#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 0.00 -2.59 -1.18 0.00 -1.26 -4.60 120.51 110.88 1xfn n ALA 27 Ca 0.00 -0.00 -0.27 0.00 0.00 0.00 0.00 53.44 53.17 1xfn n ALA 27 Cb 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 19.34 1xfn n ALA 27 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.50 177.44 1xfn s PHE 28 N -0.30 2.32 0.03 0.00 0.08 -1.26 -4.86 117.98 113.99 1xfn s PHE 28 Ca 0.00 -0.77 0.01 0.00 0.12 0.00 0.00 56.93 56.28 1xfn s PHE 28 Cb 0.00 -1.63 -0.04 0.00 -0.57 0.00 0.00 43.02 40.78 1xfn s PHE 28 CO 0.00 0.31 0.09 0.20 -0.10 0.00 0.00 175.22 175.72 1xfn s GLY 29 N -3.67 2.04 -0.22 4.36 0.00 -1.25 -4.47 107.32 104.12 1xfn s GLY 29 Ca 0.33 -0.91 0.00 0.00 0.00 0.00 0.00 44.72 44.15 1xfn s GLY 29 CO 0.16 -0.82 -0.06 0.00 0.00 0.00 0.00 173.10 172.38 1xfn s ALA 30 N -1.28 1.88 0.25 3.20 0.00 -1.26 -1.65 121.76 122.90 1xfn s ALA 30 Ca 0.26 -1.24 0.06 0.00 0.00 0.00 0.00 51.96 51.04 1xfn s ALA 30 Cb -0.12 -1.36 -0.03 0.00 0.00 0.00 0.00 23.12 21.61 1xfn s ALA 30 CO 0.18 -1.08 0.27 0.42 0.00 0.00 0.00 175.76 175.55 1xfn s ILE 31 N 1.44 4.70 -0.16 0.00 -1.09 0.40 -3.37 121.20 123.12 1xfn s ILE 31 Ca -0.04 -1.24 -0.02 0.00 -2.23 0.00 0.00 60.65 57.12 1xfn s ILE 31 Cb -0.18 -3.56 0.05 0.00 -1.58 0.00 0.00 42.46 37.19 1xfn s ILE 31 CO -0.07 -0.33 0.01 -1.58 -1.23 0.00 0.00 174.94 171.74 1xfn s GLN 32 N -3.91 0.83 0.14 2.79 0.74 -1.03 -0.83 119.66 118.39 1xfn s GLN 32 Ca 0.34 -0.32 0.07 0.00 0.05 0.00 0.00 55.36 55.50 1xfn s GLN 32 Cb -0.08 -1.81 -0.04 0.00 1.10 0.00 0.00 33.01 32.17 1xfn s GLN 32 CO 0.27 -0.51 -0.07 -0.51 -0.55 0.00 0.00 175.29 173.91 1xfn s LEU 33 N 1.83 3.10 0.40 3.68 1.43 -0.55 -1.04 118.68 127.53 1xfn s LEU 33 Ca 0.01 -0.42 0.08 0.00 -1.03 0.00 0.00 54.13 52.76 1xfn s LEU 33 Cb -0.15 -1.84 -0.01 0.00 0.03 0.00 0.00 46.19 44.21 1xfn s LEU 33 CO -0.07 0.14 0.42 1.51 0.23 0.00 0.00 176.35 178.58 1xfn s ASP 34 N -2.51 5.30 0.57 2.29 -4.77 -0.77 0.11 116.67 116.89 1xfn s ASP 34 Ca 0.24 -0.59 0.28 0.00 -3.30 0.00 0.00 52.55 49.18 1xfn s ASP 34 Cb -0.10 -0.69 1.49 0.00 -1.09 0.00 0.00 42.92 42.52 1xfn s ASP 34 CO 0.15 -0.63 1.97 1.23 0.70 0.00 0.00 175.17 178.60 1xfn h GLY 35 N 0.95 0.00 0.74 2.12 0.00 -1.92 -1.34 103.07 103.61 1xfn h GLY 35 Ca -0.42 0.00 -0.21 0.00 0.00 0.00 0.00 47.33 46.71 1xfn h GLY 35 CO 0.54 0.00 -0.92 -0.55 0.00 0.00 0.00 176.54 175.61 1xfn h ASP 36 N 0.00 0.50 0.00 0.19 3.32 -1.97 -3.49 116.42 114.97 1xfn h ASP 36 Ca 0.22 -0.95 0.00 0.00 0.02 0.00 0.00 57.03 56.32 1xfn h ASP 36 Cb 1.02 -0.16 0.00 0.00 0.22 0.00 0.00 39.33 40.41 1xfn h ASP 36 CO -0.00 1.44 0.00 0.61 -1.72 0.00 0.00 179.24 179.57 1xfn n GLY 37 N 1.68 0.75 3.80 2.75 0.00 -0.51 -5.03 105.19 108.63 1xfn n GLY 37 Ca -0.15 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.50 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 -0.75 7.22 0.26 1.61 0.01 -1.26 -0.36 114.94 121.67 1xfn s ASN 38 Ca 0.00 1.55 -0.08 0.00 -0.71 0.00 0.00 52.86 53.62 1xfn s ASN 38 Cb 0.00 -2.47 -0.07 0.00 0.41 0.00 0.00 41.25 39.13 1xfn s ASN 38 CO 0.00 0.10 0.56 -0.63 -1.51 0.00 0.00 177.10 175.62 1xfn s ILE 39 N -1.38 4.95 0.00 0.60 1.01 0.10 -1.84 121.20 124.64 1xfn s ILE 39 Ca 0.41 0.37 0.00 