#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 3.50 0.11 1.96 0.00 -1.26 -4.97 121.76 121.09 1xfq s ALA 27 Ca 0.00 0.04 0.00 0.00 0.00 0.00 0.00 51.96 52.00 1xfq s ALA 27 Cb 0.00 -2.69 0.00 0.00 0.00 0.00 0.00 23.12 20.43 1xfq s ALA 27 CO 0.00 0.38 0.00 1.19 0.00 0.00 0.00 175.76 177.33 1xfq n PHE 28 N 0.88 -0.43 0.00 0.00 3.72 -1.26 -5.06 117.46 115.32 1xfq n PHE 28 Ca -0.04 0.08 0.00 0.00 -0.05 0.00 0.00 57.45 57.43 1xfq n PHE 28 Cb 0.51 0.12 0.00 0.00 -0.94 0.00 0.00 39.48 39.17 1xfq n PHE 28 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1xfq n GLY 29 N 2.98 0.00 3.46 1.37 0.00 -1.10 -4.40 105.19 107.51 1xfq n GLY 29 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 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 0.00 3.21 -0.02 4.61 0.00 -1.26 -0.63 121.76 127.67 1xfq s ALA 30 Ca 0.00 -1.71 0.06 0.00 0.00 0.00 0.00 51.96 50.31 1xfq s ALA 30 Cb 0.00 -3.70 -0.01 0.00 0.00 0.00 0.00 23.12 19.40 1xfq s ALA 30 CO 0.00 -2.50 -0.20 -1.50 0.00 0.00 0.00 175.76 171.56 1xfq s ILE 31 N 3.64 1.59 -0.06 0.00 2.07 -0.73 -2.82 121.20 124.90 1xfq s ILE 31 Ca 0.22 -0.86 0.04 0.00 -1.41 0.00 0.00 60.65 58.64 1xfq s ILE 31 Cb -0.17 -1.33 -0.02 0.00 0.13 0.00 0.00 42.46 41.07 1xfq s ILE 31 CO 0.12 0.45 -0.19 0.00 -1.91 0.00 0.00 174.94 173.42 1xfq s GLN 32 N -0.45 2.59 0.27 3.50 -2.07 -0.06 0.75 119.66 124.21 1xfq s GLN 32 Ca 0.07 -0.79 0.06 0.00 -1.82 0.00 0.00 55.36 52.88 1xfq s GLN 32 Cb -0.08 -2.31 -0.06 0.00 -1.09 0.00 0.00 33.01 29.48 1xfq s GLN 32 CO -0.01 0.48 -0.04 -0.48 -1.32 0.00 0.00 175.29 173.93 1xfq s LEU 33 N -0.39 2.41 0.27 2.60 0.05 -0.40 -1.66 118.68 121.57 1xfq s LEU 33 Ca 0.04 -1.21 0.02 0.00 0.05 0.00 0.00 54.13 53.02 1xfq s LEU 33 Cb -0.12 -0.55 -0.03 0.00 -2.05 0.00 0.00 46.19 43.43 1xfq s LEU 33 CO 0.02 -0.40 0.43 1.51 -0.55 0.00 0.00 176.35 177.37 1xfq s ASP 34 N -3.42 6.33 0.00 1.48 1.47 -0.61 0.37 116.67 122.29 1xfq s ASP 34 Ca 0.30 0.29 0.00 0.00 1.18 0.00 0.00 52.55 54.31 1xfq s ASP 34 Cb 0.05 -1.96 0.00 0.00 -0.34 0.00 0.00 42.92 40.67 1xfq s ASP 34 CO 0.12 -0.14 0.79 0.61 0.68 0.00 0.00 175.17 177.22 1xfq n GLY 35 N -1.36 1.77 0.01 2.12 0.00 0.71 -3.04 105.19 105.39 1xfq n GLY 35 Ca -0.06 0.00 0.08 0.00 0.00 0.00 0.00 46.02 46.04 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 0.33 1.16 0.00 1.61 2.03 -1.26 -4.99 116.55 115.42 1xfq n ASP 36 Ca 0.00 -0.12 0.00 0.00 0.52 0.00 0.00 54.79 55.19 1xfq n ASP 36 Cb 0.40 1.65 0.00 0.00 -0.72 0.00 0.00 41.12 42.44 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 1.54 0.26 3.17 0.27 0.00 -1.17 -5.13 105.19 104.13 1xfq n GLY 37 Ca -0.02 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.92 1xfq n GLY 37 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xfq s ASN 38 N -0.43 0.23 0.47 1.61 6.03 -1.26 -4.99 114.94 116.60 1xfq s ASN 38 Ca 0.00 -0.75 -0.23 0.00 -1.03 0.00 0.00 52.86 50.85 1xfq s ASN 38 Cb 0.00 0.29 -0.07 0.00 -3.03 0.00 0.00 41.25 38.44 1xfq s ASN 38 CO 0.00 -0.68 1.15 -0.63 -2.03 0.00 0.00 177.10 174.91 1xfq s ILE 39 N -3.84 3.15 -0.10 0.54 -1.09 -1.19 -1.57 121.20 117.10 1xfq s ILE 39 Ca 0.05 0.85 -0.03 0.00 -2.23 0.00 0.00 60.65 59.29 1xfq s ILE 39 Cb 0.06 -3.42 -0.05 0.00 -1.58 0.00 0.00 42.46 37.46 