#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xfn n ALA 27 N 0.00 0.39 -2.31 -1.18 0.00 -1.26 -5.01 120.51 111.14 1xfn n ALA 27 Ca 0.00 -0.20 -0.16 0.00 0.00 0.00 0.00 53.44 53.08 1xfn n ALA 27 Cb 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.35 1xfn n ALA 27 CO 0.00 0.00 0.00 -0.59 0.00 0.00 0.00 177.50 176.91 1xfn s PHE 28 N -0.91 1.48 -0.26 0.00 -0.12 -1.26 -5.09 117.98 111.82 1xfn s PHE 28 Ca 0.00 -0.89 -0.09 0.00 -0.05 0.00 0.00 56.93 55.90 1xfn s PHE 28 Cb 0.00 -0.84 -0.04 0.00 -0.63 0.00 0.00 43.02 41.52 1xfn s PHE 28 CO 0.00 -0.02 0.12 0.20 -0.05 0.00 0.00 175.22 175.46 1xfn s GLY 29 N -3.27 1.83 -0.12 1.99 0.00 -1.20 -4.73 107.32 101.81 1xfn s GLY 29 Ca 0.26 -1.11 0.02 0.00 0.00 0.00 0.00 44.72 43.89 1xfn s GLY 29 CO 0.07 0.58 -0.20 0.00 0.00 0.00 0.00 173.10 173.54 1xfn s ALA 30 N 1.67 2.07 0.21 3.20 0.00 -1.26 -0.83 121.76 126.81 1xfn s ALA 30 Ca 0.07 -0.97 0.03 0.00 0.00 0.00 0.00 51.96 51.09 1xfn s ALA 30 Cb -0.15 -0.92 -0.05 0.00 0.00 0.00 0.00 23.12 22.00 1xfn s ALA 30 CO 0.06 0.00 -0.00 0.96 0.00 0.00 0.00 175.76 176.78 1xfn s ILE 31 N 0.80 0.94 -0.20 0.00 -4.36 0.11 -3.50 121.20 114.99 1xfn s ILE 31 Ca -0.09 -2.02 -0.02 0.00 -0.26 0.00 0.00 60.65 58.27 1xfn s ILE 31 Cb -0.16 -2.28 0.00 0.00 1.25 0.00 0.00 42.46 41.28 1xfn s ILE 31 CO -0.00 -0.37 -0.11 -1.58 0.24 0.00 0.00 174.94 173.12 1xfn s GLN 32 N -3.88 3.24 0.04 0.37 0.74 -1.12 -0.01 119.66 119.05 1xfn s GLN 32 Ca 0.27 -0.70 0.04 0.00 0.05 0.00 0.00 55.36 55.02 1xfn s GLN 32 Cb 0.06 -2.81 -0.02 0.00 1.10 0.00 0.00 33.01 31.33 1xfn s GLN 32 CO 0.07 -0.16 -0.13 -0.48 -0.55 0.00 0.00 175.29 174.05 1xfn s LEU 33 N 1.30 2.19 0.42 3.68 2.34 0.22 -2.03 118.68 126.80 1xfn s LEU 33 Ca 0.04 -0.48 0.08 0.00 0.06 0.00 0.00 54.13 53.83 1xfn s LEU 33 Cb -0.14 -0.50 -0.00 0.00 -0.56 0.00 0.00 46.19 44.99 1xfn s LEU 33 CO -0.06 -0.02 0.48 1.51 -1.06 0.00 0.00 176.35 177.20 1xfn s ASP 34 N -1.26 5.37 0.62 1.48 -4.77 -0.51 0.91 116.67 118.52 1xfn s ASP 34 Ca -0.01 -0.57 0.28 0.00 -3.30 0.00 0.00 52.55 48.95 1xfn s ASP 34 Cb -0.08 -0.62 1.49 0.00 -1.09 0.00 0.00 42.92 42.62 1xfn s ASP 34 CO 0.01 -0.71 1.87 1.23 0.70 0.00 0.00 175.17 178.27 1xfn h GLY 35 N 0.82 0.00 2.00 2.12 0.00 -1.90 0.59 103.07 106.70 1xfn h GLY 35 Ca -0.41 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 46.90 1xfn h GLY 35 CO 0.51 0.00 -0.10 -1.80 0.00 0.00 0.00 176.54 175.15 1xfn h ASP 36 N 0.00 0.00 0.00 0.19 1.82 -1.95 -3.46 116.42 113.02 1xfn h ASP 36 Ca 0.12 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.76 1xfn h ASP 36 Cb 1.01 0.00 0.00 0.00 0.68 0.00 0.00 39.33 41.02 1xfn h ASP 36 CO -0.00 0.10 0.00 0.61 -1.61 0.00 0.00 179.24 178.34 1xfn n GLY 37 N 0.36 0.75 3.73 -0.78 0.00 0.20 -4.97 105.19 104.47 1xfn n GLY 37 Ca 0.01 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.62 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 -2.51 7.43 0.01 1.61 3.84 -1.24 0.11 114.94 124.19 1xfn s ASN 38 Ca 0.00 1.83 -0.15 0.00 0.21 0.00 0.00 52.86 54.75 1xfn s ASN 38 Cb 0.00 -2.59 -0.06 0.00 -0.55 0.00 0.00 41.25 38.05 1xfn s ASN 38 CO 0.00 -0.13 0.42 -0.63 -2.79 0.00 0.00 177.10 173.97 1xfn s ILE 39 N 0.13 5.01 -0.03 -5.21 1.01 0.14 -1.42 