#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xfn s ALA 27 N 0.00 1.86 0.32 1.96 0.00 -1.26 -5.11 121.76 119.53 1xfn s ALA 27 Ca 0.00 -1.00 -0.11 0.00 0.00 0.00 0.00 51.96 50.86 1xfn s ALA 27 Cb 0.00 -1.14 -0.09 0.00 0.00 0.00 0.00 23.12 21.89 1xfn s ALA 27 CO 0.00 -0.58 -0.10 1.19 0.00 0.00 0.00 175.76 176.27 1xfn n PHE 28 N 4.75 -1.81 -3.42 0.00 3.72 -1.26 -3.63 117.46 115.82 1xfn n PHE 28 Ca -0.15 0.25 -0.44 0.00 -0.05 0.00 0.00 57.45 57.06 1xfn n PHE 28 Cb 0.48 -0.99 -0.08 0.00 -0.94 0.00 0.00 39.48 37.95 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 -0.59 2.04 -0.33 1.37 0.00 -1.26 -4.64 107.32 103.90 1xfn s GLY 29 Ca 0.33 -2.18 -0.05 0.00 0.00 0.00 0.00 44.72 42.83 1xfn s GLY 29 CO 0.40 1.06 0.08 0.00 0.00 0.00 0.00 173.10 174.64 1xfn s ALA 30 N 1.59 2.97 0.15 3.20 0.00 -1.26 -0.33 121.76 128.08 1xfn s ALA 30 Ca 0.04 -1.82 0.04 0.00 0.00 0.00 0.00 51.96 50.23 1xfn s ALA 30 Cb -0.25 -2.17 -0.04 0.00 0.00 0.00 0.00 23.12 20.67 1xfn s ALA 30 CO 0.05 -1.35 0.13 0.42 0.00 0.00 0.00 175.76 175.01 1xfn s ILE 31 N 1.33 4.55 -0.31 0.00 1.01 0.13 -4.09 121.20 123.83 1xfn s ILE 31 Ca -0.02 -0.99 -0.03 0.00 0.00 0.00 0.00 60.65 59.61 1xfn s ILE 31 Cb -0.20 -3.30 0.05 0.00 0.01 0.00 0.00 42.46 39.02 1xfn s ILE 31 CO 0.01 -0.06 0.02 -1.58 0.00 0.00 0.00 174.94 173.33 1xfn s GLN 32 N -2.97 2.48 0.11 2.79 0.74 -1.04 -0.42 119.66 121.35 1xfn s GLN 32 Ca 0.31 -1.24 0.07 0.00 0.05 0.00 0.00 55.36 54.55 1xfn s GLN 32 Cb -0.11 -3.24 -0.04 0.00 1.10 0.00 0.00 33.01 30.73 1xfn s GLN 32 CO 0.23 -0.62 -0.07 -0.51 -0.55 0.00 0.00 175.29 173.77 1xfn s LEU 33 N 1.29 3.14 0.40 3.68 1.43 -0.14 -1.05 118.68 127.44 1xfn s LEU 33 Ca -0.04 -0.35 0.08 0.00 -1.03 0.00 0.00 54.13 52.78 1xfn s LEU 33 Cb -0.20 -1.91 -0.01 0.00 0.03 0.00 0.00 46.19 44.10 1xfn s LEU 33 CO -0.00 0.17 0.47 1.51 0.23 0.00 0.00 176.35 178.72 1xfn s ASP 34 N -2.29 5.43 0.31 2.29 1.47 -0.38 0.82 116.67 124.32 1xfn s ASP 34 Ca 0.23 -0.53 0.19 0.00 1.18 0.00 0.00 52.55 53.62 1xfn s ASP 34 Cb -0.11 -0.70 1.02 0.00 -0.34 0.00 0.00 42.92 42.78 1xfn s ASP 34 CO 0.15 -0.66 1.54 0.61 0.68 0.00 0.00 175.17 177.49 1xfn n GLY 35 N -1.68 -0.78 0.08 2.12 0.00 -1.26 -0.36 105.19 103.31 1xfn n GLY 35 Ca 0.05 0.17 -0.06 0.00 0.00 0.00 0.00 46.02 46.19 1xfn n GLY 35 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1xfn h ASP 36 N 0.00 0.00 0.00 1.61 1.82 -1.96 -3.48 116.42 114.41 1xfn h ASP 36 Ca 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.64 1xfn h ASP 36 Cb 0.16 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.17 1xfn h ASP 36 CO 0.00 0.87 0.00 0.61 -1.61 0.00 0.00 179.24 179.11 1xfn n GLY 37 N 1.44 1.30 3.80 -0.78 0.00 0.52 -5.01 105.19 106.46 1xfn n GLY 37 Ca -0.09 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.58 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 -1.77 6.66 0.26 1.61 0.01 -1.25 -0.10 114.94 120.36 1xfn s ASN 38 Ca 0.00 1.86 -0.05 0.00 -0.71 0.00 0.00 52.86 53.96 1xfn s ASN 38 Cb 0.00 -2.56 -0.05 0.00 0.41 0.00 0.00 41.25 39.05 1xfn s ASN 38 CO 0.00 -0.56 0.52 -0.63 -1.51 0.00 0.00 177.10 174.92 1xfn s ILE 39 N -1.98 5.04 0.00 0.60 1.01 0.14 -1.25 121.20 124.77 1xfn s ILE 39 Ca 0.63 0.06 0.00 