1xfq s ILE 39 CO -0.11 -0.03 -0.12 -0.11 -1.23 0.00 0.00 174.94 173.35 1xfq n LEU 40 N -0.56 1.61 -3.66 2.97 7.94 -0.66 -4.78 117.00 119.85 1xfq n LEU 40 Ca 0.08 0.06 -0.13 0.00 -1.11 0.00 0.00 56.01 54.90 1xfq n LEU 40 Cb 0.48 -0.32 -0.13 0.00 0.53 0.00 0.00 43.42 43.98 1xfq n LEU 40 CO 0.47 0.39 -0.13 -1.58 -1.11 0.00 0.00 177.39 175.43 1xfq s GLN 41 N -2.20 0.15 -0.14 1.96 0.74 -0.76 -4.80 119.66 114.63 1xfq s GLN 41 Ca -0.14 0.76 -0.11 0.00 0.05 0.00 0.00 55.36 55.92 1xfq s GLN 41 Cb 0.05 -0.02 -0.05 0.00 1.10 0.00 0.00 33.01 34.09 1xfq s GLN 41 CO 0.20 -0.28 0.21 -0.47 -0.55 0.00 0.00 175.29 174.40 1xfq s TYR 42 N 2.43 3.53 -0.46 1.67 6.14 -0.07 -0.88 117.35 129.71 1xfq s TYR 42 Ca 0.01 0.55 -0.09 0.00 0.64 0.00 0.00 57.07 58.18 1xfq s TYR 42 Cb -0.12 -2.15 0.11 0.00 0.42 0.00 0.00 41.96 40.22 1xfq s TYR 42 CO -0.09 0.47 0.32 -0.80 0.64 0.00 0.00 175.55 176.10 1xfq s ASN 43 N -0.27 5.67 -0.46 4.32 0.01 -1.13 -4.96 114.94 118.12 1xfq s ASN 43 Ca 0.15 -1.82 -0.22 0.00 -0.71 0.00 0.00 52.86 50.26 1xfq s ASN 43 Cb -0.13 -2.00 0.03 0.00 0.41 0.00 0.00 41.25 39.57 1xfq s ASN 43 CO 0.03 -0.65 0.71 0.00 -1.51 0.00 0.00 177.10 175.68 1xfq s ALA 44 N 1.37 3.32 -0.06 0.60 0.00 -1.26 -4.64 121.76 121.09 1xfq s ALA 44 Ca 0.05 -1.21 -0.30 0.00 0.00 0.00 0.00 51.96 50.50 1xfq s ALA 44 Cb -0.25 -3.39 -0.03 0.00 0.00 0.00 0.00 23.12 19.44 1xfq s ALA 44 CO -0.00 -1.90 1.20 0.00 0.00 0.00 0.00 175.76 175.05 1xfq s ALA 45 N 3.03 3.49 -0.56 0.00 0.00 -1.26 -3.71 121.76 122.76 1xfq s ALA 45 Ca 0.25 0.61 -0.01 0.00 0.00 0.00 0.00 51.96 52.81 1xfq s ALA 45 Cb -0.14 -3.51 0.00 0.00 0.00 0.00 0.00 23.12 19.47 1xfq s ALA 45 CO 0.19 -0.76 0.54 -1.91 0.00 0.00 0.00 175.76 173.82 1xfq n GLU 46 N 5.20 -1.09 0.00 0.00 2.13 -1.26 -5.03 120.64 120.60 1xfq n GLU 46 Ca 0.11 1.32 0.00 0.00 0.66 0.00 0.00 57.16 59.25 1xfq n GLU 46 Cb 0.46 -4.84 0.00 0.00 0.27 0.00 0.00 31.44 27.34 1xfq n GLU 46 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1xfq n GLY 47 N -1.51 2.38 3.28 8.31 0.00 -1.24 -5.15 105.19 111.25 1xfq n GLY 47 Ca 0.01 0.01 -0.09 0.00 0.00 0.00 0.00 46.02 45.95 1xfq n GLY 47 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 1xfq s ASP 48 N 1.63 -0.32 -0.52 1.61 -4.77 -1.26 -5.09 116.67 107.96 1xfq s ASP 48 Ca 0.00 0.99 0.04 0.00 -3.30 0.00 0.00 52.55 50.28 1xfq s ASP 48 Cb 0.00 1.26 0.17 0.00 -1.09 0.00 0.00 42.92 43.26 1xfq s ASP 48 CO 0.00 -0.23 0.38 0.27 0.70 0.00 0.00 175.17 176.29 1xfq s ILE 49 N 2.40 1.35 0.66 2.11 -0.00 -1.26 -4.97 121.20 121.48 1xfq s ILE 49 Ca -0.03 -3.19 -0.16 0.00 -0.00 0.00 0.00 60.65 57.27 1xfq s ILE 49 Cb -0.11 -1.91 0.00 0.00 -0.00 0.00 0.00 42.46 40.44 1xfq s ILE 49 CO -0.13 -1.11 1.15 -0.89 -0.00 0.00 0.00 174.94 173.96 1xfq s THR 50 N -0.42 2.91 0.10 8.37 2.01 -1.26 -4.95 115.64 122.41 1xfq s THR 50 Ca 0.28 0.46 -0.21 0.00 0.31 0.00 0.00 61.69 62.53 1xfq s THR 50 Cb -0.03 -3.02 -0.10 0.00 0.01 0.00 0.00 72.50 69.36 1xfq s THR 50 CO -0.16 -0.23 1.70 1.23 -0.69 0.00 0.00 174.62 176.47 1xfq h GLY 51 N 0.15 0.22 -7.46 4.40 0.00 -2.05 -3.26 103.07 95.07 1xfq h GLY 51 Ca -0.48 -0.10 -0.71 0.00 0.00 0.00 0.00 47.33 46.04 1xfq h GLY 51 CO 0.53 0.09 -0.15 0.50 0.00 0.00 0.00 176.54 177.52 1xfq s ARG 52 