#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xfn h ALA 27 N 0.00 -0.72 -2.24 1.96 0.00 -1.96 -2.89 119.26 113.40 1xfn h ALA 27 Ca 0.00 -0.15 -0.47 0.00 0.00 0.00 0.00 54.91 54.29 1xfn h ALA 27 Cb 0.00 0.27 0.02 0.00 0.00 0.00 0.00 17.79 18.08 1xfn h ALA 27 CO 0.00 -0.67 0.37 -0.59 0.00 0.00 0.00 179.25 178.36 1xfn s PHE 28 N -3.83 3.18 -0.14 0.00 -0.12 -1.26 -4.60 117.98 111.21 1xfn s PHE 28 Ca -0.10 1.54 -0.06 0.00 -0.05 0.00 0.00 56.93 58.26 1xfn s PHE 28 Cb 0.01 -2.93 -0.04 0.00 -0.63 0.00 0.00 43.02 39.43 1xfn s PHE 28 CO 0.30 -0.62 0.07 0.20 -0.05 0.00 0.00 175.22 175.12 1xfn s GLY 29 N -2.49 1.96 -0.36 1.99 0.00 -1.16 -4.64 107.32 102.62 1xfn s GLY 29 Ca 0.63 -0.73 -0.02 0.00 0.00 0.00 0.00 44.72 44.60 1xfn s GLY 29 CO 0.25 -0.25 0.11 0.00 0.00 0.00 0.00 173.10 173.21 1xfn s ALA 30 N -0.40 3.00 -0.01 3.20 0.00 -1.26 -1.37 121.76 124.92 1xfn s ALA 30 Ca 0.09 -2.18 0.04 0.00 0.00 0.00 0.00 51.96 49.91 1xfn s ALA 30 Cb -0.12 -2.19 -0.03 0.00 0.00 0.00 0.00 23.12 20.78 1xfn s ALA 30 CO 0.02 -1.55 -0.11 0.42 0.00 0.00 0.00 175.76 174.53 1xfn s ILE 31 N 1.19 3.33 -0.27 0.00 1.01 -0.11 -3.38 121.20 122.97 1xfn s ILE 31 Ca 0.02 -0.80 -0.06 0.00 0.00 0.00 0.00 60.65 59.82 1xfn s ILE 31 Cb -0.21 -2.39 0.00 0.00 0.01 0.00 0.00 42.46 39.88 1xfn s ILE 31 CO -0.03 0.47 0.04 -1.58 0.00 0.00 0.00 174.94 173.84 1xfn s GLN 32 N -1.15 3.17 0.34 2.79 0.74 -0.97 -0.16 119.66 124.42 1xfn s GLN 32 Ca 0.14 -0.79 0.07 0.00 0.05 0.00 0.00 55.36 54.83 1xfn s GLN 32 Cb -0.11 -3.27 -0.02 0.00 1.10 0.00 0.00 33.01 30.71 1xfn s GLN 32 CO 0.04 -0.37 0.37 -0.51 -0.55 0.00 0.00 175.29 174.27 1xfn s LEU 33 N 1.49 3.73 0.37 3.68 2.01 -0.16 -1.24 118.68 128.56 1xfn s LEU 33 Ca 0.03 -0.39 0.08 0.00 0.01 0.00 0.00 54.13 53.86 1xfn s LEU 33 Cb -0.16 -2.41 -0.03 0.00 0.01 0.00 0.00 46.19 43.59 1xfn s LEU 33 CO 0.01 -0.40 0.28 1.51 1.01 0.00 0.00 176.35 178.76 1xfn s ASP 34 N -4.07 5.01 0.00 2.29 1.47 -0.40 0.86 116.67 121.82 1xfn s ASP 34 Ca 0.43 -0.69 0.01 0.00 1.18 0.00 0.00 52.55 53.48 1xfn s ASP 34 Cb -0.07 -0.74 0.05 0.00 -0.34 0.00 0.00 42.92 41.81 1xfn s ASP 34 CO 0.28 -0.46 0.65 0.61 0.68 0.00 0.00 175.17 176.93 1xfn n GLY 35 N -1.38 -0.13 0.15 2.12 0.00 0.48 -1.59 105.19 104.84 1xfn n GLY 35 Ca -0.00 -0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.75 1xfn n GLY 35 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1xfn n ASP 36 N -1.11 1.95 0.00 1.61 -0.08 -1.26 -4.92 116.55 112.74 1xfn n ASP 36 Ca 0.01 0.21 0.00 0.00 -1.51 0.00 0.00 54.79 53.49 1xfn n ASP 36 Cb 0.00 -0.70 0.00 0.00 2.34 0.00 0.00 41.12 42.77 1xfn n ASP 36 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1xfn n GLY 37 N 1.55 -0.78 3.80 0.27 0.00 -0.62 -5.03 105.19 104.38 1xfn n GLY 37 Ca -0.52 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.16 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 0.00 6.61 0.10 1.61 0.01 -1.26 -1.93 114.94 120.09 1xfn s ASN 38 Ca 0.00 1.85 -0.06 0.00 -0.71 0.00 0.00 52.86 53.94 1xfn s ASN 38 Cb 0.00 -2.55 -0.05 0.00 0.41 0.00 0.00 41.25 39.05 1xfn s ASN 38 CO 0.00 -0.59 0.35 -0.63 -1.51 0.00 0.00 177.10 174.72 1xfn s ILE 39 N -2.02 5.19 0.02 0.60 1.01 0.85 -1.27 121.20 125.58 1xfn s ILE 39 Ca 0.64 0.10 -0.02 