#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xfq s ALA 27 N 0.00 3.15 -1.26 1.96 0.00 -0.07 -4.98 121.76 120.56 1xfq s ALA 27 Ca 0.00 -0.93 -0.17 0.00 0.00 0.00 0.00 51.96 50.86 1xfq s ALA 27 Cb 0.00 -1.28 0.10 0.00 0.00 0.00 0.00 23.12 21.94 1xfq s ALA 27 CO 0.00 0.61 1.62 -0.06 0.00 0.00 0.00 175.76 177.94 1xfq s PHE 28 N -0.97 3.00 -0.92 0.00 0.08 -1.26 -4.24 117.98 113.67 1xfq s PHE 28 Ca 0.16 -1.76 -0.05 0.00 0.12 0.00 0.00 56.93 55.40 1xfq s PHE 28 Cb -0.11 -4.61 0.06 0.00 -0.57 0.00 0.00 43.02 37.79 1xfq s PHE 28 CO 0.06 -1.68 2.65 0.41 -0.10 0.00 0.00 175.22 176.56 1xfq n GLY 29 N 5.05 4.69 3.30 4.36 0.00 -1.14 -4.63 105.19 116.82 1xfq n GLY 29 Ca 0.44 -1.91 -0.43 0.00 0.00 0.00 0.00 46.02 44.12 1xfq n GLY 29 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xfq s ALA 30 N -1.05 3.50 0.00 4.61 0.00 -1.26 0.29 121.76 127.85 1xfq s ALA 30 Ca 0.58 -2.34 0.01 0.00 0.00 0.00 0.00 51.96 50.21 1xfq s ALA 30 Cb 0.27 -3.00 -0.01 0.00 0.00 0.00 0.00 23.12 20.39 1xfq s ALA 30 CO -0.14 -1.84 -0.04 -1.50 0.00 0.00 0.00 175.76 172.25 1xfq s ILE 31 N 1.53 0.27 -0.01 0.00 2.07 -0.56 -1.83 121.20 122.67 1xfq s ILE 31 Ca 0.04 -0.30 0.08 0.00 -1.41 0.00 0.00 60.65 59.06 1xfq s ILE 31 Cb -0.26 -0.26 -0.02 0.00 0.13 0.00 0.00 42.46 42.05 1xfq s ILE 31 CO 0.03 -0.02 -0.26 0.00 -1.91 0.00 0.00 174.94 172.78 1xfq s GLN 32 N -0.34 2.03 0.15 3.50 1.03 0.10 0.69 119.66 126.82 1xfq s GLN 32 Ca -0.01 -0.95 0.02 0.00 0.04 0.00 0.00 55.36 54.46 1xfq s GLN 32 Cb -0.03 -2.00 -0.04 0.00 0.03 0.00 0.00 33.01 30.96 1xfq s GLN 32 CO -0.00 0.54 -0.03 -0.48 -2.54 0.00 0.00 175.29 172.79 1xfq s LEU 33 N -0.71 2.26 0.52 2.60 0.05 -0.51 -1.29 118.68 121.60 1xfq s LEU 33 Ca 0.10 -1.12 -0.10 0.00 0.05 0.00 0.00 54.13 53.07 1xfq s LEU 33 Cb -0.10 -0.09 -0.05 0.00 -2.05 0.00 0.00 46.19 43.90 1xfq s LEU 33 CO -0.00 -0.52 0.89 1.51 -0.55 0.00 0.00 176.35 177.68 1xfq s ASP 34 N -3.14 6.35 0.00 1.48 1.47 0.70 0.28 116.67 123.80 1xfq s ASP 34 Ca 0.20 1.22 0.16 0.00 1.18 0.00 0.00 52.55 55.31 1xfq s ASP 34 Cb 0.05 -2.37 0.96 0.00 -0.34 0.00 0.00 42.92 41.22 1xfq s ASP 34 CO 0.01 -0.65 1.40 0.61 0.68 0.00 0.00 175.17 177.23 1xfq n GLY 35 N -2.15 -0.64 0.13 2.12 0.00 -0.89 -2.55 105.19 101.20 1xfq n GLY 35 Ca 0.04 -0.10 -0.22 0.00 0.00 0.00 0.00 46.02 45.73 1xfq n GLY 35 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1xfq h ASP 36 N 0.00 0.55 0.00 1.61 3.58 -1.92 -3.48 116.42 116.76 1xfq h ASP 36 Ca 0.00 -0.91 0.00 0.00 0.42 0.00 0.00 57.03 56.54 1xfq h ASP 36 Cb 0.00 -0.18 0.00 0.00 1.72 0.00 0.00 39.33 40.87 1xfq h ASP 36 CO 0.00 1.63 0.00 0.61 -2.88 0.00 0.00 179.24 178.60 1xfq n GLY 37 N 1.75 0.94 3.11 -0.78 0.00 -1.06 -5.16 105.19 104.00 1xfq n GLY 37 Ca -0.21 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.66 1xfq n GLY 37 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1xfq s ASN 38 N -0.94 1.19 0.35 1.61 0.01 -1.25 -4.83 114.94 111.08 1xfq s ASN 38 Ca 0.00 -0.58 -0.26 0.00 -0.71 0.00 0.00 52.86 51.31 1xfq s ASN 38 Cb 0.00 0.00 -0.09 0.00 0.41 0.00 0.00 41.25 41.57 1xfq s ASN 38 CO 0.00 -0.16 1.07 -0.63 -1.51 0.00 0.00 177.10 175.88 1xfq s ILE 39 N -1.36 3.60 -0.08 0.60 -1.09 -0.59 -0.22 121.20 122.06 1xfq s ILE 39 Ca -0.07 1.38 -0.04 0.00 -2.23 0.00 0.00 