#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 3.54 -0.79 -1.18 0.00 -1.26 -5.02 121.76 117.05 1xfq s ALA 27 Ca 0.00 -0.99 -0.25 0.00 0.00 0.00 0.00 51.96 50.72 1xfq s ALA 27 Cb 0.00 -2.70 0.05 0.00 0.00 0.00 0.00 23.12 20.47 1xfq s ALA 27 CO 0.00 -0.76 1.24 -0.06 0.00 0.00 0.00 175.76 176.18 1xfq s PHE 28 N 1.99 2.46 -2.92 0.00 0.08 -1.26 -4.83 117.98 113.50 1xfq s PHE 28 Ca 0.12 -0.38 0.24 0.00 0.12 0.00 0.00 56.93 57.03 1xfq s PHE 28 Cb -0.16 -4.55 0.27 0.00 -0.57 0.00 0.00 43.02 38.01 1xfq s PHE 28 CO 0.11 -1.93 1.31 0.41 -0.10 0.00 0.00 175.22 175.01 1xfq n GLY 29 N 5.67 0.98 3.26 4.36 0.00 -1.26 -4.81 105.19 113.38 1xfq n GLY 29 Ca 0.09 -0.67 -0.41 0.00 0.00 0.00 0.00 46.02 45.02 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 -1.96 3.40 0.00 4.61 0.00 -1.26 0.01 121.76 126.55 1xfq s ALA 30 Ca 0.30 -2.36 0.03 0.00 0.00 0.00 0.00 51.96 49.93 1xfq s ALA 30 Cb 0.20 -2.83 -0.01 0.00 0.00 0.00 0.00 23.12 20.49 1xfq s ALA 30 CO 0.30 -1.81 -0.09 -1.50 0.00 0.00 0.00 175.76 172.67 1xfq s ILE 31 N 1.43 0.67 -0.09 0.00 2.07 -0.89 -2.99 121.20 121.41 1xfq s ILE 31 Ca 0.04 -0.46 0.02 0.00 -1.41 0.00 0.00 60.65 58.83 1xfq s ILE 31 Cb -0.25 -0.59 -0.02 0.00 0.13 0.00 0.00 42.46 41.73 1xfq s ILE 31 CO 0.01 0.12 -0.13 0.00 -1.91 0.00 0.00 174.94 173.03 1xfq s GLN 32 N -0.39 2.96 0.29 3.50 -2.07 -0.36 0.23 119.66 123.83 1xfq s GLN 32 Ca 0.02 -0.68 0.05 0.00 -1.82 0.00 0.00 55.36 52.93 1xfq s GLN 32 Cb -0.04 -2.52 -0.06 0.00 -1.09 0.00 0.00 33.01 29.30 1xfq s GLN 32 CO -0.00 0.42 -0.02 -0.48 -1.32 0.00 0.00 175.29 173.89 1xfq s LEU 33 N -0.20 2.39 0.36 2.60 2.34 -0.03 -0.88 118.68 125.26 1xfq s LEU 33 Ca 0.00 -1.25 -0.03 0.00 0.06 0.00 0.00 54.13 52.92 1xfq s LEU 33 Cb -0.13 -0.53 -0.04 0.00 -0.56 0.00 0.00 46.19 44.92 1xfq s LEU 33 CO 0.03 -0.44 0.61 1.51 -1.06 0.00 0.00 176.35 177.00 1xfq s ASP 34 N -3.45 6.34 -0.00 1.48 1.47 0.14 0.60 116.67 123.24 1xfq s ASP 34 Ca 0.31 0.64 0.01 0.00 1.18 0.00 0.00 52.55 54.70 1xfq s ASP 34 Cb 0.06 -2.12 0.04 0.00 -0.34 0.00 0.00 42.92 40.55 1xfq s ASP 34 CO 0.13 -0.33 0.94 0.61 0.68 0.00 0.00 175.17 177.19 1xfq n GLY 35 N -1.62 -0.35 0.09 2.12 0.00 -0.96 -2.93 105.19 101.53 1xfq n GLY 35 Ca -0.03 -0.04 0.01 0.00 0.00 0.00 0.00 46.02 45.96 1xfq n GLY 35 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1xfq n ASP 36 N -0.30 0.79 0.00 1.61 2.03 -1.26 -4.96 116.55 114.46 1xfq n ASP 36 Ca 0.01 0.35 0.00 0.00 0.52 0.00 0.00 54.79 55.67 1xfq n ASP 36 Cb 0.09 0.28 0.00 0.00 -0.72 0.00 0.00 41.12 40.76 1xfq n ASP 36 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1xfq n GLY 37 N 1.40 1.96 3.19 0.27 0.00 -1.15 -5.14 105.19 105.72 1xfq n GLY 37 Ca -0.10 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.77 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 -1.96 1.54 0.24 1.61 0.01 -1.25 -4.91 114.94 110.21 1xfq s ASN 38 Ca 0.00 -0.83 -0.30 0.00 -0.71 0.00 0.00 52.86 51.03 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 -0.25 1.12 -0.63 -1.51 0.00 0.00 177.10 175.83 1xfq s ILE 39 N -2.47 3.55 -0.21 0.60 -1.09 -1.04 -0.69 121.20 119.87 1xfq s ILE 39 Ca 0.07 1.46 -0.10 0.00 -2.23 0.00 0.00 60.65 59.85 1xfq s ILE 39 Cb -0.03 -3.93 -0.09 0.00 -1.58 0.00 0.00 42.46 