0.00 0.00 0.00 0.00 60.65 61.34 1xfn s ILE 39 Cb -0.15 -3.71 0.00 0.00 0.01 0.00 0.00 42.46 38.61 1xfn s ILE 39 CO 0.19 -0.24 0.00 0.18 0.00 0.00 0.00 174.94 175.06 1xfn n LEU 40 N -0.72 0.00 -4.15 2.97 4.77 -0.21 -1.49 117.00 118.16 1xfn n LEU 40 Ca -0.02 0.00 -0.26 0.00 -0.03 0.00 0.00 56.01 55.70 1xfn n LEU 40 Cb 0.53 0.00 -0.16 0.00 -2.33 0.00 0.00 43.42 41.47 1xfn n LEU 40 CO 0.48 -0.40 -0.51 0.00 -1.33 0.00 0.00 177.39 175.63 1xfn s GLN 41 N -0.81 1.75 0.43 3.23 -2.07 -1.26 -4.18 119.66 116.76 1xfn s GLN 41 Ca 0.00 -0.63 0.01 0.00 -1.82 0.00 0.00 55.36 52.92 1xfn s GLN 41 Cb 0.00 -1.55 0.08 0.00 -1.09 0.00 0.00 33.01 30.45 1xfn s GLN 41 CO 0.00 0.28 0.60 0.66 -1.32 0.00 0.00 175.29 175.51 1xfn n TYR 42 N 3.02 -3.00 -3.79 9.60 0.53 0.11 -2.51 117.16 121.11 1xfn n TYR 42 Ca -0.17 -1.13 0.00 0.00 -1.02 0.00 0.00 57.90 55.58 1xfn n TYR 42 Cb 0.53 -0.43 0.00 0.00 -1.03 0.00 0.00 39.34 38.41 1xfn n TYR 42 CO 0.00 0.00 0.00 0.27 -1.02 0.00 0.00 176.86 176.11 1xfn n ASN 43 N -2.88 1.50 0.11 7.72 0.23 -1.26 -4.86 115.26 115.82 1xfn n ASN 43 Ca 0.10 -0.79 -0.02 0.00 -0.53 0.00 0.00 54.58 53.34 1xfn n ASN 43 Cb 0.37 0.00 0.04 0.00 -2.08 0.00 0.00 39.78 38.10 1xfn n ASN 43 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 1xfn h ALA 44 N 1.00 0.64 -0.28 -2.53 0.00 -1.82 -3.18 119.26 113.09 1xfn h ALA 44 Ca 0.00 -0.66 -0.09 0.00 0.00 0.00 0.00 54.91 54.16 1xfn h ALA 44 Cb 0.00 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 1xfn h ALA 44 CO 0.00 0.90 -0.17 0.00 0.00 0.00 0.00 179.25 179.98 1xfn h ALA 45 N 1.28 0.40 -0.29 0.00 0.00 -1.82 -2.95 119.26 115.87 1xfn h ALA 45 Ca -0.01 -0.34 -0.08 0.00 0.00 0.00 0.00 54.91 54.48 1xfn h ALA 45 Cb 1.42 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 19.10 1xfn h ALA 45 CO 0.09 0.32 -0.18 0.93 0.00 0.00 0.00 179.25 180.41 1xfn h GLU 46 N 0.35 0.52 0.00 0.00 3.07 -1.90 -2.38 114.58 114.24 1xfn h GLU 46 Ca 0.06 -0.17 -0.00 0.00 -0.50 0.00 0.00 59.36 58.74 1xfn h GLU 46 Cb 0.70 -0.04 -0.00 0.00 -0.84 0.00 0.00 28.75 28.57 1xfn h GLU 46 CO 0.05 0.68 -0.01 0.78 -1.40 0.00 0.00 179.01 179.11 1xfn h GLY 47 N 0.97 0.00 2.00 -3.84 0.00 -1.50 -0.02 103.07 100.69 1xfn h GLY 47 Ca 0.08 0.00 -0.10 0.00 0.00 0.00 0.00 47.33 47.30 1xfn h GLY 47 CO 0.04 0.00 -0.50 -1.80 0.00 0.00 0.00 176.54 174.28 1xfn h ASP 48 N 0.00 0.00 -2.47 0.19 1.82 -1.31 -3.38 116.42 111.27 1xfn h ASP 48 Ca -0.00 0.00 -0.74 0.00 -0.39 0.00 0.00 57.03 55.90 1xfn h ASP 48 Cb 0.09 0.00 -0.20 0.00 0.68 0.00 0.00 39.33 39.90 1xfn h ASP 48 CO 0.00 0.50 1.12 -0.63 -1.61 0.00 0.00 179.24 178.62 1xfn s ILE 49 N -3.69 5.18 0.00 2.25 1.01 -0.02 -4.93 121.20 121.00 1xfn s ILE 49 Ca -0.01 -2.67 0.00 0.00 0.00 0.00 0.00 60.65 57.97 1xfn s ILE 49 Cb 0.12 -4.84 0.00 0.00 0.01 0.00 0.00 42.46 37.76 1xfn s ILE 49 CO 0.73 -1.52 0.00 1.07 0.00 0.00 0.00 174.94 175.22 1xfn n THR 50 N 4.36 0.00 0.00 2.92 5.66 -1.26 -2.43 114.28 123.52 1xfn n THR 50 Ca 0.33 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.33 1xfn n THR 50 Cb 0.43 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.21 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 0.00 1.05 3.07 1.09 0.00 -1.26 -5.07 105.19 104.07 1xfn