N -5.91 3.10 -0.18 4.80 0.52 -1.26 -5.07 118.95 114.95 1xfq s ARG 52 Ca -0.13 -2.95 -0.16 0.00 -0.52 0.00 0.00 55.73 51.97 1xfq s ARG 52 Cb 0.07 -3.94 -0.04 0.00 0.52 0.00 0.00 34.95 31.56 1xfq s ARG 52 CO 0.69 -1.23 0.40 0.34 0.02 0.00 0.00 175.30 175.51 1xfq s ASP 53 N 0.40 6.48 0.00 0.23 -1.08 -1.23 -4.95 116.67 116.51 1xfq s ASP 53 Ca 0.23 0.57 0.26 0.00 -0.52 0.00 0.00 52.55 53.09 1xfq s ASP 53 Cb -0.12 -2.23 1.28 0.00 -1.46 0.00 0.00 42.92 40.38 1xfq s ASP 53 CO -0.09 -0.04 1.88 -0.81 0.52 0.00 0.00 175.17 176.63 1xfq n PRO 54 N 4.22 0.28 -3.44 4.34 -0.04 -1.26 -4.79 135.00 134.31 1xfq n PRO 54 Ca -0.09 0.04 -0.31 0.00 -0.04 0.00 0.00 63.50 63.11 1xfq n PRO 54 Cb 0.51 -1.50 -0.05 0.00 -0.04 0.00 0.00 33.50 32.42 1xfq n PRO 54 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 1xfq s LYS 55 N -2.68 3.73 0.20 0.54 1.02 -1.26 -4.98 119.74 116.32 1xfq s LYS 55 Ca 0.22 0.16 0.19 0.00 0.02 0.00 0.00 55.97 56.55 1xfq s LYS 55 Cb 0.17 -2.68 0.01 0.00 -0.52 0.00 0.00 37.83 34.81 1xfq s LYS 55 CO 0.42 0.32 1.13 0.37 -0.92 0.00 0.00 175.35 176.67 1xfq h GLN 56 N 2.42 0.00 -5.66 1.68 5.75 -1.95 -3.49 115.11 113.86 1xfq h GLN 56 Ca -0.47 0.00 -0.14 0.00 -0.15 0.00 0.00 58.65 57.89 1xfq h GLN 56 Cb 1.17 0.00 0.03 0.00 1.07 0.00 0.00 27.48 29.76 1xfq h GLN 56 CO 0.69 0.21 -0.35 0.28 -2.65 0.00 0.00 178.83 177.01 1xfq n VAL 57 N -2.93 -8.68 -4.28 2.39 0.31 -1.26 -4.63 118.33 99.26 1xfq n VAL 57 Ca -0.02 -0.41 -0.18 0.00 -0.01 0.00 0.00 64.34 63.72 1xfq n VAL 57 Cb 0.69 -6.07 -0.11 0.00 -0.91 0.00 0.00 33.84 27.44 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 -3.08 1.46 -0.12 2.52 -0.00 -1.26 -0.89 121.20 119.82 1xfq s ILE 58 Ca 0.10 -1.93 0.18 0.00 -0.00 0.00 0.00 60.65 59.00 1xfq s ILE 58 Cb -0.02 -1.75 -0.21 0.00 -0.00 0.00 0.00 42.46 40.47 1xfq s ILE 58 CO 0.78 -0.51 0.52 0.61 -0.00 0.00 0.00 174.94 176.34 1xfq n GLY 59 N 0.14 -1.08 3.17 6.27 0.00 -1.26 -4.87 105.19 107.56 1xfq n GLY 59 Ca -0.12 -0.25 -0.33 0.00 0.00 0.00 0.00 46.02 45.32 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 -2.86 3.09 -0.09 1.61 2.47 -1.26 -5.00 119.74 117.71 1xfq s LYS 60 Ca -0.06 -0.78 0.01 0.00 -1.56 0.00 0.00 55.97 53.58 1xfq s LYS 60 Cb 0.09 -2.67 0.02 0.00 -1.46 0.00 0.00 37.83 33.81 1xfq s LYS 60 CO 0.83 -0.19 -0.10 0.54 0.16 0.00 0.00 175.35 176.60 1xfq s ASN 61 N 1.29 1.92 -0.74 1.43 4.22 -1.26 -3.18 114.94 118.62 1xfq s ASN 61 Ca 0.04 -0.29 -0.26 0.00 -2.14 0.00 0.00 52.86 50.21 1xfq s ASN 61 Cb -0.14 -0.82 -0.03 0.00 1.28 0.00 0.00 41.25 41.55 1xfq s ASN 61 CO -0.10 -0.04 1.87 -0.36 -2.04 0.00 0.00 177.10 176.43 1xfq s PHE 62 N 1.16 1.75 -0.17 1.54 0.08 -1.26 -4.74 117.98 116.35 1xfq s PHE 62 Ca -0.05 0.67 -0.14 0.00 0.12 0.00 0.00 56.93 57.53 1xfq s PHE 62 Cb -0.14 -4.10 -0.06 0.00 -0.57 0.00 0.00 43.02 38.15 1xfq s PHE 62 CO -0.02 -2.07 -0.23 0.34 -0.10 0.00 0.00 175.22 173.14 1xfq n PHE 63 N 13.06 0.54 0.00 0.36 -0.00 -1.26 -4.99 117.46 125.17 1xfq n PHE 63 Ca 0.28 0.24 0.00 0.00 -0.00 0.00 0.00 57.45 57.97 1xfq n PHE 63 Cb 0.50 -0.71 0.00 0.00 -0.00 0.00 0.00 39.48 39.27 1xfq n PHE 63 CO 0.00 0.00 0.00 0.36 -0.00 0.00 0.00 176.76 177.12 1xfq n LYS 64 N -4.53 0.00 -0.01 -4.13 2.85 -1.26 -5.10 118.16 105.99 1xfq