#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 0.42 -3.09 1.96 0.00 -1.26 -5.15 120.51 113.38 1xfn n ALA 27 Ca 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.34 1xfn n ALA 27 Cb 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.40 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 -1.90 -0.09 -0.17 0.00 -0.12 -1.26 -5.09 117.98 109.34 1xfn s PHE 28 Ca 0.00 -0.24 -0.07 0.00 -0.05 0.00 0.00 56.93 56.57 1xfn s PHE 28 Cb 0.00 0.28 -0.04 0.00 -0.63 0.00 0.00 43.02 42.63 1xfn s PHE 28 CO 0.00 -0.79 0.04 0.20 -0.05 0.00 0.00 175.22 174.62 1xfn s GLY 29 N -2.85 1.88 -0.25 1.99 0.00 -0.81 -4.37 107.32 102.90 1xfn s GLY 29 Ca 0.07 -0.76 -0.03 0.00 0.00 0.00 0.00 44.72 44.01 1xfn s GLY 29 CO -0.07 0.02 0.09 0.00 0.00 0.00 0.00 173.10 173.14 1xfn s ALA 30 N 0.32 1.01 0.26 3.20 0.00 -1.26 -1.39 121.76 123.91 1xfn s ALA 30 Ca 0.02 -1.07 0.10 0.00 0.00 0.00 0.00 51.96 51.00 1xfn s ALA 30 Cb -0.13 -1.36 -0.04 0.00 0.00 0.00 0.00 23.12 21.59 1xfn s ALA 30 CO 0.01 -1.46 -0.01 0.42 0.00 0.00 0.00 175.76 174.72 1xfn s ILE 31 N 1.88 3.44 -0.13 0.00 1.01 0.57 -1.18 121.20 126.78 1xfn s ILE 31 Ca 0.05 -1.90 -0.01 0.00 0.00 0.00 0.00 60.65 58.79 1xfn s ILE 31 Cb -0.17 -2.83 0.04 0.00 0.01 0.00 0.00 42.46 39.51 1xfn s ILE 31 CO -0.21 -0.36 -0.03 -1.58 0.00 0.00 0.00 174.94 172.76 1xfn s GLN 32 N -3.64 1.08 0.34 2.79 0.74 -0.79 -0.13 119.66 120.05 1xfn s GLN 32 Ca 0.31 -0.27 0.08 0.00 0.05 0.00 0.00 55.36 55.54 1xfn s GLN 32 Cb -0.07 -1.64 -0.04 0.00 1.10 0.00 0.00 33.01 32.36 1xfn s GLN 32 CO 0.20 -0.40 0.12 -0.51 -0.55 0.00 0.00 175.29 174.15 1xfn s LEU 33 N 1.79 3.21 0.38 3.68 1.43 -0.40 -0.38 118.68 128.38 1xfn s LEU 33 Ca 0.03 -0.82 0.07 0.00 -1.03 0.00 0.00 54.13 52.38 1xfn s LEU 33 Cb -0.14 -1.67 -0.07 0.00 0.03 0.00 0.00 46.19 44.34 1xfn s LEU 33 CO -0.07 -0.30 -0.02 1.51 0.23 0.00 0.00 176.35 177.71 1xfn s ASP 34 N -3.83 3.63 0.60 2.29 -4.77 0.25 0.92 116.67 115.77 1xfn s ASP 34 Ca 0.37 -1.32 0.30 0.00 -3.30 0.00 0.00 52.55 48.60 1xfn s ASP 34 Cb -0.02 -0.34 1.63 0.00 -1.09 0.00 0.00 42.92 43.10 1xfn s ASP 34 CO 0.22 -0.40 2.02 1.23 0.70 0.00 0.00 175.17 178.95 1xfn h GLY 35 N 1.90 0.00 2.00 2.12 0.00 -1.88 0.35 103.07 107.56 1xfn h GLY 35 Ca -0.43 0.00 -0.03 0.00 0.00 0.00 0.00 47.33 46.87 1xfn h GLY 35 CO 0.76 0.00 -0.13 -0.55 0.00 0.00 0.00 176.54 176.63 1xfn h ASP 36 N 0.00 0.00 0.00 0.19 3.32 -1.95 -3.47 116.42 114.51 1xfn h ASP 36 Ca 0.11 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.16 1xfn h ASP 36 Cb 0.71 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.26 1xfn h ASP 36 CO -0.00 0.13 0.00 0.61 -1.72 0.00 0.00 179.24 178.25 1xfn n GLY 37 N 0.75 0.80 3.83 2.75 0.00 0.12 -5.00 105.19 108.45 1xfn n GLY 37 Ca 0.02 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.72 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 -1.98 6.50 0.06 1.61 0.01 -1.25 0.34 114.94 120.22 1xfn s ASN 38 Ca 0.00 1.67 -0.06 0.00 -0.71 0.00 0.00 52.86 53.76 1xfn s ASN 38 Cb 0.00 -2.52 -0.05 0.00 0.41 0.00 0.00 41.25 39.09 1xfn s ASN 38 CO 0.00 -0.67 0.31 -0.63 -1.51 0.00 0.00 177.10 174.59 1xfn s ILE 39 N -2.46 5.25 -0.25 0.60 1.01 0.48 -0.59 121.20 125.25 1xfn s ILE 39 Ca 0.61 0.09 -0.08 0.00 0.00 0.00 0.00 60.65 