#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 -0.83 0.30 1.47 0.00 -1.26 -5.10 121.76 116.34 1xfn s ALA 27 Ca 0.00 0.60 0.00 0.00 0.00 0.00 0.00 51.96 52.56 1xfn s ALA 27 Cb 0.00 -1.61 0.00 0.00 0.00 0.00 0.00 23.12 21.51 1xfn s ALA 27 CO 0.00 -1.31 0.00 1.19 0.00 0.00 0.00 175.76 175.64 1xfn n PHE 28 N 5.35 -2.45 -3.74 0.00 3.72 -1.26 -4.93 117.46 114.14 1xfn n PHE 28 Ca -0.04 1.31 -0.36 0.00 -0.05 0.00 0.00 57.45 58.31 1xfn n PHE 28 Cb 0.50 -2.37 -0.11 0.00 -0.94 0.00 0.00 39.48 36.56 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 -3.16 1.90 -0.34 1.37 0.00 -1.19 -4.60 107.32 101.30 1xfn s GLY 29 Ca 0.00 -0.97 0.01 0.00 0.00 0.00 0.00 44.72 43.75 1xfn s GLY 29 CO 0.00 0.42 0.06 0.00 0.00 0.00 0.00 173.10 173.58 1xfn s ALA 30 N 1.23 2.90 -0.30 3.20 0.00 -1.25 -0.90 121.76 126.64 1xfn s ALA 30 Ca 0.06 -2.23 -0.07 0.00 0.00 0.00 0.00 51.96 49.72 1xfn s ALA 30 Cb -0.14 -2.03 0.01 0.00 0.00 0.00 0.00 23.12 20.96 1xfn s ALA 30 CO 0.05 -1.55 0.08 0.42 0.00 0.00 0.00 175.76 174.76 1xfn s ILE 31 N 1.08 3.91 -0.34 0.00 1.01 0.04 -2.95 121.20 123.95 1xfn s ILE 31 Ca 0.03 -0.75 -0.12 0.00 0.00 0.00 0.00 60.65 59.81 1xfn s ILE 31 Cb -0.20 -3.03 -0.01 0.00 0.01 0.00 0.00 42.46 39.22 1xfn s ILE 31 CO -0.05 0.06 0.22 -1.58 0.00 0.00 0.00 174.94 173.59 1xfn s GLN 32 N 1.48 3.34 0.16 2.79 0.74 -0.28 -0.13 119.66 127.75 1xfn s GLN 32 Ca 0.02 -0.75 0.05 0.00 0.05 0.00 0.00 55.36 54.73 1xfn s GLN 32 Cb -0.17 -3.76 -0.05 0.00 1.10 0.00 0.00 33.01 30.13 1xfn s GLN 32 CO 0.02 -0.50 -0.09 -0.48 -0.55 0.00 0.00 175.29 173.69 1xfn s LEU 33 N 1.68 2.50 0.42 3.68 2.34 -0.86 -0.60 118.68 127.84 1xfn s LEU 33 Ca 0.05 -1.03 0.08 0.00 0.06 0.00 0.00 54.13 53.29 1xfn s LEU 33 Cb -0.18 -0.36 -0.01 0.00 -0.56 0.00 0.00 46.19 45.09 1xfn s LEU 33 CO 0.09 -0.34 0.47 1.51 -1.06 0.00 0.00 176.35 177.02 1xfn s ASP 34 N -3.19 5.36 0.62 1.48 -4.77 -0.87 -0.19 116.67 115.11 1xfn s ASP 34 Ca 0.18 -0.58 0.30 0.00 -3.30 0.00 0.00 52.55 49.15 1xfn s ASP 34 Cb 0.03 -0.63 1.62 0.00 -1.09 0.00 0.00 42.92 42.85 1xfn s ASP 34 CO 0.02 -0.70 1.99 1.23 0.70 0.00 0.00 175.17 178.40 1xfn h GLY 35 N 0.84 0.00 1.15 2.12 0.00 -1.93 0.53 103.07 105.78 1xfn h GLY 35 Ca -0.41 0.00 -0.32 0.00 0.00 0.00 0.00 47.33 46.60 1xfn h GLY 35 CO 0.51 0.00 -1.59 -0.55 0.00 0.00 0.00 176.54 174.91 1xfn h ASP 36 N 0.00 0.50 0.00 0.19 3.32 -1.95 -3.48 116.42 115.00 1xfn h ASP 36 Ca 0.10 -0.69 0.00 0.00 0.02 0.00 0.00 57.03 56.46 1xfn h ASP 36 Cb 0.76 -0.16 0.00 0.00 0.22 0.00 0.00 39.33 40.15 1xfn h ASP 36 CO -0.00 1.57 0.00 0.61 -1.72 0.00 0.00 179.24 179.70 1xfn n GLY 37 N 1.73 0.47 3.70 2.75 0.00 0.18 -4.96 105.19 109.06 1xfn n GLY 37 Ca -0.19 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.41 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 -1.10 6.89 0.43 1.61 0.01 -1.26 0.17 114.94 121.68 1xfn s ASN 38 Ca 0.00 2.13 -0.18 0.00 -0.71 0.00 0.00 52.86 54.10 1xfn s ASN 38 Cb 0.00 -2.57 -0.10 0.00 0.41 0.00 0.00 41.25 38.99 1xfn s ASN 38 CO 0.00 -0.65 0.91 -0.63 -1.51 0.00 0.00 177.10 175.21 1xfn s ILE 39 N 1.84 4.50 0.05 0.60 1.01 0.86 -2.05 121.20 128.02 1xfn s ILE 39 Ca 0.63 1.26 0.00 0.00 0.00 0.00 0.00 60.65 62.54 1xfn s ILE 39 Cb -0.32 -3.64 0.00 0.00 0.01 0.00 0.00 42.46 38.51 1xfn s ILE 39 CO 0.28 -0.39 0.00 0.18 0.00 0.00 0.00 174.94 175.00 1xfn n LEU 40 N -0.85 0.12 -4.50 2.97 4.77 0.23 -3.35 117.00 116.39 1xfn n LEU 40 Ca 0.06 0.08 -0.33 0.00 -0.03 0.00 0.00 56.01 55.79 1xfn n LEU 40 Cb 0.54 0.01 -0.13 0.00 -2.33 0.00 0.00 43.42 41.51 1xfn n LEU 40 CO 0.41 -0.57 -0.42 -1.10 -1.33 0.00 0.00 177.39 174.37 1xfn s GLN 41 N -1.25 2.74 0.00 3.23 -0.21 -1.23 -4.50 119.66 118.44 1xfn s GLN 41 Ca 0.00 -0.63 0.02 0.00 0.02 0.00 0.00 55.36 54.76 1xfn s GLN 41 Cb 0.00 -2.51 0.00 0.00 1.00 0.00 0.00 33.01 31.51 1xfn s GLN 41 CO 0.00 0.57 0.36 0.66 -2.12 0.00 0.00 175.29 174.77 1xfn n TYR 42 N 2.47 0.00 -1.24 0.91 0.53 -1.17 -1.13 117.16 117.53 1xfn n TYR 42 Ca -0.18 0.00 0.16 0.00 -1.02 0.00 0.00 57.90 56.87 1xfn n TYR 42 Cb 0.53 0.00 -0.05 0.00 -1.03 0.00 0.00 39.34 38.78 1xfn n TYR 42 CO 0.00 0.00 0.00 -1.71 -1.02 0.00 0.00 176.86 174.13 1xfn n ASN 43 N -0.36 -7.42 -0.26 7.72 5.15 -1.15 -3.55 115.26 115.39 1xfn n ASN 43 Ca 0.01 0.77 0.02 0.00 -0.60 0.00 0.00 54.58 54.78 1xfn n ASN 43 Cb 0.04 -3.93 0.05 0.00 -0.53 0.00 0.00 39.78 35.41 1xfn n ASN 43 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1xfn n ALA 44 N -2.89 2.51 -0.05 5.20 0.00 -1.26 -4.14 120.51 119.88 1xfn n ALA 44 Ca -0.02 -0.20 -0.04 0.00 0.00 0.00 0.00 53.44 53.19 1xfn n ALA 44 Cb 0.57 -0.99 -0.01 0.00 0.00 0.00 0.00 19.45 19.02 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 -0.15 0.34 -0.24 0.00 0.00 -1.26 -4.08 120.51 115.12 1xfn n ALA 45 Ca 0.04 -0.38 -0.02 0.00 0.00 0.00 0.00 53.44 53.08 1xfn n ALA 45 Cb 0.13 0.01 0.09 0.00 0.00 0.00 0.00 19.45 19.68 1xfn n ALA 45 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 1xfn h GLU 46 N -0.62 0.71 0.00 0.00 4.39 -1.71 -0.27 114.58 117.08 1xfn h GLU 46 Ca 0.00 -0.04 0.00 0.00 0.34 0.00 0.00 59.36 59.66 1xfn h GLU 46 Cb 0.39 -0.16 0.00 0.00 -0.10 0.00 0.00 28.75 28.88 1xfn h GLU 46 CO 0.00 0.47 0.00 0.41 -1.16 0.00 0.00 179.01 178.73 1xfn n GLY 47 N -1.29 -0.94 0.13 -3.84 0.00 -1.20 0.07 105.19 98.12 1xfn n GLY 47 Ca 0.08 -0.04 -0.21 0.00 0.00 0.00 0.00 46.02 45.85 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 -1.51 2.01 -0.05 1.61 -0.08 -0.19 -4.01 116.55 114.33 1xfn n ASP 48 Ca 0.03 0.04 -0.20 0.00 -1.51 0.00 0.00 54.79 53.15 1xfn n ASP 48 Cb 0.15 -0.60 -0.13 0.00 2.34 0.00 0.00 41.12 42.88 1xfn n ASP 48 CO 0.00 0.00 0.00 0.16 0.12 0.00 0.00 177.20 177.48 1xfn h ILE 49 N -0.17 1.18 0.00 5.18 3.07 -1.11 -3.43 117.51 122.22 1xfn h ILE 49 Ca -0.55 -2.31 -0.33 0.00 1.55 0.00 0.00 64.86 63.23 1xfn h ILE 49 Cb 1.86 2.70 -0.05 0.00 -0.27 0.00 0.00 36.82 41.06 1xfn h ILE 49 CO -0.10 0.54 -2.10 0.35 -1.05 0.00 0.00 178.15 175.78 1xfn n THR 50 N -4.28 1.08 0.00 0.16 -2.24 0.40 -5.10 114.28 104.31 1xfn n THR 50 Ca -0.24 -0.29 0.00 0.00 -2.27 0.00 0.00 64.05 61.26 1xfn n THR 50 Cb 0.72 -1.73 0.00 0.00 -2.10 0.00 0.00 70.33 67.22 1xfn n THR 50 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1xfn n GLY 51 N 1.82 1.01 1.97 3.38 0.00 0.11 -4.97 105.19 108.51 1xfn n GLY 51 Ca -0.39 -1.93 -0.02 0.00 0.00 0.00 0.00 46.02 43.68 1xfn n GLY 51 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xfn n ARG 52 N -1.05 -1.94 -2.16 1.61 3.00 -1.26 -3.23 116.66 111.63 1xfn n ARG 52 Ca 0.00 1.75 -0.36 0.00 -0.01 0.00 0.00 57.85 59.23 1xfn n ARG 52 Cb 0.00 -2.75 0.01 0.00 0.00 0.00 0.00 32.46 29.72 1xfn n ARG 52 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.63 177.12 1xfn s ASP 53 N -0.31 5.59 0.49 0.55 1.01 -1.26 -3.71 116.67 119.03 1xfn s ASP 53 Ca -0.12 2.28 0.25 0.00 0.71 0.00 0.00 52.55 55.67 1xfn s ASP 53 Cb 0.01 -2.59 1.31 0.00 1.01 0.00 0.00 42.92 42.66 1xfn s ASP 53 CO 0.34 -1.31 1.91 1.55 0.21 0.00 0.00 175.17 177.87 1xfn h PRO 54 N 1.22 0.15 0.00 8.23 0.13 -1.85 0.16 132.00 140.04 1xfn h PRO 54 Ca -0.50 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.62 1xfn h PRO 54 Cb 1.27 -0.03 0.00 0.00 0.13 0.00 0.00 31.00 32.37 1xfn h PRO 54 CO 0.57 0.10 0.00 0.87 -0.23 0.00 0.00 178.00 179.31 1xfn h LYS 55 N 0.15 0.00 0.00 0.86 1.57 -1.91 -3.12 116.57 114.12 1xfn h LYS 55 Ca 0.39 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.17 1xfn h LYS 55 Cb 1.31 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.62 1xfn h LYS 55 CO -0.06 0.00 -1.08 1.04 -0.57 0.00 0.00 179.45 178.77 1xfn n GLN 56 N -2.95 0.28 -0.41 3.15 1.13 0.54 -4.22 117.38 114.90 1xfn n GLN 56 Ca 0.01 -0.02 0.08 0.00 -1.94 0.00 0.00 57.00 55.14 1xfn n GLN 56 Cb 0.32 -1.58 0.25 0.00 0.11 0.00 0.00 30.24 29.34 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 -1.94 2.15 -3.18 5.09 0.24 -1.18 -4.94 118.33 114.57 1xfn n VAL 57 Ca 0.02 -1.80 -0.39 0.00 -2.04 0.00 0.00 64.34 60.13 1xfn n VAL 57 Cb 0.43 -0.18 -0.06 0.00 -1.47 0.00 0.00 33.84 32.57 1xfn n VAL 57 CO 0.00 0.00 0.00 0.27 -2.14 0.00 0.00 176.83 174.96 1xfn s ILE 58 N -2.64 4.61 -0.00 1.34 -4.36 -1.25 -3.05 121.20 115.85 1xfn s ILE 58 Ca 0.40 1.38 0.00 0.00 -0.26 0.00 0.00 60.65 62.17 1xfn s ILE 58 Cb 0.32 -3.98 0.00 0.00 1.25 0.00 0.00 42.46 40.05 1xfn s ILE 58 CO 0.09 0.54 0.00 0.61 0.24 0.00 0.00 174.94 176.42 1xfn n GLY 59 N 1.66 0.30 3.42 6.27 0.00 -1.21 -4.94 105.19 110.67 1xfn n GLY 59 Ca -0.09 -0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.60 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 -0.84 2.82 -0.34 1.61 1.02 -1.17 -4.93 119.74 117.91 1xfn s LYS 60 Ca 0.00 -0.71 -0.28 0.00 0.02 0.00 0.00 55.97 55.00 1xfn s LYS 60 Cb 0.00 -2.45 0.02 0.00 -0.52 0.00 0.00 37.83 34.88 1xfn s LYS 60 CO 0.00 0.46 1.01 1.21 -0.92 0.00 0.00 175.35 177.11 1xfn s ASN 61 N -0.29 6.83 0.35 2.83 3.84 -1.25 -0.10 114.94 127.15 1xfn s ASN 61 Ca 0.02 0.88 0.12 0.00 0.21 0.00 0.00 52.86 54.09 1xfn s ASN 61 Cb -0.13 -2.51 0.92 0.00 -0.55 0.00 0.00 41.25 38.98 1xfn s ASN 61 CO 0.03 -0.86 1.79 0.15 -2.79 0.00 0.00 177.10 175.42 1xfn h PHE 62 N 8.23 0.84 -0.34 0.43 -0.00 -0.62 0.70 116.94 126.18 1xfn h PHE 62 Ca -0.22 0.03 0.00 0.00 -0.00 0.00 0.00 57.97 57.78 1xfn h PHE 62 Cb 1.07 -0.25 0.00 0.00 -0.00 0.00 0.00 35.95 36.77 1xfn h PHE 62 CO 0.83 0.16 0.00 1.19 -0.00 0.00 0.00 178.31 180.50 1xfn n PHE 63 N -4.68 0.82 0.00 0.41 3.01 -1.25 -2.16 117.46 113.61 1xfn n PHE 63 Ca 0.23 -0.32 0.00 0.00 1.01 0.00 0.00 57.45 58.37 1xfn n PHE 63 Cb 0.69 -0.16 0.00 0.00 -0.01 0.00 0.00 39.48 39.99 1xfn n PHE 63 CO 0.00 0.00 0.00 1.17 1.01 0.00 0.00 176.76 178.94 1xfn n LYS 64 N 0.48 0.00 0.15 -1.08 0.00 -0.35 -4.45 118.16 112.90 1xfn n LYS 64 Ca 0.14 0.00 0.08 0.00 0.00 0.00 0.00 58.31 58.53 1xfn n LYS 64 Cb 0.54 -0.02 0.06 0.00 0.00 0.00 0.00 35.03 35.61 1xfn n LYS 64 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.40 176.96 1xfn h ASP 65 N 0.00 0.00 0.00 3.14 3.32 0.15 -3.40 116.42 119.64 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 0.19 -0.10 0.55 -1.72 0.00 0.00 179.24 178.15 1xfn n VAL 66 N -2.99 0.00 -3.01 -1.35 3.14 -1.24 -5.00 118.33 107.87 1xfn n VAL 66 Ca 0.01 0.00 0.03 0.00 -2.96 0.00 0.00 64.34 61.42 1xfn n VAL 66 Cb 0.62 0.42 0.00 0.00 -1.06 0.00 0.00 33.84 33.82 1xfn n VAL 66 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1xfn s ALA 67 N 0.00 -3.76 -0.45 1.55 0.00 -0.92 -4.98 121.76 113.21 1xfn s ALA 67 Ca 0.00 1.12 0.23 0.00 0.00 0.00 0.00 51.96 53.31 1xfn s ALA 67 Cb 0.00 -2.86 0.33 0.00 0.00 0.00 0.00 23.12 20.59 1xfn s ALA 67 CO 0.00 -2.24 1.48 -1.00 0.00 0.00 0.00 175.76 173.99 1xfn h PRO 68 N 6.58 0.00 0.00 0.00 0.14 -1.79 -3.21 132.00 133.72 1xfn h PRO 68 Ca -0.04 0.00 0.00 0.00 0.14 0.00 0.00 66.00 66.10 1xfn h PRO 68 Cb 1.20 0.00 0.00 0.00 0.14 0.00 0.00 31.00 32.34 1xfn h PRO 68 CO -0.03 0.00 -0.42 0.00 0.14 0.00 0.00 178.00 177.69 1xfn h THR 70 N 0.00 1.16 -2.59 0.00 1.03 -1.91 -3.42 112.91 107.17 1xfn h THR 70 Ca 0.00 -2.74 -0.58 0.00 -0.01 0.00 0.00 66.41 63.09 1xfn h THR 70 Cb 0.60 2.54 -0.02 0.00 -1.07 0.00 0.00 68.15 70.20 1xfn h THR 70 CO 0.00 0.66 1.29 -0.62 -0.01 0.00 0.00 175.52 176.84 1xfn s ASP 71 N -6.43 5.88 -0.12 0.00 -1.08 -1.24 -3.87 116.67 109.82 1xfn s ASP 71 Ca 0.01 1.42 -0.30 0.00 -0.52 0.00 0.00 52.55 53.15 1xfn s ASP 71 Cb 0.09 -2.52 0.10 0.00 -1.46 0.00 0.00 42.92 39.12 1xfn s ASP 71 CO 0.79 -1.70 0.83 -0.55 0.52 0.00 0.00 175.17 175.07 1xfn s SER 72 N 6.20 -0.53 0.65 -0.34 0.15 -1.26 -4.92 113.70 113.64 1xfn s SER 72 Ca 0.82 0.63 0.40 0.00 0.70 0.00 0.00 55.95 58.50 1xfn s SER 72 Cb -0.24 0.51 2.24 0.00 -1.71 0.00 0.00 66.02 66.82 1xfn s SER 72 CO 0.34 -0.45 2.33 1.55 1.20 0.00 0.00 173.24 178.20 1xfn h PRO 73 N 2.98 0.00 0.00 5.44 0.13 -1.94 0.27 132.00 138.89 1xfn h PRO 73 Ca -0.23 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 64.85 1xfn h PRO 73 Cb 1.15 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.27 1xfn h PRO 73 CO 0.32 0.00 -1.39 -0.85 -0.23 0.00 0.00 178.00 175.85 1xfn n GLU 74 N -3.31 0.63 0.00 0.86 0.28 -1.26 -3.61 120.64 114.23 1xfn n GLU 74 Ca -0.03 0.06 0.00 0.00 -0.16 0.00 0.00 57.16 57.03 1xfn n GLU 74 Cb 0.08 -1.73 0.00 0.00 1.43 0.00 0.00 31.44 31.22 1xfn n GLU 74 CO 0.00 0.00 0.00 0.34 -0.16 0.00 0.00 177.13 177.31 1xfn n PHE 75 N -2.62 0.00 -0.31 -1.84 -0.00 -0.69 -4.28 117.46 107.72 1xfn n PHE 75 Ca -0.04 0.00 0.01 0.00 -0.00 0.00 0.00 57.45 57.42 1xfn n PHE 75 Cb 0.64 0.00 0.20 0.00 -0.00 0.00 0.00 39.48 40.32 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 1.10 -0.99 -5.13 5.03 -0.67 0.31 116.97 116.63 1xfn h TYR 76 Ca 0.00 0.03 0.05 0.00 2.58 0.00 0.00 58.73 61.39 1xfn h TYR 76 Cb 0.00 -0.37 -0.06 0.00 1.55 0.00 0.00 36.73 37.85 1xfn h TYR 76 CO 0.00 0.64 0.64 0.78 -1.32 0.00 0.00 178.16 178.90 1xfn h GLY 77 N 1.14 1.47 1.21 1.82 0.00 -1.05 0.81 103.07 108.47 1xfn h GLY 