0.00 0.00 0.00 0.00 60.65 61.43 1xfn s ILE 39 Cb -0.19 -3.65 0.00 0.00 0.01 0.00 0.00 42.46 38.62 1xfn s ILE 39 CO 0.23 -0.17 0.00 0.18 0.00 0.00 0.00 174.94 175.18 1xfn n LEU 40 N -0.43 0.00 -4.60 2.97 4.32 -0.20 -2.65 117.00 116.41 1xfn n LEU 40 Ca 0.00 0.00 -0.27 0.00 -0.02 0.00 0.00 56.01 55.72 1xfn n LEU 40 Cb 0.53 0.00 -0.11 0.00 -1.62 0.00 0.00 43.42 42.22 1xfn n LEU 40 CO 0.46 0.00 -0.31 0.00 -1.22 0.00 0.00 177.39 176.32 1xfn s GLN 41 N 0.00 1.93 0.00 3.23 -2.07 -1.26 -4.05 119.66 117.44 1xfn s GLN 41 Ca 0.00 -2.03 0.00 0.00 -1.82 0.00 0.00 55.36 51.51 1xfn s GLN 41 Cb 0.00 -1.68 0.00 0.00 -1.09 0.00 0.00 33.01 30.24 1xfn s GLN 41 CO 0.00 0.01 0.00 0.66 -1.32 0.00 0.00 175.29 174.64 1xfn n TYR 42 N -0.93 0.00 -4.33 9.60 0.53 -1.25 -2.47 117.16 118.32 1xfn n TYR 42 Ca -0.05 0.00 -0.17 0.00 -1.02 0.00 0.00 57.90 56.66 1xfn n TYR 42 Cb 0.66 0.00 -0.10 0.00 -1.03 0.00 0.00 39.34 38.87 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 -0.55 2.33 0.00 7.72 2.47 -1.22 -4.74 114.94 120.95 1xfn s ASN 43 Ca 0.00 -1.04 0.00 0.00 0.42 0.00 0.00 52.86 52.24 1xfn s ASN 43 Cb 0.00 -0.10 0.00 0.00 -1.45 0.00 0.00 41.25 39.70 1xfn s ASN 43 CO 0.00 -0.25 0.31 0.00 -3.72 0.00 0.00 177.10 173.44 1xfn n ALA 44 N -0.35 1.88 -0.09 1.71 0.00 -1.26 -2.26 120.51 120.15 1xfn n ALA 44 Ca -0.08 0.00 -0.22 0.00 0.00 0.00 0.00 53.44 53.14 1xfn n ALA 44 Cb 0.61 -1.00 -0.12 0.00 0.00 0.00 0.00 19.45 18.94 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 1.14 0.41 0.00 0.00 -1.26 -1.27 120.51 119.68 1xfn n ALA 45 Ca 0.00 -0.86 0.13 0.00 0.00 0.00 0.00 53.44 52.71 1xfn n ALA 45 Cb 0.13 -0.30 0.37 0.00 0.00 0.00 0.00 19.45 19.65 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 -0.27 0.00 0.00 0.00 4.39 -1.73 -1.09 114.58 115.89 1xfn h GLU 46 Ca -0.52 0.00 -0.14 0.00 0.34 0.00 0.00 59.36 59.03 1xfn h GLU 46 Cb 1.82 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 30.45 1xfn h GLU 46 CO -0.10 0.00 -0.85 0.78 -1.16 0.00 0.00 179.01 177.67 1xfn h GLY 47 N 3.74 0.00 0.56 -3.84 0.00 -1.60 0.41 103.07 102.35 1xfn h GLY 47 Ca 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 47.33 47.14 1xfn h GLY 47 CO 0.00 0.00 -0.88 -0.55 0.00 0.00 0.00 176.54 175.11 1xfn h ASP 48 N 0.00 0.38 0.00 0.19 3.32 -1.60 -3.17 116.42 115.55 1xfn h ASP 48 Ca -0.05 -0.92 0.00 0.00 0.02 0.00 0.00 57.03 56.07 1xfn h ASP 48 Cb 1.52 -0.13 0.00 0.00 0.22 0.00 0.00 39.33 40.94 1xfn h ASP 48 CO 0.07 1.41 -0.11 0.40 -1.72 0.00 0.00 179.24 179.28 1xfn h ILE 49 N -0.44 0.00 0.07 0.35 2.04 -1.34 -3.42 117.51 114.77 1xfn h ILE 49 Ca -0.17 -0.72 -0.00 0.00 1.00 0.00 0.00 64.86 64.97 1xfn h ILE 49 Cb 1.59 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 37.67 1xfn h ILE 49 CO 0.10 0.00 -0.03 0.74 0.00 0.00 0.00 178.15 178.96 1xfn h THR 50 N -0.72 1.10 0.00 -0.27 2.02 -1.51 -3.49 112.91 110.04 1xfn h THR 50 Ca 0.00 -1.50 0.00 0.00 0.77 0.00 0.00 66.41 65.68 1xfn h THR 50 Cb 0.11 1.94 0.00 0.00 -1.74 0.00 0.00 68.15 68.47 1xfn h THR 50 CO 0.00 0.32 0.00 0.61 0.37 0.00 0.00 175.52 176.82 1xfn n GLY 51 N 1.04 1.34 3.00 2.16 0.00 0.13 -4.98 105.19 107.88 1xfn n GLY 51 Ca -0.07 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.64 1xfn n GLY 51 