#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xfq n ALA 27 N 0.00 0.00 -3.49 1.96 0.00 -1.26 -4.56 120.51 113.15 1xfq n ALA 27 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.02 1xfq n ALA 27 Cb 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.38 1xfq n ALA 27 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.50 177.44 1xfq s PHE 28 N 0.00 3.44 -0.53 0.00 0.08 -1.26 -4.57 117.98 115.14 1xfq s PHE 28 Ca 0.00 -1.87 0.03 0.00 0.12 0.00 0.00 56.93 55.21 1xfq s PHE 28 Cb 0.00 -3.57 0.42 0.00 -0.57 0.00 0.00 43.02 39.30 1xfq s PHE 28 CO 0.00 -0.98 1.48 0.41 -0.10 0.00 0.00 175.22 176.03 1xfq n GLY 29 N 4.69 5.99 3.40 4.36 0.00 -0.52 -4.84 105.19 118.27 1xfq n GLY 29 Ca -0.04 -2.61 -0.44 0.00 0.00 0.00 0.00 46.02 42.93 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 -3.72 3.46 -0.00 4.61 0.00 -1.24 -0.01 121.76 124.85 1xfq s ALA 30 Ca 0.52 -2.04 0.02 0.00 0.00 0.00 0.00 51.96 50.46 1xfq s ALA 30 Cb 0.43 -3.33 -0.01 0.00 0.00 0.00 0.00 23.12 20.22 1xfq s ALA 30 CO -0.15 -2.04 -0.06 -1.50 0.00 0.00 0.00 175.76 172.01 1xfq s ILE 31 N 2.32 0.48 -0.22 0.00 2.07 0.25 -0.21 121.20 125.89 1xfq s ILE 31 Ca 0.10 -0.31 -0.05 0.00 -1.41 0.00 0.00 60.65 58.99 1xfq s ILE 31 Cb -0.23 -0.42 -0.02 0.00 0.13 0.00 0.00 42.46 41.93 1xfq s ILE 31 CO 0.08 0.10 -0.00 0.00 -1.91 0.00 0.00 174.94 173.21 1xfq s GLN 32 N -0.23 3.51 0.14 3.50 -2.07 -0.25 -0.09 119.66 124.18 1xfq s GLN 32 Ca 0.02 -0.56 0.09 0.00 -1.82 0.00 0.00 55.36 53.09 1xfq s GLN 32 Cb -0.03 -3.11 -0.04 0.00 -1.09 0.00 0.00 33.01 28.74 1xfq s GLN 32 CO -0.00 -0.15 -0.22 -0.48 -1.32 0.00 0.00 175.29 173.12 1xfq s LEU 33 N 1.41 2.37 0.62 2.60 0.05 -0.90 -1.60 118.68 123.23 1xfq s LEU 33 Ca 0.05 -0.78 -0.16 0.00 0.05 0.00 0.00 54.13 53.29 1xfq s LEU 33 Cb -0.15 -0.98 -0.02 0.00 -2.05 0.00 0.00 46.19 42.99 1xfq s LEU 33 CO -0.00 0.07 1.10 -0.62 -0.55 0.00 0.00 176.35 176.34 1xfq s ASP 34 N -2.30 5.38 0.00 1.48 -1.08 0.18 0.55 116.67 120.88 1xfq s ASP 34 Ca 0.13 1.98 0.00 0.00 -0.52 0.00 0.00 52.55 54.14 1xfq s ASP 34 Cb -0.08 -2.55 0.00 0.00 -1.46 0.00 0.00 42.92 38.83 1xfq s ASP 34 CO 0.06 -1.44 0.94 0.61 0.52 0.00 0.00 175.17 175.86 1xfq n GLY 35 N -0.53 1.74 0.00 2.66 0.00 -0.70 -2.40 105.19 105.95 1xfq n GLY 35 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.12 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 0.70 1.06 0.00 1.61 4.64 -1.26 -4.94 116.55 118.36 1xfq n ASP 36 Ca 0.00 0.00 0.00 0.00 -1.38 0.00 0.00 54.79 53.41 1xfq n ASP 36 Cb 0.42 0.07 0.00 0.00 -1.04 0.00 0.00 41.12 40.57 1xfq n ASP 36 CO 0.00 0.00 0.00 0.61 -0.82 0.00 0.00 177.20 176.99 1xfq n GLY 37 N 1.38 0.03 3.52 0.27 0.00 -1.01 -4.91 105.19 104.47 1xfq n GLY 37 Ca 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.68 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 -0.14 5.00 -0.33 1.61 0.01 -1.26 -4.94 114.94 114.90 1xfq s ASN 38 Ca 0.00 -0.09 -0.29 0.00 -0.71 0.00 0.00 52.86 51.77 1xfq s ASN 38 Cb 0.00 -1.83 0.01 0.00 0.41 0.00 0.00 41.25 39.84 1xfq s ASN 38 CO 0.00 0.15 1.14 -0.63 -1.51 0.00 0.00 177.10 176.25 1xfq s ILE 39 N 0.49 4.39 -0.16 0.60 -1.09 -0.59 0.50 121.20 125.34 1xfq s ILE 39 Ca -0.01 1.58 -0.20 0.00 -2.23 0.00 0.00 60.65 59.79 1xfq s ILE 39 Cb -0.14 -4.36 -0.23 0.00 -1.58 0.00 0.00 42.46 36.15 1xfq s ILE 39 CO 0.02 -0.52 0.43 -0.07 -1.23 0.00 0.00 174.94 173.57 1xfq h LEU 40 N 10.37 0.14 -7.03 2.97 3.38 -1.47 0.12 115.31 123.80 1xfq h LEU 40 Ca -0.22 -0.73 -0.05 0.00 0.09 0.00 0.00 57.88 56.97 1xfq h LEU 40 Cb 1.07 -0.05 -0.21 0.00 0.09 0.00 0.00 40.66 41.57 1xfq h LEU 40 CO 1.04 1.46 0.12 -1.58 0.09 0.00 0.00 178.44 179.57 1xfq s GLN 41 N -2.38 0.87 -0.23 1.13 0.74 -0.91 -4.63 119.66 114.25 1xfq s GLN 41 Ca -0.24 0.79 -0.02 0.00 0.05 0.00 0.00 55.36 55.94 1xfq s GLN 41 Cb 0.04 0.42 0.01 0.00 1.10 0.00 0.00 33.01 34.58 1xfq s GLN 41 CO 0.67 -0.15 -0.07 -0.47 -0.55 0.00 0.00 175.29 174.73 1xfq s TYR 42 N -0.01 2.99 -0.77 1.67 6.04 -1.26 -1.09 117.35 124.92 1xfq s TYR 42 Ca -0.03 -1.32 -0.14 0.00 0.04 0.00 0.00 57.07 55.62 1xfq s TYR 42 Cb -0.04 -2.06 0.20 0.00 -1.04 0.00 0.00 41.96 39.02 1xfq s TYR 42 CO 0.03 -0.67 0.71 -0.80 -1.54 0.00 0.00 175.55 173.28 1xfq s ASN 43 N 1.38 6.61 -0.30 4.32 0.01 0.71 -4.89 114.94 122.78 1xfq s ASN 43 Ca 0.03 -2.55 -0.11 0.00 -0.71 0.00 0.00 52.86 49.52 1xfq s ASN 43 Cb -0.15 -2.20 0.19 0.00 0.41 0.00 0.00 41.25 39.50 1xfq s ASN 43 CO -0.05 -0.61 1.03 0.00 -1.51 0.00 0.00 177.10 175.96 1xfq s ALA 44 N 0.39 -4.05 -1.00 0.60 0.00 -1.26 -3.73 121.76 112.71 1xfq s ALA 44 Ca 0.15 1.34 -0.23 0.00 0.00 0.00 0.00 51.96 53.22 1xfq s ALA 44 Cb -0.14 -2.85 0.06 0.00 0.00 0.00 0.00 23.12 20.19 1xfq s ALA 44 CO -0.07 -2.13 1.41 0.00 0.00 0.00 0.00 175.76 174.97 1xfq s ALA 45 N 2.85 2.77 -0.66 0.00 0.00 -1.26 -4.65 121.76 120.81 1xfq s ALA 45 Ca 0.26 -2.25 0.07 0.00 0.00 0.00 0.00 51.96 50.04 1xfq s ALA 45 Cb -0.01 -4.47 0.14 0.00 0.00 0.00 0.00 23.12 18.78 1xfq s ALA 45 CO -0.22 -3.55 1.01 -0.85 0.00 0.00 0.00 175.76 172.16 1xfq n GLU 46 N 8.72 1.96 0.00 0.00 0.28 -1.26 -4.90 120.64 125.44 1xfq n GLU 46 Ca 0.30 -1.54 0.00 0.00 -0.16 0.00 0.00 57.16 55.77 1xfq n GLU 46 Cb 0.51 -1.15 0.00 0.00 1.43 0.00 0.00 31.44 32.22 1xfq n GLU 46 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1xfq n GLY 47 N 0.21 -1.14 3.29 -1.84 0.00 -1.26 -5.16 105.19 99.28 1xfq n GLY 47 Ca 0.06 0.29 -0.10 0.00 0.00 0.00 0.00 46.02 46.27 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 -0.36 -0.16 0.16 1.61 2.15 -1.26 -5.05 116.67 113.76 1xfq s ASP 48 Ca 0.00 -0.38 -0.20 0.00 0.43 0.00 0.00 52.55 52.40 1xfq s ASP 48 Cb 0.00 0.44 0.06 0.00 -0.30 0.00 0.00 42.92 43.12 1xfq s ASP 48 CO 0.00 -0.82 1.65 0.40 -0.17 0.00 0.00 175.17 176.23 1xfq h ILE 49 N 2.46 0.51 -0.30 4.11 2.04 -1.98 -3.05 117.51 121.29 1xfq h ILE 49 Ca -0.34 0.00 -0.70 0.00 1.00 0.00 0.00 64.86 64.82 1xfq h ILE 49 Cb 1.24 0.51 -0.03 0.00 -0.74 0.00 0.00 36.82 37.80 1xfq h ILE 49 CO 0.49 0.00 3.32 0.41 0.00 0.00 0.00 178.15 182.37 1xfq n THR 50 N -5.34 4.30 -2.36 -0.27 -1.04 -1.26 -4.85 114.28 103.46 1xfq n THR 50 Ca 0.00 -3.11 -0.43 0.00 -2.04 0.00 0.00 64.05 58.47 1xfq n THR 50 Cb 0.25 -2.50 0.00 0.00 -1.82 0.00 0.00 70.33 66.26 1xfq n THR 50 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1xfq n GLY 51 N 3.31 3.39 2.06 3.41 0.00 -1.16 -4.81 105.19 111.40 1xfq n GLY 51 Ca 0.67 -1.63 -0.17 0.00 0.00 0.00 0.00 46.02 44.90 1xfq n GLY 51 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1xfq n