n GLY 51 Ca 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.68 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 -0.28 2.12 0.24 1.61 3.00 -1.02 -5.09 118.95 119.53 1xfn s ARG 52 Ca 0.00 -2.23 -0.14 0.00 0.00 0.00 0.00 55.73 53.36 1xfn s ARG 52 Cb 0.00 -3.53 -0.08 0.00 0.00 0.00 0.00 34.95 31.34 1xfn s ARG 52 CO 0.00 -1.10 0.63 -0.51 0.00 0.00 0.00 175.30 174.33 1xfn s ASP 53 N 0.90 6.78 0.39 0.23 1.01 -1.26 -3.38 116.67 121.34 1xfn s ASP 53 Ca 0.13 1.14 0.08 0.00 0.71 0.00 0.00 52.55 54.62 1xfn s ASP 53 Cb -0.22 -2.31 0.85 0.00 1.01 0.00 0.00 42.92 42.24 1xfn s ASP 53 CO -0.04 -0.06 2.00 -0.65 0.21 0.00 0.00 175.17 176.63 1xfn h PRO 54 N 2.81 0.59 0.00 8.23 0.11 -1.89 -3.22 132.00 138.63 1xfn h PRO 54 Ca -0.48 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.60 1xfn h PRO 54 Cb 1.18 -0.13 0.00 0.00 0.11 0.00 0.00 31.00 32.16 1xfn h PRO 54 CO 0.67 0.39 -0.28 1.63 -0.21 0.00 0.00 178.00 180.20 1xfn n LYS 55 N -4.47 0.57 -0.28 1.05 5.02 -1.26 0.04 118.16 118.82 1xfn n LYS 55 Ca 0.08 -1.63 0.11 0.00 -2.02 0.00 0.00 58.31 54.84 1xfn n LYS 55 Cb 0.21 -0.91 0.27 0.00 -0.02 0.00 0.00 35.03 34.58 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 -0.59 2.44 -0.63 1.97 1.13 -1.22 -4.14 117.38 116.33 1xfn n GLN 56 Ca 0.06 -2.22 0.06 0.00 -1.94 0.00 0.00 57.00 52.97 1xfn n GLN 56 Cb 0.66 -1.49 0.20 0.00 0.11 0.00 0.00 30.24 29.72 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 1.33 2.07 -2.80 5.09 0.24 -1.26 -4.98 118.33 118.02 1xfn n VAL 57 Ca 0.21 -3.08 -0.41 0.00 -2.04 0.00 0.00 64.34 59.02 1xfn n VAL 57 Cb 0.54 -0.17 -0.04 0.00 -1.47 0.00 0.00 33.84 32.70 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 -3.04 4.59 -1.58 1.34 1.01 -1.25 -3.16 121.20 119.11 1xfn s ILE 58 Ca 0.38 1.95 0.00 0.00 0.00 0.00 0.00 60.65 62.97 1xfn s ILE 58 Cb 0.37 -4.26 0.00 0.00 0.01 0.00 0.00 42.46 38.57 1xfn s ILE 58 CO -0.07 0.32 0.00 0.61 0.00 0.00 0.00 174.94 175.80 1xfn n GLY 59 N 2.33 -0.30 3.03 6.18 0.00 -0.56 -4.95 105.19 110.93 1xfn n GLY 59 Ca 0.01 -0.12 -0.27 0.00 0.00 0.00 0.00 46.02 45.64 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 -4.86 2.01 -0.29 1.61 1.02 -1.19 -4.91 119.74 113.13 1xfn s LYS 60 Ca 0.00 -0.48 -0.29 0.00 0.02 0.00 0.00 55.97 55.22 1xfn s LYS 60 Cb 0.00 -1.74 -0.01 0.00 -0.52 0.00 0.00 37.83 35.56 1xfn s LYS 60 CO 0.00 -0.08 1.42 1.21 -0.92 0.00 0.00 175.35 176.99 1xfn s ASN 61 N 1.03 6.52 0.14 2.83 3.84 -1.26 0.28 114.94 128.32 1xfn s ASN 61 Ca -0.06 1.29 -0.18 0.00 0.21 0.00 0.00 52.86 54.12 1xfn s ASN 61 Cb -0.15 -2.54 0.03 0.00 -0.55 0.00 0.00 41.25 38.04 1xfn s ASN 61 CO -0.02 -1.19 1.73 0.15 -2.79 0.00 0.00 177.10 174.98 1xfn h PHE 62 N 9.99 0.09 0.00 0.43 3.04 -0.81 0.40 116.94 130.08 1xfn h PHE 62 Ca -0.29 0.02 0.00 0.00 3.98 0.00 0.00 57.97 61.68 1xfn h PHE 62 Cb 1.12 0.01 0.00 0.00 2.56 0.00 0.00 35.95 39.63 1xfn h PHE 62 CO 0.90 0.01 0.00 1.19 -2.02 0.00 0.00 178.31 178.40 1xfn n PHE 63 N -5.09 0.00 0.04 0.41 3.01 -1.26 -0.91 117.46 113.66 1xfn n PHE 63 Ca -0.00 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.46 1xfn n PHE 63 Cb 0.13 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.60 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 -0.74 0.00 -0.01 -1.08 5.02 -1.05 -2.66 118.16 117.65 1xfn n LYS 64 Ca 0.11 0.00 0.03 0.00 -2.02 0.00 0.00 58.31 56.43 1xfn n LYS 64 Cb 0.05 -0.06 -0.13 0.00 -0.02 0.00 0.00 35.03 34.87 1xfn n LYS 64 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 1xfn n ASP 65 N -2.86 0.31 -0.34 4.39 2.03 0.14 -3.98 116.55 116.24 1xfn n ASP 65 Ca 0.00 0.13 0.05 0.00 0.52 0.00 0.00 54.79 55.49 1xfn n ASP 65 Cb 0.04 1.10 0.12 0.00 -0.72 0.00 0.00 41.12 41.66 1xfn n ASP 65 CO 0.00 0.00 0.00 0.52 -1.92 0.00 0.00 177.20 175.80 1xfn n VAL 66 N -2.60 1.44 0.00 5.18 0.31 -0.83 -4.87 118.33 116.97 1xfn n VAL 66 Ca -0.13 -1.45 0.00 0.00 -0.01 0.00 0.00 64.34 62.75 1xfn n VAL 66 Cb 0.79 0.19 0.00 0.00 -0.91 0.00 0.00 33.84 33.91 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 -0.47 0.00 1.10 3.52 0.00 -0.09 -4.92 120.51 119.65 1xfn n ALA 67 Ca 0.10 0.00 0.11 0.00 0.00 0.00 0.00 53.44 53.65 1xfn n ALA 67 Cb 0.50 0.00 0.57 0.00 0.00 0.00 0.00 19.45 20.52 1xfn n ALA 67 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1xfn n PRO 68 N 0.00 0.38 0.08 0.00 -0.04 -1.26 -2.49 135.00 131.67 1xfn n PRO 68 Ca 0.00 0.07 0.13 0.00 -0.04 0.00 0.00 63.50 63.66 1xfn n PRO 68 Cb 0.00 -1.50 0.46 0.00 -0.04 0.00 0.00 33.50 32.42 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 -2.08 0.00 -2.56 0.00 -1.04 -1.04 -4.66 114.28 102.91 1xfn n THR 70 Ca 0.06 -0.31 -0.41 0.00 -2.04 0.00 0.00 64.05 61.35 1xfn n THR 70 Cb 0.41 1.26 -0.03 0.00 -1.82 0.00 0.00 70.33 70.15 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 -2.25 6.31 -0.05 8.00 -1.08 -1.09 -2.27 116.67 124.24 1xfn s ASP 71 Ca 0.18 -0.89 -0.29 0.00 -0.52 0.00 0.00 52.55 51.02 1xfn s ASP 71 Cb 0.17 -2.56 0.10 0.00 -1.46 0.00 0.00 42.92 39.17 1xfn s ASP 71 CO 0.49 -1.69 0.88 -0.44 0.52 0.00 0.00 175.17 174.93 1xfn s SER 72 N 4.28 -0.42 0.60 -0.34 0.01 -1.26 -4.94 113.70 111.63 1xfn s SER 72 Ca 0.40 0.23 0.38 0.00 1.31 0.00 0.00 55.95 58.27 1xfn s SER 72 Cb -0.05 0.39 1.88 0.00 0.21 0.00 0.00 66.02 68.46 1xfn s SER 72 CO 0.04 -0.55 2.18 1.55 0.41 0.00 0.00 173.24 176.88 1xfn h PRO 73 N 2.32 0.00 0.00 12.44 0.13 -1.93 0.27 132.00 145.23 1xfn h PRO 73 Ca -0.22 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.91 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 0.32 0.02 -0.91 -0.85 -0.23 0.00 0.00 178.00 176.35 1xfn n GLU 74 N -3.19 0.34 0.00 0.86 0.28 -1.26 -2.45 120.64 115.22 1xfn n GLU 74 Ca -0.02 0.04 0.00 0.00 -0.16 0.00 0.00 57.16 57.02 1xfn n GLU 74 Cb 0.18 -1.65 0.00 0.00 1.43 0.00 0.00 31.44 31.40 1xfn n GLU 74 CO 0.00 0.00 0.00 1.19 -0.16 0.00 0.00 177.13 178.16 1xfn n PHE 75 N -2.11 0.00 -0.15 -1.84 3.01 -0.70 -4.43 117.46 111.24 1xfn n PHE 75 Ca 0.02 0.00 -0.03 0.00 1.01 0.00 0.00 57.45 58.45 1xfn n PHE 75 Cb 0.46 0.00 0.18 0.00 -0.01 0.00 0.00 39.48 40.10 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 0.90 0.00 1.38 -0.00 -0.39 -1.89 116.97 116.98 1xfn h TYR 76 Ca 0.00 -0.08 -0.02 0.00 -0.00 0.00 0.00 58.73 58.63 1xfn h TYR 76 Cb 0.00 -0.27 -0.00 0.00 -0.00 0.00 0.00 36.73 36.46 1xfn h TYR 76 CO 0.00 0.74 -0.10 0.78 -0.00 0.00 0.00 178.16 179.58 1xfn h GLY 77 N 0.99 0.00 1.97 1.82 0.00 -0.60 0.24 103.07 107.49 