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1xfn s ARG 52 N -0.10 1.89 0.55 1.61 6.06 -0.76 -4.90 118.95 123.30 1xfn s ARG 52 Ca 0.00 -1.14 -0.16 0.00 -2.50 0.00 0.00 55.73 51.93 1xfn s ARG 52 Cb 0.00 -2.71 -0.06 0.00 0.06 0.00 0.00 34.95 32.24 1xfn s ARG 52 CO 0.00 -0.58 1.01 -0.51 -2.50 0.00 0.00 175.30 172.72 1xfn s ASP 53 N 1.27 6.29 0.00 -2.12 1.01 -1.26 -2.82 116.67 119.04 1xfn s ASP 53 Ca -0.07 1.66 0.11 0.00 0.71 0.00 0.00 52.55 54.96 1xfn s ASP 53 Cb -0.19 -2.52 0.47 0.00 1.01 0.00 0.00 42.92 41.69 1xfn s ASP 53 CO -0.06 -0.81 1.34 -0.81 0.21 0.00 0.00 175.17 175.04 1xfn n PRO 54 N -1.77 0.01 -0.22 8.23 -0.04 -1.26 -2.04 135.00 137.91 1xfn n PRO 54 Ca 0.07 0.31 0.12 0.00 -0.04 0.00 0.00 63.50 63.96 1xfn n PRO 54 Cb 0.54 -1.50 0.23 0.00 -0.04 0.00 0.00 33.50 32.73 1xfn n PRO 54 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 1xfn n LYS 55 N -1.49 2.55 -0.08 0.54 5.02 -1.26 -4.41 118.16 119.02 1xfn n LYS 55 Ca 0.03 -2.36 -0.08 0.00 -2.02 0.00 0.00 58.31 53.88 1xfn n LYS 55 Cb 0.13 -1.52 -0.03 0.00 -0.02 0.00 0.00 35.03 33.59 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 1.52 0.49 -0.85 1.97 1.13 -0.86 -4.67 117.38 116.11 1xfn n GLN 56 Ca 0.20 0.27 -0.15 0.00 -1.94 0.00 0.00 57.00 55.39 1xfn n GLN 56 Cb 0.61 -1.44 0.03 0.00 0.11 0.00 0.00 30.24 29.55 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 -4.39 2.68 -3.19 5.09 0.24 -1.25 -4.88 118.33 112.63 1xfn n VAL 57 Ca -0.12 -1.52 -0.40 0.00 -2.04 0.00 0.00 64.34 60.26 1xfn n VAL 57 Cb 0.44 -1.36 -0.07 0.00 -1.47 0.00 0.00 33.84 31.38 1xfn n VAL 57 CO 0.00 0.00 0.00 -0.63 -2.14 0.00 0.00 176.83 174.06 1xfn s ILE 58 N -1.99 5.04 -0.54 1.34 1.01 -1.26 -3.42 121.20 121.38 1xfn s ILE 58 Ca 0.27 0.99 -0.01 0.00 0.00 0.00 0.00 60.65 61.90 1xfn s ILE 58 Cb 0.21 -3.87 0.00 0.00 0.01 0.00 0.00 42.46 38.81 1xfn s ILE 58 CO -0.01 0.07 0.12 0.61 0.00 0.00 0.00 174.94 175.73 1xfn n GLY 59 N 4.26 0.20 3.23 6.18 0.00 -1.08 -5.02 105.19 112.96 1xfn n GLY 59 Ca -0.03 -0.53 -0.30 0.00 0.00 0.00 0.00 46.02 45.16 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 -4.67 2.31 -0.41 1.61 1.02 -1.22 -4.96 119.74 113.42 1xfn s LYS 60 Ca 0.06 -0.82 -0.28 0.00 0.02 0.00 0.00 55.97 54.94 1xfn s LYS 60 Cb -0.03 -1.98 0.02 0.00 -0.52 0.00 0.00 37.83 35.33 1xfn s LYS 60 CO 0.07 0.35 1.08 1.21 -0.92 0.00 0.00 175.35 177.14 1xfn s ASN 61 N -0.13 6.74 0.25 2.83 3.84 -1.26 0.03 114.94 127.24 1xfn s ASN 61 Ca -0.03 0.68 -0.04 0.00 0.21 0.00 0.00 52.86 53.68 1xfn s ASN 61 Cb -0.13 -2.53 0.36 0.00 -0.55 0.00 0.00 41.25 38.40 1xfn s ASN 61 CO 0.03 -1.06 1.88 0.15 -2.79 0.00 0.00 177.10 175.31 1xfn h PHE 62 N 8.71 1.13 -0.45 0.43 3.04 -1.02 0.26 116.94 129.04 1xfn h PHE 62 Ca -0.22 0.03 -0.16 0.00 3.98 0.00 0.00 57.97 61.60 1xfn h PHE 62 Cb 1.06 -0.37 -0.10 0.00 2.56 0.00 0.00 35.95 39.11 1xfn h PHE 62 CO 0.90 0.59 0.21 1.19 -2.02 0.00 0.00 178.31 179.18 1xfn n PHE 63 N -4.53 1.47 0.00 0.41 3.01 -1.26 -3.42 117.46 113.14 1xfn n PHE 63 Ca 0.14 -0.88 0.00 0.00 1.01 0.00 0.00 57.45 57.72 1xfn n PHE 63 Cb 0.16 -0.50 0.00 0.00 -0.01 0.00 0.00 39.48 39.13 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 -0.08 0.00 0.00 -1.08 0.00 -1.04 -4.87 118.16 111.10 1xfn