0.00 0.00 0.00 0.00 60.65 61.37 1xfn s ILE 39 Cb -0.14 -3.62 -0.01 0.00 0.01 0.00 0.00 42.46 38.71 1xfn s ILE 39 CO 0.18 0.15 -0.04 0.18 0.00 0.00 0.00 174.94 175.41 1xfn n LEU 40 N 0.43 0.67 -3.73 2.97 4.32 -0.37 -3.61 117.00 117.68 1xfn n LEU 40 Ca -0.05 0.09 -0.10 0.00 -0.02 0.00 0.00 56.01 55.93 1xfn n LEU 40 Cb 0.52 -0.27 -0.06 0.00 -1.62 0.00 0.00 43.42 41.99 1xfn n LEU 40 CO 0.46 -0.58 0.05 0.00 -1.22 0.00 0.00 177.39 176.10 1xfn s GLN 41 N -1.62 0.94 0.22 3.23 1.03 -1.25 -4.60 119.66 117.60 1xfn s GLN 41 Ca -0.03 -0.74 0.00 0.00 0.04 0.00 0.00 55.36 54.63 1xfn s GLN 41 Cb 0.00 0.40 -0.00 0.00 0.03 0.00 0.00 33.01 33.44 1xfn s GLN 41 CO 0.05 -0.33 0.01 0.66 -2.54 0.00 0.00 175.29 173.13 1xfn n TYR 42 N 0.02 0.46 -4.32 9.60 0.53 -1.26 -2.29 117.16 119.90 1xfn n TYR 42 Ca -0.16 -1.10 -0.30 0.00 -1.02 0.00 0.00 57.90 55.32 1xfn n TYR 42 Cb 0.62 -0.13 -0.04 0.00 -1.03 0.00 0.00 39.34 38.76 1xfn n TYR 42 CO 0.00 0.00 0.00 1.21 -1.02 0.00 0.00 176.86 177.05 1xfn s ASN 43 N -2.21 4.39 0.57 7.72 3.84 -1.22 -4.89 114.94 123.14 1xfn s ASN 43 Ca 0.01 -1.47 0.32 0.00 0.21 0.00 0.00 52.86 51.94 1xfn s ASN 43 Cb 0.00 0.52 1.69 0.00 -0.55 0.00 0.00 41.25 42.92 1xfn s ASN 43 CO 0.01 -1.01 2.15 0.00 -2.79 0.00 0.00 177.10 175.46 1xfn h ALA 44 N 1.02 1.22 -0.39 1.71 0.00 -1.91 -3.16 119.26 117.76 1xfn h ALA 44 Ca -0.40 -0.06 0.04 0.00 0.00 0.00 0.00 54.91 54.49 1xfn h ALA 44 Cb 1.31 -0.01 -0.06 0.00 0.00 0.00 0.00 17.79 19.03 1xfn h ALA 44 CO 0.65 0.08 -0.35 0.00 0.00 0.00 0.00 179.25 179.63 1xfn h ALA 45 N 1.94 -0.50 -0.70 0.00 0.00 -1.76 0.23 119.26 118.46 1xfn h ALA 45 Ca -0.00 0.03 -0.02 0.00 0.00 0.00 0.00 54.91 54.91 1xfn h ALA 45 Cb 0.24 1.07 -0.03 0.00 0.00 0.00 0.00 17.79 19.07 1xfn h ALA 45 CO 0.01 -0.70 0.34 0.93 0.00 0.00 0.00 179.25 179.82 1xfn h GLU 46 N -0.16 0.99 -0.58 0.00 3.07 -1.88 0.70 114.58 116.73 1xfn h GLU 46 Ca 0.06 -0.13 -0.04 0.00 -0.50 0.00 0.00 59.36 58.75 1xfn h GLU 46 Cb 0.33 -0.19 -0.03 0.00 -0.84 0.00 0.00 28.75 28.02 1xfn h GLU 46 CO -0.45 0.76 0.18 0.78 -1.40 0.00 0.00 179.01 178.88 1xfn h GLY 47 N 1.05 0.94 1.27 -3.84 0.00 -1.58 -2.69 103.07 98.21 1xfn h GLY 47 Ca 0.24 -0.51 -0.12 0.00 0.00 0.00 0.00 47.33 46.94 1xfn h GLY 47 CO -0.03 0.48 -0.23 -1.80 0.00 0.00 0.00 176.54 174.96 1xfn h ASP 48 N 0.85 0.85 0.65 0.19 1.82 0.11 -2.81 116.42 118.07 1xfn h ASP 48 Ca 0.19 -0.32 -0.02 0.00 -0.39 0.00 0.00 57.03 56.49 1xfn h ASP 48 Cb 0.24 -0.23 -0.01 0.00 0.68 0.00 0.00 39.33 40.01 1xfn h ASP 48 CO -0.01 1.05 -0.49 0.40 -1.61 0.00 0.00 179.24 178.58 1xfn h ILE 49 N 0.72 0.00 0.00 2.25 2.04 -0.66 -3.44 117.51 118.41 1xfn h ILE 49 Ca 0.10 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.96 1xfn h ILE 49 Cb 0.76 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.84 1xfn h ILE 49 CO 0.06 0.00 0.00 1.07 0.00 0.00 0.00 178.15 179.28 1xfn n THR 50 N -5.50 0.00 0.00 -0.27 5.66 -1.04 -5.11 114.28 108.03 1xfn n THR 50 Ca -0.13 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 60.87 1xfn n THR 50 Cb 0.48 -0.11 0.00 0.00 -1.55 0.00 0.00 70.33 69.14 1xfn n THR 50 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1xfn n GLY 51 N 0.80 0.10 3.16 1.09 0.00 -1.06 -4.96 105.19 104.31 1xfn n GLY 51 Ca 