1xfn h GLY 77 Ca 0.19 0.00 -0.20 0.00 0.00 0.00 0.00 47.33 47.32 1xfn h GLY 77 CO -0.01 0.00 -0.98 0.50 0.00 0.00 0.00 176.54 176.06 1xfn h LYS 78 N 0.00 0.00 -0.27 4.80 1.79 -1.02 -0.53 116.57 121.34 1xfn h LYS 78 Ca -0.00 0.00 -0.12 0.00 -2.18 0.00 0.00 60.65 58.35 1xfn h LYS 78 Cb 0.22 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 30.86 1xfn h LYS 78 CO 0.01 0.94 -0.32 0.35 -1.08 0.00 0.00 179.45 179.35 1xfn h PHE 79 N 0.00 0.65 -0.00 -1.35 3.57 -0.69 -2.74 116.94 116.38 1xfn h PHE 79 Ca -0.02 -0.16 0.00 0.00 3.53 0.00 0.00 57.97 61.32 1xfn h PHE 79 Cb 1.74 -0.15 0.00 0.00 2.79 0.00 0.00 35.95 40.33 1xfn h PHE 79 CO 0.00 0.82 -0.06 1.63 -2.23 0.00 0.00 178.31 178.47 1xfn n LYS 80 N -4.07 0.74 -0.17 1.11 4.76 0.73 -4.16 118.16 117.09 1xfn n LYS 80 Ca -0.01 -0.18 -0.02 0.00 -2.87 0.00 0.00 58.31 55.24 1xfn n LYS 80 Cb 0.46 -1.50 0.08 0.00 -1.84 0.00 0.00 35.03 32.23 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 0.43 0.28 0.14 1.97 4.81 -0.77 0.38 114.58 121.82 1xfn h GLU 81 Ca 0.00 -0.02 -0.29 0.00 -0.13 0.00 0.00 59.36 58.93 1xfn h GLU 81 Cb 0.28 -0.06 0.00 0.00 0.63 0.00 0.00 28.75 29.60 1xfn h GLU 81 CO 0.00 0.18 -1.43 0.78 -0.73 0.00 0.00 179.01 177.81 1xfn h GLY 82 N 0.28 0.34 -0.57 1.92 0.00 -1.72 -3.36 103.07 99.96 1xfn h GLY 82 Ca 0.26 -0.86 0.17 0.00 0.00 0.00 0.00 47.33 46.91 1xfn h GLY 82 CO -0.32 0.75 -0.12 -2.08 0.00 0.00 0.00 176.54 174.77 1xfn h VAL 83 N -0.20 0.22 -0.89 4.60 2.07 -1.66 0.61 116.25 121.00 1xfn h VAL 83 Ca -0.30 -0.01 0.20 0.00 0.82 0.00 0.00 66.70 67.42 1xfn h VAL 83 Cb 1.84 0.19 -0.12 0.00 -1.52 0.00 0.00 31.29 31.68 1xfn h VAL 83 CO 0.10 0.01 0.42 0.00 0.02 0.00 0.00 177.57 178.12 1xfn h ALA 84 N 1.79 1.43 0.10 1.67 0.00 -0.39 -2.10 119.26 121.77 1xfn h ALA 84 Ca 0.41 0.14 -0.01 0.00 0.00 0.00 0.00 54.91 55.46 1xfn h ALA 84 Cb 0.69 0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.58 1xfn h ALA 84 CO -0.79 -0.27 -0.05 0.77 0.00 0.00 0.00 179.25 178.91 1xfn h SER 85 N 0.47 -0.12 0.00 0.00 0.02 -1.50 -3.49 113.55 108.93 1xfn h SER 85 Ca 0.54 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.50 1xfn h SER 85 Cb 0.97 0.03 0.00 0.00 0.14 0.00 0.00 62.40 63.54 1xfn h SER 85 CO -0.48 0.27 0.00 0.61 -1.14 0.00 0.00 176.83 176.09 1xfn n GLY 86 N 1.39 -0.96 3.64 -3.77 0.00 0.12 -5.13 105.19 100.48 1xfn n GLY 86 Ca -0.02 0.22 -0.08 0.00 0.00 0.00 0.00 46.02 46.15 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 -2.00 -0.51 -0.29 1.61 6.03 -0.78 -4.33 114.94 114.67 1xfn s ASN 87 Ca 0.00 0.93 -0.15 0.00 -1.03 0.00 0.00 52.86 52.61 1xfn s ASN 87 Cb 0.00 1.02 0.14 0.00 -3.03 0.00 0.00 41.25 39.37 1xfn s ASN 87 CO 0.00 -0.16 0.86 -0.22 -2.03 0.00 0.00 177.10 175.55 1xfn s LEU 88 N 0.56 -0.74 0.14 3.54 2.96 -1.26 -4.77 118.68 119.12 1xfn s LEU 88 Ca -0.00 1.09 -0.31 0.00 -0.22 0.00 0.00 54.13 54.69 1xfn s LEU 88 Cb -0.05 1.95 -0.08 0.00 0.50 0.00 0.00 46.19 48.52 1xfn s LEU 88 CO -0.09 -0.16 1.35 0.54 -1.32 0.00 0.00 176.35 176.67 1xfn s ASN 89 N 2.02 6.86 0.04 3.68 6.03 -1.26 -4.14 114.94 128.18 1xfn s ASN 89 Ca -0.07 2.34 -0.03 0.00 -1.03 0.00 0.00 52.86 54.07 1xfn s ASN 89 Cb -0.06 -2.59 -0.02 0.00 -3.03 0.00 0.00 41.25 35.54 1xfn s ASN 