.17 176.64 1xfn h PRO 54 N 6.24 0.00 -0.01 4.34 0.11 -1.85 -0.80 132.00 140.03 1xfn h PRO 54 Ca -0.42 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.69 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 0.68 0.00 -0.18 1.63 -0.21 0.00 0.00 178.00 179.92 1xfn n LYS 55 N -3.01 1.65 -0.90 1.05 4.01 -1.26 -3.03 118.16 116.67 1xfn n LYS 55 Ca -0.02 -0.82 -0.04 0.00 -0.51 0.00 0.00 58.31 56.93 1xfn n LYS 55 Cb 0.30 -1.17 0.28 0.00 -0.51 0.00 0.00 35.03 33.93 1xfn n LYS 55 CO 0.00 0.00 0.00 1.04 -1.11 0.00 0.00 177.40 177.33 1xfn n GLN 56 N 0.02 3.25 -0.04 1.97 6.02 -0.30 -4.11 117.38 124.19 1xfn n GLN 56 Ca 0.06 -3.06 0.02 0.00 -0.01 0.00 0.00 57.00 54.00 1xfn n GLN 56 Cb 0.27 -2.10 0.04 0.00 1.02 0.00 0.00 30.24 29.47 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 -0.41 1.09 -2.92 5.09 0.24 -1.25 -4.88 118.33 115.30 1xfn n VAL 57 Ca 0.37 -1.12 -0.40 0.00 -2.04 0.00 0.00 64.34 61.15 1xfn n VAL 57 Cb 1.27 0.43 -0.05 0.00 -1.47 0.00 0.00 33.84 34.02 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 -1.18 4.76 -1.22 1.34 1.01 -1.26 -2.80 121.20 121.84 1xfn s ILE 58 Ca 0.07 1.72 0.00 0.00 0.00 0.00 0.00 60.65 62.44 1xfn s ILE 58 Cb 0.05 -4.16 0.00 0.00 0.01 0.00 0.00 42.46 38.36 1xfn s ILE 58 CO 0.03 0.32 0.00 0.61 0.00 0.00 0.00 174.94 175.89 1xfn n GLY 59 N 2.54 1.26 3.28 6.18 0.00 -1.24 -4.98 105.19 112.23 1xfn n GLY 59 Ca -0.01 -0.42 -0.25 0.00 0.00 0.00 0.00 46.02 45.35 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 -2.92 1.24 -0.23 1.61 1.02 -1.12 -4.97 119.74 114.37 1xfn s LYS 60 Ca 0.00 -1.10 -0.11 0.00 0.02 0.00 0.00 55.97 54.77 1xfn s LYS 60 Cb 0.00 -1.47 -0.05 0.00 -0.52 0.00 0.00 37.83 35.80 1xfn s LYS 60 CO 0.00 0.35 0.20 1.21 -0.92 0.00 0.00 175.35 176.20 1xfn s ASN 61 N -1.67 6.18 0.00 2.83 3.84 -1.26 0.02 114.94 124.87 1xfn s ASN 61 Ca 0.07 0.19 0.07 0.00 0.21 0.00 0.00 52.86 53.40 1xfn s ASN 61 Cb -0.10 -2.13 0.30 0.00 -0.55 0.00 0.00 41.25 38.78 1xfn s ASN 61 CO 0.04 0.04 1.20 0.33 -2.79 0.00 0.00 177.10 175.91 1xfn n PHE 62 N 4.31 0.00 -1.22 0.43 -0.00 0.50 -0.30 117.46 121.18 1xfn n PHE 62 Ca -0.14 0.00 0.09 0.00 -0.00 0.00 0.00 57.45 57.40 1xfn n PHE 62 Cb 0.52 -0.47 0.12 0.00 -0.00 0.00 0.00 39.48 39.66 1xfn n PHE 62 CO 0.00 0.00 0.00 1.19 -0.00 0.00 0.00 176.76 177.95 1xfn n PHE 63 N -1.47 0.00 0.00 -5.13 