#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 0.98 -2.09 -1.18 0.00 -1.26 -5.08 120.51 111.88 1xfn n ALA 27 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 53.44 53.09 1xfn n ALA 27 Cb 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.39 1xfn n ALA 27 CO 0.00 0.00 0.00 -0.59 0.00 0.00 0.00 177.50 176.91 1xfn s PHE 28 N 0.02 3.53 -0.35 0.00 -0.12 -1.26 -4.97 117.98 114.84 1xfn s PHE 28 Ca 0.00 1.35 -0.11 0.00 -0.05 0.00 0.00 56.93 58.12 1xfn s PHE 28 Cb 0.00 -2.61 0.01 0.00 -0.63 0.00 0.00 43.02 39.79 1xfn s PHE 28 CO 0.00 0.22 0.20 0.20 -0.05 0.00 0.00 175.22 175.79 1xfn s GLY 29 N -1.91 1.92 -0.18 1.99 0.00 -1.22 -4.67 107.32 103.25 1xfn s GLY 29 Ca 0.48 -1.57 -0.07 0.00 0.00 0.00 0.00 44.72 43.56 1xfn s GLY 29 CO 0.19 0.79 0.06 0.00 0.00 0.00 0.00 173.10 174.15 1xfn s ALA 30 N 1.61 3.39 0.10 3.20 0.00 -1.26 -0.68 121.76 128.11 1xfn s ALA 30 Ca 0.04 -0.76 0.08 0.00 0.00 0.00 0.00 51.96 51.31 1xfn s ALA 30 Cb -0.18 -1.92 -0.03 0.00 0.00 0.00 0.00 23.12 20.98 1xfn s ALA 30 CO 0.07 0.15 -0.20 0.42 0.00 0.00 0.00 175.76 176.20 1xfn s ILE 31 N 0.42 1.64 -0.18 0.00 1.01 0.12 -0.85 121.20 123.36 1xfn s ILE 31 Ca 0.03 -1.50 -0.01 0.00 0.00 0.00 0.00 60.65 59.16 1xfn s ILE 31 Cb -0.12 -1.50 -0.00 0.00 0.01 0.00 0.00 42.46 40.84 1xfn s ILE 31 CO 0.00 -0.07 -0.12 -1.58 0.00 0.00 0.00 174.94 173.18 1xfn s GLN 32 N -1.86 3.25 0.09 2.79 0.74 -0.28 0.09 119.66 124.48 1xfn s GLN 32 Ca 0.05 -0.71 0.03 0.00 0.05 0.00 0.00 55.36 54.78 1xfn s GLN 32 Cb -0.10 -2.76 -0.04 0.00 1.10 0.00 0.00 33.01 31.22 1xfn s GLN 32 CO 0.04 -0.08 -0.08 -0.48 -0.55 0.00 0.00 175.29 174.13 1xfn s LEU 33 N 1.10 2.42 0.38 3.68 2.34 -0.43 -0.29 118.68 127.89 1xfn s LEU 33 Ca 0.00 -0.84 0.07 0.00 0.06 0.00 0.00 54.13 53.42 1xfn s LEU 33 Cb -0.14 -0.18 -0.01 0.00 -0.56 0.00 0.00 46.19 45.30 1xfn s LEU 33 CO -0.03 -0.34 0.46 1.51 -1.06 0.00 0.00 176.35 176.89 1xfn s ASP 34 N -2.53 5.55 0.00 1.48 1.47 -0.14 0.73 116.67 123.22 1xfn s ASP 34 Ca 0.05 -0.44 0.02 0.00 1.18 0.00 0.00 52.55 53.36 1xfn s ASP 34 Cb -0.01 -0.84 0.12 0.00 -0.34 0.00 0.00 42.92 41.85 1xfn s ASP 34 CO -0.02 -0.58 0.74 0.61 0.68 0.00 0.00 175.17 176.60 1xfn n GLY 35 N -1.65 -0.21 0.01 2.12 0.00 -1.26 -0.49 105.19 103.71 1xfn n GLY 35 Ca 0.03 -0.01 0.07 0.00 0.00 0.00 0.00 46.02 46.12 1xfn n GLY 35 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1xfn n ASP 36 N -1.14 1.47 0.00 1.61 8.00 -1.26 -4.92 116.55 120.32 1xfn n ASP 36 Ca 0.01 -0.09 0.00 0.00 0.71 0.00 0.00 54.79 55.42 1xfn n ASP 36 Cb 0.01 1.61 0.00 0.00 -0.02 0.00 0.00 41.12 42.72 1xfn n ASP 36 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1xfn n GLY 37 N 1.62 1.54 3.76 0.44 0.00 0.36 -4.98 105.19 107.92 1xfn n GLY 37 Ca -0.02 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.60 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 -2.00 7.13 0.24 1.61 0.02 -1.25 -1.00 114.94 119.69 1xfn s ASN 38 Ca 0.00 1.35 -0.12 0.00 -1.02 0.00 0.00 52.86 53.07 1xfn s ASN 38 Cb 0.00 -2.43 -0.08 0.00 0.02 0.00 0.00 41.25 38.77 1xfn s ASN 38 CO 0.00 0.08 0.60 -0.63 0.02 0.00 0.00 177.10 177.18 1xfn s ILE 39 N -0.28 4.84 0.00 0.60 -1.09 -0.39 -0.97 121.20 123.91 1xfn s ILE 39 Ca 0.35 0.67 0.00 0.00 -2.23 0.00 0.00 60.65 59.44 1xfn s ILE 39 Cb -0.20 -3.64 0.00 0.00 -1.58 0.00 0.00 42.46 37.04 1xfn s ILE 39 CO 0.21 -0.05 0.00 0.18 -1.23 0.00 0.00 174.94 174.05 1xfn n LEU 40 N -0.04 0.00 -4.23 2.97 4.32 0.61 -3.29 117.00 117.34 1xfn n LEU 40 Ca 0.00 0.00 -0.30 0.00 -0.02 0.00 0.00 56.01 55.69 1xfn n LEU 40 Cb 0.52 0.00 -0.16 0.00 -1.62 0.00 0.00 43.42 42.16 1xfn n LEU 40 CO 0.44 -0.38 -0.55 -1.10 -1.22 0.00 0.00 177.39 174.58 1xfn s GLN 41 N -0.76 2.47 -0.02 3.23 -0.21 -1.25 -4.47 119.66 118.65 1xfn s GLN 41 Ca 0.00 -0.83 -0.02 0.00 0.02 0.00 0.00 55.36 54.53 1xfn s GLN 41 Cb 0.00 -2.05 -0.04 0.00 1.00 0.00 0.00 33.01 31.92 1xfn s GLN 41 CO 0.00 0.31 0.10 0.71 -2.12 0.00 0.00 175.29 174.29 1xfn s TYR 42 N -0.01 3.35 -2.08 0.91 4.12 -1.26 -1.12 117.35 121.26 1xfn s TYR 42 Ca -0.07 0.26 0.18 0.00 0.02 0.00 0.00 57.07 57.47 1xfn s TYR 42 Cb -0.14 -1.78 0.96 0.00 -1.52 0.00 0.00 41.96 39.49 1xfn s TYR 42 CO 0.04 0.58 1.64 -1.71 0.02 0.00 0.00 175.55 176.12 1xfn n ASN 43 N 1.30 0.48 0.00 2.29 5.15 -0.03 -4.88 115.26 119.56 1xfn n ASN 43 Ca -0.14 -1.52 0.00 0.00 -0.60 0.00 0.00 54.58 52.32 1xfn n ASN 43 Cb 0.53 -0.03 0.00 0.00 -0.53 0.00 0.00 39.78 39.75 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 -0.46 0.00 0.30 5.20 0.00 -1.26 -4.74 120.51 119.55 1xfn n ALA 44 Ca 0.14 0.00 0.18 0.00 0.00 0.00 0.00 53.44 53.76 1xfn n ALA 44 Cb 0.14 0.00 0.84 0.00 0.00 0.00 0.00 19.45 20.43 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 0.00 1.00 0.00 0.00 0.00 -1.89 -0.24 119.26 118.13 1xfn h ALA 45 Ca 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 54.91 54.87 1xfn h ALA 45 Cb 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 1xfn h ALA 45 CO 0.00 0.00 -0.20 1.49 0.00 0.00 0.00 179.25 180.54 1xfn h GLU 46 N 0.00 0.00 -0.57 0.00 4.22 -1.85 -2.06 114.58 114.32 1xfn h GLU 46 Ca 0.00 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.44 1xfn h GLU 46 Cb 0.25 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.50 1xfn h GLU 46 CO 0.00 0.20 0.00 0.41 -2.18 0.00 0.00 179.01 177.44 1xfn n GLY 47 N 0.02 1.70 0.17 1.92 0.00 -0.10 -4.16 105.19 104.73 1xfn n GLY 47 Ca -0.00 -0.56 -0.13 0.00 0.00 0.00 0.00 46.02 45.33 1xfn n GLY 47 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1xfn h ASP 48 N 2.79 0.53 0.05 1.61 1.82 -1.41 -2.56 116.42 119.25 1xfn h ASP 48 Ca 0.00 -0.45 -0.09 0.00 -0.39 0.00 0.00 57.03 56.10 1xfn h ASP 48 Cb 0.94 -0.15 0.01 0.00 0.68 0.00 0.00 39.33 40.81 1xfn h ASP 48 CO 0.11 0.87 -0.38 0.16 -1.61 0.00 0.00 179.24 178.40 1xfn h ILE 49 N 0.20 1.61 0.00 2.25 3.07 -1.78 -3.44 117.51 119.42 1xfn h ILE 49 Ca 0.04 -2.27 0.00 0.00 1.55 0.00 0.00 64.86 64.18 1xfn h ILE 49 Cb 0.70 3.09 0.00 0.00 -0.27 0.00 0.00 36.82 40.35 1xfn h ILE 49 CO 0.05 0.62 -0.33 0.41 -1.05 0.00 0.00 178.15 177.85 1xfn n THR 50 N -4.40 1.09 0.00 0.16 -1.04 -1.25 -5.14 114.28 103.70 1xfn n THR 50 Ca -0.11 0.28 0.00 0.00 -2.04 0.00 0.00 64.05 62.18 1xfn n THR 50 Cb 0.61 -1.77 0.00 0.00 -1.82 0.00 0.00 70.33 67.36 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 2.67 3.98 3.06 3.41 0.00 -0.96 -5.02 105.19 112.33 1xfn n GLY 51 Ca -0.05 -0.64 -0.09 0.00 0.00 0.00 0.00 46.02 45.25 