61.27 1xfn s ILE 39 Cb -0.11 -3.60 -0.12 0.00 0.01 0.00 0.00 42.46 38.63 1xfn s ILE 39 CO 0.28 0.23 -0.29 0.18 0.00 0.00 0.00 174.94 175.35 1xfn n LEU 40 N 0.69 2.13 -3.56 2.97 7.99 0.49 -3.09 117.00 124.62 1xfn n LEU 40 Ca -0.08 0.17 -0.07 0.00 -0.01 0.00 0.00 56.01 56.03 1xfn n LEU 40 Cb 0.52 -0.76 -0.03 0.00 -0.11 0.00 0.00 43.42 43.04 1xfn n LEU 40 CO 0.45 0.63 0.84 0.00 -1.51 0.00 0.00 177.39 177.80 1xfn s GLN 41 N -2.46 0.56 0.53 3.23 -2.07 -1.25 -4.77 119.66 113.43 1xfn s GLN 41 Ca -0.34 -0.14 0.05 0.00 -1.82 0.00 0.00 55.36 53.11 1xfn s GLN 41 Cb 0.12 0.26 0.03 0.00 -1.09 0.00 0.00 33.01 32.33 1xfn s GLN 41 CO 0.47 -0.23 0.37 0.71 -1.32 0.00 0.00 175.29 175.28 1xfn s TYR 42 N -2.42 1.73 0.56 9.60 4.12 -1.23 -1.89 117.35 127.83 1xfn s TYR 42 Ca 0.06 -0.82 0.06 0.00 0.02 0.00 0.00 57.07 56.39 1xfn s TYR 42 Cb -0.01 -1.91 0.06 0.00 -1.52 0.00 0.00 41.96 38.58 1xfn s TYR 42 CO -0.06 -0.39 0.51 1.21 0.02 0.00 0.00 175.55 176.85 1xfn s ASN 43 N -4.23 4.73 0.00 2.29 3.84 -0.33 -4.80 114.94 116.43 1xfn s ASN 43 Ca 0.33 -1.18 0.11 0.00 0.21 0.00 0.00 52.86 52.33 1xfn s ASN 43 Cb -0.02 0.47 0.48 0.00 -0.55 0.00 0.00 41.25 41.63 1xfn s ASN 43 CO 0.20 -1.21 1.34 0.00 -2.79 0.00 0.00 177.10 174.65 1xfn n ALA 44 N -1.91 1.53 0.33 1.71 0.00 -1.26 -3.21 120.51 117.69 1xfn n ALA 44 Ca 0.03 -0.04 -0.19 0.00 0.00 0.00 0.00 53.44 53.24 1xfn n ALA 44 Cb 0.64 -1.18 -0.10 0.00 0.00 0.00 0.00 19.45 18.81 1xfn n ALA 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1xfn h ALA 45 N 2.40 -1.19 0.00 0.00 0.00 -1.92 0.30 119.26 118.85 1xfn h ALA 45 Ca 0.00 -0.21 -0.04 0.00 0.00 0.00 0.00 54.91 54.66 1xfn h ALA 45 Cb 0.18 0.71 -0.01 0.00 0.00 0.00 0.00 17.79 18.67 1xfn h ALA 45 CO 0.00 -1.20 -0.20 0.93 0.00 0.00 0.00 179.25 178.78 1xfn h GLU 46 N -1.07 0.00 0.02 0.00 3.07 -1.79 0.53 114.58 115.34 1xfn h GLU 46 Ca -0.07 0.00 -0.00 0.00 -0.50 0.00 0.00 59.36 58.78 1xfn h GLU 46 Cb 0.90 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.82 1xfn h GLU 46 CO -0.02 0.20 -0.01 0.78 -1.40 0.00 0.00 179.01 178.56 1xfn h GLY 47 N 0.91 -0.03 0.90 -3.84 0.00 -1.58 0.29 103.07 99.73 1xfn h GLY 47 Ca -0.00 0.01 -0.02 0.00 0.00 0.00 0.00 47.33 47.32 1xfn h GLY 47 CO 0.03 -0.01 -0.23 -1.80 0.00 0.00 0.00 176.54 174.53 1xfn h ASP 48 N -0.34 -0.54 -1.47 0.19 -0.00 0.43 -2.98 116.42 111.71 1xfn h ASP 48 Ca -0.00 -0.03 -0.76 0.00 -0.00 0.00 0.00 57.03 56.24 1xfn h ASP 48 Cb 0.32 0.14 -0.16 0.00 -0.00 0.00 0.00 39.33 39.63 1xfn h ASP 48 CO 0.00 -0.31 1.99 -0.38 -0.00 0.00 0.00 179.24 180.55 1xfn n ILE 49 N -5.32 4.63 -1.22 2.25 5.41 0.18 -4.93 119.36 120.35 1xfn n ILE 49 Ca -0.11 -4.53 -0.19 0.00 1.00 0.00 0.00 62.75 58.92 1xfn n ILE 49 Cb 0.29 -2.27 -0.18 0.00 -0.71 0.00 0.00 39.64 36.77 1xfn n ILE 49 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 176.55 176.96 1xfn n THR 50 N 2.79 0.00 -0.06 1.39 -1.04 -0.94 -4.57 114.28 111.85 1xfn n THR 50 Ca 0.43 -0.39 -0.08 0.00 -2.04 0.00 0.00 64.05 61.97 1xfn n THR 50 Cb 0.34 -0.02 -0.03 0.00 -1.82 0.00 0.00 70.33 68.80 1xfn n THR 50 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1xfn n GLY 51 N 4.53 -0.42 3.48 3.41 0.00 0.97 -5.01 105.19 112.15 1xfn n GLY 51 Ca 0.55 -0.25 -0.10 0.00 0.00 0.00 