77 Ca 0.36 -0.48 -0.05 0.00 0.00 0.00 0.00 47.33 47.16 1xfn h GLY 77 CO -0.11 0.38 -0.94 0.50 0.00 0.00 0.00 176.54 176.37 1xfn h LYS 78 N 1.20 0.00 -0.03 4.80 1.57 -1.41 -0.73 116.57 121.97 1xfn h LYS 78 Ca 0.41 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 59.19 1xfn h LYS 78 Cb 0.08 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.39 1xfn h LYS 78 CO -0.15 0.12 0.02 0.35 -0.57 0.00 0.00 179.45 179.22 1xfn h PHE 79 N 0.00 0.04 0.00 -1.35 3.57 0.04 -2.85 116.94 116.40 1xfn h PHE 79 Ca -0.04 -0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.45 1xfn h PHE 79 Cb 1.19 -0.01 -0.00 0.00 2.79 0.00 0.00 35.95 39.91 1xfn h PHE 79 CO 0.00 0.14 -0.01 0.87 -2.23 0.00 0.00 178.31 177.07 1xfn h LYS 80 N -0.06 0.00 -0.76 1.11 1.79 -0.86 -2.75 116.57 115.03 1xfn h LYS 80 Ca 0.01 0.00 0.07 0.00 -2.18 0.00 0.00 60.65 58.55 1xfn h LYS 80 Cb 0.11 0.00 -0.05 0.00 -1.58 0.00 0.00 32.23 30.71 1xfn h LYS 80 CO -0.00 0.01 0.50 1.49 -1.08 0.00 0.00 179.45 180.37 1xfn h GLU 81 N 0.00 0.78 0.03 3.15 4.81 -0.88 -0.31 114.58 122.16 1xfn h GLU 81 Ca -0.00 -0.05 -0.32 0.00 -0.13 0.00 0.00 59.36 58.87 1xfn h GLU 81 Cb 0.73 -0.18 -0.04 0.00 0.63 0.00 0.00 28.75 29.89 1xfn h GLU 81 CO 0.00 0.51 -1.83 0.41 -0.73 0.00 0.00 179.01 177.37 1xfn n GLY 82 N -1.44 -0.88 0.19 1.92 0.00 -1.12 -3.20 105.19 100.66 1xfn n GLY 82 Ca 0.11 -0.12 -0.15 0.00 0.00 0.00 0.00 46.02 45.87 1xfn n GLY 82 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1xfn h VAL 83 N 0.02 0.69 0.25 1.61 2.07 -1.10 0.15 116.25 119.94 1xfn h VAL 83 Ca -0.34 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.18 1xfn h VAL 83 Cb 2.03 0.69 -0.04 0.00 -1.52 0.00 0.00 31.29 32.46 1xfn h VAL 83 CO 0.08 0.00 -0.50 0.00 0.02 0.00 0.00 177.57 177.17 1xfn h ALA 84 N 0.29 -0.99 0.00 1.67 0.00 -1.28 -3.42 119.26 115.52 1xfn h ALA 84 Ca -0.04 -0.13 -0.08 0.00 0.00 0.00 0.00 54.91 54.66 1xfn h ALA 84 Cb 0.32 0.80 -0.08 0.00 0.00 0.00 0.00 17.79 18.83 1xfn h ALA 84 CO 0.06 -1.12 -0.17 -1.13 0.00 0.00 0.00 179.25 176.89 1xfn n SER 85 N -5.51 -0.59 -0.00 0.00 3.41 -1.23 -4.98 113.62 104.71 1xfn n SER 85 Ca -0.09 -1.24 0.04 0.00 -0.26 0.00 0.00 58.87 57.32 1xfn n SER 85 Cb 0.42 0.18 -0.05 0.00 -0.26 0.00 0.00 64.21 64.50 1xfn n SER 85 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1xfn n GLY 86 N 0.00 0.08 1.71 5.00 0.00 -0.51 -5.02 105.19 106.46 1xfn n GLY 86 Ca -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 46.02 45.59 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 -1.26 -8.12 -4.31 1.61 3.02 0.40 -4.81 115.26 101.79 1xfn n ASN 87 Ca 0.02 1.16 -0.42 0.00 -0.03 0.00 0.00 54.58 55.30 1xfn n ASN 87 Cb 0.15 -4.30 -0.09 0.00 -0.61 0.00 0.00 39.78 34.93 1xfn n ASN 87 CO 0.00 0.00 0.00 -0.22 -2.62 0.00 0.00 177.26 174.42 1xfn s LEU 88 N -1.11 5.46 -0.30 3.41 2.96 -1.25 -4.54 118.68 123.30 1xfn s LEU 88 Ca 0.00 -1.49 -0.02 0.00 -0.22 0.00 0.00 54.13 52.39 1xfn s LEU 88 Cb 0.00 -2.08 0.19 0.00 0.50 0.00 0.00 46.19 44.80 1xfn s LEU 88 CO 0.00 -0.62 0.76 0.54 -1.32 0.00 0.00 176.35 175.71 1xfn s ASN 89 N 2.46 -1.14 0.13 3.68 4.22 -1.22 -0.25 114.94 122.82 1xfn s ASN 89 Ca 0.04 0.38 -0.25 0.00 -2.14 0.00 0.00 52.86 50.89 1xfn s ASN 89 Cb -0.24 1.82 