121.20 120.83 1xfn s ILE 39 Ca 0.48 0.85 -0.04 0.00 0.00 0.00 0.00 60.65 61.94 1xfn s ILE 39 Cb -0.24 -3.72 -0.01 0.00 0.01 0.00 0.00 42.46 38.49 1xfn s ILE 39 CO 0.30 0.56 -0.08 0.18 0.00 0.00 0.00 174.94 175.91 1xfn n LEU 40 N 1.76 0.58 -3.97 2.97 7.99 -0.86 -3.63 117.00 121.85 1xfn n LEU 40 Ca -0.13 0.09 -0.18 0.00 -0.01 0.00 0.00 56.01 55.78 1xfn n LEU 40 Cb 0.52 -0.42 -0.15 0.00 -0.11 0.00 0.00 43.42 43.26 1xfn n LEU 40 CO 0.38 -0.48 -0.42 0.00 -1.51 0.00 0.00 177.39 175.36 1xfn s GLN 41 N -1.56 0.67 -0.21 3.23 -2.07 -1.26 -4.60 119.66 113.87 1xfn s GLN 41 Ca -0.07 -0.23 -0.08 0.00 -1.82 0.00 0.00 55.36 53.16 1xfn s GLN 41 Cb 0.01 -0.66 -0.04 0.00 -1.09 0.00 0.00 33.01 31.23 1xfn s GLN 41 CO 0.10 0.10 0.09 0.71 -1.32 0.00 0.00 175.29 174.97 1xfn s TYR 42 N 0.10 3.24 0.81 9.60 4.12 -1.26 -2.78 117.35 131.17 1xfn s TYR 42 Ca -0.01 0.04 -0.13 0.00 0.02 0.00 0.00 57.07 56.99 1xfn s TYR 42 Cb -0.06 -2.16 0.08 0.00 -1.52 0.00 0.00 41.96 38.30 1xfn s TYR 42 CO -0.00 0.04 1.21 -0.80 0.02 0.00 0.00 175.55 176.02 1xfn s ASN 43 N 0.79 3.57 0.49 2.29 -0.87 -1.23 -4.53 114.94 115.44 1xfn s ASN 43 Ca 0.05 2.39 0.18 0.00 -1.57 0.00 0.00 52.86 53.91 1xfn s ASN 43 Cb -0.13 -2.59 1.21 0.00 -0.02 0.00 0.00 41.25 39.71 1xfn s ASN 43 CO 0.02 -2.69 2.02 0.00 -2.57 0.00 0.00 177.10 173.89 1xfn h ALA 44 N -0.89 2.18 -0.64 0.60 0.00 -1.98 -1.03 119.26 117.51 1xfn h ALA 44 Ca -0.46 -0.01 0.10 0.00 0.00 0.00 0.00 54.91 54.53 1xfn h ALA 44 Cb 1.30 -0.02 -0.07 0.00 0.00 0.00 0.00 17.79 18.99 1xfn h ALA 44 CO 0.46 -0.29 0.26 0.00 0.00 0.00 0.00 179.25 179.67 1xfn h ALA 45 N 1.77 0.84 -0.13 0.00 0.00 -1.90 -1.33 119.26 118.52 1xfn h ALA 45 Ca 0.21 0.08 -0.02 0.00 0.00 0.00 0.00 54.91 55.18 1xfn h ALA 45 Cb 0.60 0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.42 1xfn h ALA 45 CO -0.03 -0.16 0.00 1.49 0.00 0.00 0.00 179.25 180.54 1xfn h GLU 46 N 0.45 0.22 0.00 0.00 4.57 -1.47 0.26 114.58 118.61 1xfn h GLU 46 Ca 0.32 -0.07 0.00 0.00 -1.18 0.00 0.00 59.36 58.43 1xfn h GLU 46 Cb 0.39 -0.02 0.00 0.00 -0.16 0.00 0.00 28.75 28.96 1xfn h GLU 46 CO -0.31 0.46 0.00 0.41 -1.18 0.00 0.00 179.01 178.40 1xfn n GLY 47 N -0.29 -1.11 0.11 1.92 0.00 -1.17 -1.44 105.19 103.21 1xfn n GLY 47 Ca -0.06 -0.06 -0.21 0.00 0.00 0.00 0.00 46.02 45.70 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 -1.53 1.88 0.00 1.61 -0.08 -0.51 -4.78 116.55 113.14 1xfn n ASP 48 Ca 0.04 0.43 0.00 0.00 -1.51 0.00 0.00 54.79 53.75 1xfn n ASP 48 Cb 0.21 -0.90 0.00 0.00 2.34 0.00 0.00 41.12 42.77 1xfn n ASP 48 CO 0.00 0.00 0.00 -0.38 0.12 0.00 0.00 177.20 176.94 1xfn n ILE 49 N -4.42 0.00 -3.29 5.18 5.41 0.83 -4.95 119.36 118.13 1xfn n ILE 49 Ca -0.33 0.40 -0.06 0.00 1.00 0.00 0.00 62.75 63.76 1xfn n ILE 49 Cb 0.66 -1.19 -0.06 0.00 -0.71 0.00 0.00 39.64 38.35 1xfn n ILE 49 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 176.55 175.66 1xfn s THR 50 N -0.79 -0.71 0.00 1.39 2.01 -1.02 -5.08 115.64 111.43 1xfn s THR 50 Ca 0.00 -0.11 0.00 0.00 0.31 0.00 0.00 61.69 61.89 1xfn s THR 50 Cb 0.00 -0.91 0.00 0.00 0.01 0.00 0.00 72.50 71.60 1xfn s THR 50 CO 0.00 -0.13 0.00 0.61 -0.69 0.00 0.00 174.62 174.41 1xfn n GLY 51 N 5.38 -0.94 3.60 4.40 0.00 -0.52 -4.77 