0.00 46.02 46.23 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 -2.69 1.41 0.07 1.61 1.81 -1.24 -5.06 118.95 114.86 1xfn s ARG 52 Ca -0.23 -1.27 -0.17 0.00 -1.72 0.00 0.00 55.73 52.34 1xfn s ARG 52 Cb 0.04 0.43 -0.06 0.00 -0.45 0.00 0.00 34.95 34.90 1xfn s ARG 52 CO 0.34 -0.56 0.52 -0.51 -0.68 0.00 0.00 175.30 174.41 1xfn s ASP 53 N -3.02 6.95 0.59 0.23 1.01 -1.26 -3.68 116.67 117.48 1xfn s ASP 53 Ca 0.23 1.14 0.28 0.00 0.71 0.00 0.00 52.55 54.92 1xfn s ASP 53 Cb 0.01 -2.32 1.63 0.00 1.01 0.00 0.00 42.92 43.26 1xfn s ASP 53 CO 0.07 0.25 2.09 -0.65 0.21 0.00 0.00 175.17 177.14 1xfn h PRO 54 N 4.36 0.00 -0.41 8.23 0.11 -1.87 -0.82 132.00 141.59 1xfn h PRO 54 Ca -0.50 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.61 1xfn h PRO 54 Cb 1.21 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.32 1xfn h PRO 54 CO 0.63 0.00 0.00 1.63 -0.21 0.00 0.00 178.00 180.05 1xfn n LYS 55 N -3.84 2.42 -0.20 1.05 4.76 -1.26 -3.52 118.16 117.57 1xfn n LYS 55 Ca 0.02 -2.20 0.10 0.00 -2.87 0.00 0.00 58.31 53.37 1xfn n LYS 55 Cb 0.35 -1.44 0.21 0.00 -1.84 0.00 0.00 35.03 32.31 1xfn n LYS 55 CO 0.00 0.00 0.00 1.04 -1.37 0.00 0.00 177.40 177.07 1xfn n GLN 56 N 1.22 2.42 -2.00 1.97 1.13 -0.31 -4.43 117.38 117.37 1xfn n GLN 56 Ca 0.17 -2.21 -0.25 0.00 -1.94 0.00 0.00 57.00 52.77 1xfn n GLN 56 Cb 0.53 -1.46 0.02 0.00 0.11 0.00 0.00 30.24 29.45 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 1.30 2.62 -3.10 5.09 0.24 -1.24 -4.91 118.33 118.33 1xfn n VAL 57 Ca 0.18 -4.17 -0.42 0.00 -2.04 0.00 0.00 64.34 57.88 1xfn n VAL 57 Cb 0.55 -1.15 -0.07 0.00 -1.47 0.00 0.00 33.84 31.70 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 -4.70 4.84 -0.17 1.34 -1.09 -1.26 -3.58 121.20 116.57 1xfn s ILE 58 Ca 0.52 0.37 0.00 0.00 -2.23 0.00 0.00 60.65 59.31 1xfn s ILE 58 Cb 0.42 -4.16 0.00 0.00 -1.58 0.00 0.00 42.46 37.14 1xfn s ILE 58 CO 0.01 -0.48 0.00 0.61 -1.23 0.00 0.00 174.94 173.86 1xfn n GLY 59 N 4.86 0.42 3.65 6.18 0.00 -1.18 -4.97 105.19 114.15 1xfn n GLY 59 Ca -0.01 -0.11 -0.41 0.00 0.00 0.00 0.00 46.02 45.50 1xfn n GLY 59 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1xfn s LYS 60 N -1.21 4.18 -0.35 1.61 2.47 -1.24 -4.82 119.74 120.39 1xfn s LYS 60 Ca 0.00 0.70 -0.29 0.00 -1.56 0.00 0.00 55.97 54.82 1xfn s LYS 60 Cb 0.00 -3.62 -0.01 0.00 -1.46 0.00 0.00 37.83 32.75 1xfn s LYS 60 CO 0.00 -0.37 1.57 1.21 0.16 0.00 0.00 175.35 177.93 1xfn s ASN 61 N 1.32 6.21 0.27 1.43 3.84 -1.26 -0.39 114.94 126.36 1xfn s ASN 61 Ca 0.30 1.13 0.00 0.00 0.21 0.00 0.00 52.86 54.50 1xfn s ASN 61 Cb -0.16 -2.53 0.53 0.00 -0.55 0.00 0.00 41.25 38.54 1xfn s ASN 61 CO 0.09 -1.48 1.81 0.15 -2.79 0.00 0.00 177.10 174.88 1xfn h PHE 62 N 11.39 1.01 -0.21 0.43 3.04 -0.41 0.34 116.94 132.52 1xfn h PHE 62 Ca -0.31 0.03 0.00 0.00 3.98 0.00 0.00 57.97 61.68 1xfn h PHE 62 Cb 1.13 -0.31 0.00 0.00 2.56 0.00 0.00 35.95 39.33 1xfn h PHE 62 CO 0.95 0.36 0.00 1.19 -2.02 0.00 0.00 178.31 178.79 1xfn n PHE 63 N -4.71 0.28 0.06 0.41 3.01 -1.26 -0.19 117.46 115.06 1xfn n PHE 63 Ca 0.18 -0.14 0.00 0.00 1.01 0.00 0.00 57.45 58.50 1xfn n PHE 63 Cb 0.37 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.84 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 0.12 