n LYS 64 Ca -0.14 0.00 -0.01 0.00 -1.05 0.00 0.00 58.31 57.11 1xfq n LYS 64 Cb 0.42 0.00 -0.00 0.00 -0.65 0.00 0.00 35.03 34.80 1xfq n LYS 64 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 177.40 173.88 1xfq n ASP 65 N 0.00 0.15 -3.81 -5.58 2.03 -1.26 -5.02 116.55 103.06 1xfq n ASP 65 Ca 0.00 0.05 -0.30 0.00 0.52 0.00 0.00 54.79 55.06 1xfq n ASP 65 Cb 0.00 -0.52 0.01 0.00 -0.72 0.00 0.00 41.12 39.89 1xfq n ASP 65 CO 0.00 0.00 0.00 0.55 -1.92 0.00 0.00 177.20 175.83 1xfq n VAL 66 N -2.62 -2.27 -2.52 5.18 3.14 -1.26 -4.90 118.33 113.08 1xfq n VAL 66 Ca -0.01 -0.27 -0.39 0.00 -2.96 0.00 0.00 64.34 60.71 1xfq n VAL 66 Cb 0.04 -1.97 -0.04 0.00 -1.06 0.00 0.00 33.84 30.80 1xfq n VAL 66 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1xfq s ALA 67 N -3.38 3.32 -1.54 1.55 0.00 -1.26 -4.92 121.76 115.53 1xfq s ALA 67 Ca 0.22 0.82 0.00 0.00 0.00 0.00 0.00 51.96 53.01 1xfq s ALA 67 Cb -0.13 -3.30 0.00 0.00 0.00 0.00 0.00 23.12 19.69 1xfq s ALA 67 CO 0.75 -0.14 0.73 -0.35 0.00 0.00 0.00 175.76 176.75 1xfq n PRO 68 N 0.91 0.95 -3.92 0.00 -0.04 -1.26 -4.77 135.00 126.87 1xfq n PRO 68 Ca 0.00 0.00 -0.09 0.00 -0.04 0.00 0.00 63.50 63.37 1xfq n PRO 68 Cb 0.46 -1.22 -0.07 0.00 -0.04 0.00 0.00 33.50 32.63 1xfq n PRO 68 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1xfq n THR 70 N -0.13 -4.26 -0.20 0.00 -2.24 -1.26 -4.87 114.28 101.33 1xfq n THR 70 Ca -0.11 -0.49 0.00 0.00 -2.27 0.00 0.00 64.05 61.18 1xfq n THR 70 Cb 0.63 -3.35 0.11 0.00 -2.10 0.00 0.00 70.33 65.61 1xfq n THR 70 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 1xfq h ASP 71 N -1.52 0.09 -2.98 3.42 3.32 -1.93 -3.38 116.42 113.45 1xfq h ASP 71 Ca -0.63 0.10 -0.57 0.00 0.02 0.00 0.00 57.03 55.95 1xfq h ASP 71 Cb 1.36 0.11 -0.04 0.00 0.22 0.00 0.00 39.33 40.99 1xfq h ASP 71 CO 0.45 0.06 1.03 -0.44 -1.72 0.00 0.00 179.24 178.62 1xfq s SER 72 N -5.33 6.56 -0.05 6.45 0.01 -1.26 -4.90 113.70 115.19 1xfq s SER 72 Ca -0.13 1.40 -0.01 0.00 1.31 0.00 0.00 55.95 58.52 1xfq s SER 72 Cb 0.17 -2.54 -0.01 0.00 0.21 0.00 0.00 66.02 63.86 1xfq s SER 72 CO 0.74 -1.14 2.23 -2.65 0.41 0.00 0.00 173.24 172.83 1xfq n PRO 73 N 7.43 1.25 -4.13 12.44 -0.02 -1.26 -4.89 135.00 145.82 1xfq n PRO 73 Ca 0.16 -0.36 -0.30 0.00 -2.02 0.00 0.00 63.50 60.98 1xfq n PRO 73 Cb 0.46 -1.22 -0.08 0.00 -0.02 0.00 0.00 33.50 32.64 1xfq n PRO 73 CO 0.00 0.00 0.00 -1.83 1.98 0.00 0.00 175.50 175.65 1xfq s GLU 74 N -0.12 2.52 -0.35 -0.52 -1.05 -1.26 -5.00 118.70 112.92 1xfq s GLU 74 Ca 0.13 -0.86 0.13 0.00 -0.15 0.00 0.00 54.97 54.22 1xfq s GLU 74 Cb 0.08 -2.52 0.41 0.00 -0.44 0.00 0.00 34.13 31.66 1xfq s GLU 74 CO -0.00 0.53 1.47 0.34 0.95 0.00 0.00 175.26 178.55 1xfq n PHE 75 N 0.54 -1.94 0.00 4.83 7.35 -1.26 -5.02 117.46 121.96 1xfq n PHE 75 Ca -0.11 -1.81 0.00 0.00 -0.76 0.00 0.00 57.45 54.78 1xfq n PHE 75 Cb 0.52 1.45 0.00 0.00 0.35 0.00 0.00 39.48 41.80 1xfq n PHE 75 CO 0.00 0.00 0.00 0.66 -0.76 0.00 0.00 176.76 176.66 1xfq n TYR 76 N -1.27 0.00 -2.99 -5.13 4.01 -1.26 -5.03 117.16 105.50 1xfq n TYR 76 Ca -0.13 0.00 -0.16 0.00 -0.16 0.00 0.00 57.90 57.46 1xfq n TYR 76 Cb 0.87 0.00 -0.01 0.00 -0.31 0.00 0.00 39.34 39.89 1xfq n TYR 76 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1xfq