36.83 1xfq s ILE 39 CO 0.00 0.31 -0.26 -0.11 -1.23 0.00 0.00 174.94 173.65 1xfq n LEU 40 N 1.66 1.53 -3.67 2.97 7.94 -0.54 -4.66 117.00 122.23 1xfq n LEU 40 Ca 0.01 0.23 -0.08 0.00 -1.11 0.00 0.00 56.01 55.06 1xfq n LEU 40 Cb 0.45 -0.61 -0.09 0.00 0.53 0.00 0.00 43.42 43.70 1xfq n LEU 40 CO 0.54 0.45 0.16 -1.58 -1.11 0.00 0.00 177.39 175.86 1xfq s GLN 41 N -2.38 0.50 -0.28 1.96 0.74 -0.06 -4.72 119.66 115.42 1xfq s GLN 41 Ca -0.29 1.01 -0.12 0.00 0.05 0.00 0.00 55.36 56.01 1xfq s GLN 41 Cb 0.11 0.13 -0.04 0.00 1.10 0.00 0.00 33.01 34.30 1xfq s GLN 41 CO 0.37 -0.17 0.25 -0.47 -0.55 0.00 0.00 175.29 174.72 1xfq s TYR 42 N 1.72 3.23 -0.26 1.67 6.14 -1.26 -1.22 117.35 127.36 1xfq s TYR 42 Ca -0.09 0.19 -0.13 0.00 0.64 0.00 0.00 57.07 57.68 1xfq s TYR 42 Cb -0.08 -2.45 -0.04 0.00 0.42 0.00 0.00 41.96 39.81 1xfq s TYR 42 CO -0.16 -0.20 0.30 -0.80 0.64 0.00 0.00 175.55 175.34 1xfq s ASN 43 N 1.72 6.19 -0.72 4.32 0.01 -1.16 -4.86 114.94 120.45 1xfq s ASN 43 Ca 0.09 0.21 0.04 0.00 -0.71 0.00 0.00 52.86 52.49 1xfq s ASN 43 Cb -0.16 -2.18 0.17 0.00 0.41 0.00 0.00 41.25 39.50 1xfq s ASN 43 CO 0.11 -0.12 0.52 0.00 -1.51 0.00 0.00 177.10 176.10 1xfq s ALA 44 N 1.84 3.84 -0.37 0.60 0.00 -1.26 -4.69 121.76 121.72 1xfq s ALA 44 Ca 0.12 -3.79 0.04 0.00 0.00 0.00 0.00 51.96 48.33 1xfq s ALA 44 Cb -0.16 -2.27 0.16 0.00 0.00 0.00 0.00 23.12 20.86 1xfq s ALA 44 CO 0.10 -2.10 0.44 0.00 0.00 0.00 0.00 175.76 174.20 1xfq s ALA 45 N -1.34 -0.97 -0.31 0.00 0.00 -1.26 -4.46 121.76 113.43 1xfq s ALA 45 Ca 0.24 -0.60 0.16 0.00 0.00 0.00 0.00 51.96 51.76 1xfq s ALA 45 Cb -0.07 -2.23 0.58 0.00 0.00 0.00 0.00 23.12 21.41 1xfq s ALA 45 CO -0.15 -2.13 1.49 0.39 0.00 0.00 0.00 175.76 175.36 1xfq n GLU 46 N 4.36 3.36 0.00 0.00 4.71 -1.26 -4.80 120.64 127.02 1xfq n GLU 46 Ca 0.10 -2.85 0.00 0.00 -0.01 0.00 0.00 57.16 54.41 1xfq n GLU 46 Cb 0.48 -1.89 0.00 0.00 -1.01 0.00 0.00 31.44 29.03 1xfq n GLU 46 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1xfq n GLY 47 N -0.11 0.91 3.08 0.62 0.00 -1.26 -5.11 105.19 103.32 1xfq n GLY 47 Ca 0.22 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 46.06 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 -0.54 1.29 0.23 1.61 -1.08 -1.26 -5.04 116.67 111.87 1xfq s ASP 48 Ca 0.00 -0.35 -0.07 0.00 -0.52 0.00 0.00 52.55 51.60 1xfq s ASP 48 Cb 0.00 -0.09 0.26 0.00 -1.46 0.00 0.00 42.92 41.63 1xfq s ASP 48 CO 0.00 0.03 1.86 0.40 0.52 0.00 0.00 175.17 177.98 1xfq h ILE 49 N 4.67 1.10 -2.46 4.11 2.04 -1.99 -3.39 117.51 121.61 1xfq h ILE 49 Ca -0.35 -0.34 0.01 0.00 1.00 0.00 0.00 64.86 65.18 1xfq h ILE 49 Cb 1.18 0.03 -0.01 0.00 -0.74 0.00 0.00 36.82 37.29 1xfq h ILE 49 CO 0.46 0.18 -0.65 0.41 0.00 0.00 0.00 178.15 178.55 1xfq n THR 50 N -4.60 -1.86 -1.90 -0.27 -1.04 -1.26 -4.77 114.28 98.58 1xfq n THR 50 Ca 0.10 0.95 -0.42 0.00 -2.04 0.00 0.00 64.05 62.63 1xfq n THR 50 Cb 0.11 -1.57 -0.03 0.00 -1.82 0.00 0.00 70.33 67.02 1xfq n THR 50 CO 0.00 0.00 0.00 -0.83 -0.64 0.00 0.00 175.07 173.60 1xfq s GLY 51 N -4.64 1.51 0.23 3.41 0.00 -1.26 -4.97 107.32 101.60 1xfq s GLY 51 Ca 0.00 1.08 -0.30 0.00 0.00 0.00 0.00 44.72 45.50 1xfq s GLY 51 CO 0.00 3.15 1.24 1.09 0.00 0.00 0.00 173.10 178.58 1xfq s ARG 52 N 4.04 4.46 -0.16 2.90 1.70 -1.26 -5.03 118.95 125.60 1xfq s ARG 52 Ca 0.78 1.98 -0.05 0.00 -0.47 0.00 0.00 55.73 57.96 1xfq s ARG 52 Cb -0.37 -3.19 0.08 0.00 -0.57 0.00 0.00 34.95 30.90 1xfq s ARG 52 CO 0.33 -0.11 0.32 0.34 -1.08 0.00 0.00 175.30 175.10 1xfq s ASP 53 N -0.05 0.14 0.26 -2.89 -1.08 -1.26 -5.03 116.67 106.76 1xfq s ASP 53 Ca 0.52 0.71 0.24 0.00 -0.52 0.00 0.00 52.55 53.51 1xfq s ASP 53 Cb -0.35 0.95 0.97 0.00 -1.46 0.00 0.00 42.92 43.04 1xfq s ASP 53 CO 0.40 -0.24 1.72 -0.81 0.52 0.00 0.00 175.17 176.76 1xfq n PRO 54 N 5.37 0.20 -0.19 4.34 -0.04 -1.26 -2.22 135.00 141.20 1xfq n PRO 54 Ca -0.07 0.41 0.11 0.00 -0.04 0.00 0.00 63.50 63.90 1xfq n PRO 54 Cb 0.50 -1.87 0.21 0.00 -0.04 0.00 0.00 33.50 32.29 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 -2.25 2.41 -0.01 0.54 4.76 -1.26 -3.90 118.16 118.44 1xfq n LYS 55 Ca 0.02 -2.21 0.02 0.00 -2.87 0.00 0.00 58.31 53.27 1xfq n LYS 55 Cb 0.25 -1.46 -0.13 0.00 -1.84 0.00 0.00 35.03 31.85 1xfq n LYS 55 CO 0.00 0.00 0.00 0.94 -1.37 0.00 0.00 177.40 176.97 1xfq n GLN 56 N 1.32 0.65 -2.88 1.97 -0.06 -0.94 -4.95 117.38 112.48 1xfq n GLN 56 Ca 0.18 0.01 -0.21 0.00 -2.00 0.00 0.00 57.00 54.98 1xfq n GLN 56 Cb 0.56 -1.64 0.08 0.00 -4.06 0.00 0.00 30.24 25.18 1xfq n GLN 56 CO 0.00 0.00 0.00 0.14 -0.20 0.00 0.00 177.06 177.00 1xfq s VAL 57 N -3.05 2.11 -0.87 1.69 -7.23 -1.23 -4.74 120.40 107.08 1xfq s VAL 57 Ca -0.06 -0.86 -0.14 0.00 -1.81 0.00 0.00 61.98 59.11 1xfq s VAL 57 Cb 0.10 -2.25 0.02 0.00 0.56 0.00 0.00 36.38 34.81 1xfq s VAL 57 CO 0.85 0.00 0.55 2.30 -0.31 0.00 0.00 175.10 178.49 1xfq n ILE 58 N -2.47 -2.55 0.03 -0.62 -5.35 -1.26 -4.87 119.36 102.27 1xfq n ILE 58 Ca 0.16 -0.23 -0.12 0.00 -0.27 0.00 0.00 62.75 62.29 1xfq n ILE 58 Cb 0.61 -2.23 -0.00 0.00 -1.74 0.00 0.00 39.64 36.28 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 -0.92 0.58 -7.38 3.28 0.00 -1.88 -3.38 103.07 93.37 1xfq h GLY 59 Ca -0.59 -0.82 -0.67 0.00 0.00 0.00 0.00 47.33 45.25 1xfq h GLY 59 CO 0.38 0.73 0.82 1.25 0.00 0.00 0.00 176.54 179.72 1xfq s LYS 60 N -3.65 3.49 -0.33 4.80 2.47 -1.26 -4.90 119.74 120.36 1xfq s LYS 60 Ca -0.07 -1.51 -0.02 0.00 -1.56 0.00 0.00 55.97 52.81 1xfq s LYS 60 Cb 0.10 -4.81 0.12 0.00 -1.46 0.00 0.00 37.83 31.78 1xfq s LYS 60 CO 0.86 -1.82 0.17 1.21 0.16 0.00 0.00 175.35 175.94 1xfq s ASN 61 N 3.76 3.25 0.00 1.43 2.47 -1.26 -2.48 114.94 122.10 1xfq s ASN 61 Ca 0.31 -1.81 0.00 0.00 0.42 0.00 0.00 52.86 51.78 1xfq s ASN 61 Cb -0.07 -0.41 0.00 0.00 -1.45 0.00 0.00 41.25 39.32 1xfq s ASN 61 CO -0.05 -0.37 0.00 2.22 -3.72 0.00 0.00 177.10 175.18 1xfq n PHE 62 N 4.55 0.00 -0.11 0.43 1.16 -1.26 -5.08 117.46 117.15 1xfq n PHE 62 Ca 0.04 0.00 -0.13 0.00 -1.87 0.00 0.00 57.45 55.50 1xfq n PHE 62 Cb 0.39 0.00 -0.15 0.00 -1.61 0.00 0.00 39.48 38.11 1xfq n PHE 62 CO 0.00 0.00 0.00 1.19 -1.87 0.00 0.00 176.76 176.08 1xfq n PHE 63 N -0.08 0.00 -3.53 2.97 3.72 -1.26 -4.78 117.46 114.50 1xfq n PHE 63 Ca 0.00 0.00 -0.41 0.00 -0.05 0.00 0.00 57.45 56.99 1xfq n PHE 63 Cb 0.00 -1.00 -0.08 0.00 -0.94 0.00 0.00 39.48 37.47 1xfq n PHE 63 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 1xfq s LYS 64 N -2.50 2.65 -0.40 -1.08 1.02 -1.26 -5.04 119.74 113.13 1xfq s LYS 64 Ca -0.18 -1.94 -0.21 0.00 0.02 0.00 0.00 55.97 53.65 1xfq s LYS 64 Cb 0.07 -3.98 0.01 0.00 -0.52 0.00 0.00 37.83 33.41 1xfq s LYS 64 CO 0.75 -1.21 0.68 0.34 -0.92 0.00 0.00 175.35 174.99 1xfq s ASP 65 N 2.42 6.40 -0.11 2.83 3.68 -1.26 -4.87 116.67 125.77 1xfq s ASP 65 Ca 0.08 -0.03 0.14 0.00 2.13 0.00 0.00 52.55 54.87 1xfq s ASP 65 Cb -0.24 -2.34 0.27 0.00 -1.45 0.00 0.00 42.92 39.16 1xfq s ASP 65 CO -0.02 -0.73 1.14 1.33 0.13 0.00 0.00 175.17 177.02 1xfq n VAL 66 N 5.80 1.48 -4.08 1.11 0.24 -1.26 -5.05 118.33 116.56 1xfq n VAL 66 Ca -0.00 -1.95 -0.36 0.00 -2.04 0.00 0.00 64.34 59.99 1xfq n VAL 66 Cb 0.48 -0.03 -0.07 0.00 -1.47 0.00 0.00 33.84 32.75 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 -2.24 3.63 -1.13 2.33 0.00 -1.26 -5.01 121.76 118.09 1xfq s ALA 67 Ca 0.27 -0.71 -0.24 0.00 0.00 0.00 0.00 51.96 51.28 1xfq s ALA 67 Cb 0.25 -1.77 -0.14 0.00 0.00 0.00 0.00 23.12 21.46 1xfq s ALA 67 CO -0.01 0.60 2.02 -2.14 0.00 0.00 0.00 175.76 176.24 1xfq s PRO 68 N -0.96 1.94 -0.02 0.00 0.02 -1.26 -4.87 135.00 129.85 1xfq s PRO 68 Ca 0.14 -0.81 0.03 0.00 0.02 0.00 0.00 61.00 60.38 1xfq s PRO 68 Cb -0.12 -5.12 -0.00 0.00 0.02 0.00 0.00 34.50 29.28 1xfq s PRO 68 CO 0.03 -4.61 -0.10 0.00 -0.33 0.00 0.00 177.00 171.99 1xfq s THR 70 N -0.01 3.89 -0.07 0.00 2.01 -1.26 -4.96 115.64 115.25 1xfq s THR 70 Ca -0.00 1.22 -0.30 0.00 0.31 0.00 0.00 61.69 62.92 1xfq s THR 70 Cb -0.07 -3.79 -0.05 0.00 0.01 0.00 0.00 72.50 68.61 1xfq s THR 70 CO 0.00 -0.02 1.54 1.51 -0.69 0.00 0.00 174.62 176.96 1xfq s ASP 71 N 1.93 6.75 0.00 3.53 -4.77 -1.26 -4.56 116.67 118.29 1xfq s ASP 71 Ca 0.62 2.11 0.00 0.00 -3.30 0.00 0.00 52.55 51.98 1xfq s ASP 71 Cb -0.29 -2.54 0.00 0.00 -1.09 0.00 0.00 42.92 39.00 1xfq s ASP 71 CO 0.24 -0.86 0.00 -0.24 0.70 0.00 0.00 175.17 175.01 1xfq n SER 72 N 6.73 0.00 -0.25 2.11 2.88 -1.26 -4.97 113.62 118.86 1xfq n SER 72 Ca 0.16 0.00 -0.01 0.00 -1.33 0.00 0.00 58.87 57.68 1xfq n SER 72 Cb 0.43 0.17 0.10 0.00 -0.75 0.00 0.00 64.21 64.16 1xfq n SER 72 CO 0.00 0.00 0.00 -0.65 -1.23 0.00 0.00 175.04 173.16 1xfq h PRO 73 N 0.00 0.74 0.00 -1.46 0.11 -2.01 -3.42 132.00 125.97 1xfq h PRO 73 Ca 0.00 -0.04 -0.27 0.00 0.11 0.00 0.00 66.00 65.79 1xfq h PRO 73 Cb 0.00 -0.17 0.05 0.00 0.11 0.00 0.00 31.00 31.00 1xfq h PRO 73 CO 0.00 0.49 0.08 0.39 -0.21 0.00 0.00 178.00 178.75 1xfq n GLU 74 N -4.74 0.11 0.00 1.05 1.02 -1.26 -4.46 120.64 112.36 1xfq n GLU 74 Ca 0.09 -1.58 0.00 0.00 -0.02 0.00 0.00 57.16 55.64 1xfq n GLU 74 Cb 0.16 -0.43 0.00 0.00 -0.02 0.00 0.00 31.44 31.15 1xfq n GLU 74 CO 0.00 0.00 0.00 1.19 1.18 0.00 0.00 177.13 179.50 1xfq n PHE 75 N -2.33 0.00 0.00 -0.32 3.01 -1.26 -4.89 117.46 111.68 1xfq n PHE 75 Ca 0.10 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.56 1xfq n PHE 75 Cb 0.35 -0.03 0.00 0.00 -0.01 0.00 0.00 39.48 39.79 1xfq n PHE 75 CO 0.00 0.00 0.00 0.66 1.01 0.00 0.00 176.76 178.43 1xfq n TYR 76 N -0.31 0.00 -3.51 1.38 4.01 -1.26 -2.53 117.16 114.93 1xfq n TYR 76 Ca 0.00 0.00 -0.27 0.00 -0.16 0.00 0.00 57.90 57.47 1xfq n TYR 76 Cb 0.00 0.00 -0.14 0.00 -0.31 0.00 0.00 39.34 38.89 1xfq n TYR 76 CO 0.00 0.00 0.00 0.20 -0.46 0.00 0.00 176.86 176.60 1xfq s GLY 77 N 0.00 0.38 -1.35 2.72 0.00 -1.26 -4.85 107.32 