0.00 -0.03 -1.08 3.00 -0.04 -4.15 118.16 115.98 1xfn n LYS 64 Ca 0.08 0.00 0.04 0.00 -0.00 0.00 0.00 58.31 58.43 1xfn n LYS 64 Cb 0.19 -0.31 -0.13 0.00 0.00 0.00 0.00 35.03 34.77 1xfn n LYS 64 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.40 177.15 1xfn n ASP 65 N -3.30 1.02 -0.55 3.14 8.00 0.99 -4.33 116.55 121.52 1xfn n ASP 65 Ca 0.00 0.00 0.06 0.00 0.71 0.00 0.00 54.79 55.56 1xfn n ASP 65 Cb 0.00 1.54 0.15 0.00 -0.02 0.00 0.00 41.12 42.80 1xfn n ASP 65 CO 0.00 0.00 0.00 0.52 -0.39 0.00 0.00 177.20 177.33 1xfn n VAL 66 N -2.24 1.42 0.00 2.53 0.31 -1.11 -4.81 118.33 114.43 1xfn n VAL 66 Ca -0.10 -1.34 0.00 0.00 -0.01 0.00 0.00 64.34 62.89 1xfn n VAL 66 Cb 0.61 0.23 0.00 0.00 -0.91 0.00 0.00 33.84 33.78 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 -0.10 0.00 0.31 3.52 0.00 0.73 -4.90 120.51 120.08 1xfn n ALA 67 Ca 0.13 0.00 0.15 0.00 0.00 0.00 0.00 53.44 53.72 1xfn n ALA 67 Cb 0.54 0.00 0.67 0.00 0.00 0.00 0.00 19.45 20.66 1xfn n ALA 67 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 1xfn h PRO 68 N 0.00 0.00 0.00 0.00 0.11 -1.76 -2.56 132.00 127.80 1xfn h PRO 68 Ca 0.00 0.00 -0.11 0.00 0.11 0.00 0.00 66.00 66.00 1xfn h PRO 68 Cb 0.00 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 31.09 1xfn h PRO 68 CO 0.00 0.00 -0.54 0.00 -0.21 0.00 0.00 178.00 177.25 1xfn h THR 70 N 0.00 1.63 -1.65 0.00 2.02 -1.77 -3.38 112.91 109.75 1xfn h THR 70 Ca -0.01 -3.29 -0.45 0.00 0.77 0.00 0.00 66.41 63.44 1xfn h THR 70 Cb 1.24 2.88 -0.01 0.00 -1.74 0.00 0.00 68.15 70.52 1xfn h THR 70 CO 0.07 0.94 1.44 -0.62 0.37 0.00 0.00 175.52 177.72 1xfn s ASP 71 N -6.87 4.71 -0.18 4.18 -1.08 -1.25 -1.47 116.67 114.71 1xfn s ASP 71 Ca -0.01 0.72 -0.30 0.00 -0.52 0.00 0.00 52.55 52.45 1xfn s ASP 71 Cb 0.09 -2.51 0.13 0.00 -1.46 0.00 0.00 42.92 39.17 1xfn s ASP 71 CO 0.84 -2.76 1.03 -0.55 0.52 0.00 0.00 175.17 174.25 1xfn s SER 72 N 10.63 -0.35 0.32 -0.34 0.15 -1.26 -4.88 113.70 117.97 1xfn s SER 72 Ca 0.86 0.40 0.12 0.00 0.70 0.00 0.00 55.95 58.03 1xfn s SER 72 Cb -0.15 0.31 1.02 0.00 -1.71 0.00 0.00 66.02 65.49 1xfn s SER 72 CO 0.22 -0.31 1.45 -2.65 1.20 0.00 0.00 173.24 173.16 1xfn n PRO 73 N 0.79 -0.06 -0.10 5.44 -0.01 -1.26 -0.68 135.00 139.11 1xfn n PRO 73 Ca -0.10 1.32 -0.17 0.00 -0.01 0.00 0.00 63.50 64.54 1xfn n PRO 73 Cb 0.58 -2.25 -0.08 0.00 -0.01 0.00 0.00 33.50 31.74 1xfn n PRO 73 CO 0.00 0.00 0.00 -0.85 -0.01 0.00 0.00 175.50 174.64 1xfn n GLU 74 N -5.20 0.53 0.32 -0.52 0.00 -1.26 -2.81 120.64 111.70 1xfn n GLU 74 Ca 0.29 0.50 -0.13 0.00 0.00 0.00 0.00 57.16 57.82 1xfn n GLU 74 Cb 0.99 -1.68 -0.06 0.00 0.00 0.00 0.00 31.44 30.69 1xfn n GLU 74 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 177.13 177.87 1xfn h PHE 75 N -1.00 -0.79 0.00 -1.84 0.05 -1.69 0.92 116.94 112.58 1xfn h PHE 75 Ca -0.28 -0.02 -0.07 0.00 3.82 0.00 0.00 57.97 61.43 1xfn h PHE 75 Cb 1.10 0.27 -0.01 0.00 2.00 0.00 0.00 35.95 39.30 1xfn h PHE 75 CO -0.05 -0.48 -0.32 -0.92 -0.18 0.00 0.00 178.31 176.35 1xfn h TYR 76 N -0.83 0.00 -0.37 -0.55 -0.00 0.25 -2.65 116.97 112.81 1xfn h TYR 76 Ca -0.08 0.00 -0.05 0.00 -0.00 0.00 0.00 58.73 58.60 1xfn h TYR 76 Cb 0.64 0.00 -0.02 0.00 -0.00 0.00 0.00 36.73 37.35 1xfn h TYR 76 CO 0.07 0.32 0.04 