105.19 112.34 1xfn n GLY 51 Ca -0.02 -0.02 -0.28 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.44 1.96 0.37 1.61 3.00 -1.26 -4.85 118.95 119.34 1xfn s ARG 52 Ca 0.00 -2.18 -0.28 0.00 0.00 0.00 0.00 55.73 53.27 1xfn s ARG 52 Cb 0.00 -1.18 -0.11 0.00 0.00 0.00 0.00 34.95 33.66 1xfn s ARG 52 CO 0.00 -0.29 1.45 -0.51 0.00 0.00 0.00 175.30 175.95 1xfn s ASP 53 N -3.69 6.43 -0.23 0.23 1.11 -1.26 -3.39 116.67 115.88 1xfn s ASP 53 Ca 0.23 2.98 -0.31 0.00 0.18 0.00 0.00 52.55 55.62 1xfn s ASP 53 Cb 0.05 -2.66 -0.08 0.00 1.07 0.00 0.00 42.92 41.30 1xfn s ASP 53 CO 0.12 -0.80 2.15 -2.65 1.18 0.00 0.00 175.17 175.17 1xfn n PRO 54 N 0.54 1.77 -0.93 8.23 -0.02 -1.26 -2.09 135.00 141.25 1xfn n PRO 54 Ca 0.01 0.53 0.00 0.00 -2.02 0.00 0.00 63.50 62.01 1xfn n PRO 54 Cb 0.40 -2.91 0.00 0.00 -0.02 0.00 0.00 33.50 30.97 1xfn n PRO 54 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 1xfn n LYS 55 N 8.24 0.00 -0.70 -0.52 5.02 -1.26 -4.88 118.16 124.05 1xfn n LYS 55 Ca 0.32 0.06 0.00 0.00 -2.02 0.00 0.00 58.31 56.67 1xfn n LYS 55 Cb 0.36 -2.89 0.26 0.00 -0.02 0.00 0.00 35.03 32.74 1xfn n LYS 55 CO 0.00 0.00 0.00 1.04 -0.52 0.00 0.00 177.40 177.92 1xfn n GLN 56 N -2.93 3.45 -0.20 1.97 6.02 -0.89 -4.01 117.38 120.80 1xfn n GLN 56 Ca 0.00 -2.27 0.09 0.00 -0.01 0.00 0.00 57.00 54.81 1xfn n GLN 56 Cb 0.00 -2.02 0.16 0.00 1.02 0.00 0.00 30.24 29.40 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 0.22 1.97 -3.20 5.09 0.24 -1.26 -4.94 118.33 116.45 1xfn n VAL 57 Ca 0.25 -2.47 -0.39 0.00 -2.04 0.00 0.00 64.34 59.69 1xfn n VAL 57 Cb 1.03 -0.24 -0.06 0.00 -1.47 0.00 0.00 33.84 33.10 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 -2.96 4.82 -0.09 1.34 1.01 -1.25 -3.14 121.20 120.93 1xfn s ILE 58 Ca 0.34 1.28 0.00 0.00 0.00 0.00 0.00 60.65 62.27 1xfn s ILE 58 Cb 0.30 -3.94 0.00 0.00 0.01 0.00 0.00 42.46 38.83 1xfn s ILE 58 CO 0.01 0.46 0.00 0.61 0.00 0.00 0.00 174.94 176.02 1xfn n GLY 59 N 2.20 0.46 3.36 6.18 0.00 -1.24 -4.97 105.19 111.17 1xfn n GLY 59 Ca -0.08 -0.17 -0.31 0.00 0.00 0.00 0.00 46.02 45.46 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 -0.81 2.09 -0.36 1.61 1.02 -1.19 -4.95 119.74 117.16 1xfn s LYS 60 Ca 0.00 -0.94 -0.23 0.00 0.02 0.00 0.00 55.97 54.82 1xfn s LYS 60 Cb 0.00 -2.09 0.01 0.00 -0.52 0.00 0.00 37.83 35.23 1xfn s LYS 60 CO 0.00 0.56 0.76 1.21 -0.92 0.00 0.00 175.35 176.96 1xfn s ASN 61 N -0.85 6.55 0.40 2.83 3.84 -1.25 -0.68 114.94 125.77 1xfn s ASN 61 Ca 0.11 0.36 0.11 0.00 0.21 0.00 0.00 52.86 53.65 1xfn s ASN 61 Cb -0.10 -2.39 0.91 0.00 -0.55 0.00 0.00 41.25 39.12 1xfn s ASN 61 CO 0.01 -0.70 1.94 0.15 -2.79 0.00 0.00 177.10 175.70 1xfn h PHE 62 N 8.44 0.62 0.00 0.43 3.04 -0.68 0.62 116.94 129.40 1xfn h PHE 62 Ca -0.25 0.02 0.00 0.00 3.98 0.00 0.00 57.97 61.72 1xfn h PHE 62 Cb 1.10 -0.20 0.00 0.00 2.56 0.00 0.00 35.95 39.41 1xfn h PHE 62 CO 0.79 0.28 0.00 1.19 -2.02 0.00 0.00 178.31 178.54 1xfn n PHE 63 N -4.49 0.00 0.09 0.41 3.01 -1.26 -2.74 117.46 112.47 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 0.38 -0.40 0.00 0.00 -0.01 0.00 0.00 39.48 39.45 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 -1.40 0.00 0.25 -1.08 5.02 -0.48 -1.88 118.16 118.60 1xfn n