89 CO -0.17 -0.60 0.03 0.28 -2.03 0.00 0.00 177.10 174.60 1xfn s THR 90 N 0.75 0.15 -0.12 0.54 -1.32 -0.36 -4.98 115.64 110.30 1xfn s THR 90 Ca 0.61 -1.28 -0.01 0.00 -1.21 0.00 0.00 61.69 59.81 1xfn s THR 90 Cb -0.36 -0.94 0.03 0.00 -1.51 0.00 0.00 72.50 69.72 1xfn s THR 90 CO 0.33 -0.70 -0.06 -0.32 -2.21 0.00 0.00 174.62 171.65 1xfn s MET 91 N -2.76 1.39 0.11 7.08 1.75 -1.26 -0.75 119.30 124.88 1xfn s MET 91 Ca -0.04 -0.24 0.05 0.00 -1.25 0.00 0.00 55.69 54.21 1xfn s MET 91 Cb -0.00 -1.57 -0.04 0.00 2.84 0.00 0.00 34.83 36.06 1xfn s MET 91 CO -0.06 -0.29 -0.13 0.12 -0.65 0.00 0.00 175.02 174.02 1xfn s PHE 92 N 1.73 1.28 -0.04 4.11 2.19 -0.36 -4.96 117.98 121.93 1xfn s PHE 92 Ca 0.04 -0.59 0.05 0.00 0.33 0.00 0.00 56.93 56.76 1xfn s PHE 92 Cb -0.13 -0.68 -0.01 0.00 -1.31 0.00 0.00 43.02 40.90 1xfn s PHE 92 CO -0.08 0.09 -0.21 -1.83 1.83 0.00 0.00 175.22 175.03 1xfn s GLU 93 N -2.74 2.01 0.22 10.12 4.04 -1.26 0.71 118.70 131.81 1xfn s GLU 93 Ca 0.08 -0.74 -0.23 0.00 0.04 0.00 0.00 54.97 54.12 1xfn s GLU 93 Cb -0.04 -1.77 0.04 0.00 0.02 0.00 0.00 34.13 32.38 1xfn s GLU 93 CO 0.02 0.34 0.79 -0.47 -1.84 0.00 0.00 175.26 174.09 1xfn s TYR 94 N -0.15 -0.21 -0.05 4.83 6.14 -0.63 -5.00 117.35 122.28 1xfn s TYR 94 Ca -0.01 -0.18 -0.03 0.00 0.64 0.00 0.00 57.07 57.49 1xfn s TYR 94 Cb -0.11 0.67 -0.04 0.00 0.42 0.00 0.00 41.96 42.90 1xfn s TYR 94 CO 0.02 -1.07 0.11 0.99 0.64 0.00 0.00 175.55 176.24 1xfn s THR 95 N -3.70 5.05 -0.33 4.34 2.01 -1.26 -1.17 115.64 120.58 1xfn s THR 95 Ca 0.10 -0.16 -0.08 0.00 0.31 0.00 0.00 61.69 61.87 1xfn s THR 95 Cb -0.04 -3.26 0.02 0.00 0.01 0.00 0.00 72.50 69.23 1xfn s THR 95 CO 0.04 0.46 0.13 -0.36 -0.69 0.00 0.00 174.62 174.19 1xfn s PHE 96 N -1.13 3.21 -0.13 4.92 0.08 0.97 -4.94 117.98 120.95 1xfn s PHE 96 Ca 0.20 -1.07 0.09 0.00 0.12 0.00 0.00 56.93 56.27 1xfn s PHE 96 Cb -0.12 -2.32 0.16 0.00 -0.57 0.00 0.00 43.02 40.17 1xfn s PHE 96 CO 0.11 -0.63 1.10 -0.40 -0.10 0.00 0.00 175.22 175.29 1xfn n ASP 97 N 4.89 2.30 -4.25 1.36 5.68 -1.26 -1.65 116.55 123.63 1xfn n ASP 97 Ca -0.13 -2.45 -0.32 0.00 -0.50 0.00 0.00 54.79 51.39 1xfn n ASP 97 Cb 0.47 -0.20 -0.17 0.00 -1.14 0.00 0.00 41.12 40.08 1xfn n ASP 97 CO 0.00 0.00 0.00 -0.47 -1.33 0.00 0.00 177.20 175.40 1xfn s TYR 98 N -1.77 2.55 0.00 2.11 6.14 -1.26 -4.56 117.35 120.56 1xfn s TYR 98 Ca 0.16 -0.91 0.00 0.00 0.64 0.00 0.00 57.07 56.96 1xfn s TYR 98 Cb 0.13 -1.69 0.00 0.00 0.42 0.00 0.00 41.96 40.82 1xfn s TYR 98 CO 0.03 -0.33 0.00 1.04 0.64 0.00 0.00 175.55 176.92 1xfn n GLN 99 N 3.34 0.00 -4.25 4.97 1.13 -1.26 -4.84 117.38 116.47 1xfn n GLN 99 Ca -0.18 0.00 -0.34 0.00 -1.94 0.00 0.00 57.00 54.53 1xfn n GLN 99 Cb 0.53 -0.08 -0.08 0.00 0.11 0.00 0.00 30.24 30.72 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 0.00 3.01 0.39 -1.09 1.75 -1.26 -5.09 119.30 117.00 1xfn s MET 100 Ca 0.00 -0.43 -0.27 0.00 -1.25 0.00 0.00 55.69 53.73 1xfn s MET 100 Cb 0.00 -2.82 -0.10 0.00 2.84 0.00 0.00 34.83 34.75 1xfn s MET 100 CO 0.00 0.68 1.40 -0.08 -0.65 0.00 0.00 175.02 176.37 1xfn s THR 101 N -1.00 2.31 -0.82 10.11 -1.32 -1.26 -4.09 115.64 119.56 1xfn s THR 101 Ca 0.17 0.30 -0.10 0.00 -1.21 0.00 0.00 61.69 60.85 1xfn