n LYS 64 Ca 0.25 0.00 0.00 0.00 0.00 0.00 0.00 58.31 58.56 1xfn n LYS 64 Cb 0.99 -0.01 0.00 0.00 0.00 0.00 0.00 35.03 36.01 1xfn n LYS 64 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.40 173.93 1xfn n ASP 65 N -2.17 0.00 -1.75 3.14 2.03 0.90 -4.61 116.55 114.08 1xfn n ASP 65 Ca 0.00 0.27 -0.10 0.00 0.52 0.00 0.00 54.79 55.48 1xfn n ASP 65 Cb 0.00 -0.05 0.07 0.00 -0.72 0.00 0.00 41.12 40.42 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 -0.66 2.01 -2.78 5.18 3.14 -1.26 -4.81 118.33 119.15 1xfn n VAL 66 Ca 0.00 -3.46 -0.03 0.00 -2.96 0.00 0.00 64.34 57.88 1xfn n VAL 66 Cb 0.00 -0.30 0.01 0.00 -1.06 0.00 0.00 33.84 32.49 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 -3.22 -2.71 -2.11 1.55 0.00 -1.22 -5.02 121.76 109.03 1xfn s ALA 67 Ca 0.42 -0.09 0.21 0.00 0.00 0.00 0.00 51.96 52.50 1xfn s ALA 67 Cb 0.38 -2.79 0.56 0.00 0.00 0.00 0.00 23.12 21.28 1xfn s ALA 67 CO -0.02 -2.31 1.47 -0.35 0.00 0.00 0.00 175.76 174.56 1xfn n PRO 68 N 3.03 2.49 0.19 0.00 -0.04 -1.26 -3.90 135.00 135.51 1xfn n PRO 68 Ca 0.16 -2.30 0.13 0.00 -0.04 0.00 0.00 63.50 61.44 1xfn n PRO 68 Cb 0.58 -1.51 0.34 0.00 -0.04 0.00 0.00 33.50 32.88 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 -2.77 1.01 -2.01 0.00 5.66 -1.25 -4.82 114.28 110.09 1xfn n THR 70 Ca 0.04 -0.72 -0.42 0.00 -3.05 0.00 0.00 64.05 59.90 1xfn n THR 70 Cb 0.44 -0.47 -0.03 0.00 -1.55 0.00 0.00 70.33 68.73 1xfn n THR 70 CO 0.00 0.00 0.00 -1.81 -3.05 0.00 0.00 175.07 170.21 1xfn s ASP 71 N -5.38 6.66 0.00 1.09 1.11 -1.26 -4.18 116.67 114.71 1xfn s ASP 71 Ca -0.07 2.57 0.00 0.00 0.18 0.00 0.00 52.55 55.23 1xfn s ASP 71 Cb 0.09 -2.60 0.00 0.00 1.07 0.00 0.00 42.92 41.48 1xfn s ASP 71 CO 0.84 -0.74 0.00 -1.54 1.18 0.00 0.00 175.17 174.91 1xfn n SER 72 N 3.41 0.00 0.29 0.27 3.41 -1.26 -4.90 113.62 114.84 1xfn n SER 72 Ca 0.11 0.00 0.19 0.00 -0.26 0.00 0.00 58.87 58.91 1xfn n SER 72 Cb 0.40 0.00 0.90 0.00 -0.26 0.00 0.00 64.21 65.25 1xfn n SER 72 CO 0.00 0.00 0.00 -0.65 -0.16 0.00 0.00 175.04 174.23 1xfn h PRO 73 N 0.00 0.00 0.00 4.33 0.11 -1.93 0.49 132.00 135.00 1xfn h PRO 73 Ca 0.00 0.00 -0.15 0.00 0.11 0.00 0.00 66.00 65.96 1xfn h PRO 73 Cb 0.00 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 31.08 1xfn h PRO 73 CO 0.00 0.00 -1.54 -0.85 -0.21 0.00 0.00 178.00 175.40 1xfn n GLU 74 N -2.96 0.63 0.00 1.05 0.28 -1.26 -2.89 120.64 115.49 1xfn n GLU 74 Ca -0.01 0.14 0.00 0.00 -0.16 0.00 0.00 57.16 57.13 1xfn n GLU 74 Cb 0.17 -1.74 0.00 0.00 1.43 0.00 0.00 31.44 31.30 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 -2.77 0.00 -0.26 -1.84 -0.00 -1.04 -4.19 117.46 107.36 1xfn n PHE 75 Ca -0.10 0.00 -0.01 0.00 -0.00 0.00 0.00 57.45 57.34 1xfn n PHE 75 Cb 0.81 0.00 0.19 0.00 -0.00 0.00 0.00 39.48 40.48 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 1.04 -0.38 -5.13 5.03 -0.85 0.22 116.97 116.90 1xfn h TYR 76 Ca 0.00 0.01 -0.04 0.00 2.58 0.00 0.00 58.73 61.27 1xfn h TYR 76 Cb 0.00 -0.35 -0.02 0.00 1.55 0.00 0.00 36.73 37.92 1xfn h TYR 76 CO 0.00 0.69 0.07 0.78 -1.32 0.00 0.00 178.16 178.37 1xfn h GLY 77 N 1.12 0.62 1.62 1.82 0.00 -0.17 0.21 103.07 108.28 1xfn h GLY 77 Ca 0.29 -0.34 -0.27 0.00 0.00 0.00 0.00 47.33 47.01 1xfn h GLY 77 