LYS 64 Ca 0.09 0.00 0.12 0.00 -2.02 0.00 0.00 58.31 56.50 1xfn n LYS 64 Cb 0.24 -0.06 0.66 0.00 -0.02 0.00 0.00 35.03 35.85 1xfn n LYS 64 CO 0.00 0.00 0.00 -0.44 -0.52 0.00 0.00 177.40 176.44 1xfn h ASP 65 N 0.00 0.00 0.00 4.39 3.32 -0.04 -3.02 116.42 121.07 1xfn h ASP 65 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1xfn h ASP 65 Cb 0.00 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.55 1xfn h ASP 65 CO 0.00 0.14 -0.04 0.52 -1.72 0.00 0.00 179.24 178.15 1xfn n VAL 66 N -3.52 0.87 0.00 -1.35 0.31 -1.15 -4.94 118.33 108.55 1xfn n VAL 66 Ca -0.01 -0.93 0.00 0.00 -0.01 0.00 0.00 64.34 63.39 1xfn n VAL 66 Cb 0.29 0.48 0.00 0.00 -0.91 0.00 0.00 33.84 33.70 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 -0.52 0.00 0.26 3.52 0.00 -1.11 -4.97 120.51 117.70 1xfn n ALA 67 Ca 0.03 0.00 0.15 0.00 0.00 0.00 0.00 53.44 53.61 1xfn n ALA 67 Cb 0.41 0.00 0.73 0.00 0.00 0.00 0.00 19.45 20.59 1xfn n ALA 67 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.50 176.50 1xfn h PRO 68 N 0.00 0.00 -0.99 0.00 0.13 -1.71 -1.95 132.00 127.48 1xfn h PRO 68 Ca 0.00 0.00 0.23 0.00 -0.87 0.00 0.00 66.00 65.36 1xfn h PRO 68 Cb 0.00 0.00 -0.09 0.00 0.13 0.00 0.00 31.00 31.04 1xfn h PRO 68 CO 0.00 0.00 0.63 0.00 -0.23 0.00 0.00 178.00 178.40 1xfn n THR 70 N -4.65 1.57 -2.43 0.00 -1.04 -0.73 -4.58 114.28 102.42 1xfn n THR 70 Ca 0.23 -0.79 -0.40 0.00 -2.04 0.00 0.00 64.05 61.05 1xfn n THR 70 Cb 0.74 -0.96 -0.03 0.00 -1.82 0.00 0.00 70.33 68.25 1xfn n THR 70 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 1xfn s ASP 71 N -6.03 6.01 -0.06 8.00 2.15 -0.79 -3.46 116.67 122.49 1xfn s ASP 71 Ca -0.08 -0.55 -0.30 0.00 0.43 0.00 0.00 52.55 52.05 1xfn s ASP 71 Cb 0.07 -2.56 0.09 0.00 -0.30 0.00 0.00 42.92 40.23 1xfn s ASP 71 CO 0.82 -1.92 0.81 -0.44 -0.17 0.00 0.00 175.17 174.27 1xfn s SER 72 N 5.05 -0.51 0.51 -0.34 0.01 -1.26 -4.94 113.70 112.22 1xfn s SER 72 Ca 0.45 0.45 0.18 0.00 1.31 0.00 0.00 55.95 58.34 1xfn s SER 72 Cb -0.07 0.44 1.27 0.00 0.21 0.00 0.00 66.02 67.87 1xfn s SER 72 CO 0.09 -0.55 2.11 -0.65 0.41 0.00 0.00 173.24 174.65 1xfn h PRO 73 N 2.62 0.04 -0.15 12.44 0.11 -1.93 0.42 132.00 145.56 1xfn h PRO 73 Ca -0.24 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.87 1xfn h PRO 73 Cb 1.18 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.28 1xfn h PRO 73 CO 0.35 0.03 0.00 -0.85 -0.21 0.00 0.00 178.00 177.32 1xfn n GLU 74 N -4.50 1.49 0.00 1.05 0.28 -1.26 -2.97 120.64 114.72 1xfn n GLU 74 Ca 0.01 -0.74 0.00 0.00 -0.16 0.00 0.00 57.16 56.26 1xfn n GLU 74 Cb 0.21 -1.29 0.00 0.00 1.43 0.00 0.00 31.44 31.79 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 0.01 -0.16 -0.29 -1.84 -0.00 -0.61 -4.76 117.46 109.80 1xfn n PHE 75 Ca 0.12 0.00 0.12 0.00 -0.00 0.00 0.00 57.45 57.69 1xfn n PHE 75 Cb 0.22 0.42 0.35 0.00 -0.00 0.00 0.00 39.48 40.47 1xfn n PHE 75 CO 0.00 0.00 0.00 -0.92 -0.00 0.00 0.00 176.76 175.84 1xfn h TYR 76 N 0.00 0.89 -0.10 -5.13 5.03 -0.28 0.47 116.97 117.85 1xfn h TYR 76 Ca 0.00 0.03 -0.08 0.00 2.58 0.00 0.00 58.73 61.26 1xfn h TYR 76 Cb 0.00 -0.28 -0.01 0.00 1.55 0.00 0.00 36.73 37.99 1xfn h TYR 76 CO 0.00 0.32 -0.29 0.78 -1.32 0.00 0.00 178.16 177.64 1xfn h GLY 77 N 0.74 0.19 