60.65 59.69 1xfq s ILE 39 Cb -0.10 -3.79 -0.04 0.00 -1.58 0.00 0.00 42.46 36.96 1xfq s ILE 39 CO 0.01 0.15 -0.11 0.18 -1.23 0.00 0.00 174.94 173.95 1xfq n LEU 40 N 0.43 0.67 -3.81 2.97 4.77 -0.41 -4.78 117.00 116.84 1xfq n LEU 40 Ca 0.03 0.11 -0.13 0.00 -0.03 0.00 0.00 56.01 55.99 1xfq n LEU 40 Cb 0.48 -0.27 -0.14 0.00 -2.33 0.00 0.00 43.42 41.16 1xfq n LEU 40 CO 0.49 0.11 -0.26 -1.58 -1.33 0.00 0.00 177.39 174.81 1xfq s GLN 41 N -2.17 0.08 -0.03 3.23 -0.44 -0.76 -4.74 119.66 114.84 1xfq s GLN 41 Ca -0.12 0.20 0.03 0.00 -2.50 0.00 0.00 55.36 52.97 1xfq s GLN 41 Cb 0.04 -0.05 0.00 0.00 -1.64 0.00 0.00 33.01 31.37 1xfq s GLN 41 CO 0.15 -0.07 -0.12 -0.47 0.50 0.00 0.00 175.29 175.28 1xfq s TYR 42 N 0.47 1.19 -0.06 1.67 6.14 -1.15 0.00 117.35 125.60 1xfq s TYR 42 Ca -0.03 -0.31 -0.02 0.00 0.64 0.00 0.00 57.07 57.34 1xfq s TYR 42 Cb -0.05 -0.83 -0.04 0.00 0.42 0.00 0.00 41.96 41.47 1xfq s TYR 42 CO -0.02 -0.12 0.06 -0.80 0.64 0.00 0.00 175.55 175.31 1xfq s ASN 43 N 0.14 5.61 0.23 4.32 0.01 -0.76 -4.64 114.94 119.86 1xfq s ASN 43 Ca -0.03 0.20 -0.08 0.00 -0.71 0.00 0.00 52.86 52.24 1xfq s ASN 43 Cb -0.09 -1.64 -0.07 0.00 0.41 0.00 0.00 41.25 39.86 1xfq s ASN 43 CO 0.01 0.35 0.53 0.00 -1.51 0.00 0.00 177.10 176.47 1xfq s ALA 44 N -1.03 3.61 -0.50 0.60 0.00 -1.26 -4.66 121.76 118.52 1xfq s ALA 44 Ca 0.17 -0.38 -0.20 0.00 0.00 0.00 0.00 51.96 51.56 1xfq s ALA 44 Cb -0.12 -2.36 0.05 0.00 0.00 0.00 0.00 23.12 20.69 1xfq s ALA 44 CO 0.07 0.47 0.64 0.00 0.00 0.00 0.00 175.76 176.94 1xfq s ALA 45 N -1.86 3.37 0.77 0.00 0.00 -1.26 -5.03 121.76 117.74 1xfq s ALA 45 Ca 0.46 -1.64 -0.02 0.00 0.00 0.00 0.00 51.96 50.75 1xfq s ALA 45 Cb -0.11 -3.36 0.15 0.00 0.00 0.00 0.00 23.12 19.80 1xfq s ALA 45 CO 0.24 -1.99 1.05 -1.21 0.00 0.00 0.00 175.76 173.85 1xfq s GLU 46 N 2.71 1.43 0.00 0.00 2.02 -1.26 -4.79 118.70 118.81 1xfq s GLU 46 Ca 0.17 -1.13 0.00 0.00 0.02 0.00 0.00 54.97 54.03 1xfq s GLU 46 Cb -0.18 -2.27 0.00 0.00 0.10 0.00 0.00 34.13 31.78 1xfq s GLU 46 CO 0.13 -1.65 0.00 0.41 0.02 0.00 0.00 175.26 174.17 1xfq n GLY 47 N -2.99 2.98 3.74 -1.39 0.00 -1.26 -5.05 105.19 101.22 1xfq n GLY 47 Ca 0.16 -0.71 -0.39 0.00 0.00 0.00 0.00 46.02 45.08 1xfq n GLY 47 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1xfq s ASP 48 N 0.00 7.01 -0.47 1.61 -1.08 -1.26 -4.96 116.67 117.52 1xfq s ASP 48 Ca 0.00 1.21 -0.02 0.00 -0.52 0.00 0.00 52.55 53.22 1xfq s ASP 48 Cb 0.00 -2.40 0.22 0.00 -1.46 0.00 0.00 42.92 39.28 1xfq s ASP 48 CO 0.00 -0.01 2.26 -0.38 0.52 0.00 0.00 175.17 177.56 1xfq n ILE 49 N 3.24 3.18 -2.73 4.11 2.08 -1.26 -3.90 119.36 124.08 1xfq n ILE 49 Ca -0.04 -2.54 -0.05 0.00 0.56 0.00 0.00 62.75 60.69 1xfq n ILE 49 Cb 0.51 -1.38 0.04 0.00 -0.75 0.00 0.00 39.64 38.06 1xfq n ILE 49 CO 0.00 0.00 0.00 0.35 0.56 0.00 0.00 176.55 177.46 1xfq n THR 50 N 0.21 1.31 -3.61 1.39 -2.24 -1.26 -5.07 114.28 105.02 1xfq n THR 50 Ca 0.44 -3.10 -0.12 0.00 -2.27 0.00 0.00 64.05 59.00 1xfq n THR 50 Cb 0.55 0.90 -0.12 0.00 -2.10 0.00 0.00 70.33 69.57 1xfq n THR 50 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 1xfq s GLY 51 N -3.61 -0.20 -0.40 3.38 0.00 -1.25 -5.09 107.32 100.14 1xfq s GLY 51 Ca 0.29 1.01 -0.07 0.00 0.00 0.00 0.00 44.72 45.96 1xfq s GLY 51 CO -0.02 2.19 