102.95 1xfq s GLY 77 Ca 0.00 -0.95 0.00 0.00 0.00 0.00 0.00 44.72 43.77 1xfq s GLY 77 CO 0.00 2.18 0.00 0.28 0.00 0.00 0.00 173.10 175.56 1xfq n LYS 78 N 5.25 -1.15 -0.29 2.90 4.76 -1.25 -4.84 118.16 123.55 1xfq n LYS 78 Ca -0.05 0.93 0.26 0.00 -2.87 0.00 0.00 58.31 56.57 1xfq n LYS 78 Cb 0.43 -5.07 0.59 0.00 -1.84 0.00 0.00 35.03 29.14 1xfq n LYS 78 CO 0.00 0.00 0.00 0.35 -1.37 0.00 0.00 177.40 176.38 1xfq h PHE 79 N 0.00 0.41 -0.63 2.13 3.04 -1.82 0.93 116.94 120.99 1xfq h PHE 79 Ca -0.26 0.01 -0.02 0.00 3.98 0.00 0.00 57.97 61.68 1xfq h PHE 79 Cb 0.96 -0.12 -0.03 0.00 2.56 0.00 0.00 35.95 39.32 1xfq h PHE 79 CO 0.44 0.05 0.30 0.87 -2.02 0.00 0.00 178.31 177.96 1xfq h LYS 80 N 0.26 0.91 0.00 1.11 1.57 -1.89 -1.70 116.57 116.82 1xfq h LYS 80 Ca 0.55 -0.13 -0.09 0.00 -1.87 0.00 0.00 60.65 59.11 1xfq h LYS 80 Cb 1.65 -0.16 -0.02 0.00 0.08 0.00 0.00 32.23 33.78 1xfq h LYS 80 CO -0.18 0.73 -1.12 1.49 -0.57 0.00 0.00 179.45 179.80 1xfq h GLU 81 N 0.87 0.00 -0.52 3.15 4.81 -0.59 -3.26 114.58 119.04 1xfq h GLU 81 Ca 0.22 0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 59.42 1xfq h GLU 81 Cb 0.12 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.47 1xfq h GLU 81 CO -0.03 0.18 0.23 0.78 -0.73 0.00 0.00 179.01 179.44 1xfq h GLY 82 N 3.82 0.82 0.78 1.92 0.00 1.00 0.53 103.07 111.94 1xfq h GLY 82 Ca -0.08 -0.42 -0.03 0.00 0.00 0.00 0.00 47.33 46.79 1xfq h GLY 82 CO 0.03 0.40 -0.02 -2.08 0.00 0.00 0.00 176.54 174.86 1xfq h VAL 83 N 0.70 1.28 0.00 4.60 2.07 -1.44 -2.35 116.25 121.11 1xfq h VAL 83 Ca 0.18 -0.95 -0.10 0.00 0.82 0.00 0.00 66.70 66.65 1xfq h VAL 83 Cb 0.15 1.56 -0.01 0.00 -1.52 0.00 0.00 31.29 31.47 1xfq h VAL 83 CO -0.02 0.28 -0.48 0.00 0.02 0.00 0.00 177.57 177.37 1xfq h ALA 84 N 0.74 0.82 -0.27 1.67 0.00 -1.56 -1.02 119.26 119.64 1xfq h ALA 84 Ca 0.04 -0.44 -0.04 0.00 0.00 0.00 0.00 54.91 54.47 1xfq h ALA 84 Cb 0.44 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.14 1xfq h ALA 84 CO 0.01 0.60 -0.02 1.03 0.00 0.00 0.00 179.25 180.87 1xfq h SER 85 N 0.00 0.38 0.00 0.00 0.87 0.07 -3.47 113.55 111.41 1xfq h SER 85 Ca -0.00 -0.07 0.00 0.00 -1.23 0.00 0.00 61.79 60.49 1xfq h SER 85 Cb 1.16 -0.10 0.00 0.00 -0.44 0.00 0.00 62.40 63.02 1xfq h SER 85 CO 0.06 0.46 0.00 0.61 -0.53 0.00 0.00 176.83 177.44 1xfq n GLY 86 N -0.94 0.64 2.69 5.77 0.00 -0.39 -4.93 105.19 108.03 1xfq n GLY 86 Ca 0.01 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 45.97 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 0.00 -1.74 -4.54 1.61 2.04 -1.16 -5.04 115.26 106.44 1xfq n ASN 87 Ca 0.00 -2.33 -0.14 0.00 -0.44 0.00 0.00 54.58 51.67 1xfq n ASN 87 Cb 0.00 1.19 -0.10 0.00 -2.53 0.00 0.00 39.78 38.34 1xfq n ASN 87 CO 0.00 0.00 0.00 -0.11 -0.44 0.00 0.00 177.26 176.71 1xfq n LEU 88 N 1.18 1.14 -3.48 -4.53 0.00 -0.91 -4.78 117.00 105.62 1xfq n LEU 88 Ca 0.02 -1.51 -0.23 0.00 0.00 0.00 0.00 56.01 54.29 1xfq n LEU 88 Cb 0.70 -1.48 -0.13 0.00 0.00 0.00 0.00 43.42 42.51 1xfq n LEU 88 CO -0.07 -2.60 -0.25 0.21 0.00 0.00 0.00 177.39 174.67 1xfq s ASN 89 N 8.62 2.50 0.06 1.96 2.47 -1.20 0.28 114.94 129.64 1xfq s ASN 89 Ca 0.94 -0.93 -0.26 0.00 0.42 0.00 0.00 52.86 53.02 1xfq s ASN 89 Cb -0.22 0.08 0.09 0.00 -1.45 0.00 0.00 41.25 