1.67 1.82 0.00 -0.91 0.24 103.07 106.81 1xfn h GLY 77 Ca 0.47 -0.15 -0.25 0.00 0.00 0.00 0.00 47.33 47.40 1xfn h GLY 77 CO -0.23 0.14 -1.23 0.50 0.00 0.00 0.00 176.54 175.71 1xfn h LYS 78 N 0.16 0.14 -0.21 4.80 1.79 -0.90 0.01 116.57 122.35 1xfn h LYS 78 Ca 0.02 -0.23 -0.00 0.00 -2.18 0.00 0.00 60.65 58.26 1xfn h LYS 78 Cb 0.61 0.09 -0.01 0.00 -1.58 0.00 0.00 32.23 31.33 1xfn h LYS 78 CO 0.04 1.06 0.11 0.35 -1.08 0.00 0.00 179.45 179.93 1xfn h PHE 79 N 0.04 0.27 0.00 -1.35 3.57 0.11 -1.56 116.94 118.02 1xfn h PHE 79 Ca -0.11 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.39 1xfn h PHE 79 Cb 1.90 -0.09 0.00 0.00 2.79 0.00 0.00 35.95 40.55 1xfn h PHE 79 CO 0.03 0.19 -0.71 0.87 -2.23 0.00 0.00 178.31 176.47 1xfn h LYS 80 N 0.29 0.00 0.11 1.11 6.56 -0.77 -3.36 116.57 120.51 1xfn h LYS 80 Ca 0.08 0.00 -0.01 0.00 -1.06 0.00 0.00 60.65 59.66 1xfn h LYS 80 Cb 0.01 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 31.67 1xfn h LYS 80 CO -0.01 0.00 -0.05 1.49 -2.06 0.00 0.00 179.45 178.82 1xfn h GLU 81 N 0.00 -0.14 -0.52 3.15 4.57 0.07 -0.79 114.58 120.93 1xfn h GLU 81 Ca 0.00 0.01 -0.02 0.00 -1.18 0.00 0.00 59.36 58.17 1xfn h GLU 81 Cb 0.80 0.03 -0.02 0.00 -0.16 0.00 0.00 28.75 29.40 1xfn h GLU 81 CO 0.00 0.10 0.25 0.78 -1.18 0.00 0.00 179.01 178.96 1xfn h GLY 82 N -0.36 0.80 0.59 1.92 0.00 -1.71 -0.52 103.07 103.78 1xfn h GLY 82 Ca -0.01 -0.39 0.02 0.00 0.00 0.00 0.00 47.33 46.95 1xfn h GLY 82 CO 0.02 0.37 -0.18 -2.08 0.00 0.00 0.00 176.54 174.68 1xfn h VAL 83 N 0.69 0.57 -0.85 4.60 2.07 -1.69 0.79 116.25 122.43 1xfn h VAL 83 Ca 0.18 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.73 1xfn h VAL 83 Cb 0.12 0.57 -0.05 0.00 -1.52 0.00 0.00 31.29 30.41 1xfn h VAL 83 CO -0.02 0.00 0.55 0.00 0.02 0.00 0.00 177.57 178.11 1xfn h ALA 84 N 0.60 1.12 -2.18 1.67 0.00 -0.94 -3.28 119.26 116.26 1xfn h ALA 84 Ca 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.93 1xfn h ALA 84 Cb 0.36 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 17.86 1xfn h ALA 84 CO -0.16 0.38 0.00 0.43 0.00 0.00 0.00 179.25 179.90 1xfn n SER 85 N -4.56 0.00 0.00 0.00 7.64 -0.22 -5.03 113.62 111.45 1xfn n SER 85 Ca 0.10 0.48 0.00 0.00 1.01 0.00 0.00 58.87 60.46 1xfn n SER 85 Cb 0.09 -0.14 0.00 0.00 -1.01 0.00 0.00 64.21 63.15 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 0.31 -2.04 3.90 0.23 0.00 0.24 -5.09 105.19 102.74 1xfn n GLY 86 Ca 0.00 0.61 -0.33 0.00 0.00 0.00 0.00 46.02 46.30 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 0.75 6.45 -0.32 1.61 2.20 -1.23 -4.66 114.94 119.75 1xfn s ASN 87 Ca 0.00 0.49 -0.05 0.00 -0.94 0.00 0.00 52.86 52.36 1xfn s ASN 87 Cb 0.00 -2.05 0.04 0.00 -2.00 0.00 0.00 41.25 37.24 1xfn s ASN 87 CO 0.00 0.17 0.07 -0.22 -2.94 0.00 0.00 177.10 174.18 1xfn s LEU 88 N -2.23 4.13 -0.32 3.54 1.98 -1.26 -4.47 118.68 120.06 1xfn s LEU 88 Ca 0.33 -1.15 -0.10 0.00 -2.89 0.00 0.00 54.13 50.33 1xfn s LEU 88 Cb -0.13 -1.82 0.19 0.00 0.66 0.00 0.00 46.19 45.09 1xfn s LEU 88 CO 0.22 -0.29 1.05 0.54 -1.89 0.00 0.00 176.35 175.97 1xfn s ASN 89 N 1.36 -0.34 0.10 3.68 6.03 -1.23 0.55 114.94 125.10 1xfn s ASN 89 Ca -0.03 -0.13 0.05 0.00 -1.03 0.00 0.00 52.86 51.72 1xfn s ASN 89 Cb -0.19 0.57 -0.04 0.00 -3.03 0.00 0.00 41.25 38.56 1xfn s ASN 89 CO 0.01 -0.04 -0.12 -0.89 -2.03 0.00 0.00 177.10 174.03 1xfn s THR 90 N 2.15 1.10 -0.28 0.54 2.01 -0.81 -5.00 115.64 115.36 1xfn s THR 90 Ca 0.17 -1.63 0.00 0.00 0.31 0.00 0.00 61.69 60.54 1xfn s THR 90 Cb 0.02 -1.39 0.08 0.00 0.01 0.00 0.00 72.50 71.23 1xfn s THR 90 CO -0.16 -0.47 0.04 0.00 -0.69 0.00 0.00 174.62 173.33 1xfn s MET 91 N -2.64 1.11 0.31 4.92 0.23 -1.26 -1.48 119.30 120.49 1xfn s MET 91 Ca 0.06 -1.12 0.06 0.00 -1.03 0.00 0.00 55.69 53.66 1xfn s MET 91 Cb -0.04 -2.40 -0.06 0.00 -1.53 0.00 0.00 34.83 30.80 1xfn s MET 91 CO 0.01 -0.83 -0.03 -0.59 -2.03 0.00 0.00 175.02 171.56 1xfn s PHE 92 N 1.45 2.06 -0.17 3.16 -0.12 -0.75 -4.91 117.98 118.70 1xfn s PHE 92 Ca 0.04 -0.74 -0.07 0.00 -0.05 0.00 0.00 56.93 56.11 1xfn s PHE 92 Cb -0.18 -1.25 -0.04 0.00 -0.63 0.00 0.00 43.02 40.92 1xfn s PHE 92 CO -0.15 0.26 0.07 -1.21 -0.05 0.00 0.00 175.22 174.14 1xfn s GLU 93 N -3.75 3.90 0.09 1.99 2.02 -1.26 0.24 118.70 121.92 1xfn s GLU 93 Ca 0.32 -0.32 0.01 0.00 0.02 0.00 0.00 54.97 55.00 1xfn s GLU 93 Cb 0.06 -3.20 -0.04 0.00 0.10 0.00 0.00 34.13 31.04 1xfn s GLU 93 CO 0.14 0.34 -0.06 -0.47 0.02 0.00 0.00 175.26 175.23 1xfn s TYR 94 N 0.20 0.80 -0.34 1.61 6.14 0.19 -4.96 117.35 120.98 1xfn s TYR 94 Ca 0.05 -0.95 -0.11 0.00 0.64 0.00 0.00 57.07 56.70 1xfn s TYR 94 Cb -0.12 -0.48 0.00 0.00 0.42 0.00 0.00 41.96 41.78 1xfn s TYR 94 CO 0.00 -0.21 0.20 0.99 0.64 0.00 0.00 175.55 177.18 1xfn s THR 95 N -3.68 4.81 -0.41 4.34 2.01 -1.26 -0.81 115.64 120.64 1xfn s THR 95 Ca 0.10 -0.51 -0.06 0.00 0.31 0.00 0.00 61.69 61.53 1xfn s THR 95 Cb 0.06 -3.54 0.09 0.00 0.01 0.00 0.00 72.50 69.12 1xfn s THR 95 CO -0.06 -0.06 0.22 -0.36 -0.69 0.00 0.00 174.62 173.66 1xfn s PHE 96 N 1.63 3.43 -0.31 4.92 0.08 0.04 -4.97 117.98 122.81 1xfn s PHE 96 Ca 0.04 -1.94 0.01 0.00 0.12 0.00 0.00 56.93 55.16 1xfn s PHE 96 Cb -0.18 -3.02 0.09 0.00 -0.57 0.00 0.00 43.02 39.35 1xfn s PHE 96 CO 0.08 -0.91 0.05 -0.51 -0.10 0.00 0.00 175.22 173.83 1xfn s ASP 97 N 1.97 4.27 -1.06 1.36 -0.00 -1.26 -4.44 116.67 117.51 1xfn s ASP 97 Ca 0.04 -1.75 -0.12 0.00 -0.00 0.00 0.00 52.55 50.72 1xfn s ASP 97 Cb -0.23 -1.20 -0.07 0.00 -0.00 0.00 0.00 42.92 41.41 1xfn s ASP 97 CO -0.01 -0.37 2.22 0.00 -0.00 0.00 0.00 175.17 177.01 1xfn n TYR 98 N 4.59 1.93 -2.94 4.23 9.36 -1.26 -4.03 117.16 129.05 1xfn n TYR 98 Ca -0.01 -2.23 -0.12 0.00 3.32 0.00 0.00 57.90 58.85 1xfn n TYR 98 Cb 0.42 -1.92 0.06 0.00 -0.63 0.00 0.00 39.34 37.27 1xfn n TYR 98 CO 0.00 0.00 0.00 1.04 0.22 0.00 0.00 176.86 178.12 1xfn n GLN 99 N 5.05 -1.88 -4.28 2.98 6.02 -1.26 -5.04 117.38 118.97 1xfn n GLN 99 Ca 0.52 0.71 -0.15 0.00 -0.01 0.00 0.00 57.00 58.08 1xfn n GLN 99 Cb 0.25 -5.06 -0.10 0.00 1.02 0.00 0.00 30.24 26.35 1xfn n GLN 99 CO 0.00 0.00 0.00 1.41 -1.01 0.00 0.00 177.06 177.46 1xfn s MET 100 N -4.15 1.21 0.70 -1.09 1.75 -1.26 -5.14 119.30 111.33 1xfn s MET 100 Ca 0.37 -1.59 -0.17 0.00 -1.25 0.00 0.00 55.69 53.05 1xfn s MET 100 Cb -0.05 -0.44 0.02 0.00 2.84 0.00 0.00 34.83 37.20 1xfn s MET 100 CO 0.61 -0.11 1.23 0.25 -0.65 0.00 0.00 175.02 176.35 1xfn n THR 101 N -0.32 3.94 -1.52 10.11 -2.24 -1.26 -4.74 114.28 118.25 1xfn