0.21 0.50 0.00 0.00 0.00 173.10 175.98 1xfq s ARG 52 N 2.48 2.44 0.13 2.90 1.81 -1.26 -5.08 118.95 122.38 1xfq s ARG 52 Ca 0.02 -1.51 -0.31 0.00 -1.72 0.00 0.00 55.73 52.21 1xfq s ARG 52 Cb -0.13 -3.65 -0.08 0.00 -0.45 0.00 0.00 34.95 30.64 1xfq s ARG 52 CO -0.11 -0.93 1.41 0.16 -0.68 0.00 0.00 175.30 175.15 1xfq s ASP 53 N 1.92 6.79 0.00 0.23 -4.77 -1.26 -4.90 116.67 114.68 1xfq s ASP 53 Ca 0.03 2.38 0.28 0.00 -3.30 0.00 0.00 52.55 51.94 1xfq s ASP 53 Cb -0.22 -2.59 1.21 0.00 -1.09 0.00 0.00 42.92 40.22 1xfq s ASP 53 CO 0.00 -0.67 1.89 -0.81 0.70 0.00 0.00 175.17 176.29 1xfq n PRO 54 N 3.77 0.05 -2.43 2.11 -0.04 -1.26 -4.99 135.00 132.20 1xfq n PRO 54 Ca 0.11 0.03 -0.02 0.00 -0.04 0.00 0.00 63.50 63.58 1xfq n PRO 54 Cb 0.42 -1.50 -0.02 0.00 -0.04 0.00 0.00 33.50 32.36 1xfq n PRO 54 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 1xfq n LYS 55 N -1.47 -3.22 0.08 0.54 5.02 -1.26 -4.98 118.16 112.88 1xfq n LYS 55 Ca 0.07 2.59 -0.12 0.00 -2.02 0.00 0.00 58.31 58.84 1xfq n LYS 55 Cb 0.31 -4.42 -0.08 0.00 -0.02 0.00 0.00 35.03 30.82 1xfq n LYS 55 CO 0.00 0.00 0.00 0.37 -0.52 0.00 0.00 177.40 177.25 1xfq h GLN 56 N 2.81 -0.26 0.00 1.97 5.75 -1.94 -3.46 115.11 119.99 1xfq h GLN 56 Ca -0.20 0.02 0.00 0.00 -0.15 0.00 0.00 58.65 58.32 1xfq h GLN 56 Cb 0.46 0.06 0.00 0.00 1.07 0.00 0.00 27.48 29.07 1xfq h GLN 56 CO 0.05 0.14 0.00 0.28 -2.65 0.00 0.00 178.83 176.64 1xfq n VAL 57 N -4.99 0.00 -3.32 2.39 0.31 -1.26 -3.77 118.33 107.69 1xfq n VAL 57 Ca -0.08 0.00 -0.25 0.00 -0.01 0.00 0.00 64.34 63.99 1xfq n VAL 57 Cb 0.26 0.00 -0.08 0.00 -0.91 0.00 0.00 33.84 33.11 1xfq n VAL 57 CO 0.00 0.00 0.00 2.30 -1.32 0.00 0.00 176.83 177.81 1xfq n ILE 58 N 0.00 0.40 0.07 2.52 -5.35 -1.26 -2.95 119.36 112.79 1xfq n ILE 58 Ca 0.00 -4.41 -0.01 0.00 -0.27 0.00 0.00 62.75 58.07 1xfq n ILE 58 Cb 0.00 -1.99 0.28 0.00 -1.74 0.00 0.00 39.64 36.19 1xfq n ILE 58 CO 0.00 0.00 0.00 1.23 -1.76 0.00 0.00 176.55 176.02 1xfq h GLY 59 N 4.28 0.35 -7.54 3.28 0.00 -1.89 -3.40 103.07 98.15 1xfq h GLY 59 Ca 0.14 -0.26 -0.69 0.00 0.00 0.00 0.00 47.33 46.51 1xfq h GLY 59 CO 0.59 0.24 -0.55 1.25 0.00 0.00 0.00 176.54 178.07 1xfq s LYS 60 N -4.51 3.08 -0.15 4.80 2.47 -1.26 -5.00 119.74 119.18 1xfq s LYS 60 Ca -0.06 -0.89 -0.04 0.00 -1.56 0.00 0.00 55.97 53.43 1xfq s LYS 60 Cb 0.14 -3.59 0.05 0.00 -1.46 0.00 0.00 37.83 32.97 1xfq s LYS 60 CO 0.76 -0.53 0.06 1.21 0.16 0.00 0.00 175.35 177.01 1xfq s ASN 61 N 1.56 2.24 -0.53 1.43 2.47 -1.26 -1.55 114.94 119.31 1xfq s ASN 61 Ca 0.03 -0.51 -0.26 0.00 0.42 0.00 0.00 52.86 52.54 1xfq s ASN 61 Cb -0.18 -0.34 -0.07 0.00 -1.45 0.00 0.00 41.25 39.21 1xfq s ASN 61 CO 0.06 -0.31 2.33 0.12 -3.72 0.00 0.00 177.10 175.58 1xfq s PHE 62 N 2.05 1.16 -0.88 0.43 2.19 -1.26 -4.71 117.98 116.96 1xfq s PHE 62 Ca 0.02 1.48 0.15 0.00 0.33 0.00 0.00 56.93 58.91 1xfq s PHE 62 Cb -0.15 -3.65 0.49 0.00 -1.31 0.00 0.00 43.02 38.40 1xfq s PHE 62 CO -0.07 -2.43 1.41 0.34 1.83 0.00 0.00 175.22 176.29 1xfq n PHE 63 N 15.66 0.87 -3.27 10.12 -0.00 -1.26 -4.90 117.46 134.68 1xfq n PHE 63 Ca 0.35 -0.62 -0.15 0.00 -0.00 0.00 0.00 57.45 57.03 1xfq n PHE 63 Cb 0.54 -0.15 0.08 0.00 -0.00 0.00 0.00 39.48 39.95 1xfq n PHE 63 CO 0.00 0.00 0.00 1.63 -0.00 0.00 0.00 176.76 178.39 1xfq n