0.07 0.00 1.28 0.00 0.00 41.25 44.18 1xfn s ASN 89 CO 0.04 -0.21 0.88 0.28 -2.04 0.00 0.00 177.10 176.05 1xfn s THR 90 N 2.88 0.00 -0.08 0.54 -1.32 0.02 -4.98 115.64 112.70 1xfn s THR 90 Ca 0.14 -0.48 -0.00 0.00 -1.21 0.00 0.00 61.69 60.14 1xfn s THR 90 Cb -0.10 -1.66 0.03 0.00 -1.51 0.00 0.00 72.50 69.25 1xfn s THR 90 CO -0.21 0.00 -0.04 0.00 -2.21 0.00 0.00 174.62 172.16 1xfn s MET 91 N -3.36 0.97 0.33 7.08 0.23 -1.26 -0.79 119.30 122.50 1xfn s MET 91 Ca 0.09 -0.06 0.06 0.00 -1.03 0.00 0.00 55.69 54.76 1xfn s MET 91 Cb -0.02 -1.15 -0.07 0.00 -1.53 0.00 0.00 34.83 32.07 1xfn s MET 91 CO -0.01 -0.24 -0.01 -0.59 -2.03 0.00 0.00 175.02 172.14 1xfn s PHE 92 N 1.64 2.15 -0.28 3.16 -0.12 -0.66 -4.91 117.98 118.97 1xfn s PHE 92 Ca 0.01 -0.74 -0.10 0.00 -0.05 0.00 0.00 56.93 56.06 1xfn s PHE 92 Cb -0.13 -1.35 -0.04 0.00 -0.63 0.00 0.00 43.02 40.87 1xfn s PHE 92 CO -0.05 0.28 0.15 -2.00 -0.05 0.00 0.00 175.22 173.55 1xfn s GLU 93 N -3.75 3.76 0.08 1.99 2.12 -1.26 -0.28 118.70 121.36 1xfn s GLU 93 Ca 0.33 -0.43 0.03 0.00 0.36 0.00 0.00 54.97 55.26 1xfn s GLU 93 Cb 0.06 -3.54 -0.03 0.00 0.26 0.00 0.00 34.13 30.88 1xfn s GLU 93 CO 0.15 -0.22 -0.09 -0.47 -0.54 0.00 0.00 175.26 174.08 1xfn s TYR 94 N 1.69 0.95 0.08 5.30 6.14 -0.08 -4.97 117.35 126.45 1xfn s TYR 94 Ca 0.07 -0.62 0.03 0.00 0.64 0.00 0.00 57.07 57.18 1xfn s TYR 94 Cb -0.16 -0.53 -0.04 0.00 0.42 0.00 0.00 41.96 41.65 1xfn s TYR 94 CO 0.08 -0.04 0.11 0.95 0.64 0.00 0.00 175.55 177.29 1xfn s THR 95 N -2.16 4.69 -0.15 4.34 -4.23 -1.26 -0.75 115.64 116.12 1xfn s THR 95 Ca 0.01 -0.72 -0.01 0.00 -1.18 0.00 0.00 61.69 59.79 1xfn s THR 95 Cb -0.05 -3.28 0.04 0.00 1.34 0.00 0.00 72.50 70.55 1xfn s THR 95 CO -0.00 0.11 -0.05 -0.36 -0.54 0.00 0.00 174.62 173.78 1xfn s PHE 96 N -1.44 1.50 0.00 3.99 0.08 -0.49 -4.95 117.98 116.67 1xfn s PHE 96 Ca 0.30 -0.90 0.00 0.00 0.12 0.00 0.00 56.93 56.46 1xfn s PHE 96 Cb -0.12 -1.22 0.00 0.00 -0.57 0.00 0.00 43.02 41.10 1xfn s PHE 96 CO 0.23 -0.56 0.00 -0.40 -0.10 0.00 0.00 175.22 174.39 1xfn n ASP 97 N 4.93 1.32 0.00 1.36 5.68 -1.26 -2.25 116.55 126.33 1xfn n ASP 97 Ca -0.11 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.18 1xfn n ASP 97 Cb 0.48 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.46 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 1.01 2.11 4.19 -1.26 -3.07 117.16 120.13 1xfn n TYR 98 Ca 0.00 0.00 0.11 0.00 3.31 0.00 0.00 57.90 61.32 1xfn n TYR 98 Cb 0.00 0.00 0.33 0.00 0.49 0.00 0.00 39.34 40.16 1xfn n TYR 98 CO 0.00 0.00 0.00 1.04 0.91 0.00 0.00 176.86 178.81 1xfn n GLN 99 N 0.00 1.94 -3.75 2.98 1.13 -1.26 -4.86 117.38 113.56 1xfn n GLN 99 Ca 0.00 -1.41 -0.13 0.00 -1.94 0.00 0.00 57.00 53.52 1xfn n GLN 99 Cb 0.00 -1.43 -0.08 0.00 0.11 0.00 0.00 30.24 28.84 1xfn n GLN 99 CO 0.00 0.00 0.00 1.41 -1.44 0.00 0.00 177.06 177.03 1xfn s MET 100 N -1.74 0.74 0.56 -1.09 1.75 -1.18 -4.96 119.30 113.38 1xfn s MET 100 Ca 0.34 -0.31 -0.21 0.00 -1.25 0.00 0.00 55.69 54.26 1xfn s MET 100 Cb 0.19 0.32 -0.04 0.00 2.84 0.00 0.00 34.83 38.14 1xfn s MET 100 CO 0.28 -0.22 1.28 0.95 -0.65 0.00 0.00 175.02 176.66 1xfn s THR 101 N -1.83 2.39 -0.81 10.11 -4.23 -1.26 -4.00 115.64 116.01 1xfn s THR 101 Ca -0.10 