0.00 -0.02 -0.33 0.00 0.00 0.00 0.00 46.02 45.66 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 3.06 -0.07 1.61 3.00 -1.22 -4.91 118.95 120.42 1xfn s ARG 52 Ca 0.00 -0.79 -0.18 0.00 0.00 0.00 0.00 55.73 54.76 1xfn s ARG 52 Cb 0.00 -2.68 -0.05 0.00 0.00 0.00 0.00 34.95 32.22 1xfn s ARG 52 CO 0.00 -0.22 0.48 -0.51 0.00 0.00 0.00 175.30 175.05 1xfn s ASP 53 N 1.33 6.76 0.53 0.23 1.01 -1.26 -4.01 116.67 121.26 1xfn s ASP 53 Ca 0.05 0.91 0.19 0.00 0.71 0.00 0.00 52.55 54.41 1xfn s ASP 53 Cb -0.13 -2.29 1.37 0.00 1.01 0.00 0.00 42.92 42.88 1xfn s ASP 53 CO -0.11 0.10 2.16 -0.65 0.21 0.00 0.00 175.17 176.88 1xfn h PRO 54 N 6.03 0.00 0.00 8.23 0.11 -1.91 -1.96 132.00 142.50 1xfn h PRO 54 Ca -0.44 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.67 1xfn h PRO 54 Cb 1.19 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.30 1xfn h PRO 54 CO 0.71 0.02 0.00 1.63 -0.21 0.00 0.00 178.00 180.15 1xfn n LYS 55 N -4.36 0.12 0.05 1.05 4.76 -1.26 -3.27 118.16 115.26 1xfn n LYS 55 Ca -0.03 0.10 0.02 0.00 -2.87 0.00 0.00 58.31 55.54 1xfn n LYS 55 Cb 0.10 -1.64 -0.06 0.00 -1.84 0.00 0.00 35.03 31.59 1xfn n LYS 55 CO 0.00 0.00 0.00 1.96 -1.37 0.00 0.00 177.40 177.99 1xfn h GLN 56 N 0.00 0.00 -0.64 1.97 4.20 -1.72 -3.38 115.11 115.55 1xfn h GLN 56 Ca 0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 1xfn h GLN 56 Cb 0.60 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.38 1xfn h GLN 56 CO 0.00 0.24 0.00 1.33 -0.67 0.00 0.00 178.83 179.73 1xfn n VAL 57 N -2.87 1.99 -3.01 -0.54 0.24 -1.20 -4.82 118.33 108.11 1xfn n VAL 57 Ca -0.07 -1.17 -0.40 0.00 -2.04 0.00 0.00 64.34 60.65 1xfn n VAL 57 Cb 0.78 -0.01 -0.05 0.00 -1.47 0.00 0.00 33.84 33.08 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 -2.07 4.97 0.00 1.34 1.01 -1.25 -2.63 121.20 122.57 1xfn s ILE 58 Ca 0.50 1.43 0.00 0.00 0.00 0.00 0.00 60.65 62.58 1xfn s ILE 58 Cb 0.34 -4.05 0.00 0.00 0.01 0.00 0.00 42.46 38.76 1xfn s ILE 58 CO 0.21 0.12 0.00 0.61 0.00 0.00 0.00 174.94 175.88 1xfn n GLY 59 N 3.46 1.10 3.86 6.18 0.00 -1.24 -4.98 105.19 113.57 1xfn n GLY 59 Ca 0.01 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.66 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 -0.27 3.72 -0.31 1.61 3.01 -1.08 -4.90 119.74 121.52 1xfn s LYS 60 Ca 0.00 0.18 -0.20 0.00 -1.01 0.00 0.00 55.97 54.94 1xfn s LYS 60 Cb 0.00 -3.19 -0.01 0.00 -1.01 0.00 0.00 37.83 33.63 1xfn s LYS 60 CO 0.00 0.71 0.63 1.21 0.51 0.00 0.00 175.35 178.42 1xfn s ASN 61 N -1.15 6.49 0.24 2.83 3.84 -1.26 -0.10 114.94 125.83 1xfn s ASN 61 Ca 0.22 0.38 -0.05 0.00 0.21 0.00 0.00 52.86 53.61 1xfn s ASN 61 Cb -0.15 -2.33 0.35 0.00 -0.55 0.00 0.00 41.25 38.57 1xfn s ASN 61 CO 0.11 -0.50 1.83 0.15 -2.79 0.00 0.00 177.10 175.89 1xfn h PHE 62 N 8.24 0.89 -0.01 0.43 3.04 -1.70 0.10 116.94 127.92 1xfn h PHE 62 Ca -0.27 0.03 0.00 0.00 3.98 0.00 0.00 57.97 61.71 1xfn h PHE 62 Cb 1.12 -0.28 0.00 0.00 2.56 0.00 0.00 35.95 39.35 1xfn h PHE 62 CO 0.76 0.41 0.00 1.19 -2.02 0.00 0.00 178.31 178.65 1xfn n PHE 63 N -4.69 0.01 0.05 0.41 3.01 -1.26 -2.33 117.46 112.66 1xfn n PHE 63 Ca 0.12 -0.01 0.00 0.00 1.01 0.00 0.00 57.45 58.58 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 -0.70 0.00 0.00 -1.08 4.76 -0.72 -2.47 118.16 117.96 1xfn n LYS 64 Ca 0.20 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.64 1xfn n LYS 64 Cb 0.15 -0.44 0.00 0.00 -1.84 0.00 0.00 35.03 32.89 1xfn n LYS 64 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 1xfn n ASP 65 N -3.41 0.00 -0.76 4.39 2.03 -0.06 -3.58 116.55 115.17 1xfn n ASP 65 Ca 0.00 0.13 0.04 0.00 0.52 0.00 0.00 54.79 55.48 1xfn n ASP 65 Cb 0.07 -0.15 0.14 0.00 -0.72 0.00 0.00 41.12 40.46 1xfn n ASP 65 CO 0.00 0.00 0.00 0.55 -1.92 0.00 0.00 177.20 175.83 1xfn n VAL 66 N -1.05 0.69 -2.70 5.18 3.14 -1.26 -4.18 118.33 118.16 1xfn n VAL 66 Ca 0.00 -0.45 -0.05 0.00 -2.96 0.00 0.00 64.34 60.88 1xfn n VAL 66 Cb 0.00 -0.09 0.05 0.00 -1.06 0.00 0.00 33.84 32.74 1xfn n VAL 66 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1xfn n ALA 67 N 0.29 -2.80 0.31 1.55 0.00 -0.98 -5.03 120.51 113.85 1xfn n ALA 67 Ca 0.10 -0.61 0.16 0.00 0.00 0.00 0.00 53.44 53.09 1xfn n ALA 67 Cb 0.41 -2.48 0.69 0.00 0.00 0.00 0.00 19.45 18.07 1xfn n ALA 67 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 1xfn h PRO 68 N 3.92 0.00 0.00 0.00 0.11 -1.72 -2.68 132.00 131.63 1xfn h PRO 68 Ca -0.11 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.00 1xfn h PRO 68 Cb 1.14 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.25 1xfn h PRO 68 CO -0.01 0.00 0.00 0.00 -0.21 0.00 0.00 178.00 177.78 1xfn h THR 70 N 0.00 0.00 -1.40 0.00 2.02 -1.67 -3.41 112.91 108.44 1xfn h THR 70 Ca 0.00 -1.00 -0.39 0.00 0.77 0.00 0.00 66.41 65.79 1xfn h THR 70 Cb 0.40 1.66 -0.03 0.00 -1.74 0.00 0.00 68.15 68.44 1xfn h THR 70 CO 0.00 0.00 1.08 -0.62 0.37 0.00 0.00 175.52 176.35 1xfn s ASP 71 N -5.63 5.02 -0.15 4.18 3.68 -1.03 -2.64 116.67 120.11 1xfn s ASP 71 Ca 0.02 0.07 -0.30 0.00 2.13 0.00 0.00 52.55 54.47 1xfn s ASP 71 Cb 0.08 -2.54 0.11 0.00 -1.45 0.00 0.00 42.92 39.12 1xfn s ASP 71 CO 0.75 -2.67 0.91 -0.44 0.13 0.00 0.00 175.17 173.85 1xfn s SER 72 N 8.77 -0.47 0.39 -0.34 0.01 -1.26 -4.93 113.70 115.87 1xfn s SER 72 Ca 0.74 0.57 0.13 0.00 1.31 0.00 0.00 55.95 58.70 1xfn s SER 72 Cb -0.11 0.47 0.95 0.00 0.21 0.00 0.00 66.02 67.54 1xfn s SER 72 CO 0.13 -0.39 1.87 -0.65 0.41 0.00 0.00 173.24 174.62 1xfn h PRO 73 N 2.94 0.52 -0.00 12.44 0.11 -1.93 0.29 132.00 146.36 1xfn h PRO 73 Ca -0.22 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.86 1xfn h PRO 73 Cb 1.16 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 32.15 1xfn h PRO 73 CO 0.30 0.35 -0.23 -0.85 -0.21 0.00 0.00 178.00 177.35 1xfn n GLU 74 N -4.54 0.38 0.00 1.05 0.00 -1.26 -1.60 120.64 114.67 1xfn n GLU 74 Ca 0.18 -0.17 0.00 0.00 0.00 0.00 0.00 57.16 57.17 1xfn n GLU 74 Cb 0.56 -1.50 0.00 0.00 0.00 0.00 0.00 31.44 30.51 1xfn n GLU 74 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.13 178.32 1xfn n PHE 75 N -1.16 0.00 -0.24 -1.84 3.01 -0.27 -4.52 117.46 112.44 1xfn n PHE 75 Ca 0.10 0.00 0.01 0.00 1.01 0.00 0.00 57.45 58.57 1xfn n PHE 75 Cb 0.32 0.00 0.24 0.00 -0.01 0.00 0.00 39.48 40.03 1xfn n PHE 75 CO 0.00 0.00 0.00 -0.92 1.01 0.00 0.00 176.76 176.85 1xfn h TYR 76 N 0.00 0.97 -0.39 1.38 5.03 -0.33 -0.15 116.97 123.49 1xfn h TYR 76 Ca 0.00 0.02 0.01 0.00 2.58 0.00 0.00 58.73 61.34 1xfn h TYR 76 Cb 0.00 -0.33 -0.02 0.00 1.55 0.00 0.00 36.73 37.93 