s THR 101 Cb -0.12 -3.19 -0.27 0.00 -1.51 0.00 0.00 72.50 67.42 1xfn s THR 101 CO 0.06 0.06 1.83 -2.65 -2.21 0.00 0.00 174.62 171.72 1xfn n PRO 102 N 0.35 0.00 -4.26 7.08 -0.02 -1.23 -4.74 135.00 132.17 1xfn n PRO 102 Ca 0.02 0.00 -0.32 0.00 -2.02 0.00 0.00 63.50 61.18 1xfn n PRO 102 Cb 0.41 -0.88 -0.09 0.00 -0.02 0.00 0.00 33.50 32.92 1xfn n PRO 102 CO 0.00 0.00 0.00 -0.08 1.98 0.00 0.00 175.50 177.40 1xfn s THR 103 N 0.96 3.99 -0.21 3.45 -1.32 -0.66 -4.90 115.64 116.96 1xfn s THR 103 Ca 1.09 -0.79 -0.06 0.00 -1.21 0.00 0.00 61.69 60.72 1xfn s THR 103 Cb -0.75 -2.82 -0.03 0.00 -1.51 0.00 0.00 72.50 67.40 1xfn s THR 103 CO 0.46 0.28 0.04 -0.75 -2.21 0.00 0.00 174.62 172.44 1xfn s LYS 104 N -1.81 3.73 0.35 7.08 2.20 -1.26 -0.02 119.74 130.01 1xfn s LYS 104 Ca 0.21 -0.46 0.08 0.00 -0.36 0.00 0.00 55.97 55.45 1xfn s LYS 104 Cb -0.11 -3.18 -0.07 0.00 -1.51 0.00 0.00 37.83 32.96 1xfn s LYS 104 CO 0.13 0.04 -0.06 0.14 -0.36 0.00 0.00 175.35 175.23 1xfn s VAL 105 N 0.98 2.06 -0.18 4.02 -7.23 -0.32 -3.67 120.40 116.07 1xfn s VAL 105 Ca 0.03 -2.14 0.01 0.00 -1.81 0.00 0.00 61.98 58.06 1xfn s VAL 105 Cb -0.14 -2.70 0.01 0.00 0.56 0.00 0.00 36.38 34.11 1xfn s VAL 105 CO 0.02 -0.17 -0.18 -0.75 -0.31 0.00 0.00 175.10 173.72 1xfn s LYS 106 N -3.66 3.07 -0.45 4.82 2.20 0.17 -1.61 119.74 124.28 1xfn s LYS 106 Ca 0.33 -0.80 -0.11 0.00 -0.36 0.00 0.00 55.97 55.02 1xfn s LYS 106 Cb 0.04 -2.60 0.09 0.00 -1.51 0.00 0.00 37.83 33.85 1xfn s LYS 106 CO 0.16 -0.15 0.33 0.08 -0.36 0.00 0.00 175.35 175.41 1xfn s VAL 107 N 1.18 4.54 -0.46 4.02 1.01 0.22 -3.12 120.40 127.79 1xfn s VAL 107 Ca 0.02 -1.41 -0.10 0.00 0.00 0.00 0.00 61.98 60.48 1xfn s VAL 107 Cb -0.14 -3.82 0.10 0.00 0.00 0.00 0.00 36.38 32.53 1xfn s VAL 107 CO -0.08 -0.61 0.33 -2.28 0.00 0.00 0.00 175.10 172.46 1xfn s HIS 108 N 1.48 3.36 0.08 5.22 2.46 -0.43 -1.22 115.29 126.23 1xfn s HIS 108 Ca 0.04 -1.62 0.03 0.00 0.47 0.00 0.00 55.06 53.98 1xfn s HIS 108 Cb -0.25 -3.31 -0.04 0.00 -0.13 0.00 0.00 32.58 28.85 1xfn s HIS 108 CO 0.03 -0.93 0.08 0.00 -2.47 0.00 0.00 174.74 171.44 1xfn s MET 109 N 1.43 2.89 -0.03 2.88 0.23 0.08 0.08 119.30 126.86 1xfn s MET 109 Ca 0.04 -0.68 -0.10 0.00 -1.03 0.00 0.00 55.69 53.93 1xfn s MET 109 Cb -0.25 -2.73 0.01 0.00 -1.53 0.00 0.00 34.83 30.33 1xfn s MET 109 CO 0.01 0.57 0.21 0.15 -2.03 0.00 0.00 175.02 173.94 1xfn s LYS 110 N -2.36 0.48 0.06 3.16 1.02 -0.49 -1.23 119.74 120.39 1xfn s LYS 110 Ca 0.29 -0.14 -0.22 0.00 0.02 0.00 0.00 55.97 55.92 1xfn s LYS 110 Cb -0.12 0.21 -0.06 0.00 -0.52 0.00 0.00 37.83 37.33 1xfn s LYS 110 CO 0.22 -0.11 0.66 0.21 -0.92 0.00 0.00 175.35 175.40 1xfn s LYS 111 N -0.95 4.37 0.21 1.68 2.36 -1.26 0.94 119.74 127.08 1xfn s LYS 111 Ca -0.10 0.89 0.05 0.00 -2.55 0.00 0.00 55.97 54.25 1xfn s LYS 111 Cb -0.05 -3.30 -0.02 0.00 -1.05 0.00 0.00 37.83 33.41 1xfn s LYS 111 CO 0.02 0.48 0.18 0.00 1.55 0.00 0.00 175.35 177.58 1xfn n ALA 112 N 2.19 0.43 -1.61 3.13 0.00 -0.90 -4.87 120.51 118.88 1xfn n ALA 112 Ca -0.07 -1.22 0.00 0.00 0.00 0.00 0.00 53.44 52.15 1xfn n ALA 112 Cb 0.50 0.99 0.00 0.00 0.00 0.00 0.00 19.45 20.94 1xfn n ALA 112 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 1xfn