ARG 52 N 7.01 2.31 -3.27 1.61 1.85 -1.26 -4.89 116.66 120.02 1xfq n ARG 52 Ca 0.48 -1.24 -0.40 0.00 -1.00 0.00 0.00 57.85 55.68 1xfq n ARG 52 Cb 0.43 -2.14 -0.08 0.00 -1.05 0.00 0.00 32.46 29.62 1xfq n ARG 52 CO 0.00 0.00 0.00 0.34 -0.01 0.00 0.00 177.63 177.96 1xfq s ASP 53 N 1.99 6.35 0.00 2.89 -1.08 -1.26 -4.94 116.67 120.61 1xfq s ASP 53 Ca 0.67 0.22 0.09 0.00 -0.52 0.00 0.00 52.55 53.01 1xfq s ASP 53 Cb 0.30 -2.26 0.39 0.00 -1.46 0.00 0.00 42.92 39.89 1xfq s ASP 53 CO -0.02 -0.36 1.28 -0.81 0.52 0.00 0.00 175.17 175.78 1xfq n PRO 54 N 5.60 1.32 -0.08 4.34 -0.04 -1.26 -3.34 135.00 141.54 1xfq n PRO 54 Ca -0.05 -0.49 0.05 0.00 -0.04 0.00 0.00 63.50 62.97 1xfq n PRO 54 Cb 0.49 -1.18 0.09 0.00 -0.04 0.00 0.00 33.50 32.86 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 -0.17 2.37 -0.01 0.54 4.76 -1.26 -4.35 118.16 120.05 1xfq n LYS 55 Ca 0.08 -2.05 0.08 0.00 -2.87 0.00 0.00 58.31 53.55 1xfq n LYS 55 Cb 0.14 -1.27 0.08 0.00 -1.84 0.00 0.00 35.03 32.13 1xfq n LYS 55 CO 0.00 0.00 0.00 1.04 -1.37 0.00 0.00 177.40 177.07 1xfq n GLN 56 N -0.74 1.39 -3.58 1.97 1.13 -1.21 -4.99 117.38 111.35 1xfq n GLN 56 Ca 0.09 -1.53 -0.27 0.00 -1.94 0.00 0.00 57.00 53.34 1xfq n GLN 56 Cb 0.46 -1.33 0.05 0.00 0.11 0.00 0.00 30.24 29.53 1xfq n GLN 56 CO 0.00 0.00 0.00 0.28 -1.44 0.00 0.00 177.06 175.90 1xfq n VAL 57 N 0.96 -6.55 -4.27 5.09 0.31 -1.26 -5.01 118.33 107.59 1xfq n VAL 57 Ca 0.10 -1.03 -0.15 0.00 -0.01 0.00 0.00 64.34 63.25 1xfq n VAL 57 Cb 0.43 -4.82 -0.10 0.00 -0.91 0.00 0.00 33.84 28.44 1xfq n VAL 57 CO 0.00 0.00 0.00 0.27 -1.32 0.00 0.00 176.83 175.78 1xfq s ILE 58 N -3.46 0.64 -0.65 2.52 -4.36 -1.26 -4.79 121.20 109.84 1xfq s ILE 58 Ca 0.44 -1.99 -0.01 0.00 -0.26 0.00 0.00 60.65 58.83 1xfq s ILE 58 Cb -0.13 -2.31 0.00 0.00 1.25 0.00 0.00 42.46 41.27 1xfq s ILE 58 CO 0.83 -0.30 0.12 0.61 0.24 0.00 0.00 174.94 176.44 1xfq n GLY 59 N -0.32 0.13 3.14 6.27 0.00 -1.22 -4.94 105.19 108.24 1xfq n GLY 59 Ca -0.04 -0.49 -0.38 0.00 0.00 0.00 0.00 46.02 45.12 1xfq n GLY 59 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1xfq s LYS 60 N -4.70 2.34 -0.45 1.61 2.47 0.03 -5.00 119.74 116.03 1xfq s LYS 60 Ca 0.06 -2.08 -0.00 0.00 -1.56 0.00 0.00 55.97 52.39 1xfq s LYS 60 Cb -0.03 -3.73 0.12 0.00 -1.46 0.00 0.00 37.83 32.73 1xfq s LYS 60 CO 0.07 -1.14 0.22 1.21 0.16 0.00 0.00 175.35 175.88 1xfq s ASN 61 N 1.61 4.99 0.10 1.43 3.04 -1.26 -1.54 114.94 123.31 1xfq s ASN 61 Ca 0.11 -2.39 0.06 0.00 0.04 0.00 0.00 52.86 50.68 1xfq s ASN 61 Cb -0.22 -1.76 -0.03 0.00 -1.54 0.00 0.00 41.25 37.70 1xfq s ASN 61 CO -0.03 -0.42 -0.14 0.12 -3.04 0.00 0.00 177.10 173.58 1xfq s PHE 62 N 0.60 1.34 -1.48 0.43 2.19 -1.26 -5.03 117.98 114.77 1xfq s PHE 62 Ca 0.12 -0.51 0.28 0.00 0.33 0.00 0.00 56.93 57.16 1xfq s PHE 62 Cb -0.22 -0.73 1.46 0.00 -1.31 0.00 0.00 43.02 42.23 1xfq s PHE 62 CO -0.04 0.11 1.99 1.19 1.83 0.00 0.00 175.22 180.29 1xfq n PHE 63 N 0.89 0.00 -3.35 10.12 3.72 -1.26 -4.67 117.46 122.90 1xfq n PHE 63 Ca -0.18 0.00 0.02 0.00 -0.05 0.00 0.00 57.45 57.24 1xfq n PHE 63 Cb 0.56 -0.26 -0.04 0.00 -0.94 0.00 0.00 39.48 38.79 1xfq n PHE 63 CO 0.00 0.00 0.00 -1.59 -0.05 0.00 0.00 176.76 175.12 1xfq s LYS 64 N -2.52 0.20 0.12 -1.08 -2.85 -1.26 -5.02 119.74 107.34 1xfq s LYS 64 Ca 0.28 0.50 0.15 0.00 -1.00 0.00 0.00 55.97 55.90 1xfq s LYS 64 Cb 0.19 0.28 -0.09 0.00 -2.06 0.00 0.00 37.83 36.15 1xfq s LYS 64 CO 0.42 -0.07 1.03 0.22 0.10 0.00 0.00 175.35 177.05 1xfq h ASP 65 N 7.19 0.00 -5.62 0.03 1.82 -1.91 -3.49 116.42 114.45 1xfq h ASP 65 Ca -0.16 0.00 -0.30 0.00 -0.39 0.00 0.00 57.03 56.18 1xfq h ASP 65 Cb 1.13 0.00 0.17 0.00 0.68 0.00 0.00 39.33 41.31 1xfq h ASP 65 CO 0.09 0.61 -0.84 0.52 -1.61 0.00 0.00 179.24 178.00 1xfq n VAL 66 N -3.02 -7.78 -3.31 2.25 0.31 -1.26 -5.01 118.33 100.52 1xfq n VAL 66 Ca -0.06 -1.05 -0.22 0.00 -0.01 0.00 0.00 64.34 63.00 1xfq n VAL 66 Cb 0.83 -5.77 -0.08 0.00 -0.91 0.00 0.00 33.84 27.91 1xfq n VAL 66 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1xfq s ALA 67 N -3.41 0.47 0.12 3.52 0.00 -1.26 -5.01 121.76 116.19 1xfq s ALA 67 Ca 0.31 -1.79 -0.11 0.00 0.00 0.00 0.00 51.96 50.38 1xfq s ALA 67 Cb -0.05 -1.84 -0.10 0.00 0.00 0.00 0.00 23.12 21.13 1xfq s ALA 67 CO 0.75 -2.07 1.37 -1.00 0.00 0.00 0.00 175.76 174.81 1xfq h PRO 68 N 6.03 0.80 -1.84 0.00 0.13 -1.94 -3.43 132.00 131.75 1xfq h PRO 68 Ca 0.17 -0.58 -0.27 0.00 -0.87 0.00 0.00 66.00 64.44 1xfq h PRO 68 Cb 0.98 0.10 -0.30 0.00 0.13 0.00 0.00 31.00 31.91 1xfq h PRO 68 CO 0.27 1.20 -0.60 0.00 -0.23 0.00 0.00 178.00 178.64 1xfq n THR 70 N 4.93 0.22 -3.54 0.00 -1.04 -1.26 -5.15 114.28 108.44 1xfq n THR 70 Ca 0.04 0.07 -0.17 0.00 -2.04 0.00 0.00 64.05 61.96 1xfq n THR 70 Cb 0.48 -0.63 -0.06 0.00 -1.82 0.00 0.00 70.33 68.30 1xfq n THR 70 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 1xfq s ASP 71 N -4.99 -0.59 -0.33 8.00 2.15 -1.26 -5.13 116.67 114.52 1xfq s ASP 71 Ca 0.00 0.56 0.03 0.00 0.43 0.00 0.00 52.55 53.58 1xfq s ASP 71 Cb 0.00 0.52 0.10 0.00 -0.30 0.00 0.00 42.92 43.23 1xfq s ASP 71 CO 0.00 -0.63 0.05 -0.44 -0.17 0.00 0.00 175.17 173.98 1xfq s SER 72 N -1.38 4.67 0.41 -0.34 0.01 -1.26 -4.94 113.70 110.87 1xfq s SER 72 Ca -0.10 -2.06 0.29 0.00 1.31 0.00 0.00 55.95 55.39 1xfq s SER 72 Cb -0.01 -1.54 1.08 0.00 0.21 0.00 0.00 66.02 65.76 1xfq s SER 72 CO 0.07 -0.37 1.84 1.55 0.41 0.00 0.00 173.24 176.73 1xfq h PRO 73 N 7.67 0.00 -6.75 12.44 0.13 -2.05 -3.44 132.00 140.01 1xfq h PRO 73 Ca -0.06 0.00 -0.66 0.00 -0.87 0.00 0.00 66.00 64.41 1xfq h PRO 73 Cb 1.02 0.00 -0.21 0.00 0.13 0.00 0.00 31.00 31.94 1xfq h PRO 73 CO 0.51 0.00 -0.85 -2.00 -0.23 0.00 0.00 178.00 175.43 1xfq s GLU 74 N -3.45 1.39 -0.77 0.86 -6.30 -1.26 -5.08 118.70 104.09 1xfq s GLU 74 Ca 0.04 -1.37 -0.22 0.00 -2.50 0.00 0.00 54.97 50.92 1xfq s GLU 74 Cb 0.09 -1.82 0.09 0.00 0.00 0.00 0.00 34.13 32.49 1xfq s GLU 74 CO 0.51 0.42 1.06 -0.06 0.02 0.00 0.00 175.26 177.21 1xfq s PHE 75 N -1.22 2.79 0.13 5.30 0.40 -1.26 -5.01 117.98 119.11 1xfq s PHE 75 Ca 0.15 -0.82 -0.27 0.00 -0.60 0.00 0.00 56.93 55.39 1xfq s PHE 75 Cb -0.09 -4.33 -0.07 0.00 0.51 0.00 0.00 43.02 39.04 1xfq s PHE 75 CO 0.07 -1.63 0.84 0.71 0.70 0.00 0.00 175.22 175.91 1xfq s TYR 76 N 3.74 3.85 0.00 0.36 1.51 -1.26 -5.01 117.35 120.54 1xfq s TYR 76 Ca 0.27 1.68 0.00 0.00 -1.01 0.00 0.00 57.07 58.01 1xfq s TYR 76 Cb -0.12 -2.89 0.00 0.00 -0.11 0.00 0.00 41.96 38.85 1xfq s TYR 76 CO 0.03 0.37 0.00 0.41 -1.11 0.00 0.00 175.55 175.24 1xfq