3.01 -1.23 -4.18 117.46 108.46 1xfn n PHE 63 Ca 0.02 -0.90 0.00 0.00 1.01 0.00 0.00 57.45 57.58 1xfn n PHE 63 Cb 0.08 -0.14 0.00 0.00 -0.01 0.00 0.00 39.48 39.40 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 -1.23 0.00 0.00 -1.08 4.76 -0.85 -4.12 118.16 115.64 1xfn n LYS 64 Ca 0.14 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.58 1xfn n LYS 64 Cb 0.65 -0.11 0.00 0.00 -1.84 0.00 0.00 35.03 33.73 1xfn n LYS 64 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 1xfn n ASP 65 N -2.00 0.00 -0.54 4.39 8.00 0.59 -4.63 116.55 122.35 1xfn n ASP 65 Ca 0.00 0.00 0.02 0.00 0.71 0.00 0.00 54.79 55.52 1xfn n ASP 65 Cb 0.00 -0.04 0.08 0.00 -0.02 0.00 0.00 41.12 41.13 1xfn n ASP 65 CO 0.00 0.00 0.00 1.33 -0.39 0.00 0.00 177.20 178.14 1xfn n VAL 66 N -1.55 0.40 -3.06 2.53 0.24 -1.18 -4.42 118.33 111.28 1xfn n VAL 66 Ca 0.00 -0.25 0.04 0.00 -2.04 0.00 0.00 64.34 62.09 1xfn n VAL 66 Cb 0.00 -0.18 0.00 0.00 -1.47 0.00 0.00 33.84 32.19 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 -1.58 -3.87 -0.27 2.33 0.00 -1.26 -5.00 121.76 112.12 1xfn s ALA 67 Ca 0.11 1.24 0.14 0.00 0.00 0.00 0.00 51.96 53.45 1xfn s ALA 67 Cb 0.07 -2.84 0.82 0.00 0.00 0.00 0.00 23.12 21.17 1xfn s ALA 67 CO 0.05 -2.17 1.75 -0.35 0.00 0.00 0.00 175.76 175.04 1xfn n PRO 68 N 4.77 4.91 -0.28 0.00 -0.04 -1.26 -2.79 135.00 140.31 1xfn n PRO 68 Ca 0.08 -3.16 0.07 0.00 -0.04 0.00 0.00 63.50 60.45 1xfn n PRO 68 Cb 0.59 -2.27 0.19 0.00 -0.04 0.00 0.00 33.50 31.97 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 0.15 0.55 -1.84 0.00 -2.24 -1.26 -4.86 114.28 104.78 1xfn n THR 70 Ca 0.15 -0.18 -0.40 0.00 -2.27 0.00 0.00 64.05 61.35 1xfn n THR 70 Cb 0.60 -1.13 -0.03 0.00 -2.10 0.00 0.00 70.33 67.67 1xfn n THR 70 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1xfn s ASP 71 N -5.29 5.31 -0.18 3.42 3.68 -1.26 -2.45 116.67 119.90 1xfn s ASP 71 Ca -0.13 1.11 -0.30 0.00 2.13 0.00 0.00 52.55 55.36 1xfn s ASP 71 Cb 0.04 -2.52 0.14 0.00 -1.45 0.00 0.00 42.92 39.13 1xfn s ASP 71 CO 0.20 -2.20 1.06 -0.55 0.13 0.00 0.00 175.17 173.81 1xfn s SER 72 N 8.44 -0.31 0.33 -0.34 0.15 -1.26 -4.89 113.70 115.81 1xfn s SER 72 Ca 0.84 0.35 0.11 0.00 0.70 0.00 0.00 55.95 57.95 1xfn s SER 72 Cb -0.21 0.26 1.01 0.00 -1.71 0.00 0.00 66.02 65.38 1xfn s SER 72 CO 0.29 -0.29 1.52 -2.65 1.20 0.00 