0.78 -0.00 0.00 0.00 178.16 179.37 1xfn h GLY 77 N 1.17 0.61 1.44 1.82 0.00 -1.12 -1.55 103.07 105.44 1xfn h GLY 77 Ca -0.00 -0.34 -0.23 0.00 0.00 0.00 0.00 47.33 46.76 1xfn h GLY 77 CO 0.04 0.32 -0.90 0.50 0.00 0.00 0.00 176.54 176.51 1xfn h LYS 78 N 0.55 0.52 -0.55 4.80 1.79 -0.47 -1.79 116.57 121.42 1xfn h LYS 78 Ca 0.12 -0.51 0.01 0.00 -2.18 0.00 0.00 60.65 58.09 1xfn h LYS 78 Cb 0.29 0.13 -0.03 0.00 -1.58 0.00 0.00 32.23 31.05 1xfn h LYS 78 CO 0.01 1.14 0.36 0.35 -1.08 0.00 0.00 179.45 180.23 1xfn h PHE 79 N 0.31 0.68 -0.01 -1.35 3.57 -1.30 -2.40 116.94 116.45 1xfn h PHE 79 Ca -0.08 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.44 1xfn h PHE 79 Cb 1.52 -0.23 0.00 0.00 2.79 0.00 0.00 35.95 40.03 1xfn h PHE 79 CO 0.07 0.43 -0.35 1.63 -2.23 0.00 0.00 178.31 177.86 1xfn n LYS 80 N -4.45 1.02 0.03 1.11 4.76 -0.62 -4.30 118.16 115.71 1xfn n LYS 80 Ca 0.05 -0.73 -0.12 0.00 -2.87 0.00 0.00 58.31 54.64 1xfn n LYS 80 Cb 0.06 -1.48 -0.08 0.00 -1.84 0.00 0.00 35.03 31.68 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 1.78 0.00 -0.22 1.97 4.22 -0.78 -1.97 114.58 119.59 1xfn h GLU 81 Ca 0.00 -0.00 -0.17 0.00 0.08 0.00 0.00 59.36 59.27 1xfn h GLU 81 Cb 0.62 -0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.86 1xfn h GLU 81 CO 0.00 0.11 -0.54 0.78 -2.18 0.00 0.00 179.01 177.18 1xfn h GLY 82 N -0.11 0.71 0.29 1.92 0.00 -1.75 -3.05 103.07 101.09 1xfn h GLY 82 Ca 0.00 -0.83 0.02 0.00 0.00 0.00 0.00 47.33 46.53 1xfn h GLY 82 CO -0.00 0.74 -0.37 -2.08 0.00 0.00 0.00 176.54 174.83 1xfn h VAL 83 N 0.50 0.22 0.00 4.60 2.07 -1.71 -0.83 116.25 121.11 1xfn h VAL 83 Ca 0.01 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.53 1xfn h VAL 83 Cb 1.10 0.22 0.00 0.00 -1.52 0.00 0.00 31.29 31.09 1xfn h VAL 83 CO 0.11 0.00 0.00 0.00 0.02 0.00 0.00 177.57 177.70 1xfn n ALA 84 N -2.80 1.75 -0.32 1.67 0.00 -0.75 -3.85 120.51 116.20 1xfn n ALA 84 Ca -0.06 0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.45 1xfn n ALA 84 Cb 0.36 -1.40 0.00 0.00 0.00 0.00 0.00 19.45 18.40 1xfn n ALA 84 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1xfn n SER 85 N -2.26 0.00 0.00 0.00 7.64 -0.87 -5.08 113.62 113.05 1xfn n SER 85 Ca 0.03 0.19 0.00 0.00 1.01 0.00 0.00 58.87 60.10 1xfn n SER 85 Cb 0.26 -0.34 0.00 0.00 -1.01 0.00 0.00 64.21 63.12 1xfn n SER 85 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1xfn n GLY 86 N 2.01 -2.00 3.71 0.23 0.00 -0.37 -5.11 105.19 103.66 1xfn n GLY 86 Ca 0.00 0.59 -0.31 0.00 0.00 0.00 0.00 46.02 46.30 1xfn n GLY 86 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1xfn s ASN 87 N -0.36 5.17 -0.36 1.61 0.01 -1.24 -4.80 114.94 114.98 1xfn s ASN 87 Ca 0.00 -0.10 0.00 0.00 -0.71 0.00 0.00 52.86 52.05 1xfn s ASN 87 Cb 0.00 -1.29 0.10 0.00 0.41 0.00 0.00 41.25 40.46 1xfn s ASN 87 CO 0.00 0.19 0.10 -0.22 -1.51 0.00 0.00 177.10 175.67 1xfn s LEU 88 N -2.20 4.81 -0.43 0.60 0.20 -1.26 -4.55 118.68 115.84 1xfn s LEU 88 Ca 0.26 -1.95 0.05 0.00 0.69 0.00 0.00 54.13 53.17 1xfn s LEU 88 Cb -0.12 -1.72 0.17 0.00 -0.43 0.00 0.00 46.19 44.09 1xfn s LEU 88 CO 0.18 -0.43 0.48 0.20 -0.29 0.00 0.00 176.35 176.49 1xfn s ASN 89 N 1.37 0.35 0.17 3.68 0.01 -1.21 0.42 114.94 119.74 1xfn s ASN 89 Ca 0.07 -2.17 0.07 0.00 -0.71 0.00 0.00 52.86 50.11 1xfn s ASN 89 Cb -0.21 0.65 -0.04 0.00 0.41 0.00 0.00 41.25 42.06 1xfn s ASN 89 CO -0.05 -0.16 -0.14 0.42 -1.51 0.00 0.00 177.10 175.66 1xfn s THR 90 N 0.74 1.57 -0.14 1.60 -4.23 -0.11 -4.95 115.64 110.13 1xfn s THR 90 Ca 0.27 -2.06 -0.03 0.00 -1.18 0.00 0.00 61.69 58.69 1xfn s THR 90 Cb -0.03 -1.89 0.05 0.00 1.34 0.00 0.00 72.50 71.97 1xfn s THR 90 CO -0.10 -0.56 0.05 0.00 -0.54 0.00 0.00 174.62 173.47 1xfn s MET 91 N -3.39 0.33 0.16 3.99 0.23 -1.26 0.54 119.30 119.90 1xfn s MET 91 Ca 0.18 -0.07 0.01 0.00 -1.03 0.00 0.00 55.69 54.78 1xfn s MET 91 Cb -0.01 -1.52 -0.04 0.00 -1.53 0.00 0.00 34.83 31.72 1xfn s MET 91 CO 0.05 -0.53 0.02 -0.59 -2.03 0.00 0.00 175.02 171.94 1xfn s PHE 92 N 2.03 1.09 -0.23 3.16 -0.12 -0.47 -4.92 117.98 118.51 1xfn s PHE 92 Ca 0.02 -1.10 -0.07 0.00 -0.05 0.00 0.00 56.93 55.74 1xfn s PHE 92 Cb -0.15 -0.62 -0.03 0.00 -0.63 0.00 0.00 43.02 41.59 1xfn s PHE 92 CO -0.07 -0.32 0.05 -1.21 -0.05 0.00 0.00 175.22 173.62 1xfn s GLU 93 N -3.96 3.67 0.17 1.99 8.01 -1.26 0.07 118.70 127.40 1xfn s GLU 93 Ca 0.24 -0.48 -0.05 0.00 0.01 0.00 0.00 54.97 54.69 1xfn s GLU 93 Cb 0.07 -3.25 -0.02 0.00 -4.31 0.00 0.00 34.13 26.61 1xfn s GLU 93 CO 0.03 -0.10 0.21 0.71 0.01 0.00 0.00 175.26 176.12 1xfn s TYR 94 N 1.35 0.70 0.15 1.61 1.51 -0.55 -4.94 117.35 117.18 1xfn s TYR 94 Ca 0.05 -1.04 0.04 0.00 -1.01 0.00 0.00 57.07 55.11 1xfn s TYR 94 Cb -0.15 -0.26 -0.04 0.00 -0.11 0.00 0.00 41.96 41.40 1xfn s TYR 94 CO 0.03 -0.68 0.18 -0.08 -1.11 0.00 0.00 175.55 173.89 1xfn s THR 95 N -4.04 4.79 -0.31 -0.71 -1.32 -1.26 -2.18 115.64 110.62 1xfn s THR 95 Ca 0.25 -0.90 0.04 0.00 -1.21 0.00 0.00 61.69 59.87 1xfn s THR 95 Cb 0.05 -3.44 0.09 0.00 -1.51 0.00 0.00 72.50 67.69 1xfn s THR 95 CO 0.05 -0.07 -0.00 -0.36 -2.21 0.00 0.00 174.62 172.02 1xfn s PHE 96 N -1.70 3.56 0.00 9.09 0.08 -1.11 -4.99 117.98 122.91 1xfn s PHE 96 Ca 0.32 -2.75 0.00 0.00 0.12 0.00 0.00 56.93 54.62 1xfn s PHE 96 Cb -0.11 -2.57 0.00 0.00 -0.57 0.00 0.00 43.02 39.78 1xfn s PHE 96 CO 0.25 -0.92 0.00 -3.47 -0.10 0.00 0.00 175.22 170.98 1xfn n ASP 97 N 4.32 0.00 0.00 1.36 -0.08 -1.26 -3.97 116.55 116.92 1xfn n ASP 97 Ca -0.02 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.26 1xfn n ASP 97 Cb 0.42 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.88 1xfn n ASP 97 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1xfn n TYR 98 N 0.00 0.00 0.05 -0.67 4.19 -1.26 -1.83 117.16 117.64 1xfn n TYR 98 Ca 0.00 0.00 0.01 0.00 3.31 0.00 0.00 57.90 61.22 1xfn n TYR 98 Cb 0.00 0.00 0.00 0.00 0.49 0.00 0.00 39.34 39.83 1xfn n TYR 98 CO 0.00 0.00 0.00 0.00 0.91 0.00 0.00 176.86 177.77 1xfn n GLN 99 N 0.00 0.77 -4.31 2.98 -0.00 -1.26 -5.01 117.38 110.55 1xfn n GLN 99 Ca 0.00 -0.45 -0.29 0.00 -0.00 0.00 0.00 57.00 56.26 1xfn n GLN 99 Cb 0.00 -0.92 -0.11 0.00 -0.00 0.00 0.00 30.24 29.21 1xfn n GLN 99 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 177.06 178.47 1xfn s MET 100 N -0.32 1.81 0.41 2.61 1.75 -0.76 -5.11 119.30 119.70 1xfn s MET 100 Ca 0.01 -1.23 -0.26 0.00 -1.25 0.00 0.00 55.69 52.97 1xfn s MET 100 Cb 0.01 -2.10 -0.10 0.00 2.84 0.00 0.00 34.83 35.48 1xfn s MET 100 CO 0.02 0.46 1.23 -2.37 -0.65 0.00 0.00 175.02 173.72 