0.27 -0.19 0.00 -1.18 0.00 0.00 61.69 60.49 1xfn s THR 101 Cb -0.03 -3.13 -0.19 0.00 1.34 0.00 0.00 72.50 70.49 1xfn s THR 101 CO 0.01 -0.02 2.12 -2.65 -0.54 0.00 0.00 174.62 173.54 1xfn n PRO 102 N -1.19 0.26 -3.89 3.99 -0.02 -1.25 -4.52 135.00 128.38 1xfn n PRO 102 Ca 0.11 -0.74 -0.32 0.00 -2.02 0.00 0.00 63.50 60.54 1xfn n PRO 102 Cb 0.47 -2.80 -0.04 0.00 -0.02 0.00 0.00 33.50 31.11 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 10.22 5.37 -0.28 3.45 2.01 -0.95 -4.93 115.64 130.54 1xfn s THR 103 Ca 0.88 -0.30 -0.09 0.00 0.31 0.00 0.00 61.69 62.50 1xfn s THR 103 Cb -0.26 -3.61 -0.03 0.00 0.01 0.00 0.00 72.50 68.60 1xfn s THR 103 CO 0.21 0.17 0.13 -0.54 -0.69 0.00 0.00 174.62 173.90 1xfn s LYS 104 N -2.41 3.63 0.29 4.92 3.01 -1.26 -1.40 119.74 126.53 1xfn s LYS 104 Ca 0.34 -0.51 0.08 0.00 -1.01 0.00 0.00 55.97 54.87 1xfn s LYS 104 Cb -0.13 -3.50 -0.06 0.00 -1.01 0.00 0.00 37.83 33.14 1xfn s LYS 104 CO 0.26 -0.26 -0.10 0.14 0.51 0.00 0.00 175.35 175.90 1xfn s VAL 105 N 1.66 1.97 -0.28 3.17 -7.23 0.07 -2.79 120.40 116.97 1xfn s VAL 105 Ca 0.06 -2.20 -0.05 0.00 -1.81 0.00 0.00 61.98 57.98 1xfn s VAL 105 Cb -0.16 -2.46 0.02 0.00 0.56 0.00 0.00 36.38 34.34 1xfn s VAL 105 CO 0.06 -0.31 0.03 -0.75 -0.31 0.00 0.00 175.10 173.83 1xfn s LYS 106 N -3.65 2.99 -0.29 4.82 2.20 0.50 -0.91 119.74 125.40 1xfn s LYS 106 Ca 0.30 -0.90 -0.07 0.00 -0.36 0.00 0.00 55.97 54.93 1xfn s LYS 106 Cb 0.02 -3.24 0.00 0.00 -1.51 0.00 0.00 37.83 33.10 1xfn s LYS 106 CO 0.13 -0.43 0.09 0.08 -0.36 0.00 0.00 175.35 174.86 1xfn s VAL 107 N 1.44 4.12 -0.39 4.02 1.01 0.62 -1.93 120.40 129.29 1xfn s VAL 107 Ca 0.02 -0.57 -0.11 0.00 0.00 0.00 0.00 61.98 61.32 1xfn s VAL 107 Cb -0.17 -3.09 0.04 0.00 0.00 0.00 0.00 36.38 33.16 1xfn s VAL 107 CO 0.00 0.12 0.23 -2.28 0.00 0.00 0.00 175.10 173.17 1xfn s HIS 108 N 1.54 3.26 -0.15 5.22 2.46 0.28 -1.65 115.29 126.25 1xfn s HIS 108 Ca 0.04 -1.03 -0.06 0.00 0.47 0.00 0.00 55.06 54.48 1xfn s HIS 108 Cb -0.17 -2.56 -0.04 0.00 -0.13 0.00 0.00 32.58 29.68 1xfn s HIS 108 CO 0.03 -0.69 0.06 0.00 -2.47 0.00 0.00 174.74 171.67 1xfn s MET 109 N 1.55 3.62 -0.01 2.88 0.23 0.03 -0.91 119.30 126.70 1xfn s MET 109 Ca 0.02 -0.32 -0.12 0.00 -1.03 0.00 0.00 55.69 54.24 1xfn s MET 109 Cb -0.20 -3.10 0.02 0.00 -1.53 0.00 0.00 34.83 30.02 1xfn s MET 109 CO 0.06 0.48 0.25 -1.59 -2.03 0.00 0.00 175.02 172.19 1xfn s LYS 110 N -0.21 0.61 -0.09 3.16 -2.85 -0.79 -0.80 119.74 118.77 1xfn s LYS 110 Ca 0.08 -0.27 -0.23 0.00 -1.00 0.00 0.00 55.97 54.54 1xfn s LYS 110 Cb -0.12 0.27 -0.03 0.00 -2.06 0.00 0.00 37.83 35.88 1xfn s LYS 110 CO 0.01 -0.16 0.69 0.21 0.10 0.00 0.00 175.35 176.20 1xfn s LYS 111 N -1.39 4.39 -0.05 1.78 2.20 0.65 0.77 119.74 128.10 1xfn s LYS 111 Ca -0.14 0.84 0.00 0.00 -0.36 0.00 0.00 55.97 56.31 1xfn s LYS 111 Cb -0.06 -3.47 0.02 0.00 -1.51 0.00 0.00 37.83 32.81 1xfn s LYS 111 CO 0.03 0.00 -0.03 0.00 -0.36 0.00 0.00 175.35 175.00 1xfn s ALA 112 N 1.03 0.60 -0.63 3.13 0.00 -0.68 -4.89 121.76 120.31 1xfn s ALA 112 Ca 0.36 -0.02 -0.10 0.00 0.00 0.00 0.00 51.96 52.20 1xfn s ALA 112 Cb -0.17 -0.47 0.16 0.00 0.00 0.00 0.00 23.12 22.64 1xfn s ALA 112 CO 0.16 -0.12 0.52 -1.17 0.00 0.00 0.00 175.76 