0.00 173.24 173.32 1xfn n PRO 73 N 0.72 -0.07 -0.02 5.44 -0.02 -1.26 -0.80 135.00 138.99 1xfn n PRO 73 Ca -0.09 1.40 -0.20 0.00 -2.02 0.00 0.00 63.50 62.59 1xfn n PRO 73 Cb 0.58 -2.35 -0.14 0.00 -0.02 0.00 0.00 33.50 31.57 1xfn n PRO 73 CO 0.00 0.00 0.00 -0.85 1.98 0.00 0.00 175.50 176.63 1xfn n GLU 74 N -5.33 0.73 0.01 -0.52 0.00 -1.26 -2.92 120.64 111.37 1xfn n GLU 74 Ca 0.29 0.24 -0.01 0.00 0.00 0.00 0.00 57.16 57.69 1xfn n GLU 74 Cb 0.99 -1.67 -0.00 0.00 0.00 0.00 0.00 31.44 30.75 1xfn n GLU 74 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 177.13 177.87 1xfn h PHE 75 N 0.05 -0.04 -0.24 -1.84 0.05 -1.60 -2.85 116.94 110.47 1xfn h PHE 75 Ca -0.45 -0.00 -0.02 0.00 3.82 0.00 0.00 57.97 61.32 1xfn h PHE 75 Cb 2.01 0.01 -0.01 0.00 2.00 0.00 0.00 35.95 39.96 1xfn h PHE 75 CO 0.06 -0.02 0.07 -0.92 -0.18 0.00 0.00 178.31 177.32 1xfn h TYR 76 N -0.08 0.34 -0.15 -0.55 5.03 -0.63 -1.92 116.97 119.00 1xfn h TYR 76 Ca -0.00 -0.01 0.01 0.00 2.58 0.00 0.00 58.73 61.30 1xfn h TYR 76 Cb 0.03 -0.11 -0.01 0.00 1.55 0.00 0.00 36.73 38.20 1xfn h TYR 76 CO 0.09 0.29 0.10 0.78 -1.32 0.00 0.00 178.16 178.10 1xfn h GLY 77 N 0.52 0.19 1.68 1.82 0.00 -1.35 -2.16 103.07 103.78 1xfn h GLY 77 Ca 0.09 -0.07 -0.24 0.00 0.00 0.00 0.00 47.33 47.11 1xfn h GLY 77 CO -0.01 0.07 -1.06 0.50 0.00 0.00 0.00 176.54 176.04 1xfn h LYS 78 N 0.18 0.26 0.00 4.80 1.79 -1.09 -2.91 116.57 119.61 1xfn h LYS 78 Ca 0.06 -0.36 -0.01 0.00 -2.18 0.00 0.00 60.65 58.15 1xfn h LYS 78 Cb 0.01 0.12 -0.00 0.00 -1.58 0.00 0.00 32.23 30.78 1xfn h LYS 78 CO -0.01 1.11 -0.05 0.35 -1.08 0.00 0.00 179.45 179.77 1xfn h PHE 79 N 0.11 0.00 -0.01 -1.35 3.57 -1.35 -2.32 116.94 115.60 1xfn h PHE 79 Ca -0.09 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.41 1xfn h PHE 79 Cb 1.75 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.49 1xfn h PHE 79 CO 0.05 0.05 -0.43 1.63 -2.23 0.00 0.00 178.31 177.38 1xfn n LYS 80 N -3.98 0.65 -0.29 1.11 4.76 -1.00 -4.37 118.16 115.04 1xfn n LYS 80 Ca -0.03 -0.44 -0.02 0.00 -2.87 0.00 0.00 58.31 54.96 1xfn n LYS 80 Cb 0.14 -1.49 0.11 0.00 -1.84 0.00 0.00 35.03 31.95 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 1.07 0.92 0.03 1.97 4.39 -1.24 0.19 114.58 121.91 1xfn h GLU 81 Ca 0.00 -0.06 -0.24 0.00 0.34 0.00 0.00 59.36 59.41 1xfn h GLU 81 Cb 0.55 -0.21 0.02 