1xfn h TYR 76 CO 0.00 0.60 0.25 0.78 -1.32 0.00 0.00 178.16 178.47 1xfn h GLY 77 N 1.04 0.54 1.27 1.82 0.00 -0.63 0.14 103.07 107.25 1xfn h GLY 77 Ca 0.29 -0.20 -0.12 0.00 0.00 0.00 0.00 47.33 47.31 1xfn h GLY 77 CO -0.07 0.19 -0.21 0.50 0.00 0.00 0.00 176.54 176.94 1xfn h LYS 78 N 0.51 0.84 -0.80 4.80 1.79 -0.79 0.26 116.57 123.17 1xfn h LYS 78 Ca 0.14 -0.34 0.05 0.00 -2.18 0.00 0.00 60.65 58.33 1xfn h LYS 78 Cb -0.05 -0.04 -0.06 0.00 -1.58 0.00 0.00 32.23 30.51 1xfn h LYS 78 CO -0.04 0.97 0.49 0.35 -1.08 0.00 0.00 179.45 180.14 1xfn h PHE 79 N 0.73 0.91 0.00 -1.35 3.57 -0.59 -2.05 116.94 118.16 1xfn h PHE 79 Ca 0.10 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.63 1xfn h PHE 79 Cb 0.74 -0.29 0.00 0.00 2.79 0.00 0.00 35.95 39.19 1xfn h PHE 79 CO 0.04 0.48 -0.41 1.63 -2.23 0.00 0.00 178.31 177.82 1xfn n LYS 80 N -4.65 0.23 -0.16 1.11 4.76 0.47 -3.75 118.16 116.17 1xfn n LYS 80 Ca 0.11 0.10 -0.11 0.00 -2.87 0.00 0.00 58.31 55.54 1xfn n LYS 80 Cb 0.15 -1.68 -0.00 0.00 -1.84 0.00 0.00 35.03 31.66 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 0.90 -0.08 1.97 4.81 0.25 0.39 114.58 122.82 1xfn h GLU 81 Ca 0.00 -0.33 -0.12 0.00 -0.13 0.00 0.00 59.36 58.78 1xfn h GLU 81 Cb 0.70 -0.06 -0.01 0.00 0.63 0.00 0.00 28.75 30.01 1xfn h GLU 81 CO 0.00 0.98 -0.49 0.78 -0.73 0.00 0.00 179.01 179.55 1xfn h GLY 82 N 0.75 0.22 0.82 1.92 0.00 -1.63 -2.48 103.07 102.67 1xfn h GLY 82 Ca 0.12 -0.23 -0.00 0.00 0.00 0.00 0.00 47.33 47.22 1xfn h GLY 82 CO 0.04 0.21 -0.04 -2.08 0.00 0.00 0.00 176.54 174.66 1xfn h VAL 83 N 0.16 1.02 0.00 4.60 2.07 -1.52 0.13 116.25 122.70 1xfn h VAL 83 Ca 0.01 -0.40 -0.01 0.00 0.82 0.00 0.00 66.70 67.11 1xfn h VAL 83 Cb 0.93 1.28 -0.00 0.00 -1.52 0.00 0.00 31.29 31.97 1xfn h VAL 83 CO 0.07 0.10 -0.07 0.00 0.02 0.00 0.00 177.57 177.69 1xfn h ALA 84 N 0.59 1.24 -2.39 1.67 0.00 -0.87 -3.34 119.26 116.15 1xfn h ALA 84 Ca -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.84 1xfn h ALA 84 Cb 0.26 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.03 1xfn h ALA 84 CO 0.02 0.08 0.00 0.43 0.00 0.00 0.00 179.25 179.79 1xfn n SER 85 N -3.51 0.00 0.09 0.00 7.64 -0.94 -5.09 113.62 111.82 1xfn n SER 85 Ca -0.02 0.03 0.00 0.00 1.01 0.00 0.00 58.87 59.90 1xfn n SER 85 Cb 0.19 -0.10 0.00 0.00 -1.01 0.00 0.00 64.21 63.29 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 2.33 -1.81 3.40 0.23 0.00 0.42 -5.09 105.19 104.66 1xfn n GLY 86 Ca 0.00 0.49 -0.24 0.00 0.00 0.00 0.00 46.02 46.26 1xfn n GLY 86 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xfn s ASN 87 N -1.52 3.16 -0.25 1.61 2.20 -1.15 -4.70 114.94 114.29 1xfn s ASN 87 Ca 0.00 -0.89 -0.02 0.00 -0.94 0.00 0.00 52.86 51.00 1xfn s ASN 87 Cb 0.00 -0.22 0.08 0.00 -2.00 0.00 0.00 41.25 39.11 1xfn s ASN 87 CO 0.00 0.05 0.08 -0.22 -2.94 0.00 0.00 177.10 174.07 1xfn s LEU 88 N -2.81 1.37 -0.37 3.54 1.98 -1.26 -4.47 118.68 116.67 1xfn s LEU 88 Ca 0.20 -1.20 0.00 0.00 -2.89 0.00 0.00 54.13 50.25 1xfn s LEU 88 Cb -0.06 -0.62 0.12 0.00 0.66 0.00 0.00 46.19 46.29 1xfn s LEU 88 CO 0.09 -0.38 0.18 0.20 -1.89 0.00 0.00 176.35 174.56 1xfn s ASN 89 N 1.84 3.63 0.17 3.68 0.01 -1.22 -1.23 114.94 121.82 1xfn s ASN 89 Ca 0.05 -2.11 0.02 0.00 -0.71 0.00 0.00 52.86 