175.15 1xfn s LEU 113 N 1.16 5.99 0.01 0.00 2.96 -1.26 -3.31 118.68 124.22 1xfn s LEU 113 Ca -0.07 -2.37 -0.04 0.00 -0.22 0.00 0.00 54.13 51.42 1xfn s LEU 113 Cb -0.14 -2.06 -0.01 0.00 0.50 0.00 0.00 46.19 44.48 1xfn s LEU 113 CO -0.01 -0.60 -0.08 -0.24 -1.32 0.00 0.00 176.35 174.09 1xfn n SER 114 N 4.31 1.03 -4.60 3.68 2.88 -1.26 -4.95 113.62 114.70 1xfn n SER 114 Ca 0.02 0.15 -0.32 0.00 -1.33 0.00 0.00 58.87 57.39 1xfn n SER 114 Cb 0.42 -0.39 -0.10 0.00 -0.75 0.00 0.00 64.21 63.38 1xfn n SER 114 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1xfn s GLY 115 N -3.96 1.76 -0.56 0.46 0.00 -1.26 -5.04 107.32 98.71 1xfn s GLY 115 Ca -0.07 -1.00 -0.27 0.00 0.00 0.00 0.00 44.72 43.38 1xfn s GLY 115 CO 0.10 -0.86 2.46 1.34 0.00 0.00 0.00 173.10 176.15 1xfn n ASP 116 N 1.60 2.02 -2.46 1.64 -0.08 -1.26 -4.81 116.55 113.20 1xfn n ASP 116 Ca -0.16 -0.40 -0.08 0.00 -1.51 0.00 0.00 54.79 52.64 1xfn n ASP 116 Cb 0.53 -1.49 0.01 0.00 2.34 0.00 0.00 41.12 42.51 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 15.11 -1.61 -4.25 1.67 3.41 -1.21 -4.45 113.62 122.29 1xfn n SER 117 Ca 0.41 -2.34 -0.19 0.00 -0.26 0.00 0.00 58.87 56.50 1xfn n SER 117 Cb 0.47 2.74 -0.11 0.00 -0.26 0.00 0.00 64.21 67.05 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 -3.53 1.45 -0.48 7.33 1.51 0.74 -1.69 117.35 122.67 1xfn s TYR 118 Ca 0.16 -0.53 -0.15 0.00 -1.01 0.00 0.00 57.07 55.53 1xfn s TYR 118 Cb -0.03 -0.76 0.08 0.00 -0.11 0.00 0.00 41.96 41.15 1xfn s TYR 118 CO 0.12 0.16 0.40 -1.58 -1.11 0.00 0.00 175.55 173.54 1xfn s TRP 119 N -2.03 3.26 -0.47 2.71 0.52 0.23 -2.03 118.94 121.13 1xfn s TRP 119 Ca 0.09 -1.06 -0.14 0.00 0.02 0.00 0.00 56.10 55.00 1xfn s TRP 119 Cb -0.06 -3.27 0.08 0.00 -1.15 0.00 0.00 33.47 29.08 1xfn s TRP 119 CO 0.03 -0.85 0.38 0.08 0.02 0.00 0.00 176.95 176.62 1xfn s VAL 120 N 1.61 4.96 -0.12 4.03 1.01 0.81 -1.89 120.40 130.82 1xfn s VAL 120 Ca 0.04 -1.23 -0.05 0.00 0.00 0.00 0.00 61.98 60.73 1xfn s VAL 120 Cb -0.25 -4.02 -0.04 0.00 0.00 0.00 0.00 36.38 32.07 1xfn s VAL 120 CO 0.05 -0.61 0.08 -0.36 0.00 0.00 0.00 175.10 174.26 1xfn s PHE 121 N 1.57 3.38 0.14 5.22 0.40 -0.09 -0.78 117.98 127.83 1xfn s PHE 121 Ca 0.04 0.34 0.05 0.00 -0.60 0.00 0.00 56.93 56.76 1xfn s PHE 121 Cb -0.25 -1.90 -0.04 0.00 0.51 0.00 0.00 43.02 41.34 1xfn s PHE 121 CO 0.05 0.56 0.07 0.14 0.70 0.00 0.00 175.22 176.74 1xfn s VAL 122 N -0.78 4.24 -0.22 -0.44 -7.23 -0.08 -0.56 120.40 115.33 1xfn s VAL 122 Ca 0.13 -1.09 -0.04 0.00 -1.81 0.00 0.00 61.98 59.17 1xfn s VAL 122 Cb -0.12 -3.11 0.11 0.00 0.56 0.00 0.00 36.38 33.82 1xfn s VAL 122 CO 0.03 -0.03 0.34 -0.75 -0.31 0.00 0.00 175.10 174.38 1xfn s LYS 123 N -2.82 0.29 0.40 4.82 2.47 -0.81 -3.17 119.74 120.93 1xfn s LYS 123 Ca 0.29 0.56 -0.24 0.00 -1.56 0.00 0.00 55.97 55.02 1xfn s LYS 123 Cb -0.10 -0.46 -0.09 0.00 -1.46 0.00 0.00 37.83 35.72 1xfn s LYS 123 CO 0.21 -0.56 1.10 0.50 0.16 0.00 0.00 175.35 176.77 1xfn s ARG 124 N 2.50 4.09 0.00 4.03 3.52 -1.26 -0.37 118.95 131.45 1xfn s ARG 124 Ca 0.09 1.65 0.25 0.00 -0.13 0.00 0.00 55.73 57.59 1xfn s ARG 124 Cb -0.15 -2.58 1.51 0.00 -1.56 0.00 0.00 34.95 32.18 1xfn s ARG 124 CO -0.14 -0.24 1.87 1.33 -0.81 0.00 0.00 175.30 177.31