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 -3.76 0.54 -0.26 1.61 1.81 -1.26 -4.82 118.95 112.80 1xfn s ARG 52 Ca 0.00 -1.01 -0.09 0.00 -1.72 0.00 0.00 55.73 52.91 1xfn s ARG 52 Cb 0.00 0.08 -0.04 0.00 -0.45 0.00 0.00 34.95 34.54 1xfn s ARG 52 CO 0.00 -0.07 0.13 -0.51 -0.68 0.00 0.00 175.30 174.17 1xfn s ASP 53 N -2.38 5.56 -0.02 0.23 1.01 -1.26 -4.84 116.67 114.97 1xfn s ASP 53 Ca -0.01 -0.11 -0.30 0.00 0.71 0.00 0.00 52.55 52.84 1xfn s ASP 53 Cb 0.01 -2.02 -0.08 0.00 1.01 0.00 0.00 42.92 41.84 1xfn s ASP 53 CO -0.06 -0.04 1.91 -2.84 0.21 0.00 0.00 175.17 174.35 1xfn s PRO 54 N 1.68 4.05 0.00 8.23 0.02 -1.26 -2.36 135.00 145.36 1xfn s PRO 54 Ca 0.07 2.43 0.00 0.00 0.02 0.00 0.00 61.00 63.52 1xfn s PRO 54 Cb -0.16 -4.14 0.00 0.00 0.02 0.00 0.00 34.50 30.23 1xfn s PRO 54 CO 0.07 -1.04 0.00 1.63 -0.33 0.00 0.00 177.00 177.33 1xfn n LYS 55 N 7.56 0.00 0.00 5.54 5.02 -1.26 -4.85 118.16 130.17 1xfn n LYS 55 Ca 0.20 0.00 0.14 0.00 -2.02 0.00 0.00 58.31 56.63 1xfn n LYS 55 Cb 0.42 -2.45 0.44 0.00 -0.02 0.00 0.00 35.03 33.42 1xfn n LYS 55 CO 0.00 0.00 0.00 1.04 -0.52 0.00 0.00 177.40 177.92 1xfn n GLN 56 N -2.48 1.54 -0.37 1.97 1.13 -0.99 -3.69 117.38 114.49 1xfn n GLN 56 Ca 0.00 -0.96 0.11 0.00 -1.94 0.00 0.00 57.00 54.21 1xfn n GLN 56 Cb 0.00 -1.48 0.31 0.00 0.11 0.00 0.00 30.24 29.18 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 0.11 0.99 -2.77 5.09 0.24 -1.26 -4.86 118.33 115.87 1xfn n VAL 57 Ca 0.17 -0.96 -0.41 0.00 -2.04 0.00 0.00 64.34 61.10 1xfn n VAL 57 Cb 0.38 0.45 -0.04 0.00 -1.47 0.00 0.00 33.84 33.16 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 -1.10 4.73 -1.16 1.34 1.01 -1.24 -2.45 121.20 122.32 1xfn s ILE 58 Ca 0.47 1.97 0.00 0.00 0.00 0.00 0.00 60.65 63.10 1xfn s ILE 58 Cb 0.25 -4.28 0.00 0.00 0.01 0.00 0.00 42.46 38.44 1xfn s ILE 58 CO 0.32 0.25 0.00 0.61 0.00 0.00 0.00 174.94 176.12 1xfn n GLY 59 N 2.61 1.08 3.51 6.18 0.00 -1.21 -4.96 105.19 112.41 1xfn n GLY 59 Ca 0.03 -0.50 -0.34 0.00 0.00 0.00 0.00 46.02 45.21 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 -3.13 3.48 -0.58 1.61 1.02 -1.03 -4.96 119.74 116.14 1xfn s LYS 60 Ca 0.00 -0.53 -0.22 0.00 0.02 0.00 0.00 55.97 55.24 1xfn s LYS 60 Cb 0.00 -2.84 0.06 0.00 -0.52 0.00 0.00 37.83 34.54 1xfn s LYS 60 CO 0.00 0.33 0.84 1.21 -0.92 0.00 0.00 175.35 176.81 1xfn s ASN 61 N 0.11 6.23 0.33 2.83 3.84 -1.26 -1.27 114.94 125.76 1xfn s ASN 61 Ca -0.01 -0.85 0.10 0.00 0.21 0.00 0.00 52.86 52.31 1xfn s ASN 61 Cb -0.14 -2.38 0.87 0.00 -0.55 0.00 0.00 41.25 39.06 1xfn s ASN 61 CO 0.03 -1.20 1.76 0.15 -2.79 0.00 0.00 177.10 175.05 1xfn h PHE 62 N 9.30 0.96 0.00 0.43 3.04 -1.43 0.72 116.94 129.96 1xfn h PHE 62 Ca -0.28 0.03 -0.01 0.00 3.98 0.00 0.00 57.97 61.70 1xfn h PHE 62 Cb 1.08 -0.28 -0.00 0.00 2.56 0.00 0.00 35.95 39.31 1xfn h PHE 62 CO 0.88 0.14 -0.04 0.74 -2.02 0.00 0.00 178.31 178.01 1xfn h PHE 63 N 0.62 0.00 0.00 0.41 -1.00 -1.77 -2.56 116.94 112.64 1xfn h PHE 63 Ca 0.60 0.00 -0.06 0.00 2.81 0.00 0.00 57.97 61.32 1xfn h PHE 63 Cb 1.14 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 40.69 1xfn h PHE 63 CO -0.00 0.04 -1.22 1.63 -1.61 0.00 0.00 178.31 177.15 1xfn n LYS 64 N -3.12 3.31 0.00 1.51 4.76 -0.56 -3.62 118.16 120.44 