n GLY 77 N 1.96 -0.45 0.95 0.71 0.00 -1.26 -4.64 105.19 102.45 1xfq n GLY 77 Ca -0.02 0.00 0.09 0.00 0.00 0.00 0.00 46.02 46.09 1xfq n GLY 77 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1xfq n LYS 78 N -2.00 2.20 -0.30 1.61 4.76 -1.26 -4.62 118.16 118.55 1xfq n LYS 78 Ca 0.00 -1.85 0.21 0.00 -2.87 0.00 0.00 58.31 53.81 1xfq n LYS 78 Cb 0.00 -1.42 0.50 0.00 -1.84 0.00 0.00 35.03 32.28 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 3.12 0.64 -0.03 2.13 3.04 -1.97 0.84 116.94 124.71 1xfq h PHE 79 Ca 0.00 0.02 -0.07 0.00 3.98 0.00 0.00 57.97 61.90 1xfq h PHE 79 Cb 0.71 -0.19 -0.01 0.00 2.56 0.00 0.00 35.95 39.02 1xfq h PHE 79 CO 0.32 0.09 -0.31 0.87 -2.02 0.00 0.00 178.31 177.26 1xfq h LYS 80 N 0.41 0.05 0.12 1.11 1.79 -1.94 -1.35 116.57 116.76 1xfq h LYS 80 Ca 0.56 -0.02 -0.34 0.00 -2.18 0.00 0.00 60.65 58.67 1xfq h LYS 80 Cb 1.40 -0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 32.03 1xfq h LYS 80 CO -0.26 0.36 -1.83 1.49 -1.08 0.00 0.00 179.45 178.12 1xfq h GLU 81 N 0.04 0.25 -0.95 3.15 4.57 -0.48 -3.38 114.58 117.78 1xfq h GLU 81 Ca 0.00 -0.43 0.18 0.00 -1.18 0.00 0.00 59.36 57.93 1xfq h GLU 81 Cb 0.58 0.16 -0.10 0.00 -0.16 0.00 0.00 28.75 29.23 1xfq h GLU 81 CO 0.04 1.21 0.54 0.78 -1.18 0.00 0.00 179.01 180.40 1xfq h GLY 82 N 0.70 1.64 0.76 1.92 0.00 0.89 0.63 103.07 109.62 1xfq h GLY 82 Ca -0.40 -0.32 -0.01 0.00 0.00 0.00 0.00 47.33 46.61 1xfq h GLY 82 CO 0.06 -0.06 -0.08 -2.08 0.00 0.00 0.00 176.54 174.38 1xfq h VAL 83 N 0.70 0.95 0.00 4.60 2.07 -1.47 -2.06 116.25 121.04 1xfq h VAL 83 Ca 0.54 -0.51 -0.26 0.00 0.82 0.00 0.00 66.70 67.29 1xfq h VAL 83 Cb 0.82 1.26 -0.04 0.00 -1.52 0.00 0.00 31.29 31.80 1xfq h VAL 83 CO -0.38 0.12 -1.48 0.00 0.02 0.00 0.00 177.57 175.85 1xfq h ALA 84 N 0.33 0.65 0.00 1.67 0.00 -1.25 -3.08 119.26 117.58 1xfq h ALA 84 Ca -0.02 -1.28 -0.13 0.00 0.00 0.00 0.00 54.91 53.48 1xfq h ALA 84 Cb 0.36 0.29 -0.02 0.00 0.00 0.00 0.00 17.79 18.42 1xfq h ALA 84 CO 0.04 1.46 -0.62 0.66 0.00 0.00 0.00 179.25 180.79 1xfq h SER 85 N 0.00 0.00 -0.44 0.00 4.64 0.06 -3.47 113.55 114.34 1xfq h SER 85 Ca -0.20 0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 61.04 1xfq h SER 85 Cb 1.93 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 64.00 1xfq h SER 85 CO 0.09 0.62 -0.10 0.61 -0.87 0.00 0.00 176.83 177.18 1xfq n GLY 86 N 0.33 0.40 2.68 -0.77 0.00 -0.79 -4.93 105.19 102.11 1xfq n GLY 86 Ca -0.01 -0.78 -0.08 0.00 0.00 0.00 0.00 46.02 45.15 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 1.25 0.02 -4.43 1.61 0.23 -1.14 -5.03 115.26 107.78 1xfq n ASN 87 Ca -0.05 -2.57 -0.33 0.00 -0.53 0.00 0.00 54.58 51.10 1xfq n ASN 87 Cb 0.38 0.13 -0.05 0.00 -2.08 0.00 0.00 39.78 38.15 1xfq n ASN 87 CO 0.00 0.00 0.00 -0.11 -0.93 0.00 0.00 177.26 176.22 1xfq n LEU 88 N -0.34 3.62 -3.45 -4.53 0.00 -1.22 -4.78 117.00 106.30 1xfq n LEU 88 Ca 0.03 -3.29 -0.22 0.00 0.00 0.00 0.00 56.01 52.53 1xfq n LEU 88 Cb 0.83 -1.66 -0.11 0.00 0.00 0.00 0.00 43.42 42.48 1xfq n LEU 88 CO 0.11 -1.23 -0.24 0.54 0.00 0.00 0.00 177.39 176.57 1xfq s ASN 89 N 5.81 2.38 0.07 1.96 4.22 -1.25 0.32 114.94 128.45 1xfq s ASN 89 Ca 0.64 -1.12 -0.12 0.00 -2.14 0.00 0.00 52.86 50.12 1xfq s ASN 89 Cb 0.03 0.15 0.01 0.00 1.28 