n LEU 113 N 0.00 0.00 -4.21 0.00 7.94 -1.26 -3.57 117.00 115.90 1xfn n LEU 113 Ca 0.05 0.00 -0.36 0.00 -1.11 0.00 0.00 56.01 54.58 1xfn n LEU 113 Cb 0.38 0.00 -0.05 0.00 0.53 0.00 0.00 43.42 44.28 1xfn n LEU 113 CO 0.20 0.00 -0.09 -1.54 -1.11 0.00 0.00 177.39 174.84 1xfn n SER 114 N 0.00 -2.41 0.00 1.96 3.41 -1.26 -0.34 113.62 114.98 1xfn n SER 114 Ca 0.00 -0.98 0.00 0.00 -0.26 0.00 0.00 58.87 57.63 1xfn n SER 114 Cb 0.00 -2.04 0.00 0.00 -0.26 0.00 0.00 64.21 61.91 1xfn n SER 114 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1xfn n GLY 115 N -1.13 1.18 2.51 5.00 0.00 -1.26 -4.80 105.19 106.68 1xfn n GLY 115 Ca 0.09 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 46.09 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 0.00 -6.85 -2.71 1.61 -0.08 0.54 -5.07 116.55 103.99 1xfn n ASP 116 Ca 0.00 0.98 0.00 0.00 -1.51 0.00 0.00 54.79 54.26 1xfn n ASP 116 Cb 0.00 -4.52 0.01 0.00 2.34 0.00 0.00 41.12 38.95 1xfn n ASP 116 CO 0.00 0.00 0.00 -1.54 0.12 0.00 0.00 177.20 175.78 1xfn n SER 117 N 0.34 -0.91 -4.35 1.67 3.41 -1.17 -4.59 113.62 108.02 1xfn n SER 117 Ca 0.02 -1.32 -0.28 0.00 -0.26 0.00 0.00 58.87 57.03 1xfn n SER 117 Cb 0.09 1.44 -0.14 0.00 -0.26 0.00 0.00 64.21 65.35 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 -2.80 2.20 -0.46 7.33 1.51 0.24 -2.12 117.35 123.25 1xfn s TYR 118 Ca 0.18 -0.39 -0.13 0.00 -1.01 0.00 0.00 57.07 55.71 1xfn s TYR 118 Cb -0.01 -1.25 0.08 0.00 -0.11 0.00 0.00 41.96 40.67 1xfn s TYR 118 CO 0.01 0.23 0.36 -1.58 -1.11 0.00 0.00 175.55 173.46 1xfn s TRP 119 N -0.96 3.29 -0.18 2.71 0.52 0.27 -0.97 118.94 123.62 1xfn s TRP 119 Ca 0.12 -1.22 -0.09 0.00 0.02 0.00 0.00 56.10 54.93 1xfn s TRP 119 Cb -0.10 -3.19 -0.05 0.00 -1.15 0.00 0.00 33.47 28.98 1xfn s TRP 119 CO 0.04 -0.85 0.12 0.54 0.02 0.00 0.00 176.95 176.82 1xfn s VAL 120 N 1.55 5.35 -0.33 4.03 0.11 0.44 -1.39 120.40 130.15 1xfn s VAL 120 Ca 0.04 0.16 -0.10 0.00 -2.93 0.00 0.00 61.98 59.15 1xfn s VAL 120 Cb -0.25 -3.41 0.01 0.00 -1.53 0.00 0.00 36.38 31.20 1xfn s VAL 120 CO 0.04 0.49 0.16 -0.36 -3.33 0.00 0.00 175.10 172.10 1xfn s PHE 121 N 0.02 3.20 -0.37 1.54 0.40 0.11 0.18 117.98 123.06 1xfn s PHE 121 Ca 0.09 -0.74 -0.03 0.00 -0.60 0.00 0.00 56.93 55.65 1xfn s PHE 121 Cb -0.11 -2.37 0.08 0.00 0.51 0.00 0.00 43.02 41.13 1xfn s PHE 121 CO -0.00 -0.53 0.13 0.08 0.70 0.00 0.00 175.22 175.60 1xfn s VAL 122 N 1.58 3.27 0.07 -0.44 1.01 0.55 -1.32 120.40 125.11 1xfn s VAL 122 Ca 0.04 -1.71 -0.05 0.00 0.00 0.00 0.00 61.98 60.25 1xfn s VAL 122 Cb -0.18 -3.07 -0.02 0.00 0.00 0.00 0.00 36.38 33.11 1xfn s VAL 122 CO 0.06 -0.44 0.08 -1.59 0.00 0.00 0.00 175.10 173.21 1xfn s LYS 123 N 1.21 0.71 -0.47 2.72 0.00 -1.18 -4.09 119.74 118.64 1xfn s LYS 123 Ca 0.03 -1.05 -0.28 0.00 0.00 0.00 0.00 55.97 54.67 1xfn s LYS 123 Cb -0.21 0.27 -0.02 0.00 0.00 0.00 0.00 37.83 37.87 1xfn s LYS 123 CO -0.02 -0.18 1.79 1.03 0.00 0.00 0.00 175.35 177.96 1xfn s ARG 124 N -3.74 3.03 0.00 1.78 0.52 -1.26 0.43 118.95 119.71 1xfn s ARG 124 Ca 0.05 1.00 0.00 0.00 -0.52 0.00 0.00 55.73 56.26 1xfn s ARG 124 Cb 0.06 -4.27 0.00 0.00 0.52 0.00 0.00 34.95 31.26 1xfn s ARG 124 CO -0.10 -2.23 0.00 0.28 0.02 0.00 0.00 175.30 173.27