n GLY 77 N 4.96 3.07 2.56 2.72 0.00 -1.26 -4.85 105.19 112.39 1xfq n GLY 77 Ca 0.00 -1.64 -0.03 0.00 0.00 0.00 0.00 46.02 44.36 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 0.12 -2.58 -0.02 1.61 5.02 -1.26 -4.73 118.16 116.32 1xfq n LYS 78 Ca 0.20 2.22 -0.12 0.00 -2.02 0.00 0.00 58.31 58.59 1xfq n LYS 78 Cb 0.70 -4.82 -0.10 0.00 -0.02 0.00 0.00 35.03 30.79 1xfq n LYS 78 CO 0.00 0.00 0.00 0.35 -0.52 0.00 0.00 177.40 177.23 1xfq h PHE 79 N 2.22 -0.05 -0.08 2.13 3.04 -1.95 0.58 116.94 122.83 1xfq h PHE 79 Ca 0.00 -0.00 -0.02 0.00 3.98 0.00 0.00 57.97 61.93 1xfq h PHE 79 Cb 0.33 0.02 -0.01 0.00 2.56 0.00 0.00 35.95 38.85 1xfq h PHE 79 CO 0.04 0.58 -0.04 -0.22 -2.02 0.00 0.00 178.31 176.66 1xfq h LYS 80 N -0.78 0.11 -0.03 1.11 1.63 -1.99 0.25 116.57 116.87 1xfq h LYS 80 Ca -0.01 -0.01 -0.23 0.00 -0.85 0.00 0.00 60.65 59.55 1xfq h LYS 80 Cb 0.66 -0.02 0.01 0.00 -0.60 0.00 0.00 32.23 32.28 1xfq h LYS 80 CO 0.01 0.16 -0.92 1.49 -3.45 0.00 0.00 179.45 176.73 1xfq h GLU 81 N 0.11 0.54 -0.79 1.90 4.57 -1.92 -1.99 114.58 116.99 1xfq h GLU 81 Ca 0.03 -0.54 0.02 0.00 -1.18 0.00 0.00 59.36 57.69 1xfq h GLU 81 Cb 0.14 0.15 -0.04 0.00 -0.16 0.00 0.00 28.75 28.83 1xfq h GLU 81 CO 0.01 1.17 0.51 0.78 -1.18 0.00 0.00 179.01 180.30 1xfq h GLY 82 N 0.93 1.13 0.84 1.92 0.00 0.11 0.42 103.07 108.43 1xfq h GLY 82 Ca -0.08 -0.39 -0.00 0.00 0.00 0.00 0.00 47.33 46.85 1xfq h GLY 82 CO 0.17 0.35 -0.00 -2.08 0.00 0.00 0.00 176.54 174.98 1xfq h VAL 83 N 1.01 1.13 0.00 4.60 2.07 -0.52 -2.52 116.25 122.02 1xfq h VAL 83 Ca 0.31 -0.38 -0.14 0.00 0.82 0.00 0.00 66.70 67.31 1xfq h VAL 83 Cb -0.04 1.39 -0.02 0.00 -1.52 0.00 0.00 31.29 31.10 1xfq h VAL 83 CO -0.10 0.10 -0.65 0.00 0.02 0.00 0.00 177.57 176.94 1xfq h ALA 84 N 0.84 0.70 0.00 1.67 0.00 -1.01 -0.80 119.26 120.66 1xfq h ALA 84 Ca -0.00 -0.60 -0.03 0.00 0.00 0.00 0.00 54.91 54.28 1xfq h ALA 84 Cb 0.16 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 17.84 1xfq h ALA 84 CO 0.00 0.82 -0.14 0.77 0.00 0.00 0.00 179.25 180.69 1xfq h SER 85 N 0.00 0.00 -0.20 0.00 0.02 -0.16 -3.46 113.55 109.74 1xfq h SER 85 Ca -0.01 0.00 -0.06 0.00 -0.84 0.00 0.00 61.79 60.89 1xfq h SER 85 Cb 1.34 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.86 1xfq h SER 85 CO 0.09 0.14 -0.06 0.61 -1.14 0.00 0.00 176.83 176.47 1xfq n GLY 86 N -0.67 0.51 2.64 -3.77 0.00 -0.31 -4.89 105.19 98.70 1xfq n GLY 86 Ca -0.02 -0.91 -0.05 0.00 0.00 0.00 0.00 46.02 45.04 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 1.54 -1.58 -4.55 1.61 0.23 -1.16 -5.07 115.26 106.28 1xfq n ASN 87 Ca -0.03 -2.15 -0.22 0.00 -0.53 0.00 0.00 54.58 51.64 1xfq n ASN 87 Cb 0.20 0.95 -0.07 0.00 -2.08 0.00 0.00 39.78 38.78 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 -0.65 1.77 -3.43 -4.53 0.00 -1.04 -4.81 117.00 104.32 1xfq n LEU 88 Ca -0.11 -1.05 -0.19 0.00 0.00 0.00 0.00 56.01 54.65 1xfq n LEU 88 Cb 0.78 -1.56 -0.11 0.00 0.00 0.00 0.00 43.42 42.54 1xfq n LEU 88 CO -0.09 -2.15 -0.21 0.54 0.00 0.00 0.00 177.39 175.48 1xfq s ASN 89 N 10.77 2.01 0.03 1.96 2.20 -1.25 0.31 114.94 130.98 1xfq s ASN 89 Ca 0.98 -0.83 -0.13 0.00 -0.94 0.00 0.00 52.86 51.94 1xfq s ASN 89 Cb -0.22 0.34 0.02 0.00 -2.00 0.00 0.00 41.25 39.39 1xfq