1xfn n THR 101 N 0.60 2.49 -0.90 10.11 5.66 -1.26 -4.26 114.28 126.71 1xfn n THR 101 Ca -0.14 -0.50 -0.39 0.00 -3.05 0.00 0.00 64.05 59.97 1xfn n THR 101 Cb 0.53 -1.50 -0.10 0.00 -1.55 0.00 0.00 70.33 67.71 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 0.11 0.43 -2.88 1.09 -0.04 -1.26 -4.54 135.00 127.91 1xfn n PRO 102 Ca 0.07 -1.38 -0.37 0.00 -0.04 0.00 0.00 63.50 61.78 1xfn n PRO 102 Cb 0.39 -2.89 -0.06 0.00 -0.04 0.00 0.00 33.50 30.90 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 8.45 4.32 -0.28 0.52 -4.23 -1.25 -4.90 115.64 118.27 1xfn s THR 103 Ca 0.68 1.66 -0.07 0.00 -1.18 0.00 0.00 61.69 62.78 1xfn s THR 103 Cb 0.11 -3.97 -0.01 0.00 1.34 0.00 0.00 72.50 69.97 1xfn s THR 103 CO 0.26 0.17 0.08 -0.54 -0.54 0.00 0.00 174.62 174.06 1xfn s LYS 104 N -2.01 3.38 0.29 3.99 3.01 -1.26 -2.75 119.74 124.39 1xfn s LYS 104 Ca 0.48 -0.66 0.06 0.00 -1.01 0.00 0.00 55.97 54.83 1xfn s LYS 104 Cb -0.18 -3.37 -0.06 0.00 -1.01 0.00 0.00 37.83 33.21 1xfn s LYS 104 CO 0.23 -0.32 -0.02 0.14 0.51 0.00 0.00 175.35 175.88 1xfn s VAL 105 N 1.57 1.52 -0.20 3.17 -7.23 -0.92 -4.53 120.40 113.78 1xfn s VAL 105 Ca 0.05 -2.08 -0.08 0.00 -1.81 0.00 0.00 61.98 58.06 1xfn s VAL 105 Cb -0.16 -2.55 -0.04 0.00 0.56 0.00 0.00 36.38 34.19 1xfn s VAL 105 CO 0.03 -0.22 0.07 -0.75 -0.31 0.00 0.00 175.10 173.93 1xfn s LYS 106 N -3.77 3.95 -0.05 4.82 2.20 0.86 -1.48 119.74 126.28 1xfn s LYS 106 Ca 0.31 -0.35 0.05 0.00 -0.36 0.00 0.00 55.97 55.62 1xfn s LYS 106 Cb 0.05 -3.26 -0.02 0.00 -1.51 0.00 0.00 37.83 33.09 1xfn s LYS 106 CO 0.13 0.20 -0.19 0.54 -0.36 0.00 0.00 175.35 175.67 1xfn s VAL 107 N 0.57 2.68 -0.23 4.02 0.11 0.11 -1.33 120.40 126.33 1xfn s VAL 107 Ca 0.04 -0.86 -0.00 0.00 -2.93 0.00 0.00 61.98 58.22 1xfn s VAL 107 Cb -0.13 -2.02 0.03 0.00 -1.53 0.00 0.00 36.38 32.74 1xfn s VAL 107 CO 0.01 0.58 -0.11 -2.28 -3.33 0.00 0.00 175.10 169.98 1xfn s HIS 108 N -0.59 3.03 -0.23 1.54 2.46 0.19 -1.37 115.29 120.31 1xfn s HIS 108 Ca 0.09 -1.70 -0.10 0.00 0.47 0.00 0.00 55.06 53.82 1xfn s HIS 108 Cb -0.11 -2.00 -0.05 0.00 -0.13 0.00 0.00 32.58 30.29 1xfn s HIS 108 CO 0.01 -0.77 0.15 -1.64 -2.47 0.00 0.00 174.74 170.01 1xfn s MET 109 N 1.28 4.08 -0.06 2.88 -1.94 0.19 -0.70 119.30 125.03 1xfn s MET 109 Ca -0.00 -0.27 -0.03 0.00 -1.71 0.00 0.00 55.69 53.69 1xfn s MET 109 Cb -0.16 -3.49 0.04 0.00 2.01 0.00 0.00 34.83 33.23 1xfn s MET 109 CO -0.07 0.12 0.11 0.15 -0.01 0.00 0.00 175.02 175.33 1xfn s LYS 110 N 0.87 -0.01 0.10 2.03 1.02 -0.80 -0.93 119.74 122.02 1xfn s LYS 110 Ca 0.07 0.45 -0.30 0.00 0.02 0.00 0.00 55.97 56.21 1xfn s LYS 110 Cb -0.13 -0.36 -0.07 0.00 -0.52 0.00 0.00 37.83 36.76 1xfn s LYS 110 CO 0.03 -0.29 1.22 0.21 -0.92 0.00 0.00 175.35 175.59 1xfn s LYS 111 N 2.06 4.44 0.00 1.68 2.20 0.17 0.85 119.74 131.14 1xfn s LYS 111 Ca 0.02 1.84 0.00 0.00 -0.36 0.00 0.00 55.97 57.46 1xfn s LYS 111 Cb -0.12 -3.30 0.00 0.00 -1.51 0.00 0.00 37.83 32.89 1xfn s LYS 111 CO -0.04 -0.23 0.00 0.00 -0.36 0.00 0.00 175.35 174.72 1xfn n ALA 112 N 3.53 0.00 -1.31 3.13 0.00 0.24 -4.90 120.51 121.20 1xfn n ALA 112 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.52 1xfn n ALA 112 Cb 0.45 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.90 