0.00 -0.10 0.00 0.00 28.75 29.02 1xfn h GLU 81 CO 0.00 0.61 -0.95 0.78 -1.16 0.00 0.00 179.01 178.29 1xfn h GLY 82 N 0.95 0.67 0.02 -3.84 0.00 -1.76 -3.30 103.07 95.81 1xfn h GLY 82 Ca 0.33 -1.22 0.12 0.00 0.00 0.00 0.00 47.33 46.55 1xfn h GLY 82 CO -0.13 1.08 0.01 -2.08 0.00 0.00 0.00 176.54 175.42 1xfn h VAL 83 N 0.21 0.54 -0.74 4.60 2.07 -1.59 0.30 116.25 121.63 1xfn h VAL 83 Ca -0.13 -0.04 0.18 0.00 0.82 0.00 0.00 66.70 67.53 1xfn h VAL 83 Cb 1.63 0.39 -0.04 0.00 -1.52 0.00 0.00 31.29 31.75 1xfn h VAL 83 CO 0.19 0.02 0.51 0.00 0.02 0.00 0.00 177.57 178.31 1xfn h ALA 84 N 1.52 2.38 0.00 1.67 0.00 -0.72 -3.11 119.26 121.00 1xfn h ALA 84 Ca 0.30 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.21 1xfn h ALA 84 Cb 0.48 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.27 1xfn h ALA 84 CO -0.49 -0.59 -0.17 0.45 0.00 0.00 0.00 179.25 178.46 1xfn n SER 85 N -4.42 0.60 -1.53 0.00 2.88 -0.62 -4.94 113.62 105.59 1xfn n SER 85 Ca 0.15 0.38 -0.03 0.00 -1.33 0.00 0.00 58.87 58.03 1xfn n SER 85 Cb 0.66 -0.62 0.02 0.00 -0.75 0.00 0.00 64.21 63.51 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 1.71 0.66 2.10 0.46 0.00 -0.41 -5.09 105.19 104.61 1xfn n GLY 86 Ca -0.02 -0.06 -0.02 0.00 0.00 0.00 0.00 46.02 45.92 1xfn n GLY 86 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1xfn n ASN 87 N -0.51 -4.50 -3.97 1.61 5.03 0.91 -4.90 115.26 108.93 1xfn n ASN 87 Ca -0.17 1.17 -0.08 0.00 0.87 0.00 0.00 54.58 56.38 1xfn n ASN 87 Cb 0.66 -4.04 -0.09 0.00 -1.02 0.00 0.00 39.78 35.30 1xfn n ASN 87 CO 0.00 0.00 0.00 -0.22 -1.83 0.00 0.00 177.26 175.21 1xfn s LEU 88 N -0.45 1.95 -0.41 3.41 2.96 -1.18 -4.67 118.68 120.30 1xfn s LEU 88 Ca -0.09 -0.79 -0.27 0.00 -0.22 0.00 0.00 54.13 52.75 1xfn s LEU 88 Cb 0.01 0.61 0.02 0.00 0.50 0.00 0.00 46.19 47.33 1xfn s LEU 88 CO 0.25 -0.64 1.03 0.21 -1.32 0.00 0.00 176.35 175.87 1xfn s ASN 89 N -2.79 6.69 0.06 3.68 2.47 -1.25 -4.30 114.94 119.50 1xfn s ASN 89 Ca 0.05 0.58 0.07 0.00 0.42 0.00 0.00 52.86 53.98 1xfn s ASN 89 Cb 0.05 -2.51 -0.03 0.00 -1.45 0.00 0.00 41.25 37.32 1xfn s ASN 89 CO -0.10 -1.02 -0.20 -0.89 -3.72 0.00 0.00 177.10 171.17 1xfn s THR 90 N 3.86 1.63 -0.12 -5.21 2.01 0.32 -4.96 115.64 113.18 1xfn s THR 90 Ca 0.43 -1.28 0.02 0.00 0.31 0.00 0.00 61.69 61.16 1xfn s THR 90 Cb -0.10 -1.44 -0.01 0.00 0.01 