1xfn n LYS 64 Ca 0.03 -0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.47 1xfn n LYS 64 Cb 0.47 -1.08 0.00 0.00 -1.84 0.00 0.00 35.03 32.57 1xfn n LYS 64 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 1xfn n ASP 65 N -2.14 0.00 -1.57 4.39 2.03 0.24 -4.43 116.55 115.06 1xfn n ASP 65 Ca -0.05 0.02 0.10 0.00 0.52 0.00 0.00 54.79 55.38 1xfn n ASP 65 Cb 0.60 -0.04 0.36 0.00 -0.72 0.00 0.00 41.12 41.32 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 -1.05 1.69 -2.71 5.18 3.14 -1.25 -4.47 118.33 118.86 1xfn n VAL 66 Ca 0.00 -1.15 -0.06 0.00 -2.96 0.00 0.00 64.34 60.17 1xfn n VAL 66 Cb 0.00 0.19 0.06 0.00 -1.06 0.00 0.00 33.84 33.03 1xfn n VAL 66 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1xfn n ALA 67 N 1.25 -2.47 0.84 1.55 0.00 -0.96 -5.01 120.51 115.71 1xfn n ALA 67 Ca 0.26 -0.87 0.00 0.00 0.00 0.00 0.00 53.44 52.83 1xfn n ALA 67 Cb 0.85 -2.27 0.00 0.00 0.00 0.00 0.00 19.45 18.03 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 1.58 0.45 0.07 0.00 -0.04 -1.24 -2.16 135.00 133.65 1xfn n PRO 68 Ca 0.05 0.00 -0.08 0.00 -0.04 0.00 0.00 63.50 63.43 1xfn n PRO 68 Cb 0.67 -1.03 -0.12 0.00 -0.04 0.00 0.00 33.50 32.98 1xfn n PRO 68 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1xfn h THR 70 N 0.01 1.34 -1.78 0.00 1.35 -1.63 -3.41 112.91 108.79 1xfn h THR 70 Ca -0.02 -2.68 -0.48 0.00 -0.55 0.00 0.00 66.41 62.68 1xfn h THR 70 Cb 1.79 2.86 -0.01 0.00 -1.73 0.00 0.00 68.15 71.05 1xfn h THR 70 CO 0.14 0.80 1.52 -0.62 -0.25 0.00 0.00 175.52 177.11 1xfn s ASP 71 N -7.41 4.79 -0.04 5.36 -1.08 -1.24 -3.04 116.67 114.02 1xfn s ASP 71 Ca -0.08 0.78 -0.14 0.00 -0.52 0.00 0.00 52.55 52.59 1xfn s ASP 71 Cb 0.06 -2.51 0.03 0.00 -1.46 0.00 0.00 42.92 39.03 1xfn s ASP 71 CO 0.92 -2.66 0.32 -0.55 0.52 0.00 0.00 175.17 173.72 1xfn s SER 72 N 10.45 -0.23 0.55 -0.34 0.15 -1.26 -4.90 113.70 118.12 1xfn s SER 72 Ca 0.85 0.22 0.32 0.00 0.70 0.00 0.00 55.95 58.05 1xfn s SER 72 Cb -0.15 0.40 1.49 0.00 -1.71 0.00 0.00 66.02 66.04 1xfn s SER 72 CO 0.24 -0.38 1.86 -0.65 1.20 0.00 0.00 173.24 175.51 1xfn h PRO 73 N 4.24 0.00 0.00 5.44 0.11 -1.97 -1.04 132.00 138.78 1xfn h PRO 73 Ca -0.29 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.82 1xfn h PRO 73 Cb 1.18 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.29 1xfn h PRO 73 CO 0.38 0.00 -0.68 -0.85 -0.21 0.00 0.00 178.00 176.64 1xfn n GLU 74 N -4.16 0.48 0.06 1.05 0.28 -1.26 -4.03 120.64 113.06 1xfn n GLU 74 Ca 0.19 0.42 -0.13 0.00 -0.16 0.00 0.00 57.16 57.48 1xfn n GLU 74 Cb 1.00 -1.60 -0.09 0.00 1.43 0.00 0.00 31.44 32.18 1xfn n GLU 74 CO 0.00 0.00 0.00 0.35 -0.16 0.00 0.00 177.13 177.32 1xfn h PHE 75 N -1.00 -0.17 -0.23 -1.84 3.04 -1.76 -1.47 116.94 113.52 1xfn h PHE 75 Ca 0.00 -0.00 -0.05 0.00 3.98 0.00 0.00 57.97 61.90 1xfn h PHE 75 Cb 0.68 0.05 -0.01 0.00 2.56 0.00 0.00 35.95 39.23 1xfn h PHE 75 CO -0.29 0.23 -0.07 -0.92 -2.02 0.00 0.00 178.31 175.24 1xfn h TYR 76 N -0.61 0.36 -0.07 0.41 5.03 -1.11 -1.41 116.97 119.58 1xfn h TYR 76 Ca -0.02 -0.04 -0.05 0.00 2.58 0.00 0.00 58.73 61.21 1xfn h TYR 76 Cb 0.47 -0.11 -0.01 0.00 1.55 0.00 0.00 36.73 38.64 1xfn h TYR 76 CO 0.06 0.43 -0.17 0.78 -1.32 0.00 0.00 178.16 177.94 1xfn h GLY 77 N 0.76 