s ASN 89 CO 0.18 -0.40 0.29 -0.89 -2.94 0.00 0.00 177.10 173.35 1xfq s THR 90 N 2.31 0.08 -0.20 0.54 2.01 -0.47 -4.94 115.64 114.97 1xfq s THR 90 Ca 0.09 -0.68 -0.05 0.00 0.31 0.00 0.00 61.69 61.37 1xfq s THR 90 Cb -0.14 -0.88 -0.02 0.00 0.01 0.00 0.00 72.50 71.46 1xfq s THR 90 CO -0.33 -0.37 -0.01 0.00 -0.69 0.00 0.00 174.62 173.22 1xfq s MET 91 N -2.37 3.58 -0.23 4.92 0.23 -1.24 -0.46 119.30 123.73 1xfq s MET 91 Ca -0.06 -0.54 0.02 0.00 -1.03 0.00 0.00 55.69 54.07 1xfq s MET 91 Cb -0.02 -3.07 0.05 0.00 -1.53 0.00 0.00 34.83 30.27 1xfq s MET 91 CO -0.02 -0.02 -0.10 0.12 -2.03 0.00 0.00 175.02 172.96 1xfq s PHE 92 N 1.09 2.73 -0.41 3.16 5.36 0.36 -4.92 117.98 125.35 1xfq s PHE 92 Ca 0.02 -1.89 -0.10 0.00 -0.96 0.00 0.00 56.93 54.01 1xfq s PHE 92 Cb -0.14 -1.74 0.06 0.00 -0.34 0.00 0.00 43.02 40.86 1xfq s PHE 92 CO 0.01 -0.80 0.25 -1.21 -1.46 0.00 0.00 175.22 172.01 1xfq s GLU 93 N 1.29 2.69 -0.05 10.12 2.02 -1.26 -0.22 118.70 133.28 1xfq s GLU 93 Ca -0.05 -1.34 0.03 0.00 0.02 0.00 0.00 54.97 53.64 1xfq s GLU 93 Cb -0.18 -3.78 0.00 0.00 0.10 0.00 0.00 34.13 30.28 1xfq s GLU 93 CO -0.07 -0.88 -0.14 1.52 0.02 0.00 0.00 175.26 175.71 1xfq s TYR 94 N 1.47 1.56 0.27 1.61 -0.85 -0.33 -4.97 117.35 116.11 1xfq s TYR 94 Ca 0.02 -0.51 -0.18 0.00 -0.52 0.00 0.00 57.07 55.88 1xfq s TYR 94 Cb -0.22 -1.09 -0.09 0.00 0.38 0.00 0.00 41.96 40.94 1xfq s TYR 94 CO 0.04 -0.22 0.75 0.99 -1.52 0.00 0.00 175.55 175.59 1xfq s THR 95 N 0.34 4.58 0.21 -3.49 2.01 -1.26 -2.17 115.64 115.86 1xfq s THR 95 Ca -0.09 1.21 -0.30 0.00 0.31 0.00 0.00 61.69 62.81 1xfq s THR 95 Cb -0.13 -3.77 -0.09 0.00 0.01 0.00 0.00 72.50 68.51 1xfq s THR 95 CO 0.03 0.04 1.43 -0.36 -0.69 0.00 0.00 174.62 175.07 1xfq s PHE 96 N -1.72 3.11 -0.28 4.92 0.08 -0.80 -4.93 117.98 118.35 1xfq s PHE 96 Ca 0.48 0.99 -0.29 0.00 0.12 0.00 0.00 56.93 58.23 1xfq s PHE 96 Cb -0.14 -3.77 -0.02 0.00 -0.57 0.00 0.00 43.02 38.52 1xfq s PHE 96 CO 0.20 -2.58 1.63 0.34 -0.10 0.00 0.00 175.22 174.70 1xfq s ASP 97 N 0.59 6.24 0.44 1.36 -1.08 -1.26 -4.54 116.67 118.41 1xfq s ASP 97 Ca 0.61 1.41 0.00 0.00 -0.52 0.00 0.00 52.55 54.05 1xfq s ASP 97 Cb -0.40 -2.53 0.00 0.00 -1.46 0.00 0.00 42.92 38.53 1xfq s ASP 97 CO 0.38 -1.41 0.00 0.00 0.52 0.00 0.00 175.17 174.67 1xfq n TYR 98 N 9.00 -4.26 0.00 -5.34 4.19 -1.26 -5.11 117.16 114.38 1xfq n TYR 98 Ca 0.20 1.37 0.00 0.00 3.31 0.00 0.00 57.90 62.78 1xfq n TYR 98 Cb 0.46 3.28 0.00 0.00 0.49 0.00 0.00 39.34 43.57 1xfq n TYR 98 CO 0.00 0.00 0.00 0.94 0.91 0.00 0.00 176.86 178.71 1xfq n GLN 99 N -3.46 0.00 0.00 2.98 7.27 -1.26 -5.12 117.38 117.79 1xfq n GLN 99 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.07 1xfq n GLN 99 Cb 0.00 0.00 0.00 0.00 2.41 0.00 0.00 30.24 32.65 1xfq n GLN 99 CO 0.00 0.00 0.00 -1.33 0.07 0.00 0.00 177.06 175.80 1xfq n MET 100 N -1.30 0.00 -3.53 3.69 2.81 -1.26 -5.05 117.12 112.48 1xfq n MET 100 Ca 0.00 0.00 -0.29 0.00 -1.81 0.00 0.00 57.70 55.60 1xfq n MET 100 Cb 0.00 0.00 -0.13 0.00 -0.71 0.00 0.00 33.22 32.38 1xfq n MET 100 CO 0.00 0.00 0.00 0.95 1.51 0.00 0.00 175.97 178.43 1xfq s THR 101 N 0.00 0.38 -0.10 2.03 -4.23 -1.26 -4.96 115.64 107.49 1xfq s THR 101 Ca 0.00 -1.70 -0.01 0.00 -1.18 0.00 0.00 61.69 58.79 