0.00 0.00 72.50 70.96 1xfn s THR 90 CO 0.23 0.11 -0.18 0.00 -0.69 0.00 0.00 174.62 174.09 1xfn s MET 91 N -1.39 3.23 0.01 4.92 0.23 -1.26 -0.67 119.30 124.37 1xfn s MET 91 Ca 0.07 -0.77 -0.02 0.00 -1.03 0.00 0.00 55.69 53.93 1xfn s MET 91 Cb -0.09 -2.50 -0.01 0.00 -1.53 0.00 0.00 34.83 30.70 1xfn s MET 91 CO 0.02 0.17 0.03 -0.59 -2.03 0.00 0.00 175.02 172.63 1xfn s PHE 92 N 0.41 0.14 -0.25 3.16 -0.12 -0.32 -4.97 117.98 116.02 1xfn s PHE 92 Ca -0.13 -0.29 -0.04 0.00 -0.05 0.00 0.00 56.93 56.42 1xfn s PHE 92 Cb -0.17 -0.11 0.01 0.00 -0.63 0.00 0.00 43.02 42.12 1xfn s PHE 92 CO 0.06 -0.19 -0.01 -2.00 -0.05 0.00 0.00 175.22 173.03 1xfn s GLU 93 N -1.16 3.10 0.18 1.99 2.12 -1.26 0.09 118.70 123.76 1xfn s GLU 93 Ca -0.13 -0.82 -0.03 0.00 0.36 0.00 0.00 54.97 54.35 1xfn s GLU 93 Cb -0.08 -3.12 -0.03 0.00 0.26 0.00 0.00 34.13 31.17 1xfn s GLU 93 CO -0.00 -0.35 0.16 0.71 -0.54 0.00 0.00 175.26 175.25 1xfn s TYR 94 N 1.43 0.89 0.19 5.30 1.51 -0.95 -4.98 117.35 120.74 1xfn s TYR 94 Ca 0.03 -1.19 0.05 0.00 -1.01 0.00 0.00 57.07 54.94 1xfn s TYR 94 Cb -0.16 -0.39 -0.04 0.00 -0.11 0.00 0.00 41.96 41.26 1xfn s TYR 94 CO -0.02 -0.65 0.24 0.95 -1.11 0.00 0.00 175.55 174.96 1xfn s THR 95 N -4.09 4.89 -0.30 -0.71 -4.23 -1.26 -0.90 115.64 109.04 1xfn s THR 95 Ca 0.30 -1.00 -0.00 0.00 -1.18 0.00 0.00 61.69 59.81 1xfn s THR 95 Cb 0.06 -3.56 0.06 0.00 1.34 0.00 0.00 72.50 70.39 1xfn s THR 95 CO 0.07 -0.19 -0.02 -0.36 -0.54 0.00 0.00 174.62 173.58 1xfn s PHE 96 N -1.86 3.31 0.00 3.99 0.08 0.12 -4.95 117.98 118.66 1xfn s PHE 96 Ca 0.33 -2.08 0.00 0.00 0.12 0.00 0.00 56.93 55.30 1xfn s PHE 96 Cb -0.10 -2.16 0.00 0.00 -0.57 0.00 0.00 43.02 40.19 1xfn s PHE 96 CO 0.26 -0.84 0.00 -0.40 -0.10 0.00 0.00 175.22 174.14 1xfn n ASP 97 N 4.55 0.70 0.00 1.36 5.68 -1.25 -2.81 116.55 124.78 1xfn n ASP 97 Ca -0.12 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.17 1xfn n ASP 97 Cb 0.43 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.41 1xfn n ASP 97 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1xfn n TYR 98 N 0.00 0.00 -0.06 2.11 4.19 -1.26 -2.71 117.16 119.42 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 -0.16 0.00 0.49 0.00 0.00 39.34 39.67 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 0.68 -4.11 2.98 10.64 -1.26 -4.89 117.38 121.41 1xfn n GLN 