CO -0.06 0.32 -1.19 0.50 0.00 0.00 0.00 176.54 176.11 1xfn h LYS 78 N 0.56 0.30 -0.49 4.80 1.79 -1.13 -0.27 116.57 122.13 1xfn h LYS 78 Ca 0.13 -0.47 0.04 0.00 -2.18 0.00 0.00 60.65 58.17 1xfn h LYS 78 Cb 0.26 0.17 -0.04 0.00 -1.58 0.00 0.00 32.23 31.04 1xfn h LYS 78 CO 0.00 1.20 0.26 0.35 -1.08 0.00 0.00 179.45 180.18 1xfn h PHE 79 N 0.10 0.47 0.00 -1.35 3.57 -0.23 -2.31 116.94 117.19 1xfn h PHE 79 Ca -0.13 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.39 1xfn h PHE 79 Cb 1.90 -0.14 0.00 0.00 2.79 0.00 0.00 35.95 40.50 1xfn h PHE 79 CO 0.06 0.25 0.00 0.87 -2.23 0.00 0.00 178.31 177.26 1xfn h LYS 80 N 0.51 0.00 -0.58 1.11 1.79 -0.55 -3.13 116.57 115.72 1xfn h LYS 80 Ca 0.21 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.67 1xfn h LYS 80 Cb 0.10 0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 30.72 1xfn h LYS 80 CO -0.13 0.00 0.31 1.49 -1.08 0.00 0.00 179.45 180.04 1xfn h GLU 81 N 0.00 0.80 0.00 3.15 4.81 -0.44 0.73 114.58 123.62 1xfn h GLU 81 Ca 0.00 -0.08 -0.08 0.00 -0.13 0.00 0.00 59.36 59.07 1xfn h GLU 81 Cb 0.79 -0.16 -0.01 0.00 0.63 0.00 0.00 28.75 29.99 1xfn h GLU 81 CO 0.00 0.59 -0.47 0.78 -0.73 0.00 0.00 179.01 179.18 1xfn h GLY 82 N 0.88 0.00 -0.32 1.92 0.00 -1.61 -3.33 103.07 100.60 1xfn h GLY 82 Ca 0.21 0.00 0.04 0.00 0.00 0.00 0.00 47.33 47.57 1xfn h GLY 82 CO -0.03 0.00 -0.44 -2.08 0.00 0.00 0.00 176.54 173.99 1xfn h VAL 83 N -1.00 0.00 0.00 4.60 2.07 -1.43 0.53 116.25 121.02 1xfn h VAL 83 Ca -0.12 0.00 -0.04 0.00 0.82 0.00 0.00 66.70 67.36 1xfn h VAL 83 Cb 1.00 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 30.76 1xfn h VAL 83 CO -0.07 0.00 -0.18 0.00 0.02 0.00 0.00 177.57 177.33 1xfn h ALA 84 N -0.31 1.18 -0.02 1.67 0.00 -1.09 -2.83 119.26 117.85 1xfn h ALA 84 Ca 0.06 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.80 1xfn h ALA 84 Cb 0.47 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.23 1xfn h ALA 84 CO -0.47 0.23 0.00 0.45 0.00 0.00 0.00 179.25 179.46 1xfn n SER 85 N -3.57 0.00 -0.73 0.00 2.88 -0.62 -4.87 113.62 106.71 1xfn n SER 85 Ca -0.01 0.69 -0.04 0.00 -1.33 0.00 0.00 58.87 58.18 1xfn n SER 85 Cb 0.33 -0.50 -0.04 0.00 -0.75 0.00 0.00 64.21 63.25 1xfn n SER 85 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1xfn n GLY 86 N 0.84 0.33 1.97 0.46 0.00 0.06 -5.08 105.19 103.77 1xfn n GLY 86 Ca 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.01 1xfn n GLY 86 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1xfn n ASN 87 N 0.00 -5.45 -3.76 1.61 5.03 0.16 -4.95 115.26 107.91 1xfn n ASN 87 Ca -0.15 1.14 -0.13 0.00 0.87 0.00 0.00 54.58 56.31 1xfn n ASN 87 Cb 0.51 -3.79 -0.09 0.00 -1.02 0.00 0.00 39.78 35.39 1xfn n ASN 87 CO 0.00 0.00 0.00 -0.22 -1.83 0.00 0.00 177.26 175.21 1xfn s LEU 88 N -0.41 0.82 0.17 3.41 2.96 -1.19 -4.82 118.68 119.62 1xfn s LEU 88 Ca -0.05 0.15 -0.16 0.00 -0.22 0.00 0.00 54.13 53.85 1xfn s LEU 88 Cb 0.00 1.27 -0.07 0.00 0.50 0.00 0.00 46.19 47.89 1xfn s LEU 88 CO 0.13 -0.41 0.61 0.54 -1.32 0.00 0.00 176.35 175.90 1xfn s ASN 89 N -1.17 6.92 0.03 3.68 6.03 -1.26 -4.23 114.94 124.94 1xfn s ASN 89 Ca -0.12 1.21 -0.14 0.00 -1.03 0.00 0.00 52.86 52.77 1xfn s ASN 89 Cb -0.05 -2.34 0.02 0.00 -3.03 0.00 0.00 41.25 