LYS 64 N 0.51 -5.90 0.00 -4.13 5.02 -1.26 -4.87 118.16 107.53 1xfq n LYS 64 Ca 0.18 0.75 0.02 0.00 -2.02 0.00 0.00 58.31 57.24 1xfq n LYS 64 Cb 0.67 -5.48 0.08 0.00 -0.02 0.00 0.00 35.03 30.27 1xfq n LYS 64 CO 0.00 0.00 0.00 -0.25 -0.52 0.00 0.00 177.40 176.63 1xfq n ASP 65 N -2.87 0.00 -4.18 4.39 9.92 -1.26 -4.83 116.55 117.71 1xfq n ASP 65 Ca -0.25 0.44 -0.35 0.00 -0.53 0.00 0.00 54.79 54.10 1xfq n ASP 65 Cb 0.65 -0.45 -0.08 0.00 -0.64 0.00 0.00 41.12 40.60 1xfq n ASP 65 CO 0.00 0.00 0.00 1.33 0.13 0.00 0.00 177.20 178.66 1xfq n VAL 66 N -1.45 -0.28 -3.71 2.53 0.24 -1.26 -4.92 118.33 109.48 1xfq n VAL 66 Ca 0.01 -0.14 -0.38 0.00 -2.04 0.00 0.00 64.34 61.79 1xfq n VAL 66 Cb 0.04 -0.58 -0.11 0.00 -1.47 0.00 0.00 33.84 31.72 1xfq n VAL 66 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1xfq s ALA 67 N -3.39 3.19 -0.48 2.33 0.00 -1.26 -5.04 121.76 117.11 1xfq s ALA 67 Ca 0.51 -2.33 -0.44 0.00 0.00 0.00 0.00 51.96 49.70 1xfq s ALA 67 Cb -0.30 -2.49 -0.19 0.00 0.00 0.00 0.00 23.12 20.14 1xfq s ALA 67 CO 0.91 -1.71 1.98 -2.30 0.00 0.00 0.00 175.76 174.64 1xfq n PRO 68 N 4.74 0.10 -3.64 0.00 -0.02 -1.26 -4.92 135.00 130.00 1xfq n PRO 68 Ca -0.07 0.03 -0.37 0.00 -2.02 0.00 0.00 63.50 61.07 1xfq n PRO 68 Cb 0.42 -1.57 -0.10 0.00 -0.02 0.00 0.00 33.50 32.23 1xfq n PRO 68 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1xfq h THR 70 N 5.11 0.55 0.00 0.00 2.02 -2.05 -3.46 112.91 115.08 1xfq h THR 70 Ca -0.37 0.00 0.00 0.00 0.77 0.00 0.00 66.41 66.81 1xfq h THR 70 Cb 1.17 0.55 0.00 0.00 -1.74 0.00 0.00 68.15 68.14 1xfq h THR 70 CO 0.63 0.00 0.00 -0.67 0.37 0.00 0.00 175.52 175.85 1xfq n ASP 71 N -5.32 -0.00 -4.31 4.18 2.03 -1.26 -5.14 116.55 106.73 1xfq n ASP 71 Ca -0.02 0.00 -0.23 0.00 0.52 0.00 0.00 54.79 55.07 1xfq n ASP 71 Cb 0.23 0.31 -0.12 0.00 -0.72 0.00 0.00 41.12 40.82 1xfq n ASP 71 CO 0.00 0.00 0.00 -0.44 -1.92 0.00 0.00 177.20 174.84 1xfq s SER 72 N -1.00 2.63 0.00 1.67 0.01 -1.26 -5.03 113.70 110.71 1xfq s SER 72 Ca 0.00 -0.79 -0.00 0.00 1.31 0.00 0.00 55.95 56.47 1xfq s SER 72 Cb 0.00 -0.15 -0.01 0.00 0.21 0.00 0.00 66.02 66.07 1xfq s SER 72 CO 0.00 0.01 1.46 -2.65 0.41 0.00 0.00 173.24 172.46 1xfq n PRO 73 N 0.63 0.73 -0.97 12.44 -0.02 -1.26 -4.92 135.00 141.64 1xfq n PRO 73 Ca -0.16 -0.04 0.13 0.00 -2.02 0.00 0.00 63.50 61.42 1xfq n PRO 73 Cb 0.56 -1.19 -0.03 0.00 -0.02 0.00 0.00 33.50 32.82 1xfq n PRO 73 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 1xfq n GLU 74 N 1.70 -1.94 -1.75 -0.52 -0.58 -1.26 -4.91 120.64 111.37 1xfq n GLU 74 Ca 0.02 1.28 -0.15 0.00 -0.42 0.00 0.00 57.16 57.88 1xfq n GLU 74 Cb 0.36 -2.37 -0.04 0.00 -0.57 0.00 0.00 31.44 28.82 1xfq n GLU 74 CO 0.00 0.00 0.00 1.19 -0.48 0.00 0.00 177.13 177.84 1xfq n PHE 75 N -3.20 -0.27 -4.61 -0.32 3.01 -1.26 -4.98 117.46 105.83 1xfq n PHE 75 Ca 0.01 0.00 -0.32 0.00 1.01 0.00 0.00 57.45 58.15 1xfq n PHE 75 Cb 0.44 -2.86 -0.12 0.00 -0.01 0.00 0.00 39.48 36.93 1xfq n PHE 75 CO 0.00 0.00 0.00 1.52 1.01 0.00 0.00 176.76 179.29 1xfq s TYR 76 N -2.64 2.75 -0.69 1.38 1.13 -1.26 -4.97 117.35 113.06 1xfq s TYR 76 Ca 0.00 -0.13 -0.07 0.00 -1.41 0.00 0.00 57.07 55.46 1xfq s TYR 76 Cb 0.00 -1.57 0.18 0.00 -1.10 0.00 0.00 41.96 39.47 1xfq s TYR 76 CO 0.00 0.30 0.55 0.20 -2.51 0.00 