n THR 101 Ca -0.06 -0.41 -0.15 0.00 -2.27 0.00 0.00 64.05 61.17 1xfn n THR 101 Cb 0.63 -1.37 -0.11 0.00 -2.10 0.00 0.00 70.33 67.38 1xfn n THR 101 CO 0.00 0.00 0.00 -2.65 -0.57 0.00 0.00 175.07 171.85 1xfn n PRO 102 N -2.27 0.35 -3.02 -0.78 -0.02 -1.26 -4.85 135.00 123.16 1xfn n PRO 102 Ca 0.15 -0.69 -0.43 0.00 -2.02 0.00 0.00 63.50 60.51 1xfn n PRO 102 Cb 0.49 -2.94 -0.05 0.00 -0.02 0.00 0.00 33.50 30.97 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 10.84 4.67 -0.26 3.45 2.01 -1.26 -5.03 115.64 130.06 1xfn s THR 103 Ca 0.98 -0.09 -0.09 0.00 0.31 0.00 0.00 61.69 62.79 1xfn s THR 103 Cb -0.30 -4.38 -0.04 0.00 0.01 0.00 0.00 72.50 67.79 1xfn s THR 103 CO 0.21 -0.90 0.13 -0.54 -0.69 0.00 0.00 174.62 172.83 1xfn s LYS 104 N 3.18 3.84 0.34 4.92 1.02 -1.26 -0.78 119.74 131.00 1xfn s LYS 104 Ca 0.22 -0.38 0.08 0.00 0.02 0.00 0.00 55.97 55.91 1xfn s LYS 104 Cb -0.16 -3.49 -0.07 0.00 -0.52 0.00 0.00 37.83 33.60 1xfn s LYS 104 CO 0.16 -0.14 -0.05 0.14 -0.92 0.00 0.00 175.35 174.54 1xfn s VAL 105 N 1.57 1.96 -0.25 3.17 -7.23 0.01 -4.13 120.40 115.50 1xfn s VAL 105 Ca 0.07 -2.13 -0.09 0.00 -1.81 0.00 0.00 61.98 58.02 1xfn s VAL 105 Cb -0.15 -2.69 -0.04 0.00 0.56 0.00 0.00 36.38 34.06 1xfn s VAL 105 CO 0.07 -0.17 0.12 -0.75 -0.31 0.00 0.00 175.10 174.06 1xfn s LYS 106 N -3.68 3.80 -0.29 4.82 2.20 -0.29 -0.64 119.74 125.65 1xfn s LYS 106 Ca 0.33 -0.40 -0.08 0.00 -0.36 0.00 0.00 55.97 55.45 1xfn s LYS 106 Cb 0.05 -3.44 -0.00 0.00 -1.51 0.00 0.00 37.83 32.92 1xfn s LYS 106 CO 0.16 -0.14 0.11 0.54 -0.36 0.00 0.00 175.35 175.65 1xfn s VAL 107 N 1.55 4.26 -0.43 4.02 0.11 0.14 -3.05 120.40 127.01 1xfn s VAL 107 Ca 0.06 -0.50 -0.08 0.00 -2.93 0.00 0.00 61.98 58.53 1xfn s VAL 107 Cb -0.15 -3.15 0.09 0.00 -1.53 0.00 0.00 36.38 31.63 1xfn s VAL 107 CO 0.06 0.12 0.27 -2.28 -3.33 0.00 0.00 175.10 169.94 1xfn s HIS 108 N 1.56 3.38 -0.15 1.54 2.46 -0.63 -1.80 115.29 121.65 1xfn s HIS 108 Ca 0.04 -1.69 -0.06 0.00 0.47 0.00 0.00 55.06 53.82 1xfn s HIS 108 Cb -0.17 -3.08 -0.04 0.00 -0.13 0.00 0.00 32.58 29.17 1xfn s HIS 108 CO 0.04 -0.89 0.06 0.00 -2.47 0.00 0.00 174.74 171.48 1xfn s MET 109 N 1.38 3.62 -0.02 2.88 0.23 -0.55 -0.21 119.30 126.64 1xfn s MET 109 Ca 0.04 -0.33 -0.01 0.00 -1.03 0.00 0.00 55.69 54.37 1xfn s MET 109 Cb -0.24 -3.09 0.02 0.00 -1.53 0.00 0.00 34.83 29.99 1xfn s MET 109 CO 0.01 0.47 0.04 0.15 -2.03 0.00 0.00 175.02 173.66 1xfn s LYS 110 N -0.21 0.00 0.15 3.16 1.02 -0.56 -1.92 119.74 121.38 1xfn s LYS 110 Ca 0.08 0.13 -0.29 0.00 0.02 0.00 0.00 55.97 55.91 1xfn s LYS 110 Cb -0.12 -0.12 -0.07 0.00 -0.52 0.00 0.00 37.83 37.00 1xfn s LYS 110 CO 0.01 -0.09 0.92 0.21 -0.92 0.00 0.00 175.35 175.48 1xfn s LYS 111 N 0.58 4.72 0.11 1.68 2.20 0.19 0.10 119.74 129.32 1xfn s LYS 111 Ca -0.05 1.40 0.02 0.00 -0.36 0.00 0.00 55.97 56.98 1xfn s LYS 111 Cb -0.07 -3.34 -0.01 0.00 -1.51 0.00 0.00 37.83 32.91 1xfn s LYS 111 CO -0.02 0.35 0.11 0.00 -0.36 0.00 0.00 175.35 175.43 1xfn n ALA 112 N 2.28 0.16 -2.84 3.13 0.00 0.09 -4.88 120.51 118.45 1xfn n ALA 112 Ca -0.00 -0.62 0.00 0.00 0.00 0.00 0.00 53.44 52.82 1xfn n ALA 112 Cb 0.49 0.50 0.00 0.00 0.00 0.00 0.00 19.45 20.44 1xfn n ALA 112 