1xfq s THR 101 Cb 0.00 -1.28 -0.00 0.00 1.34 0.00 0.00 72.50 72.55 1xfq s THR 101 CO 0.00 -0.92 -0.03 -0.65 -0.54 0.00 0.00 174.62 172.49 1xfq h PRO 102 N 7.23 0.00 -3.14 3.99 0.11 -1.89 -3.47 132.00 134.83 1xfq h PRO 102 Ca -0.00 0.00 -0.24 0.00 0.11 0.00 0.00 66.00 65.87 1xfq h PRO 102 Cb 0.97 0.00 -0.32 0.00 0.11 0.00 0.00 31.00 31.76 1xfq h PRO 102 CO 0.34 0.00 -0.57 0.99 -0.21 0.00 0.00 178.00 178.55 1xfq s THR 103 N -1.64 -0.11 -0.25 -1.15 2.01 -1.26 -4.97 115.64 108.27 1xfq s THR 103 Ca -0.02 0.21 -0.07 0.00 0.31 0.00 0.00 61.69 62.12 1xfq s THR 103 Cb 0.00 -0.30 -0.02 0.00 0.01 0.00 0.00 72.50 72.19 1xfq s THR 103 CO 0.03 0.09 0.06 -0.75 -0.69 0.00 0.00 174.62 173.36 1xfq s LYS 104 N 1.46 3.56 0.20 4.92 2.20 0.12 -1.91 119.74 130.29 1xfq s LYS 104 Ca -0.07 -0.54 0.04 0.00 -0.36 0.00 0.00 55.97 55.05 1xfq s LYS 104 Cb -0.11 -3.30 -0.03 0.00 -1.51 0.00 0.00 37.83 32.87 1xfq s LYS 104 CO -0.07 -0.22 0.29 0.14 -0.36 0.00 0.00 175.35 175.13 1xfq s VAL 105 N 1.59 5.10 -0.11 4.02 -7.23 -0.92 0.01 120.40 122.86 1xfq s VAL 105 Ca 0.06 -0.94 -0.01 0.00 -1.81 0.00 0.00 61.98 59.28 1xfq s VAL 105 Cb -0.15 -3.70 0.03 0.00 0.56 0.00 0.00 36.38 33.13 1xfq s VAL 105 CO 0.03 -0.22 -0.00 -1.59 -0.31 0.00 0.00 175.10 173.01 1xfq s LYS 106 N -3.58 0.78 -0.50 4.82 -2.85 -0.69 -1.19 119.74 116.52 1xfq s LYS 106 Ca 0.34 -0.08 -0.19 0.00 -1.00 0.00 0.00 55.97 55.04 1xfq s LYS 106 Cb -0.10 -1.34 0.06 0.00 -2.06 0.00 0.00 37.83 34.39 1xfq s LYS 106 CO 0.28 -0.38 0.59 0.08 0.10 0.00 0.00 175.35 176.03 1xfq s VAL 107 N 1.90 4.92 -0.49 1.79 1.01 0.70 -2.61 120.40 127.61 1xfq s VAL 107 Ca 0.04 -0.57 -0.14 0.00 0.00 0.00 0.00 61.98 61.31 1xfq s VAL 107 Cb -0.13 -4.27 0.10 0.00 0.00 0.00 0.00 36.38 32.07 1xfq s VAL 107 CO -0.06 -0.77 0.41 -2.28 0.00 0.00 0.00 175.10 172.40 1xfq s HIS 108 N 2.50 3.28 0.14 5.22 5.04 0.15 -0.49 115.29 131.13 1xfq s HIS 108 Ca 0.14 -1.24 -0.12 0.00 -1.54 0.00 0.00 55.06 52.29 1xfq s HIS 108 Cb -0.20 -3.42 -0.07 0.00 0.04 0.00 0.00 32.58 28.94 1xfq s HIS 108 CO 0.11 -0.91 0.51 -1.64 -2.34 0.00 0.00 174.74 170.48 1xfq s MET 109 N 1.57 3.90 -0.16 2.88 -1.94 0.40 0.48 119.30 126.43 1xfq s MET 109 Ca 0.04 0.38 -0.05 0.00 -1.71 0.00 0.00 55.69 54.35 1xfq s MET 109 Cb -0.26 -2.91 0.08 0.00 2.01 0.00 0.00 34.83 33.74 1xfq s MET 109 CO 0.04 0.48 0.31 0.21 -0.01 0.00 0.00 175.02 176.05 1xfq s LYS 110 N -2.07 0.21 -0.01 2.03 2.20 -0.73 -1.37 119.74 120.00 1xfq s LYS 110 Ca 0.38 0.80 -0.34 0.00 -0.36 0.00 0.00 55.97 56.45 1xfq s LYS 110 Cb -0.14 0.01 -0.12 0.00 -1.51 0.00 0.00 37.83 36.06 1xfq s LYS 110 CO 0.19 -0.31 1.80 1.17 -0.36 0.00 0.00 175.35 177.85 1xfq n LYS 111 N 5.36 2.20 -2.23 4.03 4.81 0.15 0.59 118.16 133.08 1xfq n LYS 111 Ca -0.07 0.80 -0.37 0.00 -0.87 0.00 0.00 58.31 57.81 1xfq n LYS 111 Cb 0.50 -2.63 -0.01 0.00 0.02 0.00 0.00 35.03 32.90 1xfq n LYS 111 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1xfq s ALA 112 N 3.19 2.98 -2.00 3.14 0.00 0.12 -4.84 121.76 124.35 1xfq s ALA 112 Ca 0.89 0.96 0.16 0.00 0.00 0.00 0.00 51.96 53.96 1xfq s ALA 112 Cb -0.68 -3.39 0.94 0.00 0.00 0.00 0.00 23.12 19.99 1xfq s ALA 112 CO 0.47 -0.69 1.51 1.28 0.00 0.00 0.00 175.76 178.34 1xfq n LEU 113 N -0.46 0.00 -0.04 0.00 