0.12 1.75 1.82 0.00 -1.27 -2.31 103.07 103.95 1xfn h GLY 77 Ca 0.07 -0.07 -0.24 0.00 0.00 0.00 0.00 47.33 47.09 1xfn h GLY 77 CO 0.02 0.07 -1.17 0.50 0.00 0.00 0.00 176.54 175.95 1xfn h LYS 78 N 0.11 0.04 -0.04 4.80 1.79 -0.23 -3.20 116.57 119.83 1xfn h LYS 78 Ca 0.02 -0.07 -0.06 0.00 -2.18 0.00 0.00 60.65 58.36 1xfn h LYS 78 Cb 0.37 0.03 -0.01 0.00 -1.58 0.00 0.00 32.23 31.03 1xfn h LYS 78 CO 0.02 0.95 -0.25 0.35 -1.08 0.00 0.00 179.45 179.44 1xfn h PHE 79 N 0.01 0.08 -0.00 -1.35 3.57 -1.01 -2.60 116.94 115.64 1xfn h PHE 79 Ca -0.08 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.41 1xfn h PHE 79 Cb 1.84 -0.02 0.00 0.00 2.79 0.00 0.00 35.95 40.56 1xfn h PHE 79 CO 0.01 0.32 -0.13 1.63 -2.23 0.00 0.00 178.31 177.92 1xfn n LYS 80 N -4.21 0.09 -0.02 1.11 4.76 -0.90 -3.71 118.16 115.29 1xfn n LYS 80 Ca -0.02 -0.02 0.06 0.00 -2.87 0.00 0.00 58.31 55.47 1xfn n LYS 80 Cb 0.32 -1.50 0.45 0.00 -1.84 0.00 0.00 35.03 32.47 1xfn n LYS 80 CO 0.00 0.00 0.00 0.93 -1.37 0.00 0.00 177.40 176.96 1xfn h GLU 81 N 0.05 0.48 0.11 1.97 4.39 -1.49 -2.03 114.58 118.06 1xfn h GLU 81 Ca 0.00 -0.03 -0.34 0.00 0.34 0.00 0.00 59.36 59.34 1xfn h GLU 81 Cb 0.47 -0.11 -0.02 0.00 -0.10 0.00 0.00 28.75 29.00 1xfn h GLU 81 CO 0.00 0.32 -1.80 0.78 -1.16 0.00 0.00 179.01 177.15 1xfn h GLY 82 N 0.50 0.27 0.51 -3.84 0.00 -1.73 -3.37 103.07 95.40 1xfn h GLY 82 Ca 0.18 -0.69 0.07 0.00 0.00 0.00 0.00 47.33 46.90 1xfn h GLY 82 CO -0.05 0.60 0.21 -2.08 0.00 0.00 0.00 176.54 175.22 1xfn h VAL 83 N 0.06 0.83 0.00 4.60 2.07 -1.62 0.43 116.25 122.62 1xfn h VAL 83 Ca -0.34 -0.13 -0.00 0.00 0.82 0.00 0.00 66.70 67.04 1xfn h VAL 83 Cb 2.04 0.40 -0.00 0.00 -1.52 0.00 0.00 31.29 32.21 1xfn h VAL 83 CO 0.12 0.07 -0.01 0.00 0.02 0.00 0.00 177.57 177.77 1xfn h ALA 84 N 1.35 1.38 -3.00 1.67 0.00 -1.54 -3.35 119.26 115.77 1xfn h ALA 84 Ca 0.26 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.16 1xfn h ALA 84 Cb 0.28 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.07 1xfn h ALA 84 CO -0.25 0.01 0.00 0.43 0.00 0.00 0.00 179.25 179.43 1xfn n SER 85 N -3.64 0.00 0.00 0.00 7.64 -0.41 -5.09 113.62 112.12 1xfn n SER 85 Ca -0.03 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.85 1xfn n SER 85 Cb 0.09 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.29 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 2.95 -0.32 3.31 0.23 0.00 0.14 -5.11 105.19 106.39 1xfn n GLY 86 Ca 0.00 0.03 -0.24 0.00 0.00 0.00 0.00 46.02 45.80 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 -1.86 2.70 -0.15 1.61 4.22 -1.18 -4.71 114.94 115.58 1xfn s ASN 87 Ca 0.00 -0.73 -0.04 0.00 -2.14 0.00 0.00 52.86 49.95 1xfn s ASN 87 Cb 0.00 -0.16 0.07 0.00 1.28 0.00 0.00 41.25 42.44 1xfn s ASN 87 CO 0.00 0.06 0.19 -0.22 -2.04 0.00 0.00 177.10 175.10 1xfn s LEU 88 N -2.07 -0.08 -0.49 3.54 2.96 -1.26 -4.22 118.68 117.06 1xfn s LEU 88 Ca 0.09 0.05 0.03 0.00 -0.22 0.00 0.00 54.13 54.09 1xfn s LEU 88 Cb -0.09 0.33 0.13 0.00 0.50 0.00 0.00 46.19 47.06 1xfn s LEU 88 CO 0.05 -0.29 0.26 0.20 -1.32 0.00 0.00 176.35 175.25 1xfn s ASN 89 N 2.31 3.99 0.30 3.68 0.01 -1.25 -2.42 114.94 121.57 1xfn s ASN 89 Ca 0.04 -2.85 0.07 0.00 -0.71 0.00 0.00 52.86 49.41 1xfn s ASN 89 Cb -0.14 -1.34 -0.06 0.00 0.41 0.00 0.00 41.25 40.12 1xfn s ASN 89 CO -0.09 -0.24 -0.05 0.42 -1.51 0.00 0.00 177.10 175.63 1xfn s THR 90 N -0.01 1.71 -0.17 1.60 -4.23 0.85 -4.97 115.64 110.41 1xfn s THR 90 Ca 0.18 -2.12 -0.03 0.00 -1.18 0.00 0.00 61.69 58.53 1xfn s THR 90 Cb -0.24 -2.54 0.06 0.00 1.34 0.00 0.00 72.50 71.11 1xfn s THR 90 CO -0.00 -0.24 0.05 -0.32 -0.54 0.00 0.00 174.62 173.57 1xfn s MET 91 N -3.72 0.42 0.31 3.99 1.75 -1.26 0.17 119.30 120.96 1xfn s MET 91 Ca 0.31 -0.24 0.09 0.00 -1.25 0.00 0.00 55.69 54.60 1xfn s MET 91 Cb 0.04 -1.88 -0.06 0.00 2.84 0.00 0.00 34.83 35.77 1xfn s MET 91 CO 0.13 -0.62 -0.11 0.12 -0.65 0.00 0.00 175.02 173.89 1xfn s PHE 92 N 1.97 2.23 -0.16 4.11 2.19 0.24 -4.92 117.98 123.64 1xfn s PHE 92 Ca 0.01 -0.51 0.00 0.00 0.33 0.00 0.00 56.93 56.76 1xfn s PHE 92 Cb -0.16 -1.19 -0.00 0.00 -1.31 0.00 0.00 43.02 40.35 1xfn s PHE 92 CO -0.08 0.54 -0.15 -2.00 1.83 0.00 0.00 175.22 175.36 1xfn s GLU 93 N -3.61 3.21 0.07 10.12 2.12 -1.26 0.51 118.70 129.85 1xfn s GLU 93 Ca 0.31 -0.75 0.00 0.00 0.36 0.00 0.00 54.97 54.89 1xfn s GLU 93 Cb 0.01 -2.64 -0.04 0.00 0.26 0.00 0.00 34.13 31.72 1xfn s GLU 93 CO 0.14 -0.01 -0.05 -0.47 -0.54 0.00 0.00 175.26 174.34 1xfn s TYR 94 N 0.88 0.67 -0.06 5.30 6.04 -0.62 -4.98 117.35 124.59 1xfn s TYR 94 Ca -0.04 -0.96 -0.03 0.00 0.04 0.00 0.00 57.07 56.09 1xfn s TYR 94 Cb -0.15 -0.44 -0.04 0.00 -1.04 0.00 0.00 41.96 40.30 1xfn s TYR 94 CO -0.01 -0.26 0.08 0.99 -1.54 0.00 0.00 175.55 174.80 1xfn s THR 95 N -3.59 4.83 -0.14 4.34 2.01 -1.26 -0.60 115.64 121.22 1xfn s THR 95 Ca 0.07 -0.20 -0.04 0.00 0.31 0.00 0.00 61.69 61.84 1xfn s THR 95 Cb 0.05 -3.14 -0.03 0.00 0.01 0.00 0.00 72.50 69.40 1xfn s THR 95 CO -0.07 0.49 -0.01 -0.36 -0.69 0.00 0.00 174.62 173.98 1xfn s PHE 96 N -1.07 3.10 0.00 4.92 0.08 0.19 -4.96 117.98 120.24 1xfn s PHE 96 Ca 0.18 -0.09 0.00 0.00 0.12 0.00 0.00 56.93 57.14 1xfn s PHE 96 Cb -0.12 -1.93 0.00 0.00 -0.57 0.00 0.00 43.02 40.40 1xfn s PHE 96 CO 0.08 0.14 0.00 -3.47 -0.10 0.00 0.00 175.22 171.87 1xfn n ASP 97 N 3.15 0.00 0.00 1.36 -0.08 -1.24 -1.93 116.55 117.80 1xfn n ASP 97 Ca -0.18 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.10 1xfn n ASP 97 Cb 0.53 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.99 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 -0.04 -0.67 4.19 -1.26 -1.12 117.16 118.26 1xfn n TYR 98 Ca 0.00 0.00 0.02 0.00 3.31 0.00 0.00 57.90 61.23 1xfn n TYR 98 Cb 0.00 0.00 -0.16 0.00 0.49 0.00 0.00 39.34 39.67 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 0.67 -3.42 2.98 10.64 -1.26 -4.88 117.38 122.11 1xfn n GLN 99 Ca 0.00 -0.11 -0.37 0.00 -1.83 0.00 0.00 57.00 54.69 1xfn n GLN 99 Cb 0.00 -1.53 -0.06 0.00 -0.86 0.00 0.00 30.24 27.79 1xfn n GLN 99 CO 0.00 0.00 0.00 1.41 -1.83 0.00 0.00 177.06 176.64 1xfn s MET 100 N -3.09 3.98 0.36 2.61 1.75 -0.28 -5.07 119.30 119.57 1xfn s MET 100 Ca -0.09 0.48 -0.26 0.00 -1.25 0.00 0.00 55.69 54.57 1xfn s MET 100 Cb 0.11 -3.14 -0.09 0.00 2.84 0.00 0.00 34.83 34.55 1xfn s MET 100 CO 0.87 0.62 1.13 0.95 -0.65 0.00 0.00 175.02 177.95 1xfn s THR 101 N -1.20 3.34 -1.00 10.11 -4.23 -1.26 -3.72 115.64 117.69 1xfn s THR 101 Ca 0.29 1.18 -0.11 0.00 -1.18 0.00 