99 Ca 0.00 -0.06 -0.36 0.00 -1.83 0.00 0.00 57.00 54.75 1xfn n GLN 99 Cb 0.00 -1.54 -0.08 0.00 -0.86 0.00 0.00 30.24 27.77 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 -2.87 3.21 -0.02 2.61 1.75 -1.10 -5.05 119.30 117.82 1xfn s MET 100 Ca -0.09 -0.28 -0.30 0.00 -1.25 0.00 0.00 55.69 53.77 1xfn s MET 100 Cb 0.09 -2.99 -0.08 0.00 2.84 0.00 0.00 34.83 34.69 1xfn s MET 100 CO 0.86 0.73 2.04 0.99 -0.65 0.00 0.00 175.02 178.99 1xfn s THR 101 N -0.99 3.00 -0.91 10.11 2.01 -1.26 -3.90 115.64 123.71 1xfn s THR 101 Ca 0.15 0.00 -0.14 0.00 0.31 0.00 0.00 61.69 62.01 1xfn s THR 101 Cb -0.12 -3.00 -0.27 0.00 0.01 0.00 0.00 72.50 69.12 1xfn s THR 101 CO 0.04 -0.00 2.10 -2.65 -0.69 0.00 0.00 174.62 173.43 1xfn n PRO 102 N 7.84 0.00 -4.30 4.92 -0.02 -1.24 -4.84 135.00 137.36 1xfn n PRO 102 Ca 0.22 0.00 -0.23 0.00 -2.02 0.00 0.00 63.50 61.47 1xfn n PRO 102 Cb 0.42 -1.05 -0.07 0.00 -0.02 0.00 0.00 33.50 32.78 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 2.52 3.33 0.06 3.45 -4.23 -1.12 -4.92 115.64 114.73 1xfn s THR 103 Ca 1.21 -1.93 0.07 0.00 -1.18 0.00 0.00 61.69 59.86 1xfn s THR 103 Cb -0.89 -2.82 -0.03 0.00 1.34 0.00 0.00 72.50 70.10 1xfn s THR 103 CO 0.49 -0.36 -0.16 -1.59 -0.54 0.00 0.00 174.62 172.46 1xfn s LYS 104 N -3.68 2.05 0.24 3.99 -2.85 -1.26 0.12 119.74 118.35 1xfn s LYS 104 Ca 0.32 -1.01 0.04 0.00 -1.00 0.00 0.00 55.97 54.32 1xfn s LYS 104 Cb -0.06 -2.21 -0.05 0.00 -2.06 0.00 0.00 37.83 33.45 1xfn s LYS 104 CO 0.20 0.53 -0.01 0.14 0.10 0.00 0.00 175.35 176.31 1xfn s VAL 105 N -1.00 1.09 -0.24 1.79 -7.23 -0.08 -2.48 120.40 112.25 1xfn s VAL 105 Ca 0.16 -2.04 -0.03 0.00 -1.81 0.00 0.00 61.98 58.26 1xfn s VAL 105 Cb -0.11 -2.37 0.00 0.00 0.56 0.00 0.00 36.38 34.47 1xfn s VAL 105 CO 0.07 -0.31 -0.04 -0.75 -0.31 0.00 0.00 175.10 173.76 1xfn s LYS 106 N -3.85 3.17 -0.43 4.82 2.20 0.82 -2.24 119.74 124.23 1xfn s LYS 106 Ca 0.29 -0.76 -0.11 0.00 -0.36 0.00 0.00 55.97 55.03 1xfn s LYS 106 Cb 0.06 -3.03 0.08 0.00 -1.51 0.00 0.00 37.83 33.42 1xfn s LYS 106 CO 0.09 -0.29 0.29 0.08 -0.36 0.00 0.00 175.35 175.17 1xfn s VAL 107 N 1.43 4.48 -0.47 4.02 1.01 0.11 -1.60 120.40 129.38 1xfn s VAL 107 Ca 0.04 -1.32 -0.12 0.00 0.00 0.00 0.00 61.98 60.58 1xfn s VAL 107 Cb -0.15 -3.73 0.10 0.00 0.00 0.00 0.00 36.38 32.60 1xfn s VAL 107 CO -0.03 -0.53 0.36 -2.28 0.00 0.00 0.00 175.10 172.62 1xfn s HIS 108 N 1.48 3.32 -0.07 5.22 2.46 -0.00 -1.17 115.29 126.53 1xfn s HIS 108 Ca 0.03 -1.42 -0.01 0.00 0.47 0.00 0.00 55.06 54.14 1xfn s HIS 108 Cb -0.23 -3.31 -0.03 0.00 -0.13 0.00 0.00 32.58 28.88 1xfn s HIS 108 CO 0.03 -0.91 -0.01 0.00 -2.47 0.00 0.00 174.74 171.38 1xfn s MET 109 N 1.50 2.90 0.01 2.88 0.23 0.15 0.05 119.30 127.01 1xfn s MET 109 Ca 0.04 -0.47 -0.16 0.00 -1.03 0.00 0.00 55.69 54.06 1xfn s MET 109 Cb -0.25 -2.73 0.03 0.00 -1.53 0.00 0.00 34.83 30.35 1xfn s MET 109 CO 0.03 0.68 0.35 -1.59 -2.03 0.00 0.00 175.02 172.46 1xfn s LYS 110 N -0.98 0.77 0.20 3.16 -2.85 -0.58 -0.52 119.74 118.93 1xfn s LYS 110 Ca 0.14 -0.27 -0.30 0.00 -1.00 0.00 0.00 55.97 54.54 1xfn s LYS 110 Cb -0.11 0.34 -0.08 0.00 -2.06 0.00 0.00 37.83 35.92 1xfn s LYS 110 CO 0.03 -0.23 1.09 0.21 0.10 0.00 0.00 175.35 176.55 1xfn s LYS 111 N -1.82 4.61 -0.24 1.78 2.20 -1.26 0.11 119.74 125.12 1xfn s LYS 111 Ca -0.10 1.72 -0.01 0.00 -0.36 0.00 0.00 55.97 57.22 1xfn s LYS 111 Cb -0.03 -3.26 0.07 0.00 -1.51 0.00 0.00 37.83 33.10 1xfn s LYS 111 CO 0.02 0.12 0.03 0.00 -0.36 0.00 0.00 175.35 175.15 1xfn s ALA 112 N -0.42 1.46 -2.00 3.13 0.00 -0.56 -4.78 121.76 118.59 1xfn s ALA 112 Ca 0.48 -1.17 0.19 0.00 0.00 0.00 0.00 51.96 51.46 1xfn s ALA 112 Cb -0.30 -1.38 1.12 0.00 0.00 0.00 0.00 23.12 22.57 1xfn s ALA 112 CO 0.36 -1.31 1.56 -0.11 0.00 0.00 0.00 175.76 176.25 1xfn n LEU 113 N 4.87 0.00 -0.22 0.00 7.94 -1.26 -3.03 117.00 125.30 1xfn n LEU 113 Ca -0.08 0.00 0.02 0.00 -1.11 0.00 0.00 56.01 54.84 1xfn n LEU 113 Cb 0.45 0.00 0.14 0.00 0.53 0.00 0.00 43.42 44.53 1xfn n LEU 113 CO 0.14 0.00 0.96 0.28 -1.11 0.00 0.00 177.39 177.66 1xfn h SER 114 N 0.00 0.12 0.00 1.96 0.02 -1.94 -3.26 113.55 110.44 1xfn h SER 114 Ca 0.00 0.11 -0.16 0.00 -0.84 0.00 0.00 61.79 60.89 1xfn h SER 114 Cb 0.00 0.12 -0.35 0.00 0.14 0.00 0.00 62.40 62.31 1xfn h SER 114 CO 0.00 0.06 -0.98 0.61 -1.14 0.00 0.00 176.83 175.38 1xfn n GLY 115 N -1.32 0.95 3.45 -3.77 0.00 -1.23 -5.02 105.19 98.25 1xfn n GLY 115 Ca 0.11 -0.76 -0.22 0.00 0.00 0.00 0.00 46.02 45.14 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 0.45 -6.06 -3.62 1.61 8.00 -1.23 -5.01 116.55 110.69 1xfn n ASP 116 Ca 0.05 -0.84 -0.07 0.00 0.71 0.00 0.00 54.79 54.64 1xfn n ASP 116 Cb 1.10 -4.30 -0.02 