35.86 1xfn s ASN 89 CO 0.04 0.09 0.31 0.28 -2.03 0.00 0.00 177.10 175.79 1xfn s THR 90 N -1.46 0.07 -0.10 0.54 -1.32 -0.17 -4.96 115.64 108.24 1xfn s THR 90 Ca 0.39 -0.60 0.01 0.00 -1.21 0.00 0.00 61.69 60.28 1xfn s THR 90 Cb -0.16 -0.84 0.02 0.00 -1.51 0.00 0.00 72.50 70.00 1xfn s THR 90 CO 0.20 -0.33 -0.14 0.00 -2.21 0.00 0.00 174.62 172.14 1xfn s MET 91 N -2.17 2.04 0.15 7.08 0.23 -1.26 -0.67 119.30 124.70 1xfn s MET 91 Ca -0.08 -0.50 -0.05 0.00 -1.03 0.00 0.00 55.69 54.03 1xfn s MET 91 Cb -0.02 -1.77 -0.02 0.00 -1.53 0.00 0.00 34.83 31.48 1xfn s MET 91 CO -0.01 -0.08 0.18 -0.59 -2.03 0.00 0.00 175.02 172.50 1xfn s PHE 92 N 1.03 0.62 -0.22 3.16 -0.12 -0.22 -4.98 117.98 117.26 1xfn s PHE 92 Ca -0.06 -0.99 -0.08 0.00 -0.05 0.00 0.00 56.93 55.76 1xfn s PHE 92 Cb -0.15 -0.25 -0.04 0.00 -0.63 0.00 0.00 43.02 41.95 1xfn s PHE 92 CO -0.02 -0.64 0.07 -2.00 -0.05 0.00 0.00 175.22 172.59 1xfn s GLU 93 N -4.01 3.81 0.12 1.99 2.12 -1.26 -0.19 118.70 121.28 1xfn s GLU 93 Ca 0.21 -0.41 0.01 0.00 0.36 0.00 0.00 54.97 55.14 1xfn s GLU 93 Cb 0.05 -3.29 -0.04 0.00 0.26 0.00 0.00 34.13 31.11 1xfn s GLU 93 CO 0.01 0.02 -0.03 -0.47 -0.54 0.00 0.00 175.26 174.25 1xfn s TYR 94 N 1.06 0.93 -0.11 5.30 6.14 0.44 -4.99 117.35 126.12 1xfn s TYR 94 Ca 0.04 -0.99 -0.03 0.00 0.64 0.00 0.00 57.07 56.73 1xfn s TYR 94 Cb -0.14 -0.54 -0.03 0.00 0.42 0.00 0.00 41.96 41.66 1xfn s TYR 94 CO 0.03 -0.22 0.01 0.99 0.64 0.00 0.00 175.55 177.00 1xfn s THR 95 N -3.70 4.36 -0.28 4.34 2.01 -1.26 -0.32 115.64 120.77 1xfn s THR 95 Ca 0.16 -0.22 0.01 0.00 0.31 0.00 0.00 61.69 61.95 1xfn s THR 95 Cb 0.06 -2.87 0.08 0.00 0.01 0.00 0.00 72.50 69.78 1xfn s THR 95 CO -0.02 0.56 0.01 -0.36 -0.69 0.00 0.00 174.62 174.12 1xfn s PHE 96 N -0.48 2.66 -0.08 4.92 0.08 -0.49 -4.97 117.98 119.62 1xfn s PHE 96 Ca 0.09 -2.13 -0.04 0.00 0.12 0.00 0.00 56.93 54.97 1xfn s PHE 96 Cb -0.12 -2.01 -0.01 0.00 -0.57 0.00 0.00 43.02 40.30 1xfn s PHE 96 CO 0.02 -0.85 -0.07 0.38 -0.10 0.00 0.00 175.22 174.60 1xfn h ASP 97 N 7.88 0.00 -6.50 1.36 3.04 -1.80 -3.34 116.42 117.06 1xfn h ASP 97 Ca -0.13 0.00 -0.50 0.00 -3.24 0.00 0.00 57.03 53.16 1xfn h ASP 97 Cb 1.04 0.00 -0.01 0.00 -1.04 0.00 0.00 39.33 39.33 1xfn h ASP 97 CO 0.46 0.44 -0.93 0.00 -2.04 0.00 0.00 179.24 177.16 1xfn n TYR 98 N -3.84 -1.68 0.00 4.15 4.19 -1.26 -0.81 117.16 117.91 1xfn n TYR 98 Ca -0.03 0.53 0.00 0.00 3.31 0.00 0.00 57.90 61.71 1xfn n TYR 98 Cb 0.11 -3.43 0.00 0.00 0.49 0.00 0.00 39.34 36.51 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 -4.43 0.00 -1.09 2.98 6.02 -1.26 -4.97 117.38 114.62 1xfn n GLN 99 Ca -0.20 0.00 -0.30 0.00 -0.01 0.00 0.00 57.00 56.49 1xfn n GLN 99 Cb 0.63 -0.16 0.14 0.00 1.02 0.00 0.00 30.24 31.88 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 -0.00 1.30 0.52 -1.09 1.75 0.01 -4.98 119.30 116.81 1xfn s MET 100 Ca 0.00 1.02 -0.21 0.00 -1.25 0.00 0.00 55.69 55.25 1xfn s MET 100 Cb 0.00 -1.80 -0.07 0.00 2.84 0.00 0.00 34.83 35.80 1xfn s MET 100 CO 0.00 -2.27 1.08 -2.37 -0.65 0.00 0.00 175.02 170.81 1xfn n THR 101 N -3.93 3.24 -0.84 10.11 5.66 -1.26 -4.56 114.28 122.71 1xfn n THR 101 Ca 0.08 -0.50 -0.39 0.00 -3.05 0.00 0.00 64.05 60.19 1xfn n THR 101 Cb 0.54 -1.29 -0.11 