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 0.00 0.00 7.94 -1.26 -3.11 117.00 120.57 1xfn n LEU 113 Ca 0.00 0.68 0.00 0.00 -1.11 0.00 0.00 56.01 55.58 1xfn n LEU 113 Cb 0.00 -1.02 0.00 0.00 0.53 0.00 0.00 43.42 42.93 1xfn n LEU 113 CO 0.00 -0.92 0.00 -1.20 -1.11 0.00 0.00 177.39 174.16 1xfn n SER 114 N 1.74 0.00 0.00 1.96 7.64 -1.26 -3.43 113.62 120.27 1xfn n SER 114 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 1xfn n SER 114 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 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 0.00 0.08 2.50 0.23 0.00 -1.26 -4.84 105.19 101.91 1xfn n GLY 115 Ca 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.81 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 -5.62 -4.79 1.61 9.92 -1.22 -4.81 116.55 111.65 1xfn n ASP 116 Ca 0.00 0.29 -0.28 0.00 -0.53 0.00 0.00 54.79 54.27 1xfn n ASP 116 Cb 0.00 -4.84 0.10 0.00 -0.64 0.00 0.00 41.12 35.74 1xfn n ASP 116 CO 0.00 0.00 0.00 -0.94 0.13 0.00 0.00 177.20 176.39 1xfn s SER 117 N -2.45 4.41 0.12 -2.24 1.04 -1.18 -4.14 113.70 109.25 1xfn s SER 117 Ca 0.00 0.52 0.07 0.00 0.48 0.00 0.00 55.95 57.02 1xfn s SER 117 Cb 0.00 -1.00 -0.04 0.00 0.10 0.00 0.00 66.02 65.08 1xfn s SER 117 CO 0.00 -1.91 -0.16 -0.31 0.98 0.00 0.00 173.24 171.84 1xfn s TYR 118 N -3.48 1.51 -0.41 5.02 1.51 0.26 -0.59 117.35 121.18 1xfn s TYR 118 Ca 0.63 -0.50 -0.15 0.00 -1.01 0.00 0.00 57.07 56.04 1xfn s TYR 118 Cb -0.10 -0.80 0.03 0.00 -0.11 0.00 0.00 41.96 40.99 1xfn s TYR 118 CO 0.48 0.18 0.30 -1.58 -1.11 0.00 0.00 175.55 173.81 1xfn s TRP 119 N -1.84 3.24 -0.44 2.71 0.52 0.25 -1.27 118.94 122.10 1xfn s TRP 119 Ca 0.08 -0.68 -0.14 0.00 0.02 0.00 0.00 56.10 55.38 1xfn s TRP 119 Cb -0.07 -2.65 0.06 0.00 -1.15 0.00 0.00 33.47 29.67 1xfn s TRP 119 CO 0.04 -0.62 0.34 0.54 0.02 0.00 0.00 176.95 177.26 1xfn s VAL 120 N 1.66 5.00 -0.13 4.03 0.11 0.81 -1.90 120.40 129.98 1xfn s VAL 120 Ca 0.05 -1.04 -0.06 0.00 -2.93 0.00 0.00 61.98 58.00 1xfn s VAL 120 Cb -0.20 -3.95 -0.04 0.00 -1.53 0.00 0.00 36.38 30.66 1xfn s VAL 120 CO 0.09 -0.49 0.07 -0.36 -3.33 0.00 0.00 175.10 171.08 1xfn s PHE 121 N 1.60 3.35 0.08 1.54 0.40 0.12 -0.31 117.98 124.77 1xfn s PHE 121 Ca 0.04 0.29 0.10 0.00 -0.60 0.00 0.00 56.93 56.75 1xfn s PHE 121 Cb -0.23 -1.94 -0.03 0.00 0.51 0.00 0.00 43.02 41.33 1xfn s PHE 121 CO 0.06 0.47 -0.26 0.14 0.70 0.00 0.00 175.22 176.34 1xfn s VAL 122 N -0.54 2.25 0.04 -0.44 -7.23 -0.48 0.52 120.40 114.51 1xfn s VAL 122 Ca 0.11 -1.54 -0.13 0.00 -1.81 0.00 0.00 61.98 58.61 1xfn s VAL 122 Cb -0.12 -1.94 0.02 0.00 0.56 0.00 0.00 36.38 34.90 1xfn s VAL 122 CO 0.02 0.24 0.27 -0.54 -0.31 0.00 0.00 175.10 174.78 1xfn s LYS 123 N -1.63 0.76 -0.26 4.82 1.02 -0.44 -1.93 119.74 122.08 1xfn s LYS 123 Ca 0.13 -0.50 -0.10 0.00 0.02 0.00 0.00 55.97 55.52 1xfn s LYS 123 Cb -0.10 0.33 -0.05 0.00 -0.52 0.00 0.00 37.83 37.49 1xfn s LYS 123 CO 0.04 -0.23 0.16 -0.98 -0.92 0.00 0.00 175.35 173.42 1xfn s ARG 124 N -2.40 3.95 0.00 1.68 1.70 -1.26 -0.10 118.95 122.52 1xfn s ARG 124 Ca -0.06 -0.33 0.24 0.00 -0.47 0.00 0.00 55.73 55.12 1xfn s ARG 124 Cb -0.02 -3.56 0.29 0.00 -0.57 0.00 0.00 34.95 31.10 1xfn s ARG 124 CO -0.03 -0.09 1.32 1.33 -1.08 0.00 0.00 175.30 176.75