0.00 175.55 174.08 1xfq s GLY 77 N -1.28 2.53 -1.52 5.49 0.00 -1.26 -4.62 107.32 106.66 1xfq s GLY 77 Ca 0.15 -3.24 -0.05 0.00 0.00 0.00 0.00 44.72 41.58 1xfq s GLY 77 CO 0.05 1.16 0.66 1.17 0.00 0.00 0.00 173.10 176.14 1xfq n LYS 78 N 3.73 -5.18 -0.33 2.90 3.00 -1.26 -4.78 118.16 116.24 1xfq n LYS 78 Ca 0.09 0.90 0.21 0.00 -0.00 0.00 0.00 58.31 59.50 1xfq n LYS 78 Cb 0.41 -5.75 0.46 0.00 0.00 0.00 0.00 35.03 30.15 1xfq n LYS 78 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.40 177.75 1xfq h PHE 79 N -1.52 0.79 -0.24 5.64 3.04 -1.98 0.24 116.94 122.91 1xfq h PHE 79 Ca -0.53 0.03 -0.15 0.00 3.98 0.00 0.00 57.97 61.29 1xfq h PHE 79 Cb 1.36 -0.23 -0.01 0.00 2.56 0.00 0.00 35.95 39.64 1xfq h PHE 79 CO 0.52 0.06 -0.48 -0.22 -2.02 0.00 0.00 178.31 176.17 1xfq h LYS 80 N 0.46 0.63 0.05 1.11 3.64 -1.99 -0.63 116.57 119.85 1xfq h LYS 80 Ca 0.61 -0.36 -0.24 0.00 -1.27 0.00 0.00 60.65 59.39 1xfq h LYS 80 Cb 1.41 0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 33.24 1xfq h LYS 80 CO -0.36 0.97 -1.13 1.49 -2.27 0.00 0.00 179.45 178.16 1xfq h GLU 81 N 0.50 0.10 -0.43 1.90 4.81 -1.50 -3.06 114.58 116.91 1xfq h GLU 81 Ca 0.03 -0.17 0.02 0.00 -0.13 0.00 0.00 59.36 59.11 1xfq h GLU 81 Cb 1.02 0.06 -0.03 0.00 0.63 0.00 0.00 28.75 30.43 1xfq h GLU 81 CO 0.10 1.06 0.24 0.78 -0.73 0.00 0.00 179.01 180.45 1xfq h GLY 82 N 2.50 0.59 0.75 1.92 0.00 0.00 0.50 103.07 109.33 1xfq h GLY 82 Ca -0.07 -0.17 -0.05 0.00 0.00 0.00 0.00 47.33 47.03 1xfq h GLY 82 CO 0.15 0.14 -0.11 -2.08 0.00 0.00 0.00 176.54 174.64 1xfq h VAL 83 N 0.48 1.33 0.00 4.60 2.07 -1.23 -2.45 116.25 121.05 1xfq h VAL 83 Ca 0.17 -1.22 -0.12 0.00 0.82 0.00 0.00 66.70 66.36 1xfq h VAL 83 Cb 0.04 1.80 -0.02 0.00 -1.52 0.00 0.00 31.29 31.60 1xfq h VAL 83 CO -0.10 0.36 -0.56 0.00 0.02 0.00 0.00 177.57 177.29 1xfq h ALA 84 N 0.64 0.97 0.00 1.67 0.00 -1.39 0.10 119.26 121.24 1xfq h ALA 84 Ca 0.03 -0.51 -0.04 0.00 0.00 0.00 0.00 54.91 54.39 1xfq h ALA 84 Cb 0.62 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 1xfq h ALA 84 CO 0.03 0.70 -0.19 1.03 0.00 0.00 0.00 179.25 180.82 1xfq h SER 85 N 0.00 0.00 -0.00 0.00 0.87 -0.01 -3.47 113.55 110.94 1xfq h SER 85 Ca -0.01 0.00 -0.00 0.00 -1.23 0.00 0.00 61.79 60.55 1xfq h SER 85 Cb 1.06 0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 63.02 1xfq h SER 85 CO 0.07 0.19 -0.00 0.61 -0.53 0.00 0.00 176.83 177.17 1xfq n GLY 86 N -0.07 0.39 2.71 5.77 0.00 0.02 -4.91 105.19 109.10 1xfq n GLY 86 Ca -0.00 -1.05 -0.07 0.00 0.00 0.00 0.00 46.02 44.89 1xfq n GLY 86 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1xfq n ASN 87 N 1.91 -1.96 -4.56 1.61 2.04 -1.06 -5.05 115.26 108.19 1xfq n ASN 87 Ca -0.00 -2.87 -0.25 0.00 -0.44 0.00 0.00 54.58 51.01 1xfq n ASN 87 Cb 0.00 1.44 -0.05 0.00 -2.53 0.00 0.00 39.78 38.64 1xfq n ASN 87 CO 0.00 0.00 0.00 -0.22 -0.44 0.00 0.00 177.26 176.60 1xfq s LEU 88 N -2.47 3.11 -0.29 -4.53 0.20 -0.96 -4.83 118.68 108.91 1xfq s LEU 88 Ca 0.20 -0.70 -0.03 0.00 0.69 0.00 0.00 54.13 54.30 1xfq s LEU 88 Cb 0.31 -2.56 0.11 0.00 -0.43 0.00 0.00 46.19 43.62 1xfq s LEU 88 CO -0.08 -2.92 0.20 0.21 -0.29 0.00 0.00 176.35 173.47 1xfq s ASN 89 N 8.19 2.68 0.10 3.68 2.47 -1.21 0.54 114.94 131.39 1xfq s ASN 89 Ca 0.72 -1.03 -0.20 0.00 0.42 