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1xfn n LEU 113 N 0.00 0.00 -2.72 0.00 4.77 -1.26 -3.47 117.00 114.31 1xfn n LEU 113 Ca 0.02 0.00 -0.11 0.00 -0.03 0.00 0.00 56.01 55.89 1xfn n LEU 113 Cb 0.20 0.00 0.06 0.00 -2.33 0.00 0.00 43.42 41.35 1xfn n LEU 113 CO 0.10 -0.15 0.05 -1.20 -1.33 0.00 0.00 177.39 174.87 1xfn n SER 114 N -1.05 -3.39 0.00 -1.43 7.64 -1.26 -4.21 113.62 109.93 1xfn n SER 114 Ca 0.00 -0.46 0.00 0.00 1.01 0.00 0.00 58.87 59.42 1xfn n SER 114 Cb 0.00 -3.79 0.00 0.00 -1.01 0.00 0.00 64.21 59.41 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 -1.18 0.73 3.83 0.23 0.00 -1.26 -4.75 105.19 102.79 1xfn n GLY 115 Ca -0.14 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.60 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 -4.49 -3.64 1.61 9.92 -1.26 -4.97 116.55 113.72 1xfn n ASP 116 Ca 0.00 -0.75 -0.17 0.00 -0.53 0.00 0.00 54.79 53.34 1xfn n ASP 116 Cb 0.00 -4.11 -0.02 0.00 -0.64 0.00 0.00 41.12 36.36 1xfn n ASP 116 CO 0.00 0.00 0.00 -1.20 0.13 0.00 0.00 177.20 176.13 1xfn n SER 117 N -2.90 2.40 -4.41 -2.24 7.64 -1.23 -4.43 113.62 108.45 1xfn n SER 117 Ca -0.02 -2.22 -0.28 0.00 1.01 0.00 0.00 58.87 57.36 1xfn n SER 117 Cb 0.55 0.08 -0.12 0.00 -1.01 0.00 0.00 64.21 63.71 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 -1.83 2.33 -0.41 1.43 1.51 0.26 -0.74 117.35 119.91 1xfn s TYR 118 Ca 0.10 -0.36 -0.13 0.00 -1.01 0.00 0.00 57.07 55.67 1xfn s TYR 118 Cb -0.01 -1.22 0.04 0.00 -0.11 0.00 0.00 41.96 40.67 1xfn s TYR 118 CO 0.06 0.41 0.28 -1.58 -1.11 0.00 0.00 175.55 173.61 1xfn s TRP 119 N -1.31 3.25 -0.13 2.71 0.52 0.28 -0.61 118.94 123.66 1xfn s TRP 119 Ca 0.17 -0.91 -0.06 0.00 0.02 0.00 0.00 56.10 55.32 1xfn s TRP 119 Cb -0.09 -2.69 -0.04 0.00 -1.15 0.00 0.00 33.47 29.50 1xfn s TRP 119 CO 0.08 -0.68 0.10 0.54 0.02 0.00 0.00 176.95 177.01 1xfn s VAL 120 N 1.59 5.20 -0.17 4.03 0.11 0.98 -1.50 120.40 130.64 1xfn s VAL 120 Ca 0.03 0.10 -0.01 0.00 -2.93 0.00 0.00 61.98 59.17 1xfn s VAL 120 Cb -0.21 -3.27 -0.01 0.00 -1.53 0.00 0.00 36.38 31.36 1xfn s VAL 120 CO 0.07 0.58 -0.11 -0.36 -3.33 0.00 0.00 175.10 171.95 1xfn s PHE 121 N -0.68 2.86 -0.28 1.54 0.40 0.71 -0.71 117.98 121.82 1xfn s PHE 121 Ca 0.13 -0.87 -0.05 0.00 -0.60 0.00 0.00 56.93 55.54 1xfn s PHE 121 Cb -0.12 -1.95 0.02 0.00 0.51 0.00 0.00 43.02 41.48 1xfn s PHE 121 CO 0.03 -0.40 0.03 0.08 0.70 0.00 0.00 175.22 175.65 1xfn s VAL 122 N 0.87 3.53 -0.03 -0.44 1.01 -0.01 -1.60 120.40 123.72 1xfn s VAL 122 Ca -0.03 -0.83 0.00 0.00 0.00 0.00 0.00 61.98 61.12 1xfn s VAL 122 Cb -0.15 -2.82 0.03 0.00 0.00 0.00 0.00 36.38 33.44 1xfn s VAL 122 CO 0.00 0.12 0.02 -0.75 0.00 0.00 0.00 175.10 174.49 1xfn s LYS 123 N 1.43 0.10 -0.30 2.72 2.47 -1.17 -3.25 119.74 121.74 1xfn s LYS 123 Ca 0.01 0.16 -0.29 0.00 -1.56 0.00 0.00 55.97 54.29 1xfn s LYS 123 Cb -0.17 -0.37 -0.00 0.00 -1.46 0.00 0.00 37.83 35.83 1xfn s LYS 123 CO -0.00 -0.17 1.35 -0.98 0.16 0.00 0.00 175.35 175.71 1xfn s ARG 124 N 1.13 3.88 0.00 4.03 1.70 -1.26 -1.14 118.95 127.29 1xfn s ARG 124 Ca -0.08 1.27 0.03 0.00 -0.47 0.00 0.00 55.73 56.48 1xfn s ARG 124 Cb -0.13 -3.91 0.02 0.00 -0.57 0.00 0.00 34.95 30.36 1xfn s ARG 124 CO -0.03 -1.17 0.59 1.33 -1.08 0.00 0.00 175.30 174.94