0.00 -0.02 0.00 0.00 41.12 37.88 1xfn n ASP 116 CO 0.00 0.00 0.00 -0.55 -0.39 0.00 0.00 177.20 176.26 1xfn s SER 117 N -3.40 -0.33 0.19 -2.24 0.15 -1.17 -4.60 113.70 102.29 1xfn s SER 117 Ca 0.45 -0.21 0.05 0.00 0.70 0.00 0.00 55.95 56.94 1xfn s SER 117 Cb -0.11 0.51 -0.04 0.00 -1.71 0.00 0.00 66.02 64.67 1xfn s SER 117 CO 0.80 -0.88 0.17 -0.31 1.20 0.00 0.00 173.24 174.22 1xfn s TYR 118 N -3.41 3.18 -0.45 3.44 1.51 0.23 -1.50 117.35 120.36 1xfn s TYR 118 Ca 0.07 -0.03 -0.14 0.00 -1.01 0.00 0.00 57.07 55.97 1xfn s TYR 118 Cb -0.02 -1.50 0.06 0.00 -0.11 0.00 0.00 41.96 40.39 1xfn s TYR 118 CO -0.04 0.52 0.34 -1.58 -1.11 0.00 0.00 175.55 173.68 1xfn s TRP 119 N -1.85 3.26 -0.25 2.71 0.52 0.29 -1.54 118.94 122.08 1xfn s TRP 119 Ca 0.32 -1.00 -0.10 0.00 0.02 0.00 0.00 56.10 55.34 1xfn s TRP 119 Cb -0.10 -3.00 -0.04 0.00 -1.15 0.00 0.00 33.47 29.18 1xfn s TRP 119 CO 0.24 -0.77 0.14 0.54 0.02 0.00 0.00 176.95 177.12 1xfn s VAL 120 N 1.60 5.02 -0.38 4.03 0.11 0.68 -1.53 120.40 129.93 1xfn s VAL 120 Ca 0.04 0.06 -0.11 0.00 -2.93 0.00 0.00 61.98 59.04 1xfn s VAL 120 Cb -0.23 -3.35 0.03 0.00 -1.53 0.00 0.00 36.38 31.30 1xfn s VAL 120 CO 0.06 0.32 0.21 -0.36 -3.33 0.00 0.00 175.10 172.01 1xfn s PHE 121 N 1.37 3.25 -0.40 1.54 0.40 0.11 -0.29 117.98 123.96 1xfn s PHE 121 Ca 0.06 -0.97 -0.11 0.00 -0.60 0.00 0.00 56.93 55.31 1xfn s PHE 121 Cb -0.15 -2.46 0.05 0.00 0.51 0.00 0.00 43.02 40.97 1xfn s PHE 121 CO 0.06 -0.65 0.25 0.08 0.70 0.00 0.00 175.22 175.66 1xfn s VAL 122 N 1.55 4.61 -0.20 -0.44 1.01 0.91 -0.82 120.40 127.03 1xfn s VAL 122 Ca 0.02 -1.02 -0.07 0.00 0.00 0.00 0.00 61.98 60.91 1xfn s VAL 122 Cb -0.19 -3.67 -0.04 0.00 0.00 0.00 0.00 36.38 32.48 1xfn s VAL 122 CO 0.07 -0.36 0.06 -0.75 0.00 0.00 0.00 175.10 174.12 1xfn s LYS 123 N 1.54 3.89 0.06 2.72 2.20 -0.63 -2.14 119.74 127.37 1xfn s LYS 123 Ca 0.03 -0.38 -0.31 0.00 -0.36 0.00 0.00 55.97 54.95 1xfn s LYS 123 Cb -0.21 -3.22 -0.07 0.00 -1.51 0.00 0.00 37.83 32.82 1xfn s LYS 123 CO 0.06 0.17 1.37 1.03 -0.36 0.00 0.00 175.35 177.62 1xfn s ARG 124 N 0.64 4.32 0.00 4.03 0.52 -1.26 -0.12 118.95 127.07 1xfn s ARG 124 Ca 0.03 1.99 0.13 0.00 -0.52 0.00 0.00 55.73 57.36 1xfn s ARG 124 Cb -0.13 -3.40 0.10 0.00 0.52 0.00 0.00 34.95 32.04 1xfn s ARG 124 CO 0.02 -0.47 0.92 1.33 0.02 0.00 0.00 175.30 177.11