0.00 0.00 52.86 52.78 1xfq s ASN 89 Cb -0.07 0.03 0.05 0.00 -1.45 0.00 0.00 41.25 39.81 1xfq s ASN 89 CO 0.02 -0.41 0.49 0.28 -3.72 0.00 0.00 177.10 173.75 1xfq s THR 90 N 2.22 0.04 -0.10 -5.21 -1.32 0.79 -4.95 115.64 107.10 1xfq s THR 90 Ca 0.09 -0.32 0.02 0.00 -1.21 0.00 0.00 61.69 60.27 1xfq s THR 90 Cb -0.15 -1.05 0.01 0.00 -1.51 0.00 0.00 72.50 69.80 1xfq s THR 90 CO -0.34 -0.18 -0.15 0.00 -2.21 0.00 0.00 174.62 171.74 1xfq s MET 91 N -3.30 2.14 -0.10 7.08 0.23 -1.26 -1.17 119.30 122.92 1xfq s MET 91 Ca -0.01 -0.54 -0.05 0.00 -1.03 0.00 0.00 55.69 54.07 1xfq s MET 91 Cb 0.00 -1.81 0.04 0.00 -1.53 0.00 0.00 34.83 31.54 1xfq s MET 91 CO -0.09 -0.05 0.23 0.12 -2.03 0.00 0.00 175.02 173.21 1xfq s PHE 92 N 0.93 -0.30 -0.20 3.16 5.36 -0.66 -4.96 117.98 121.31 1xfq s PHE 92 Ca -0.08 0.74 -0.07 0.00 -0.96 0.00 0.00 56.93 56.56 1xfq s PHE 92 Cb -0.15 0.03 -0.04 0.00 -0.34 0.00 0.00 43.02 42.52 1xfq s PHE 92 CO -0.00 -0.22 0.06 -1.83 -1.46 0.00 0.00 175.22 171.76 1xfq s GLU 93 N 1.23 3.87 -0.43 10.12 -1.05 -1.26 -0.66 118.70 130.51 1xfq s GLU 93 Ca -0.09 -0.39 0.03 0.00 -0.15 0.00 0.00 54.97 54.37 1xfq s GLU 93 Cb -0.10 -3.23 0.12 0.00 -0.44 0.00 0.00 34.13 30.47 1xfq s GLU 93 CO -0.08 0.14 0.17 1.52 0.95 0.00 0.00 175.26 177.96 1xfq s TYR 94 N 0.73 3.09 -0.03 4.83 -0.85 -0.94 -4.99 117.35 119.20 1xfq s TYR 94 Ca 0.03 -2.90 -0.18 0.00 -0.52 0.00 0.00 57.07 53.50 1xfq s TYR 94 Cb -0.13 -2.64 -0.05 0.00 0.38 0.00 0.00 41.96 39.51 1xfq s TYR 94 CO 0.02 -0.83 0.49 -0.08 -1.52 0.00 0.00 175.55 173.63 1xfq s THR 95 N 0.34 5.01 -0.87 -3.49 -1.32 -1.26 -4.02 115.64 110.03 1xfq s THR 95 Ca 0.15 1.01 -0.04 0.00 -1.21 0.00 0.00 61.69 61.59 1xfq s THR 95 Cb -0.23 -3.82 -0.02 0.00 -1.51 0.00 0.00 72.50 66.93 1xfq s THR 95 CO -0.05 0.46 0.76 0.49 -2.21 0.00 0.00 174.62 174.07 1xfq n PHE 96 N 2.59 -2.63 -0.47 9.09 0.99 -1.24 -5.01 117.46 120.78 1xfq n PHE 96 Ca -0.10 0.96 0.00 0.00 -0.00 0.00 0.00 57.45 58.31 1xfq n PHE 96 Cb 0.52 -3.90 0.00 0.00 -1.00 0.00 0.00 39.48 35.10 1xfq n PHE 96 CO 0.00 0.00 0.00 -0.40 -0.00 0.00 0.00 176.76 176.36 1xfq n ASP 97 N -2.33 0.00 0.08 4.37 5.75 -1.26 -4.94 116.55 118.22 1xfq n ASP 97 Ca -0.06 0.00 0.12 0.00 -0.01 0.00 0.00 54.79 54.84 1xfq n ASP 97 Cb 0.56 0.00 0.46 0.00 -1.03 0.00 0.00 41.12 41.11 1xfq n ASP 97 CO 0.00 0.00 0.00 -1.22 -0.11 0.00 0.00 177.20 175.87 1xfq n TYR 98 N 0.00 0.63 -2.19 2.11 4.01 -1.26 -4.72 117.16 115.74 1xfq n TYR 98 Ca 0.00 0.21 -0.42 0.00 -0.16 0.00 0.00 57.90 57.52 1xfq n TYR 98 Cb 0.00 -0.83 -0.03 0.00 -0.31 0.00 0.00 39.34 38.17 1xfq n TYR 98 CO 0.00 0.00 0.00 -1.14 -0.46 0.00 0.00 176.86 175.26 1xfq s GLN 99 N -3.13 4.31 0.58 -0.72 0.74 -1.26 -4.90 119.66 115.28 1xfq s GLN 99 Ca 0.09 2.03 0.31 0.00 0.05 0.00 0.00 55.36 57.84 1xfq s GLN 99 Cb 0.13 -3.39 1.78 0.00 1.10 0.00 0.00 33.01 32.62 1xfq s GLN 99 CO 0.50 -0.49 2.20 1.98 -0.55 0.00 0.00 175.29 178.93 1xfq h MET 100 N 7.26 0.00 -4.48 1.67 1.85 -2.01 -3.27 114.93 115.95 1xfq h MET 100 Ca -0.41 0.00 -0.73 0.00 -0.61 0.00 0.00 59.70 57.96 1xfq h MET 100 Cb 1.20 0.00 -0.21 0.00 0.43 0.00 0.00 31.60 33.01 1xfq h MET 100 CO 0.88 0.04 0.23 0.99 -0.40 0.00 0.00 176.91 178.65 1xfq s THR 101 N -4.36 5.05 -0.63 -0.77 2.01 -1.26 -5.02 115.64 110.65 1xfq