39.75 1xfq s ASN 89 CO 0.17 -0.40 0.74 0.28 -3.72 0.00 0.00 177.10 174.16 1xfq s THR 90 N 2.23 0.00 -0.01 -5.21 -1.32 0.11 -4.94 115.64 106.49 1xfq s THR 90 Ca 0.09 0.00 -0.17 0.00 -1.21 0.00 0.00 61.69 60.40 1xfq s THR 90 Cb -0.15 -1.00 -0.06 0.00 -1.51 0.00 0.00 72.50 69.78 1xfq s THR 90 CO -0.31 0.00 0.46 0.00 -2.21 0.00 0.00 174.62 172.56 1xfq s MET 91 N -3.09 4.09 -0.23 7.08 0.23 -1.26 -1.07 119.30 125.06 1xfq s MET 91 Ca 0.01 0.50 -0.03 0.00 -1.03 0.00 0.00 55.69 55.14 1xfq s MET 91 Cb -0.01 -3.28 0.12 0.00 -1.53 0.00 0.00 34.83 30.13 1xfq s MET 91 CO -0.08 0.54 0.30 0.12 -2.03 0.00 0.00 175.02 173.88 1xfq s PHE 92 N -0.66 -0.57 -0.47 3.16 5.36 -0.41 -4.98 117.98 119.42 1xfq s PHE 92 Ca 0.25 0.48 -0.14 0.00 -0.96 0.00 0.00 56.93 56.57 1xfq s PHE 92 Cb -0.17 -0.18 0.08 0.00 -0.34 0.00 0.00 43.02 42.41 1xfq s PHE 92 CO 0.14 -0.69 0.38 -1.21 -1.46 0.00 0.00 175.22 172.38 1xfq s GLU 93 N 2.44 2.90 0.13 10.12 2.02 -1.26 -2.20 118.70 132.85 1xfq s GLU 93 Ca 0.10 -1.43 0.10 0.00 0.02 0.00 0.00 54.97 53.76 1xfq s GLU 93 Cb -0.15 -4.09 -0.04 0.00 0.10 0.00 0.00 34.13 29.95 1xfq s GLU 93 CO -0.16 -1.06 -0.25 1.52 0.02 0.00 0.00 175.26 175.33 1xfq s TYR 94 N 1.59 2.20 0.13 1.61 -0.85 -0.84 -4.94 117.35 116.25 1xfq s TYR 94 Ca 0.04 -0.39 0.10 0.00 -0.52 0.00 0.00 57.07 56.30 1xfq s TYR 94 Cb -0.25 -1.18 -0.04 0.00 0.38 0.00 0.00 41.96 40.87 1xfq s TYR 94 CO 0.05 0.32 -0.23 0.99 -1.52 0.00 0.00 175.55 175.16 1xfq s THR 95 N -1.13 2.48 -0.11 -3.49 2.01 -1.26 -1.17 115.64 112.97 1xfq s THR 95 Ca 0.13 -1.70 -0.23 0.00 0.31 0.00 0.00 61.69 60.20 1xfq s THR 95 Cb -0.10 -2.12 -0.03 0.00 0.01 0.00 0.00 72.50 70.26 1xfq s THR 95 CO 0.06 0.07 0.70 -0.36 -0.69 0.00 0.00 174.62 174.40 1xfq s PHE 96 N -1.16 3.52 0.15 4.92 0.08 -0.95 -4.97 117.98 119.56 1xfq s PHE 96 Ca 0.16 1.18 -0.17 0.00 0.12 0.00 0.00 56.93 58.23 1xfq s PHE 96 Cb -0.10 -2.83 0.02 0.00 -0.57 0.00 0.00 43.02 39.55 1xfq s PHE 96 CO 0.08 -0.00 1.78 -0.44 -0.10 0.00 0.00 175.22 176.53 1xfq h ASP 97 N 6.97 0.27 0.00 1.36 5.19 -1.98 -3.39 116.42 124.84 1xfq h ASP 97 Ca -0.38 0.01 0.00 0.00 -0.62 0.00 0.00 57.03 56.05 1xfq h ASP 97 Cb 1.18 -0.04 0.00 0.00 0.18 0.00 0.00 39.33 40.65 1xfq h ASP 97 CO 0.77 0.20 0.00 -1.22 -3.12 0.00 0.00 179.24 175.87 1xfq n TYR 98 N -4.93 0.00 0.00 4.55 4.01 -1.26 -4.79 117.16 114.74 1xfq n TYR 98 Ca 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.74 1xfq n TYR 98 Cb 0.08 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.11 1xfq n TYR 98 CO 0.00 0.00 0.00 0.94 -0.46 0.00 0.00 176.86 177.34 1xfq n GLN 99 N -0.74 0.00 0.10 -0.72 -0.06 -1.26 -3.27 117.38 111.44 1xfq n GLN 99 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 57.00 55.00 1xfq n GLN 99 Cb 0.00 0.00 0.00 0.00 -4.06 0.00 0.00 30.24 26.18 1xfq n GLN 99 CO 0.00 0.00 0.00 -0.12 -0.20 0.00 0.00 177.06 176.74 1xfq n MET 100 N 0.00 0.00 -3.86 3.69 0.00 -1.26 -5.05 117.12 110.65 1xfq n MET 100 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 57.70 57.40 1xfq n MET 100 Cb 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 33.22 33.08 1xfq n MET 100 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 175.97 176.96 1xfq s THR 101 N -2.00 1.71 -0.82 1.12 2.01 -1.24 -5.07 115.64 111.36 1xfq s THR 101 Ca 0.00 -2.24 -0.31 0.00 0.31 0.00 0.00 61.69 59.45 1xfq s THR 101 Cb 0.00 -2.24 -0.18 0.00 0.01 0.00 0.00 72.50 70.09 1xfq s THR 101 CO 0.00 -0.72 2.58 -0.81 -0.69 0.00 0.00 174.62 174.98 1xfq n PRO 102 N 4.12 0.30 -4.22 4.92 -0.04 -1.20 -4.91 135.00 133.96 1xfq n PRO 102 Ca 0.03 0.01 -0.35 0.00 -0.04 0.00 0.00 63.50 63.16 1xfq n PRO 102 Cb 0.39 -2.01 -0.09 0.00 -0.04 0.00 0.00 33.50 31.74 1xfq n PRO 102 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 1xfq s THR 103 N 9.52 4.52 -0.23 0.52 2.01 -1.26 -4.90 115.64 125.82 1xfq s THR 103 Ca 1.25 -0.15 -0.13 0.00 0.31 0.00 0.00 61.69 62.97 1xfq s THR 103 Cb -1.00 -2.96 -0.05 0.00 0.01 0.00 0.00 72.50 68.51 1xfq s THR 103 CO 0.45 0.55 0.26 -0.75 -0.69 0.00 0.00 174.62 174.44 1xfq s LYS 104 N -0.40 4.09 0.16 4.92 2.20 -1.22 -2.24 119.74 127.25 1xfq s LYS 104 Ca 0.08 -0.09 0.03 0.00 -0.36 0.00 0.00 55.97 55.63 1xfq s LYS 104 Cb -0.12 -3.56 -0.04 0.00 -1.51 0.00 0.00 37.83 32.60 1xfq s LYS 104 CO 0.02 -0.02 0.26 0.14 -0.36 0.00 0.00 175.35 175.39 1xfq s VAL 105 N 1.30 5.14 -0.26 4.02 -7.23 -0.32 -0.05 120.40 122.99 1xfq s VAL 105 Ca 0.12 -0.80 -0.00 0.00 -1.81 0.00 0.00 61.98 59.48 1xfq s VAL 105 Cb -0.14 -3.66 0.08 0.00 0.56 0.00 0.00 36.38 33.22 1xfq s VAL 105 CO 0.07 -0.12 0.03 -0.54 -0.31 0.00 0.00 175.10 174.22 1xfq s LYS 106 N -3.28 1.10 -0.02 4.82 1.02 0.94 -1.99 119.74 122.33 1xfq s LYS 106 Ca 0.34 -1.00 -0.01 0.00 0.02 0.00 0.00 55.97 55.32 1xfq s LYS 106 Cb -0.11 -2.36 -0.04 0.00 -0.52 0.00 0.00 37.83 34.81 1xfq s LYS 106 CO 0.27 -0.77 0.06 0.14 -0.92 0.00 0.00 175.35 174.13 1xfq s VAL 107 N 1.51 4.62 -0.34 3.17 -7.23 -0.93 -2.15 120.40 119.05 1xfq s VAL 107 Ca 0.02 -0.39 0.01 0.00 -1.81 0.00 0.00 61.98 59.81 1xfq s VAL 107 Cb -0.18 -3.08 0.09 0.00 0.56 0.00 0.00 36.38 33.77 1xfq s VAL 107 CO -0.13 0.40 0.05 -2.28 -0.31 0.00 0.00 175.10 172.83 1xfq s HIS 108 N -1.13 3.57 -0.18 2.82 2.46 -0.08 -1.28 115.29 121.47 1xfq s HIS 108 Ca 0.21 -2.59 -0.06 0.00 0.47 0.00 0.00 55.06 53.09 1xfq s HIS 108 Cb -0.12 -2.72 -0.03 0.00 -0.13 0.00 0.00 32.58 29.58 1xfq s HIS 108 CO 0.11 -0.92 0.02 0.00 -2.47 0.00 0.00 174.74 171.48 1xfq s MET 109 N 1.04 3.80 -0.02 2.88 0.23 -0.23 -1.54 119.30 125.47 1xfq s MET 109 Ca 0.05 -0.44 0.00 0.00 -1.03 0.00 0.00 55.69 54.27 1xfq s MET 109 Cb -0.20 -3.11 0.02 0.00 -1.53 0.00 0.00 34.83 30.01 1xfq s MET 109 CO -0.06 0.19 0.01 -1.59 -2.03 0.00 0.00 175.02 171.55 1xfq s LYS 110 N 0.56 0.05 -0.31 3.16 -2.85 -0.97 0.03 119.74 119.41 1xfq s LYS 110 Ca 0.01 0.10 -0.30 0.00 -1.00 0.00 0.00 55.97 54.78 1xfq s LYS 110 Cb -0.13 -0.23 -0.08 0.00 -2.06 0.00 0.00 37.83 35.33 1xfq s LYS 110 CO 0.02 -0.10 2.26 1.17 0.10 0.00 0.00 175.35 178.79 1xfq n LYS 111 N 3.82 1.52 -1.66 1.78 4.81 0.14 0.74 118.16 129.32 1xfq n LYS 111 Ca -0.23 0.37 -0.44 0.00 -0.87 0.00 0.00 58.31 57.14 1xfq n LYS 111 Cb 0.53 -3.00 -0.02 0.00 0.02 0.00 0.00 35.03 32.56 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 11.75 0.78 1.46 3.14 0.00 0.40 -4.84 120.51 133.21 1xfq n ALA 112 Ca 0.35 0.40 0.07 0.00 0.00 0.00 0.00 53.44 54.26 1xfq n ALA 112 Cb 0.39 -2.20 0.43 0.00 0.00 0.00 0.00 19.45 18.07 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 