0.00 -1.55 0.00 0.00 70.33 67.92 1xfn n THR 101 CO 0.00 0.00 0.00 -0.81 -3.05 0.00 0.00 175.07 171.21 1xfn n PRO 102 N -0.58 0.29 -2.48 1.09 -0.04 -1.26 -4.51 135.00 127.52 1xfn n PRO 102 Ca 0.11 -1.30 -0.36 0.00 -0.04 0.00 0.00 63.50 61.91 1xfn n PRO 102 Cb 0.44 -2.85 -0.03 0.00 -0.04 0.00 0.00 33.50 31.01 1xfn n PRO 102 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 1xfn s THR 103 N 8.66 3.59 0.02 0.52 -4.23 -1.25 -4.86 115.64 118.09 1xfn s THR 103 Ca 0.70 1.16 0.01 0.00 -1.18 0.00 0.00 61.69 62.38 1xfn s THR 103 Cb 0.11 -3.57 -0.04 0.00 1.34 0.00 0.00 72.50 70.34 1xfn s THR 103 CO 0.28 -0.05 0.08 -0.54 -0.54 0.00 0.00 174.62 173.86 1xfn s LYS 104 N -2.69 3.02 0.06 3.99 1.02 -1.26 -1.39 119.74 122.48 1xfn s LYS 104 Ca 0.61 -0.54 -0.04 0.00 0.02 0.00 0.00 55.97 56.02 1xfn s LYS 104 Cb -0.22 -2.82 -0.02 0.00 -0.52 0.00 0.00 37.83 34.24 1xfn s LYS 104 CO 0.28 0.62 0.05 0.54 -0.92 0.00 0.00 175.35 175.92 1xfn s VAL 105 N -1.25 0.18 -0.13 3.17 0.11 0.56 -4.61 120.40 118.43 1xfn s VAL 105 Ca 0.25 -1.48 -0.01 0.00 -2.93 0.00 0.00 61.98 57.82 1xfn s VAL 105 Cb -0.12 -1.32 -0.02 0.00 -1.53 0.00 0.00 36.38 33.39 1xfn s VAL 105 CO 0.17 -0.81 -0.11 -0.75 -3.33 0.00 0.00 175.10 170.26 1xfn s LYS 106 N -3.60 3.35 -0.02 1.54 2.20 0.89 -0.42 119.74 123.68 1xfn s LYS 106 Ca 0.04 -0.64 0.07 0.00 -0.36 0.00 0.00 55.97 55.08 1xfn s LYS 106 Cb 0.05 -2.68 -0.02 0.00 -1.51 0.00 0.00 37.83 33.68 1xfn s LYS 106 CO -0.09 0.28 -0.25 0.54 -0.36 0.00 0.00 175.35 175.47 1xfn s VAL 107 N 0.20 1.97 -0.30 4.02 0.11 0.74 -1.02 120.40 126.11 1xfn s VAL 107 Ca -0.06 -1.06 0.03 0.00 -2.93 0.00 0.00 61.98 57.96 1xfn s VAL 107 Cb -0.15 -1.64 0.08 0.00 -1.53 0.00 0.00 36.38 33.15 1xfn s VAL 107 CO 0.04 0.56 -0.01 -2.28 -3.33 0.00 0.00 175.10 170.08 1xfn s HIS 108 N -0.52 3.30 -0.04 1.54 2.46 0.14 -1.05 115.29 121.11 1xfn s HIS 108 Ca 0.08 -2.56 -0.03 0.00 0.47 0.00 0.00 55.06 53.02 1xfn s HIS 108 Cb -0.10 -2.37 -0.04 0.00 -0.13 0.00 0.00 32.58 29.94 1xfn s HIS 108 CO -0.00 -0.90 0.11 0.00 -2.47 0.00 0.00 174.74 171.47 1xfn s MET 109 N 1.07 3.22 -0.06 2.88 0.23 0.15 -0.52 119.30 126.28 1xfn s MET 109 Ca 0.03 -0.36 -0.14 0.00 -1.03 0.00 0.00 55.69 54.19 1xfn s MET 109 Cb -0.19 -2.98 0.03 0.00 -1.53 0.00 0.00 34.83 30.16 1xfn s MET 109 CO -0.08 0.69 0.33 0.15 -2.03 0.00 0.00 175.02 174.08 1xfn s LYS 110 N -1.50 0.58 0.41 3.16 1.02 -0.52 -1.00 119.74 121.89 1xfn s LYS 110 Ca 0.21 0.05 -0.24 0.00 0.02 0.00 0.00 55.97 56.01 1xfn s LYS 110 Cb -0.12 0.26 -0.09 0.00 -0.52 0.00 0.00 37.83 37.36 1xfn s LYS 110 CO 0.11 -0.14 1.05 0.21 -0.92 0.00 0.00 175.35 175.66 1xfn s LYS 111 N -0.79 4.13 0.00 1.68 2.20 -1.26 0.92 119.74 126.63 1xfn s LYS 111 Ca -0.09 1.50 0.00 0.00 -0.36 0.00 0.00 55.97 57.02 1xfn s LYS 111 Cb -0.04 -2.50 0.00 0.00 -1.51 0.00 0.00 37.83 33.78 1xfn s LYS 111 CO 0.03 -0.17 0.00 0.00 -0.36 0.00 0.00 175.35 174.85 1xfn n ALA 112 N -0.15 0.00 -3.17 3.13 0.00 -0.11 -4.77 120.51 115.44 1xfn n ALA 112 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.49 1xfn n ALA 112 Cb 0.50 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.95 1xfn n ALA 112 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 177.50 178.97 1xfn n LEU 