50.11 1xfn s ASN 89 Cb -0.17 -0.80 -0.05 0.00 0.41 0.00 0.00 41.25 40.65 1xfn s ASN 89 CO -0.20 -0.34 -0.01 0.42 -1.51 0.00 0.00 177.10 175.46 1xfn s THR 90 N 1.05 0.75 -0.21 1.60 -4.23 1.00 -4.97 115.64 110.63 1xfn s THR 90 Ca 0.14 -1.99 -0.02 0.00 -1.18 0.00 0.00 61.69 58.64 1xfn s THR 90 Cb -0.21 -2.11 0.06 0.00 1.34 0.00 0.00 72.50 71.58 1xfn s THR 90 CO -0.10 -0.49 0.03 0.00 -0.54 0.00 0.00 174.62 173.51 1xfn s MET 91 N -3.90 0.82 0.17 3.99 0.23 -1.25 -0.32 119.30 119.05 1xfn s MET 91 Ca 0.23 -0.58 0.05 0.00 -1.03 0.00 0.00 55.69 54.36 1xfn s MET 91 Cb 0.06 -2.18 -0.04 0.00 -1.53 0.00 0.00 34.83 31.15 1xfn s MET 91 CO 0.04 -0.67 0.17 0.12 -2.03 0.00 0.00 175.02 172.65 1xfn s PHE 92 N 1.76 3.21 -0.26 3.16 2.19 0.61 -4.85 117.98 123.80 1xfn s PHE 92 Ca -0.01 -0.00 0.01 0.00 0.33 0.00 0.00 56.93 57.25 1xfn s PHE 92 Cb -0.17 -1.53 0.05 0.00 -1.31 0.00 0.00 43.02 40.06 1xfn s PHE 92 CO -0.09 0.52 -0.08 -2.00 1.83 0.00 0.00 175.22 175.40 1xfn s GLU 93 N -3.22 2.46 0.19 10.12 2.12 -1.26 -0.09 118.70 129.02 1xfn s GLU 93 Ca 0.32 -1.22 -0.24 0.00 0.36 0.00 0.00 54.97 54.19 1xfn s GLU 93 Cb -0.10 -2.97 0.05 0.00 0.26 0.00 0.00 34.13 31.37 1xfn s GLU 93 CO 0.24 -0.53 0.85 -0.47 -0.54 0.00 0.00 175.26 174.82 1xfn s TYR 94 N 1.20 -0.19 0.13 5.30 6.04 -1.07 -5.04 117.35 123.72 1xfn s TYR 94 Ca -0.05 -0.15 0.03 0.00 0.04 0.00 0.00 57.07 56.94 1xfn s TYR 94 Cb -0.19 0.65 -0.04 0.00 -1.04 0.00 0.00 41.96 41.35 1xfn s TYR 94 CO -0.04 -0.96 0.18 -0.08 -1.54 0.00 0.00 175.55 173.12 1xfn s THR 95 N -3.53 4.91 -0.36 4.34 -1.32 -1.26 -2.06 115.64 116.35 1xfn s THR 95 Ca 0.11 -0.79 -0.01 0.00 -1.21 0.00 0.00 61.69 59.79 1xfn s THR 95 Cb -0.03 -3.47 0.09 0.00 -1.51 0.00 0.00 72.50 67.58 1xfn s THR 95 CO 0.02 -0.02 0.11 -0.36 -2.21 0.00 0.00 174.62 172.16 1xfn s PHE 96 N -1.64 3.52 -0.27 9.09 0.08 -0.82 -4.98 117.98 122.94 1xfn s PHE 96 Ca 0.32 -2.35 -0.02 0.00 0.12 0.00 0.00 56.93 55.01 1xfn s PHE 96 Cb -0.11 -2.81 0.04 0.00 -0.57 0.00 0.00 43.02 39.56 1xfn s PHE 96 CO 0.25 -0.92 -0.03 0.16 -0.10 0.00 0.00 175.22 174.59 1xfn s ASP 97 N 1.48 4.60 0.00 1.36 1.47 -1.26 -3.74 116.67 120.58 1xfn s ASP 97 Ca 0.04 -1.04 0.00 0.00 1.18 0.00 0.00 52.55 52.74 1xfn s ASP 97 Cb -0.21 -1.69 0.00 0.00 -0.34 0.00 0.00 42.92 40.67 1xfn s ASP 97 CO -0.04 -0.19 0.00 0.00 0.68 0.00 0.00 175.17 175.62 1xfn n TYR 98 N 4.66 0.00 -0.07 2.11 4.19 -1.26 -4.83 117.16 121.96 1xfn n TYR 98 Ca -0.15 0.00 -0.21 0.00 3.31 0.00 0.00 57.90 60.85 1xfn n TYR 98 Cb 0.45 0.00 -0.13 0.00 0.49 0.00 0.00 39.34 40.16 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 -0.64 0.69 -2.73 2.98 10.64 -1.26 -4.81 117.38 122.25 1xfn n GLN 99 Ca 0.00 0.24 -0.42 0.00 -1.83 0.00 0.00 57.00 54.99 1xfn n GLN 99 Cb 0.00 -1.62 -0.03 0.00 -0.86 0.00 0.00 30.24 27.73 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 -2.53 4.39 -0.04 2.61 1.75 -1.26 -4.98 119.30 119.24 1xfn s MET 100 Ca -0.29 1.32 -0.33 0.00 -1.25 0.00 0.00 55.69 55.14 1xfn s MET 100 Cb 0.08 -3.55 -0.11 0.00 2.84 0.00 0.00 34.83 34.09 1xfn s MET 100 CO 0.67 -0.32 1.92 2.41 -0.65 0.00 0.00 175.02 179.04 1xfn n THR 101 N 4.60 0.65 -0.32 10.11 -1.04 -1.26 -4.35 114.28 122.67 1xfn n THR 101 Ca 0.08 -0.12 -0.05 0.00 -2.04 