1.52 0.00 0.07 0.00 4.77 -1.26 -2.61 117.00 119.50 1xfq n LEU 113 Ca 0.09 0.00 -0.11 0.00 -0.03 0.00 0.00 56.01 55.96 1xfq n LEU 113 Cb 0.32 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.28 1xfq n LEU 113 CO 0.62 0.00 -0.01 0.28 -1.33 0.00 0.00 177.39 176.95 1xfq h SER 114 N 0.00 0.19 0.00 -1.43 0.02 -1.93 -3.49 113.55 106.92 1xfq h SER 114 Ca 0.00 -0.22 0.00 0.00 -0.84 0.00 0.00 61.79 60.73 1xfq h SER 114 Cb 0.00 -0.06 0.00 0.00 0.14 0.00 0.00 62.40 62.48 1xfq h SER 114 CO 0.00 1.17 0.00 0.61 -1.14 0.00 0.00 176.83 177.47 1xfq n GLY 115 N 1.46 3.35 2.69 -3.77 0.00 -1.07 -5.03 105.19 102.82 1xfq n GLY 115 Ca -0.05 -0.35 -0.10 0.00 0.00 0.00 0.00 46.02 45.52 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 -1.72 -3.63 1.61 4.64 -1.26 -4.86 116.55 111.33 1xfq n ASP 116 Ca 0.00 -0.27 -0.11 0.00 -1.38 0.00 0.00 54.79 53.03 1xfq n ASP 116 Cb 0.00 -0.55 -0.05 0.00 -1.04 0.00 0.00 41.12 39.48 1xfq n ASP 116 CO 0.00 0.00 0.00 -0.94 -0.82 0.00 0.00 177.20 175.44 1xfq s SER 117 N -1.89 -0.25 -0.02 1.67 1.04 -1.26 -2.27 113.70 110.72 1xfq s SER 117 Ca 0.03 -0.29 0.01 0.00 0.48 0.00 0.00 55.95 56.18 1xfq s SER 117 Cb -0.00 0.47 0.01 0.00 0.10 0.00 0.00 66.02 66.60 1xfq s SER 117 CO 0.31 -0.85 -0.03 -0.31 0.98 0.00 0.00 173.24 173.34 1xfq s TYR 118 N -3.73 0.46 0.62 5.02 1.51 0.20 0.15 117.35 121.58 1xfq s TYR 118 Ca 0.02 -0.08 -0.06 0.00 -1.01 0.00 0.00 57.07 55.94 1xfq s TYR 118 Cb 0.02 -0.40 0.02 0.00 -0.11 0.00 0.00 41.96 41.49 1xfq s TYR 118 CO -0.12 -0.08 0.93 -1.58 -1.11 0.00 0.00 175.55 173.60 1xfq s TRP 119 N 0.43 3.19 -0.31 2.71 0.52 0.23 -0.85 118.94 124.85 1xfq s TRP 119 Ca -0.05 0.62 -0.03 0.00 0.02 0.00 0.00 56.10 56.66 1xfq s TRP 119 Cb -0.08 -2.84 0.11 0.00 -1.15 0.00 0.00 33.47 29.51 1xfq s TRP 119 CO -0.00 -0.96 0.15 0.08 0.02 0.00 0.00 176.95 176.24 1xfq s VAL 120 N -3.06 0.08 -0.58 4.03 1.01 0.14 -2.29 120.40 119.73 1xfq s VAL 120 Ca 0.55 -1.07 -0.20 0.00 0.00 0.00 0.00 61.98 61.27 1xfq s VAL 120 Cb -0.11 -1.08 0.08 0.00 0.00 0.00 0.00 36.38 35.28 1xfq s VAL 120 CO 0.45 -0.79 0.73 -0.36 0.00 0.00 0.00 175.10 175.13 1xfq s PHE 121 N 1.79 2.95 0.11 5.22 0.40 -0.59 -2.10 117.98 125.76 1xfq s PHE 121 Ca 0.11 -0.73 0.09 0.00 -0.60 0.00 0.00 56.93 55.80 1xfq s PHE 121 Cb -0.18 -3.92 -0.04 0.00 0.51 0.00 0.00 43.02 39.39 1xfq s PHE 121 CO -0.26 -1.28 -0.16 0.54 0.70 0.00 0.00 175.22 174.76 1xfq s VAL 122 N 2.95 2.95 -0.05 -0.44 0.11 0.10 -0.90 120.40 125.11 1xfq s VAL 122 Ca 0.15 -1.46 -0.11 0.00 -2.93 0.00 0.00 61.98 57.63 1xfq s VAL 122 Cb -0.21 -2.36 0.02 0.00 -1.53 0.00 0.00 36.38 32.30 1xfq s VAL 122 CO 0.09 0.10 0.26 -1.59 -3.33 0.00 0.00 175.10 170.64 1xfq s LYS 123 N -2.16 0.48 0.01 1.54 0.00 -0.91 -4.26 119.74 114.44 1xfq s LYS 123 Ca 0.19 0.03 0.06 0.00 0.00 0.00 0.00 55.97 56.25 1xfq s LYS 123 Cb -0.11 0.22 -0.03 0.00 0.00 0.00 0.00 37.83 37.91 1xfq s LYS 123 CO 0.11 -0.11 -0.19 -0.98 0.00 0.00 0.00 175.35 174.19 1xfq s ARG 124 N -0.68 2.16 0.00 1.78 1.70 -1.26 -0.04 118.95 122.62 1xfq s ARG 124 Ca -0.08 -0.91 0.24 0.00 -0.47 0.00 0.00 55.73 54.51 1xfq s ARG 124 Cb -0.04 -2.20 0.19 0.00 -0.57 0.00 0.00 34.95 32.32 1xfq s ARG 124 CO 0.02 0.56 1.25 0.28 -1.08 0.00 0.00 175.30 176.33