0.00 0.00 41.25 42.72 1xfq s ASN 89 CO 0.12 -0.39 0.27 -0.89 -2.04 0.00 0.00 177.10 174.17 1xfq s THR 90 N 2.10 0.10 -0.05 0.54 2.01 -0.23 -4.93 115.64 115.18 1xfq s THR 90 Ca 0.11 -0.86 0.05 0.00 0.31 0.00 0.00 61.69 61.30 1xfq s THR 90 Cb -0.15 -1.11 -0.02 0.00 0.01 0.00 0.00 72.50 71.23 1xfq s THR 90 CO -0.29 -0.47 -0.21 0.00 -0.69 0.00 0.00 174.62 172.96 1xfq s MET 91 N -3.20 2.44 -0.08 4.92 0.23 -1.25 -1.47 119.30 120.88 1xfq s MET 91 Ca -0.00 -0.82 -0.31 0.00 -1.03 0.00 0.00 55.69 53.53 1xfq s MET 91 Cb 0.01 -2.23 0.08 0.00 -1.53 0.00 0.00 34.83 31.17 1xfq s MET 91 CO -0.07 0.52 0.75 0.12 -2.03 0.00 0.00 175.02 174.30 1xfq s PHE 92 N -0.48 -0.60 -0.25 3.16 5.36 -0.94 -4.97 117.98 119.26 1xfq s PHE 92 Ca 0.06 1.05 -0.18 0.00 -0.96 0.00 0.00 56.93 56.90 1xfq s PHE 92 Cb -0.11 0.41 -0.03 0.00 -0.34 0.00 0.00 43.02 42.95 1xfq s PHE 92 CO 0.01 -0.55 0.51 -1.21 -1.46 0.00 0.00 175.22 172.53 1xfq s GLU 93 N -1.11 4.10 -0.07 10.12 8.01 -1.26 0.57 118.70 139.06 1xfq s GLU 93 Ca -0.09 0.34 0.02 0.00 0.01 0.00 0.00 54.97 55.25 1xfq s GLU 93 Cb -0.00 -3.63 -0.02 0.00 -4.31 0.00 0.00 34.13 26.16 1xfq s GLU 93 CO 0.08 -0.30 -0.13 -0.47 0.01 0.00 0.00 175.26 174.45 1xfq s TYR 94 N 2.14 2.75 0.11 1.61 6.14 0.81 -4.91 117.35 126.00 1xfq s TYR 94 Ca 0.22 -0.23 0.08 0.00 0.64 0.00 0.00 57.07 57.78 1xfq s TYR 94 Cb -0.16 -1.68 -0.04 0.00 0.42 0.00 0.00 41.96 40.51 1xfq s TYR 94 CO 0.09 0.13 -0.19 -0.08 0.64 0.00 0.00 175.55 176.13 1xfq s THR 95 N -0.52 1.64 0.00 4.34 -1.32 -1.26 -1.41 115.64 117.10 1xfq s THR 95 Ca 0.07 -1.57 0.00 0.00 -1.21 0.00 0.00 61.69 58.98 1xfq s THR 95 Cb -0.12 -1.54 0.00 0.00 -1.51 0.00 0.00 72.50 69.34 1xfq s THR 95 CO 0.02 -0.13 0.61 2.22 -2.21 0.00 0.00 174.62 175.12 1xfq n PHE 96 N 0.98 0.00 -3.64 9.09 1.16 -1.26 -5.03 117.46 118.75 1xfq n PHE 96 Ca -0.19 -0.18 -0.12 0.00 -1.87 0.00 0.00 57.45 55.10 1xfq n PHE 96 Cb 0.54 -0.02 -0.07 0.00 -1.61 0.00 0.00 39.48 38.32 1xfq n PHE 96 CO 0.00 0.00 0.00 0.16 -1.87 0.00 0.00 176.76 175.05 1xfq s ASP 97 N -0.35 -0.78 0.06 5.98 1.47 -1.26 -5.15 116.67 116.64 1xfq s ASP 97 Ca 0.00 1.41 0.00 0.00 1.18 0.00 0.00 52.55 55.14 1xfq s ASP 97 Cb 0.00 1.38 -0.04 0.00 -0.34 0.00 0.00 42.92 43.92 1xfq s ASP 97 CO 0.00 -0.24 -0.05 -0.72 0.68 0.00 0.00 175.17 174.85 1xfq s TYR 98 N 0.77 0.64 0.00 2.11 -0.85 -1.25 -4.04 117.35 114.72 1xfq s TYR 98 Ca -0.03 -0.94 0.00 0.00 -0.52 0.00 0.00 57.07 55.58 1xfq s TYR 98 Cb -0.05 -0.42 0.00 0.00 0.38 0.00 0.00 41.96 41.87 1xfq s TYR 98 CO -0.06 -0.27 0.00 1.04 -1.52 0.00 0.00 175.55 174.75 1xfq n GLN 99 N 0.25 0.00 0.05 -3.49 3.00 -1.26 -4.15 117.38 111.78 1xfq n GLN 99 Ca -0.15 0.00 -0.12 0.00 -0.01 0.00 0.00 57.00 56.72 1xfq n GLN 99 Cb 0.60 0.00 -0.07 0.00 0.00 0.00 0.00 30.24 30.77 1xfq n GLN 99 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 177.06 177.58 1xfq h MET 100 N 0.00 -0.02 -5.53 -1.09 2.86 -2.05 -3.43 114.93 105.67 1xfq h MET 100 Ca 0.00 0.00 -0.44 0.00 -2.06 0.00 0.00 59.70 57.20 1xfq h MET 100 Cb 0.00 0.00 -0.21 0.00 0.06 0.00 0.00 31.60 31.45 1xfq h MET 100 CO 0.00 0.01 -0.79 0.95 1.06 0.00 0.00 176.91 178.14 1xfq s THR 101 N -6.10 1.26 -0.44 2.22 -4.23 -1.26 -5.05 115.64 102.03 1xfq s THR 101 Ca -0.13 -1.38 -0.02 