113 N 0.00 0.00 -2.55 0.00 -0.00 -1.26 -4.15 117.00 109.05 1xfn n LEU 113 Ca 0.00 0.00 -0.04 0.00 -0.00 0.00 0.00 56.01 55.97 1xfn n LEU 113 Cb 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 43.42 43.44 1xfn n LEU 113 CO 0.00 0.00 0.13 -1.20 -0.00 0.00 0.00 177.39 176.32 1xfn n SER 114 N -1.46 -5.36 0.00 1.45 7.64 -1.26 -3.94 113.62 110.68 1xfn n SER 114 Ca 0.00 -0.23 0.00 0.00 1.01 0.00 0.00 58.87 59.65 1xfn n SER 114 Cb 0.00 -3.64 0.00 0.00 -1.01 0.00 0.00 64.21 59.56 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 -1.42 0.33 3.17 0.23 0.00 -1.26 -4.75 105.19 101.50 1xfn n GLY 115 Ca -0.02 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.77 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 -6.76 -3.66 1.61 9.92 -1.25 -5.05 116.55 111.35 1xfn n ASP 116 Ca 0.00 0.20 -0.17 0.00 -0.53 0.00 0.00 54.79 54.29 1xfn n ASP 116 Cb 0.00 -3.56 -0.09 0.00 -0.64 0.00 0.00 41.12 36.83 1xfn n ASP 116 CO 0.00 0.00 0.00 -0.44 0.13 0.00 0.00 177.20 176.89 1xfn s SER 117 N -2.04 1.18 0.03 -2.24 0.01 -1.26 -4.66 113.70 104.71 1xfn s SER 117 Ca 0.31 -1.63 0.01 0.00 1.31 0.00 0.00 55.95 55.95 1xfn s SER 117 Cb -0.06 0.49 -0.04 0.00 0.21 0.00 0.00 66.02 66.63 1xfn s SER 117 CO 0.82 -0.98 0.08 -0.31 0.41 0.00 0.00 173.24 173.26 1xfn s TYR 118 N -3.69 3.25 -0.47 2.43 1.51 0.30 -0.93 117.35 119.75 1xfn s TYR 118 Ca 0.40 0.15 -0.13 0.00 -1.01 0.00 0.00 57.07 56.48 1xfn s TYR 118 Cb 0.04 -1.69 0.09 0.00 -0.11 0.00 0.00 41.96 40.29 1xfn s TYR 118 CO 0.22 0.54 0.37 -1.58 -1.11 0.00 0.00 175.55 173.99 1xfn s TRP 119 N -1.28 3.30 -0.45 2.71 0.52 0.26 -1.48 118.94 122.51 1xfn s TRP 119 Ca 0.26 -1.33 -0.12 0.00 0.02 0.00 0.00 56.10 54.93 1xfn s TRP 119 Cb -0.12 -3.30 0.08 0.00 -1.15 0.00 0.00 33.47 28.97 1xfn s TRP 119 CO 0.18 -0.89 0.34 0.54 0.02 0.00 0.00 176.95 177.13 1xfn s VAL 120 N 1.53 4.74 -0.12 4.03 0.11 -0.01 -1.44 120.40 129.24 1xfn s VAL 120 Ca 0.04 -1.27 -0.06 0.00 -2.93 0.00 0.00 61.98 57.77 1xfn s VAL 120 Cb -0.25 -3.88 -0.04 0.00 -1.53 0.00 0.00 36.38 30.67 1xfn s VAL 120 CO 0.03 -0.57 0.09 -0.36 -3.33 0.00 0.00 175.10 170.96 1xfn s PHE 121 N 1.53 3.40 0.17 1.54 0.40 0.32 -0.45 117.98 124.90 1xfn s PHE 121 Ca 0.04 0.35 0.08 0.00 -0.60 0.00 0.00 56.93 56.80 1xfn s PHE 121 Cb -0.24 -1.93 -0.04 0.00 0.51 0.00 0.00 43.02 41.32 1xfn s PHE 121 CO 0.04 0.55 -0.06 0.14 0.70 0.00 0.00 175.22 176.59 1xfn s VAL 122 N -0.70 3.40 -0.07 -0.44 -7.23 -0.66 0.26 120.40 114.96 1xfn s VAL 122 Ca 0.12 -1.54 -0.29 0.00 -1.81 0.00 0.00 61.98 58.45 1xfn s VAL 122 Cb -0.12 -2.69 0.10 0.00 0.56 0.00 0.00 36.38 34.24 1xfn s VAL 122 CO 0.03 -0.09 0.85 -1.59 -0.31 0.00 0.00 175.10 173.98 1xfn s LYS 123 N -2.83 0.83 -0.69 4.82 -2.85 -0.19 -3.80 119.74 115.03 1xfn s LYS 123 Ca 0.26 0.03 -0.26 0.00 -1.00 0.00 0.00 55.97 54.99 1xfn s LYS 123 Cb -0.09 0.39 -0.01 0.00 -2.06 0.00 0.00 37.83 36.06 1xfn s LYS 123 CO 0.16 -0.30 1.68 0.50 0.10 0.00 0.00 175.35 177.50 1xfn s ARG 124 N -1.81 2.83 0.00 1.78 3.52 -1.26 -0.07 118.95 123.94 1xfn s ARG 124 Ca -0.03 0.20 0.00 0.00 -0.13 0.00 0.00 55.73 55.77 1xfn s ARG 124 Cb -0.00 -4.43 0.00 0.00 -1.56 0.00 0.00 34.95 28.95 1xfn s ARG 124 CO 0.00 -2.60 0.00 0.28 -0.81 0.00 0.00 175.30 172.18