0.00 61.69 61.87 1xfn s THR 101 Cb -0.17 -3.68 -0.33 0.00 1.34 0.00 0.00 72.50 69.66 1xfn s THR 101 CO 0.17 0.15 2.19 -2.65 -0.54 0.00 0.00 174.62 173.93 1xfn n PRO 102 N 0.39 0.01 -4.73 3.99 -0.02 -1.24 -4.68 135.00 128.72 1xfn n PRO 102 Ca 0.03 -0.02 -0.27 0.00 -2.02 0.00 0.00 63.50 61.22 1xfn n PRO 102 Cb 0.46 -1.09 -0.14 0.00 -0.02 0.00 0.00 33.50 32.71 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 0.88 1.81 -0.05 3.45 2.01 -0.81 -4.96 115.64 117.96 1xfn s THR 103 Ca 1.31 -1.25 -0.02 0.00 0.31 0.00 0.00 61.69 62.05 1xfn s THR 103 Cb -0.86 -1.56 -0.04 0.00 0.01 0.00 0.00 72.50 70.05 1xfn s THR 103 CO 0.56 0.26 0.06 -1.59 -0.69 0.00 0.00 174.62 173.22 1xfn s LYS 104 N -1.18 3.09 0.24 4.92 -2.85 -1.26 0.54 119.74 123.23 1xfn s LYS 104 Ca 0.09 -0.41 0.05 0.00 -1.00 0.00 0.00 55.97 54.70 1xfn s LYS 104 Cb -0.09 -2.88 -0.05 0.00 -2.06 0.00 0.00 37.83 32.74 1xfn s LYS 104 CO 0.02 0.68 -0.04 0.14 0.10 0.00 0.00 175.35 176.25 1xfn s VAL 105 N -1.07 1.32 -0.26 1.79 -7.23 0.23 -3.76 120.40 111.42 1xfn s VAL 105 Ca 0.19 -2.08 -0.06 0.00 -1.81 0.00 0.00 61.98 58.21 1xfn s VAL 105 Cb -0.12 -2.33 -0.01 0.00 0.56 0.00 0.00 36.38 34.49 1xfn s VAL 105 CO 0.09 -0.36 0.04 -0.75 -0.31 0.00 0.00 175.10 173.80 1xfn s LYS 106 N -3.79 3.34 -0.15 4.82 2.20 0.81 -1.59 119.74 125.38 1xfn s LYS 106 Ca 0.28 -0.67 -0.06 0.00 -0.36 0.00 0.00 55.97 55.15 1xfn s LYS 106 Cb 0.04 -3.25 -0.04 0.00 -1.51 0.00 0.00 37.83 33.07 1xfn s LYS 106 CO 0.09 -0.29 0.05 0.54 -0.36 0.00 0.00 175.35 175.37 1xfn s VAL 107 N 1.53 4.67 -0.33 4.02 0.11 0.18 -1.75 120.40 128.83 1xfn s VAL 107 Ca 0.05 -0.09 -0.05 0.00 -2.93 0.00 0.00 61.98 58.96 1xfn s VAL 107 Cb -0.16 -3.06 0.04 0.00 -1.53 0.00 0.00 36.38 31.68 1xfn s VAL 107 CO 0.01 0.51 0.07 -2.28 -3.33 0.00 0.00 175.10 170.09 1xfn s HIS 108 N -0.07 3.26 -0.24 1.54 2.46 -0.11 -0.59 115.29 121.54 1xfn s HIS 108 Ca 0.06 -1.57 -0.09 0.00 0.47 0.00 0.00 55.06 53.92 1xfn s HIS 108 Cb -0.12 -2.23 -0.04 0.00 -0.13 0.00 0.00 32.58 30.05 1xfn s HIS 108 CO 0.01 -0.75 0.12 1.41 -2.47 0.00 0.00 174.74 173.06 1xfn s MET 109 N 1.35 3.93 -0.03 2.88 1.75 0.13 -0.78 119.30 128.52 1xfn s MET 109 Ca -0.03 -0.35 -0.02 0.00 -1.25 0.00 0.00 55.69 54.05 1xfn s MET 109 Cb -0.20 -3.45 0.02 0.00 2.84 0.00 0.00 34.83 34.04 1xfn s MET 109 CO 0.02 -0.01 0.07 0.15 -0.65 0.00 0.00 175.02 174.60 1xfn s LYS 110 N 1.20 0.06 0.25 4.11 1.02 -0.95 -0.11 119.74 125.32 1xfn s LYS 110 Ca 0.06 0.16 -0.15 0.00 0.02 0.00 0.00 55.97 56.06 1xfn s LYS 110 Cb -0.14 -0.05 -0.08 0.00 -0.52 0.00 0.00 37.83 37.03 1xfn s LYS 110 CO 0.05 -0.07 0.66 0.21 -0.92 0.00 0.00 175.35 175.29 1xfn s LYS 111 N 0.43 4.01 0.09 1.68 2.36 -1.01 0.83 119.74 128.13 1xfn s LYS 111 Ca -0.03 0.60 -0.08 0.00 -2.55 0.00 0.00 55.97 53.91 1xfn s LYS 111 Cb -0.05 -2.66 -0.00 0.00 -1.05 0.00 0.00 37.83 34.06 1xfn s LYS 111 CO -0.02 0.30 0.19 0.00 1.55 0.00 0.00 175.35 177.37 1xfn s ALA 112 N -1.75 -0.16 -2.41 3.13 0.00 -0.34 -4.83 121.76 115.40 1xfn s ALA 112 Ca 0.47 -0.67 0.20 0.00 0.00 0.00 0.00 51.96 51.96 1xfn s ALA 112 Cb -0.13 0.51 0.14 0.00 0.00 0.00 0.00 23.12 23.64 1xfn s ALA 112 CO 0.19 -0.51 1.11 1.28 0.00 0.00 0.00 175.76 177.83 1xfn n LEU 113 N -0.06 2.56 -4.58 0.00 4.77 -1.26 -3.17 117.00 115.26 1xfn n LEU 113 Ca -0.14 -0.97 -0.41 0.00 -0.03 0.00 0.00 56.01 54.46 1xfn n LEU 113 Cb 0.62 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.68 1xfn n LEU 113 CO 0.23 0.44 1.85 -0.44 -1.33 0.00 0.00 177.39 178.14 1xfn s SER 114 N -1.74 5.19 0.79 -1.43 0.01 -1.26 -4.09 113.70 111.18 1xfn s SER 114 Ca 0.22 1.48 0.00 0.00 1.31 0.00 0.00 55.95 58.96 1xfn s SER 114 Cb 0.17 -2.51 0.00 0.00 0.21 0.00 0.00 66.02 63.88 1xfn s SER 114 CO 0.28 -2.23 0.00 0.61 0.41 0.00 0.00 173.24 172.31 1xfn n GLY 115 N 5.79 1.36 2.66 3.44 0.00 -1.26 -4.11 105.19 113.08 1xfn n GLY 115 Ca 0.30 0.17 -0.01 0.00 0.00 0.00 0.00 46.02 46.48 1xfn n GLY 115 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1xfn s ASP 116 N -4.00 -0.07 0.06 1.61 3.68 -1.26 -5.15 116.67 111.54 1xfn s ASP 116 Ca 0.00 -0.06 -0.04 0.00 2.13 0.00 0.00 52.55 54.57 1xfn s ASP 116 Cb 0.00 0.09 0.02 0.00 -1.45 0.00 0.00 42.92 41.58 1xfn s ASP 116 CO 0.00 -0.00 0.22 -1.54 0.13 0.00 0.00 175.17 173.97 1xfn n SER 117 N 2.98 -0.43 -4.67 -0.34 3.41 -1.19 -4.75 113.62 108.63 1xfn n SER 117 Ca 0.08 -1.25 -0.26 0.00 -0.26 0.00 0.00 58.87 57.17 1xfn n SER 117 Cb 0.66 0.71 -0.08 0.00 -0.26 0.00 0.00 64.21 65.24 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 -5.82 2.84 -0.41 7.33 1.51 0.22 -1.20 117.35 121.83 1xfn s TYR 118 Ca 0.05 -0.14 -0.12 0.00 -1.01 0.00 0.00 57.07 55.85 1xfn s TYR 118 Cb -0.01 -1.36 0.05 0.00 -0.11 0.00 0.00 41.96 40.53 1xfn s TYR 118 CO 0.02 0.53 0.27 -1.58 -1.11 0.00 0.00 175.55 173.67 1xfn s TRP 119 N -1.80 3.27 -0.18 2.71 0.52 0.24 -1.31 118.94 122.39 1xfn s TRP 119 Ca 0.28 -1.07 -0.09 0.00 0.02 0.00 0.00 56.10 55.24 1xfn s TRP 119 Cb -0.09 -2.73 -0.05 0.00 -1.15 0.00 0.00 33.47 29.46 1xfn s TRP 119 CO 0.19 -0.72 0.12 0.54 0.02 0.00 0.00 176.95 177.09 1xfn s VAL 120 N 1.55 5.32 -0.13 4.03 0.11 0.11 -2.24 120.40 129.15 1xfn s VAL 120 Ca 0.03 0.15 0.00 0.00 -2.93 0.00 0.00 61.98 59.24 1xfn s VAL 120 Cb -0.21 -3.40 -0.01 0.00 -1.53 0.00 0.00 36.38 31.23 1xfn s VAL 120 CO 0.06 0.48 -0.15 -0.36 -3.33 0.00 0.00 175.10 171.80 1xfn s PHE 121 N 0.10 2.78 -0.46 1.54 0.40 0.04 0.13 117.98 122.50 1xfn s PHE 121 Ca 0.09 -0.78 -0.12 0.00 -0.60 0.00 0.00 56.93 55.52 1xfn s PHE 121 Cb -0.11 -1.84 0.10 0.00 0.51 0.00 0.00 43.02 41.67 1xfn s PHE 121 CO -0.01 -0.30 0.35 0.08 0.70 0.00 0.00 175.22 176.05 1xfn s VAL 122 N 0.47 4.58 -0.31 -0.44 1.01 0.14 -0.94 120.40 124.91 1xfn s VAL 122 Ca -0.10 -1.46 -0.04 0.00 0.00 0.00 0.00 61.98 60.38 1xfn s VAL 122 Cb -0.16 -3.87 0.04 0.00 0.00 0.00 0.00 36.38 32.39 1xfn s VAL 122 CO 0.05 -0.65 0.04 -0.75 0.00 0.00 0.00 175.10 173.79 1xfn s LYS 123 N 1.48 2.54 0.84 2.72 2.47 -0.72 -3.42 119.74 125.66 1xfn s LYS 123 Ca 0.04 -1.21 -0.12 0.00 -1.56 0.00 0.00 55.97 53.13 1xfn s LYS 123 Cb -0.25 -3.29 0.10 0.00 -1.46 0.00 0.00 37.83 32.92 1xfn s LYS 123 CO 0.02 -0.62 1.11 -0.98 0.16 0.00 0.00 175.35 175.04 1xfn s ARG 124 N 1.32 1.71 0.00 4.03 1.70 -1.26 -0.13 118.95 126.32 1xfn s ARG 124 Ca -0.03 0.53 0.00 0.00 -0.47 0.00 0.00 55.73 55.76 1xfn s ARG 124 Cb -0.19 -1.88 0.00 0.00 -0.57 0.00 0.00 34.95 32.30 1xfn s ARG 124 CO 0.01 -1.86 0.43 1.55 -1.08 0.00 0.00 175.30 174.35