s THR 101 Ca -0.04 -1.56 -0.28 0.00 0.31 0.00 0.00 61.69 60.12 1xfq s THR 101 Cb 0.14 -4.53 0.03 0.00 0.01 0.00 0.00 72.50 68.14 1xfq s THR 101 CO 0.54 -1.16 1.28 -2.84 -0.69 0.00 0.00 174.62 171.75 1xfq s PRO 102 N 1.91 3.35 -0.07 4.92 0.02 -1.24 -4.93 135.00 138.96 1xfq s PRO 102 Ca 0.17 0.13 0.00 0.00 0.02 0.00 0.00 61.00 61.32 1xfq s PRO 102 Cb -0.17 -4.10 -0.03 0.00 0.02 0.00 0.00 34.50 30.22 1xfq s PRO 102 CO -0.01 -1.91 -0.05 0.99 -0.33 0.00 0.00 177.00 175.69 1xfq s THR 103 N 5.51 3.89 -0.72 0.99 2.01 -1.26 -4.74 115.64 121.33 1xfq s THR 103 Ca 0.43 -0.41 -0.24 0.00 0.31 0.00 0.00 61.69 61.77 1xfq s THR 103 Cb -0.08 -2.60 0.05 0.00 0.01 0.00 0.00 72.50 69.88 1xfq s THR 103 CO 0.22 0.60 1.13 -0.75 -0.69 0.00 0.00 174.62 175.13 1xfq s LYS 104 N -0.82 3.18 0.26 4.92 2.20 -1.26 -3.64 119.74 124.58 1xfq s LYS 104 Ca 0.13 -0.61 0.08 0.00 -0.36 0.00 0.00 55.97 55.21 1xfq s LYS 104 Cb -0.11 -4.27 -0.04 0.00 -1.51 0.00 0.00 37.83 31.90 1xfq s LYS 104 CO 0.02 -1.98 0.10 0.14 -0.36 0.00 0.00 175.35 173.26 1xfq s VAL 105 N 4.81 3.95 -0.16 4.02 -7.23 -1.26 -2.28 120.40 122.25 1xfq s VAL 105 Ca 0.29 -1.65 -0.04 0.00 -1.81 0.00 0.00 61.98 58.77 1xfq s VAL 105 Cb -0.12 -3.12 0.08 0.00 0.56 0.00 0.00 36.38 33.78 1xfq s VAL 105 CO 0.11 -0.36 0.24 -0.75 -0.31 0.00 0.00 175.10 174.04 1xfq s LYS 106 N -3.74 0.17 0.17 4.82 2.20 -0.02 -2.21 119.74 121.13 1xfq s LYS 106 Ca 0.32 0.48 -0.16 0.00 -0.36 0.00 0.00 55.97 56.25 1xfq s LYS 106 Cb -0.07 -0.59 -0.07 0.00 -1.51 0.00 0.00 37.83 35.58 1xfq s LYS 106 CO 0.22 -0.47 0.61 0.14 -0.36 0.00 0.00 175.35 175.50 1xfq s VAL 107 N 2.38 4.74 -0.27 4.02 -7.23 0.16 -1.44 120.40 122.76 1xfq s VAL 107 Ca 0.05 1.01 -0.01 0.00 -1.81 0.00 0.00 61.98 61.22 1xfq s VAL 107 Cb -0.14 -3.79 0.09 0.00 0.56 0.00 0.00 36.38 33.10 1xfq s VAL 107 CO -0.10 0.24 0.07 -2.28 -0.31 0.00 0.00 175.10 172.72 1xfq s HIS 108 N -1.47 1.55 -0.16 2.82 2.46 -0.11 -1.65 115.29 118.74 1xfq s HIS 108 Ca 0.39 -1.49 -0.07 0.00 0.47 0.00 0.00 55.06 54.36 1xfq s HIS 108 Cb -0.16 -1.51 -0.04 0.00 -0.13 0.00 0.00 32.58 30.74 1xfq s HIS 108 CO 0.20 -0.80 0.06 -1.64 -2.47 0.00 0.00 174.74 170.09 1xfq s MET 109 N 1.67 3.81 -0.02 2.88 -1.94 -0.32 -1.54 119.30 123.85 1xfq s MET 109 Ca 0.06 -0.33 0.00 0.00 -1.71 0.00 0.00 55.69 53.71 1xfq s MET 109 Cb -0.17 -3.16 0.02 0.00 2.01 0.00 0.00 34.83 33.53 1xfq s MET 109 CO -0.20 0.38 0.01 -1.59 -0.01 0.00 0.00 175.02 173.61 1xfq s LYS 110 N 0.08 0.17 -0.20 2.03 -2.85 -1.08 -0.15 119.74 117.74 1xfq s LYS 110 Ca 0.05 0.09 -0.31 0.00 -1.00 0.00 0.00 55.97 54.79 1xfq s LYS 110 Cb -0.12 -0.35 -0.08 0.00 -2.06 0.00 0.00 37.83 35.21 1xfq s LYS 110 CO 0.01 -0.12 2.12 1.17 0.10 0.00 0.00 175.35 178.63 1xfq n LYS 111 N 3.96 1.86 -1.72 1.78 4.81 0.19 0.56 118.16 129.60 1xfq n LYS 111 Ca -0.25 0.57 -0.40 0.00 -0.87 0.00 0.00 58.31 57.37 1xfq n LYS 111 Cb 0.52 -2.89 0.03 0.00 0.02 0.00 0.00 35.03 32.70 1xfq n LYS 111 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1xfq n ALA 112 N 9.79 1.41 0.57 3.14 0.00 0.16 -4.86 120.51 130.72 1xfq n ALA 112 Ca 0.31 0.18 0.08 0.00 0.00 0.00 0.00 53.44 54.01 1xfq n ALA 112 Cb 0.35 -2.31 0.35 0.00 0.00 0.00 0.00 19.45 17.85 1xfq n ALA 112 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1xfq