0.00 -1.18 0.00 0.00 61.69 58.97 1xfq s THR 101 Cb 0.06 -1.20 0.17 0.00 1.34 0.00 0.00 72.50 72.87 1xfq s THR 101 CO 0.66 -0.20 2.37 -0.81 -0.54 0.00 0.00 174.62 176.10 1xfq n PRO 102 N 1.20 2.21 -2.14 3.99 -0.05 -1.26 -3.95 135.00 134.99 1xfq n PRO 102 Ca -0.21 -2.18 -0.36 0.00 -0.05 0.00 0.00 63.50 60.70 1xfq n PRO 102 Cb 0.54 -1.95 -0.03 0.00 -0.05 0.00 0.00 33.50 32.00 1xfq n PRO 102 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 175.50 176.44 1xfq s THR 103 N -2.65 3.46 -0.21 0.52 2.01 -1.26 -4.91 115.64 112.59 1xfq s THR 103 Ca 0.48 0.05 0.00 0.00 0.31 0.00 0.00 61.69 62.53 1xfq s THR 103 Cb 0.34 -4.15 0.05 0.00 0.01 0.00 0.00 72.50 68.75 1xfq s THR 103 CO -0.12 -1.11 -0.05 -0.75 -0.69 0.00 0.00 174.62 171.90 1xfq s LYS 104 N 6.74 1.56 0.24 4.92 2.20 -1.26 -4.25 119.74 129.89 1xfq s LYS 104 Ca 0.62 -0.83 0.06 0.00 -0.36 0.00 0.00 55.97 55.46 1xfq s LYS 104 Cb -0.10 -2.42 -0.03 0.00 -1.51 0.00 0.00 37.83 33.77 1xfq s LYS 104 CO 0.13 -0.55 0.24 0.14 -0.36 0.00 0.00 175.35 174.95 1xfq s VAL 105 N 1.48 4.68 -0.27 4.02 -7.23 -0.50 -0.75 120.40 121.83 1xfq s VAL 105 Ca -0.04 -1.26 -0.10 0.00 -1.81 0.00 0.00 61.98 58.78 1xfq s VAL 105 Cb -0.18 -3.52 -0.04 0.00 0.56 0.00 0.00 36.38 33.20 1xfq s VAL 105 CO -0.07 -0.32 0.15 -0.54 -0.31 0.00 0.00 175.10 174.01 1xfq s LYS 106 N -3.81 3.88 -0.54 4.82 -0.14 0.28 -0.13 119.74 124.11 1xfq s LYS 106 Ca 0.33 -0.36 -0.17 0.00 -1.36 0.00 0.00 55.97 54.41 1xfq s LYS 106 Cb -0.08 -3.55 0.10 0.00 -1.68 0.00 0.00 37.83 32.61 1xfq s LYS 106 CO 0.26 -0.15 0.57 0.08 -0.76 0.00 0.00 175.35 175.35 1xfq s VAL 107 N 1.64 5.02 -0.48 3.17 1.01 0.19 -2.57 120.40 128.39 1xfq s VAL 107 Ca 0.07 -1.06 -0.14 0.00 0.00 0.00 0.00 61.98 60.84 1xfq s VAL 107 Cb -0.15 -4.34 0.09 0.00 0.00 0.00 0.00 36.38 31.97 1xfq s VAL 107 CO 0.08 -0.89 0.40 -2.28 0.00 0.00 0.00 175.10 172.42 1xfq s HIS 108 N 2.16 3.27 -0.02 5.22 2.46 -0.11 -2.21 115.29 126.06 1xfq s HIS 108 Ca 0.08 -1.15 0.00 0.00 0.47 0.00 0.00 55.06 54.46 1xfq s HIS 108 Cb -0.25 -3.32 -0.04 0.00 -0.13 0.00 0.00 32.58 28.85 1xfq s HIS 108 CO 0.06 -0.87 0.02 -1.64 -2.47 0.00 0.00 174.74 169.85 1xfq s MET 109 N 1.59 2.90 -0.12 2.88 -1.94 -0.55 -0.17 119.30 123.89 1xfq s MET 109 Ca 0.04 -0.54 -0.07 0.00 -1.71 0.00 0.00 55.69 53.41 1xfq s MET 109 Cb -0.26 -2.75 0.05 0.00 2.01 0.00 0.00 34.83 33.89 1xfq s MET 109 CO 0.05 0.64 0.29 -1.59 -0.01 0.00 0.00 175.02 174.40 1xfq s LYS 110 N -1.50 0.26 -0.22 2.03 -2.85 -1.07 -1.07 119.74 115.32 1xfq s LYS 110 Ca 0.19 0.59 -0.30 0.00 -1.00 0.00 0.00 55.97 55.45 1xfq s LYS 110 Cb -0.12 -0.07 -0.07 0.00 -2.06 0.00 0.00 37.83 35.51 1xfq s LYS 110 CO 0.10 -0.15 2.18 1.17 0.10 0.00 0.00 175.35 178.74 1xfq n LYS 111 N 4.14 1.87 -1.60 1.78 4.81 0.15 0.77 118.16 130.08 1xfq n LYS 111 Ca -0.24 0.54 -0.41 0.00 -0.87 0.00 0.00 58.31 57.34 1xfq n LYS 111 Cb 0.54 -3.02 0.02 0.00 0.02 0.00 0.00 35.03 32.58 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 10.67 0.07 0.29 3.14 0.00 0.28 -4.82 120.51 130.13 1xfq n ALA 112 Ca 0.31 0.19 0.17 0.00 0.00 0.00 0.00 53.44 54.11 1xfq n ALA 112 Cb 0.39 -2.06 0.86 0.00 0.00 0.00 0.00 19.45 18.64 1xfq n ALA 112 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1xfq h LEU 113 N 