4.77 -1.26 -3.31 117.00 116.70 1xfq n LEU 113 Ca 0.07 0.00 -0.06 0.00 -0.03 0.00 0.00 56.01 55.99 1xfq n LEU 113 Cb 0.48 0.00 -0.05 0.00 -2.33 0.00 0.00 43.42 41.51 1xfq n LEU 113 CO 0.48 0.00 0.18 -1.28 -1.33 0.00 0.00 177.39 175.45 1xfq h SER 114 N 0.00 -0.03 0.00 -1.43 0.87 -1.90 -3.50 113.55 107.55 1xfq h SER 114 Ca 0.00 -0.38 0.00 0.00 -1.23 0.00 0.00 61.79 60.18 1xfq h SER 114 Cb 0.00 0.01 0.00 0.00 -0.44 0.00 0.00 62.40 61.97 1xfq h SER 114 CO 0.00 0.64 0.00 0.61 -0.53 0.00 0.00 176.83 177.55 1xfq n GLY 115 N 1.56 3.93 3.17 5.77 0.00 -1.21 -4.98 105.19 113.43 1xfq n GLY 115 Ca -0.04 -0.79 -0.23 0.00 0.00 0.00 0.00 46.02 44.96 1xfq n GLY 115 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1xfq n ASP 116 N 0.00 -5.22 -3.97 1.61 9.92 -1.26 -4.94 116.55 112.69 1xfq n ASP 116 Ca 0.00 -0.34 -0.09 0.00 -0.53 0.00 0.00 54.79 53.83 1xfq n ASP 116 Cb 0.00 -4.24 -0.11 0.00 -0.64 0.00 0.00 41.12 36.13 1xfq n ASP 116 CO 0.00 0.00 0.00 -0.94 0.13 0.00 0.00 177.20 176.39 1xfq s SER 117 N -2.73 0.23 -0.04 -2.24 1.04 -1.26 -0.21 113.70 108.49 1xfq s SER 117 Ca 0.35 -0.51 -0.03 0.00 0.48 0.00 0.00 55.95 56.24 1xfq s SER 117 Cb -0.17 0.14 0.02 0.00 0.10 0.00 0.00 66.02 66.11 1xfq s SER 117 CO 0.43 -0.36 0.11 -0.31 0.98 0.00 0.00 173.24 174.09 1xfq s TYR 118 N -1.81 -0.12 0.59 5.02 1.51 0.16 0.15 117.35 122.86 1xfq s TYR 118 Ca -0.12 0.32 -0.06 0.00 -1.01 0.00 0.00 57.07 56.20 1xfq s TYR 118 Cb -0.07 -0.01 0.01 0.00 -0.11 0.00 0.00 41.96 41.78 1xfq s TYR 118 CO -0.02 -0.08 0.90 -1.58 -1.11 0.00 0.00 175.55 173.66 1xfq s TRP 119 N 0.39 3.27 -0.33 2.71 0.52 0.20 -1.27 118.94 124.42 1xfq s TRP 119 Ca -0.03 0.66 -0.01 0.00 0.02 0.00 0.00 56.10 56.75 1xfq s TRP 119 Cb -0.04 -2.74 0.11 0.00 -1.15 0.00 0.00 33.47 29.65 1xfq s TRP 119 CO -0.02 -0.82 0.14 0.08 0.02 0.00 0.00 176.95 176.36 1xfq s VAL 120 N -3.00 0.61 -0.55 4.03 1.01 0.23 -1.77 120.40 120.96 1xfq s VAL 120 Ca 0.54 -1.44 -0.18 0.00 0.00 0.00 0.00 61.98 60.90 1xfq s VAL 120 Cb -0.11 -1.46 0.10 0.00 0.00 0.00 0.00 36.38 34.91 1xfq s VAL 120 CO 0.45 -0.76 0.61 -0.36 0.00 0.00 0.00 175.10 175.04 1xfq s PHE 121 N 1.49 3.09 0.29 5.22 0.40 0.18 -1.77 117.98 126.88 1xfq s PHE 121 Ca 0.12 -0.95 0.06 0.00 -0.60 0.00 0.00 56.93 55.55 1xfq s PHE 121 Cb -0.19 -3.79 -0.02 0.00 0.51 0.00 0.00 43.02 39.53 1xfq s PHE 121 CO -0.21 -1.14 0.42 0.14 0.70 0.00 0.00 175.22 175.13 1xfq s VAL 122 N 2.33 4.65 -0.20 -0.44 -7.23 0.20 -0.67 120.40 119.04 1xfq s VAL 122 Ca 0.09 -0.98 -0.07 0.00 -1.81 0.00 0.00 61.98 59.21 1xfq s VAL 122 Cb -0.25 -3.63 0.09 0.00 0.56 0.00 0.00 36.38 33.15 1xfq s VAL 122 CO 0.07 -0.25 0.44 -0.75 -0.31 0.00 0.00 175.10 174.29 1xfq s LYS 123 N -4.09 0.35 -0.22 4.82 2.47 -1.07 -2.71 119.74 119.28 1xfq s LYS 123 Ca 0.40 1.05 -0.06 0.00 -1.56 0.00 0.00 55.97 55.80 1xfq s LYS 123 Cb -0.09 0.34 -0.02 0.00 -1.46 0.00 0.00 37.83 36.60 1xfq s LYS 123 CO 0.30 -0.24 0.03 -0.98 0.16 0.00 0.00 175.35 174.62 1xfq s ARG 124 N 2.55 3.61 0.00 4.03 1.70 -1.26 -1.70 118.95 127.88 1xfq s ARG 124 Ca -0.03 -0.51 0.16 0.00 -0.47 0.00 0.00 55.73 54.89 1xfq s ARG 124 Cb -0.12 -3.18 0.13 0.00 -0.57 0.00 0.00 34.95 31.21 1xfq s ARG 124 CO -0.13 -0.09 1.01 0.28 -1.08 0.00 0.00 175.30 175.29