n LEU 113 N -0.43 0.00 0.12 0.00 4.77 -1.26 -1.82 117.00 118.39 1xfq n LEU 113 Ca 0.09 0.49 -0.03 0.00 -0.03 0.00 0.00 56.01 56.53 1xfq n LEU 113 Cb 0.43 -0.49 0.13 0.00 -2.33 0.00 0.00 43.42 41.15 1xfq n LEU 113 CO 0.56 -0.22 0.45 0.77 -1.33 0.00 0.00 177.39 177.62 1xfq h SER 114 N 0.00 0.06 0.00 -1.43 4.64 -1.93 -3.50 113.55 111.39 1xfq h SER 114 Ca 0.00 -0.04 0.00 0.00 -0.47 0.00 0.00 61.79 61.28 1xfq h SER 114 Cb 0.28 -0.02 0.00 0.00 -0.31 0.00 0.00 62.40 62.35 1xfq h SER 114 CO 0.00 0.70 0.00 0.61 -0.87 0.00 0.00 176.83 177.27 1xfq n GLY 115 N 0.38 0.48 3.53 -0.77 0.00 -0.75 -5.00 105.19 103.06 1xfq n GLY 115 Ca -0.01 -0.75 -0.36 0.00 0.00 0.00 0.00 46.02 44.90 1xfq n GLY 115 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1xfq n ASP 116 N 0.00 3.91 -3.54 1.61 -0.08 -1.26 -4.20 116.55 112.99 1xfq n ASP 116 Ca 0.00 -2.80 -0.09 0.00 -1.51 0.00 0.00 54.79 50.39 1xfq n ASP 116 Cb 0.00 -1.72 -0.03 0.00 2.34 0.00 0.00 41.12 41.71 1xfq n ASP 116 CO 0.00 0.00 0.00 -0.94 0.12 0.00 0.00 177.20 176.38 1xfq s SER 117 N 5.31 -0.36 -0.01 1.67 1.04 -1.26 -2.10 113.70 117.99 1xfq s SER 117 Ca 0.61 0.16 -0.00 0.00 0.48 0.00 0.00 55.95 57.20 1xfq s SER 117 Cb 0.03 0.34 0.01 0.00 0.10 0.00 0.00 66.02 66.50 1xfq s SER 117 CO 0.10 -0.50 0.02 -0.31 0.98 0.00 0.00 173.24 173.53 1xfq s TYR 118 N -2.30 -0.00 0.60 5.02 1.51 0.14 0.38 117.35 122.70 1xfq s TYR 118 Ca 0.02 0.06 -0.08 0.00 -1.01 0.00 0.00 57.07 56.06 1xfq s TYR 118 Cb -0.01 -0.06 -0.01 0.00 -0.11 0.00 0.00 41.96 41.78 1xfq s TYR 118 CO -0.04 -0.03 0.95 -1.58 -1.11 0.00 0.00 175.55 173.74 1xfq s TRP 119 N 0.29 3.41 -0.32 2.71 0.52 0.19 -1.43 118.94 124.32 1xfq s TRP 119 Ca -0.02 0.91 -0.02 0.00 0.02 0.00 0.00 56.10 56.98 1xfq s TRP 119 Cb -0.03 -2.73 0.11 0.00 -1.15 0.00 0.00 33.47 29.66 1xfq s TRP 119 CO -0.01 -0.78 0.15 0.08 0.02 0.00 0.00 176.95 176.41 1xfq s VAL 120 N -3.07 0.31 -0.51 4.03 1.01 0.22 -2.62 120.40 119.77 1xfq s VAL 120 Ca 0.54 -1.23 -0.16 0.00 0.00 0.00 0.00 61.98 61.13 1xfq s VAL 120 Cb -0.11 -1.25 0.10 0.00 0.00 0.00 0.00 36.38 35.13 1xfq s VAL 120 CO 0.49 -0.78 0.45 -0.36 0.00 0.00 0.00 175.10 174.89 1xfq s PHE 121 N 1.65 3.25 -0.47 5.22 0.40 -0.59 -1.50 117.98 125.95 1xfq s PHE 121 Ca 0.12 -1.13 -0.17 0.00 -0.60 0.00 0.00 56.93 55.15 1xfq s PHE 121 Cb -0.18 -3.49 0.06 0.00 0.51 0.00 0.00 43.02 39.91 1xfq s PHE 121 CO -0.24 -0.91 0.46 0.14 0.70 0.00 0.00 175.22 175.37 1xfq s VAL 122 N 1.61 5.11 -0.35 -0.44 -7.23 0.15 -0.93 120.40 118.33 1xfq s VAL 122 Ca 0.04 -0.75 -0.07 0.00 -1.81 0.00 0.00 61.98 59.39 1xfq s VAL 122 Cb -0.27 -4.14 0.04 0.00 0.56 0.00 0.00 36.38 32.57 1xfq s VAL 122 CO 0.05 -0.59 0.12 -0.54 -0.31 0.00 0.00 175.10 173.82 1xfq s LYS 123 N 2.00 2.61 -0.06 4.82 1.02 -0.52 -2.89 119.74 126.73 1xfq s LYS 123 Ca 0.09 -1.21 -0.04 0.00 0.02 0.00 0.00 55.97 54.83 1xfq s LYS 123 Cb -0.21 -3.49 -0.04 0.00 -0.52 0.00 0.00 37.83 33.57 1xfq s LYS 123 CO 0.10 -0.69 0.12 -0.98 -0.92 0.00 0.00 175.35 172.98 1xfq s ARG 124 N 1.40 3.30 0.00 1.68 1.04 -1.26 -0.84 118.95 124.28 1xfq s ARG 124 Ca -0.01 -0.29 0.26 0.00 -1.04 0.00 0.00 55.73 54.64 1xfq s ARG 124 Cb -0.20 -3.05 1.53 0.00 -2.04 0.00 0.00 34.95 31.19 1xfq s ARG 124 CO 0.03 0.71 1.88 1.55 -0.04 0.00 0.00 175.30 179.43