1.34 0.00 -0.79 0.00 4.07 -1.90 0.37 115.31 118.40 1xfq h LEU 113 Ca -0.45 0.00 -0.04 0.00 0.08 0.00 0.00 57.88 57.47 1xfq h LEU 113 Cb 1.35 0.00 -0.04 0.00 1.08 0.00 0.00 40.66 43.05 1xfq h LEU 113 CO 0.55 0.00 0.33 0.28 -1.08 0.00 0.00 178.44 178.53 1xfq h SER 114 N 0.00 1.08 0.00 -0.43 0.02 -1.91 -3.48 113.55 108.83 1xfq h SER 114 Ca 0.00 -0.16 0.00 0.00 -0.84 0.00 0.00 61.79 60.79 1xfq h SER 114 Cb 0.15 -0.28 0.00 0.00 0.14 0.00 0.00 62.40 62.41 1xfq h SER 114 CO 0.00 0.95 0.00 0.61 -1.14 0.00 0.00 176.83 177.25 1xfq n GLY 115 N -0.91 2.75 1.89 -3.77 0.00 0.12 -4.91 105.19 100.36 1xfq n GLY 115 Ca 0.07 -0.80 -0.14 0.00 0.00 0.00 0.00 46.02 45.15 1xfq n GLY 115 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1xfq n ASP 116 N 0.53 6.21 -3.50 1.61 5.68 -1.26 -4.71 116.55 121.11 1xfq n ASP 116 Ca 0.00 -2.93 -0.09 0.00 -0.50 0.00 0.00 54.79 51.27 1xfq n ASP 116 Cb 0.00 -1.10 -0.02 0.00 -1.14 0.00 0.00 41.12 38.85 1xfq n ASP 116 CO 0.00 0.00 0.00 -0.94 -1.33 0.00 0.00 177.20 174.93 1xfq s SER 117 N 0.61 -0.38 -0.01 -1.12 1.04 -1.26 -1.73 113.70 110.85 1xfq s SER 117 Ca 0.30 0.03 0.00 0.00 0.48 0.00 0.00 55.95 56.76 1xfq s SER 117 Cb 0.21 0.39 0.01 0.00 0.10 0.00 0.00 66.02 66.74 1xfq s SER 117 CO -0.03 -0.62 0.00 -0.31 0.98 0.00 0.00 173.24 173.27 1xfq s TYR 118 N -3.00 0.13 0.53 5.02 1.51 0.19 -0.56 117.35 121.17 1xfq s TYR 118 Ca 0.04 0.02 -0.05 0.00 -1.01 0.00 0.00 57.07 56.08 1xfq s TYR 118 Cb -0.01 -0.18 -0.01 0.00 -0.11 0.00 0.00 41.96 41.66 1xfq s TYR 118 CO -0.08 -0.05 0.82 -1.58 -1.11 0.00 0.00 175.55 173.55 1xfq s TRP 119 N 0.44 3.35 -0.17 2.71 0.52 0.23 -2.11 118.94 123.91 1xfq s TRP 119 Ca -0.04 0.63 -0.04 0.00 0.02 0.00 0.00 56.10 56.67 1xfq s TRP 119 Cb -0.06 -2.52 0.06 0.00 -1.15 0.00 0.00 33.47 29.80 1xfq s TRP 119 CO -0.01 -0.56 0.07 0.08 0.02 0.00 0.00 176.95 176.54 1xfq s VAL 120 N -2.84 0.14 -0.32 4.03 1.01 0.87 -2.60 120.40 120.69 1xfq s VAL 120 Ca 0.51 -0.25 -0.04 0.00 0.00 0.00 0.00 61.98 62.20 1xfq s VAL 120 Cb -0.10 -0.70 0.04 0.00 0.00 0.00 0.00 36.38 35.62 1xfq s VAL 120 CO 0.44 -0.20 0.06 -0.36 0.00 0.00 0.00 175.10 175.03 1xfq s PHE 121 N 2.04 3.26 -0.20 5.22 0.40 0.76 -0.59 117.98 128.87 1xfq s PHE 121 Ca 0.01 -1.62 -0.06 0.00 -0.60 0.00 0.00 56.93 54.67 1xfq s PHE 121 Cb -0.16 -2.20 -0.03 0.00 0.51 0.00 0.00 43.02 41.15 1xfq s PHE 121 CO -0.08 -0.76 0.02 0.08 0.70 0.00 0.00 175.22 175.18 1xfq s VAL 122 N 1.34 4.15 -0.07 -0.44 1.01 0.98 -0.93 120.40 126.43 1xfq s VAL 122 Ca -0.03 -0.25 -0.05 0.00 0.00 0.00 0.00 61.98 61.65 1xfq s VAL 122 Cb -0.20 -2.88 0.02 0.00 0.00 0.00 0.00 36.38 33.32 1xfq s VAL 122 CO 0.01 0.42 0.17 -0.54 0.00 0.00 0.00 175.10 175.16 1xfq s LYS 123 N 0.97 0.18 0.51 2.72 1.02 -1.06 -1.43 119.74 122.64 1xfq s LYS 123 Ca 0.02 0.28 -0.14 0.00 0.02 0.00 0.00 55.97 56.15 1xfq s LYS 123 Cb -0.14 0.04 -0.07 0.00 -0.52 0.00 0.00 37.83 37.14 1xfq s LYS 123 CO 0.02 -0.05 0.94 -0.98 -0.92 0.00 0.00 175.35 174.35 1xfq s ARG 124 N 0.33 3.84 0.00 1.68 1.70 -1.26 0.10 118.95 125.34 1xfq s ARG 124 Ca -0.02 0.78 0.23 0.00 -0.47 0.00 0.00 55.73 56.25 1xfq s ARG 124 Cb -0.03 -2.19 1.37 0.00 -0.57 0.00 0.00 34.95 33.52 1xfq s ARG 124 CO -0.01 -0.26 1.74 0.28 -1.08 0.00 0.00 175.30 175.96