0.00 0.00 64.05 61.92 1xfn n THR 101 Cb 0.49 -2.04 -0.05 0.00 -1.82 0.00 0.00 70.33 66.91 1xfn n THR 101 CO 0.00 0.00 0.00 -2.65 -0.64 0.00 0.00 175.07 171.78 1xfn n PRO 102 N 6.98 0.00 -4.33 -2.82 -0.02 -1.26 -4.91 135.00 128.65 1xfn n PRO 102 Ca 0.22 0.00 -0.32 0.00 -2.02 0.00 0.00 63.50 61.37 1xfn n PRO 102 Cb 0.34 -0.23 -0.09 0.00 -0.02 0.00 0.00 33.50 33.49 1xfn n PRO 102 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 1xfn s THR 103 N 0.33 4.00 -0.24 3.45 2.01 -1.25 -4.94 115.64 119.00 1xfn s THR 103 Ca 0.29 -0.67 -0.08 0.00 0.31 0.00 0.00 61.69 61.53 1xfn s THR 103 Cb -0.20 -2.78 -0.04 0.00 0.01 0.00 0.00 72.50 69.50 1xfn s THR 103 CO 0.12 0.37 0.10 -0.75 -0.69 0.00 0.00 174.62 173.76 1xfn s LYS 104 N -1.55 3.80 0.31 4.92 2.20 -1.26 -1.95 119.74 126.21 1xfn s LYS 104 Ca 0.19 -0.41 0.06 0.00 -0.36 0.00 0.00 55.97 55.46 1xfn s LYS 104 Cb -0.11 -3.37 -0.06 0.00 -1.51 0.00 0.00 37.83 32.77 1xfn s LYS 104 CO 0.10 -0.07 -0.03 0.14 -0.36 0.00 0.00 175.35 175.12 1xfn s VAL 105 N 1.34 1.67 -0.29 4.02 -7.23 -0.88 -1.77 120.40 117.27 1xfn s VAL 105 Ca 0.06 -2.09 -0.09 0.00 -1.81 0.00 0.00 61.98 58.04 1xfn s VAL 105 Cb -0.15 -2.61 -0.02 0.00 0.56 0.00 0.00 36.38 34.16 1xfn s VAL 105 CO 0.05 -0.19 0.14 -0.75 -0.31 0.00 0.00 175.10 174.04 1xfn s LYS 106 N -3.74 3.51 -0.27 4.82 2.20 0.12 -2.60 119.74 123.79 1xfn s LYS 106 Ca 0.32 -0.60 -0.09 0.00 -0.36 0.00 0.00 55.97 55.24 1xfn s LYS 106 Cb 0.05 -3.53 -0.03 0.00 -1.51 0.00 0.00 37.83 32.81 1xfn s LYS 106 CO 0.14 -0.33 0.11 0.54 -0.36 0.00 0.00 175.35 175.46 1xfn s VAL 107 N 1.64 4.62 -0.44 4.02 0.11 0.87 -1.76 120.40 129.47 1xfn s VAL 107 Ca 0.05 -0.11 -0.12 0.00 -2.93 0.00 0.00 61.98 58.87 1xfn s VAL 107 Cb -0.16 -3.20 0.07 0.00 -1.53 0.00 0.00 36.38 31.55 1xfn s VAL 107 CO 0.06 0.28 0.32 -2.28 -3.33 0.00 0.00 175.10 170.15 1xfn s HIS 108 N 1.65 3.29 -0.23 1.54 2.46 0.57 -0.29 115.29 124.29 1xfn s HIS 108 Ca 0.06 -1.23 -0.08 0.00 0.47 0.00 0.00 55.06 54.28 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 -0.81 0.09 1.41 -2.47 0.00 0.00 174.74 173.02 1xfn s MET 109 N 1.53 3.84 -0.01 2.88 0.00 0.57 -0.63 119.30 127.48 1xfn s MET 109 Ca 0.03 -0.39 -0.05 0.00 0.00 0.00 0.00 55.69 55.28 1xfn s MET 109 Cb -0.23 -3.36 0.00 0.00 0.00 0.00 0.00 34.83 31.24 1xfn s MET 109 CO 0.04 -0.02 0.10 -1.59 0.00 0.00 0.00 175.02 173.55 1xfn s LYS 110 N 1.20 0.35 0.33 4.11 -2.85 -0.93 -0.00 119.74 121.95 1xfn s LYS 110 Ca 0.05 -0.28 -0.23 0.00 -1.00 0.00 0.00 55.97 54.52 1xfn s LYS 110 Cb -0.14 0.14 -0.10 0.00 -2.06 0.00 0.00 37.83 35.67 1xfn s LYS 110 CO 0.04 -0.07 0.89 0.21 0.10 0.00 0.00 175.35 176.52 1xfn s LYS 111 N -0.98 4.40 0.10 1.78 2.20 -0.37 0.82 119.74 127.69 1xfn s LYS 111 Ca -0.11 1.14 -0.06 0.00 -0.36 0.00 0.00 55.97 56.58 1xfn s LYS 111 Cb -0.06 -2.65 -0.02 0.00 -1.51 0.00 0.00 37.83 33.60 1xfn s LYS 111 CO 0.01 0.22 0.15 0.00 -0.36 0.00 0.00 175.35 175.37 1xfn s ALA 112 N -1.75 0.10 0.00 3.13 0.00 0.81 -4.76 121.76 119.29 1xfn s ALA 112 Ca 0.52 -0.90 0.00 0.00 0.00 0.00 0.00 51.96 51.58 1xfn s ALA 112 Cb -0.15 0.57 0.00 0.00 0.00 0.00 0.00 23.12 23.53 1xfn s ALA 112 CO 0.20 -0.51 0.00 1.28 0.00 0.00 0.00 175.76 176.73 1xfn n LEU 113 N -0.06 0.00 -3.52 0.00 4.32 -1.26 -1.68 117.00 114.79 1xfn n LEU 113 Ca -0.12 0.00 -0.26 0.00 -0.02 0.00 0.00 56.01 55.61 1xfn n LEU 113 Cb 0.62 0.00 0.02 0.00 -1.62 0.00 0.00 43.42 42.44 1xfn n LEU 113 CO 0.25 0.00 0.03 -1.20 -1.22 0.00 0.00 177.39 175.25 1xfn n SER 114 N 0.00 -4.63 0.00 -1.43 7.64 -1.26 -2.58 113.62 111.36 1xfn n SER 114 Ca 0.00 -0.53 0.00 0.00 1.01 0.00 0.00 58.87 59.35 1xfn n SER 114 Cb 0.00 -3.75 0.00 0.00 -1.01 0.00 0.00 64.21 59.45 1xfn n SER 114 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1xfn n GLY 115 N -1.45 1.53 2.69 0.23 0.00 -1.26 -4.80 105.19 102.14 1xfn n GLY 115 Ca -0.01 -0.76 0.01 0.00 0.00 0.00 0.00 46.02 45.27 1xfn n GLY 115 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1xfn s ASP 116 N -4.00 -0.14 0.31 1.61 -1.08 -1.06 -5.11 116.67 107.20 1xfn s ASP 116 Ca 0.00 -0.08 0.05 0.00 -0.52 0.00 0.00 52.55 52.00 1xfn s ASP 116 Cb 0.00 0.17 -0.02 0.00 -1.46 0.00 0.00 42.92 41.61 1xfn s ASP 116 CO 0.00 -0.01 0.19 -1.54 0.52 0.00 0.00 175.17 174.33 1xfn n SER 117 N 3.41 0.17 -4.10 -0.34 3.41 -0.68 -0.38 113.62 115.11 1xfn n SER 117 Ca 0.06 -2.85 -0.19 0.00 -0.26 0.00 0.00 58.87 55.62 1xfn n SER 117 Cb 0.65 1.18 -0.14 0.00 -0.26 0.00 0.00 64.21 65.64 1xfn n SER 117 CO 0.00 0.00 0.00 -0.31 -0.16 0.00 0.00 175.04 174.57 1xfn s TYR 118 N -3.02 1.07 -0.42 7.33 1.51 0.25 -0.13 117.35 123.93 1xfn s TYR 118 Ca 0.27 -0.31 -0.13 0.00 -1.01 0.00 0.00 57.07 55.89 1xfn s TYR 118 Cb 0.01 -0.65 0.05 0.00 -0.11 0.00 0.00 41.96 41.26 1xfn s TYR 118 CO 0.19 0.01 0.30 -1.58 -1.11 0.00 0.00 175.55 173.35 1xfn s TRP 119 N -0.71 3.26 -0.07 2.71 0.52 0.24 -0.99 118.94 123.91 1xfn s TRP 119 Ca 0.01 -0.99 -0.05 0.00 0.02 0.00 0.00 56.10 55.09 1xfn s TRP 119 Cb -0.07 -2.81 -0.04 0.00 -1.15 0.00 0.00 33.47 29.40 1xfn s TRP 119 CO 0.01 -0.73 0.15 0.54 0.02 0.00 0.00 176.95 176.94 1xfn s VAL 120 N 1.58 5.41 -0.08 4.03 0.11 0.78 -2.20 120.40 130.04 1xfn s VAL 120 Ca 0.03 0.02 0.00 0.00 -2.93 0.00 0.00 61.98 59.10 1xfn s VAL 120 Cb -0.22 -3.43 0.02 0.00 -1.53 0.00 0.00 36.38 31.22 1xfn s VAL 120 CO 0.06 0.49 -0.06 -0.36 -3.33 0.00 0.00 175.10 171.90 1xfn s PHE 121 N -1.16 1.10 -0.44 1.54 0.40 0.20 -0.93 117.98 118.69 1xfn s PHE 121 Ca 0.20 -0.44 -0.11 0.00 -0.60 0.00 0.00 56.93 55.99 1xfn s PHE 121 Cb -0.12 -0.96 0.09 0.00 0.51 0.00 0.00 43.02 42.53 1xfn s PHE 121 CO 0.10 -0.35 0.31 0.14 0.70 0.00 0.00 175.22 176.12 1xfn s VAL 122 N 1.42 4.48 -0.25 -0.44 -7.23 -0.47 -0.31 120.40 117.60 1xfn s VAL 122 Ca -0.02 -1.39 -0.08 0.00 -1.81 0.00 0.00 61.98 58.68 1xfn s VAL 122 Cb -0.13 -3.76 -0.04 0.00 0.56 0.00 0.00 36.38 33.01 1xfn s VAL 122 CO -0.04 -0.58 0.10 -0.75 -0.31 0.00 0.00 175.10 173.52 1xfn s LYS 123 N 1.47 3.77 0.39 4.82 2.20 -0.72 -3.01 119.74 128.65 1xfn s LYS 123 Ca 0.04 -0.42 -0.27 0.00 -0.36 0.00 0.00 55.97 54.95 1xfn s LYS 123 Cb -0.24 -3.38 -0.11 0.00 -1.51 0.00 0.00 37.83 32.59 1xfn s LYS 123 CO 0.03 -0.12 1.44 -2.13 -0.36 0.00 0.00 175.35 174.21 1xfn n ARG 124 N 4.76 2.48 0.00 4.03 0.00 -1.26 0.16 116.66 126.83 1xfn n ARG 124 Ca -0.16 0.87 0.12 0.00 -0.00 0.00 0.00 57.85 58.69 1xfn n ARG 124 Cb 0.52 -2.61 0.20 0.00 0.00 0.00 0.00 32.46 30.57 1xfn n ARG 124 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.63 177.91