#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 0.88 -2.77 -1.18 0.00 -1.26 -4.23 120.51 111.96 1xfq n ALA 27 Ca 0.00 -0.62 -0.30 0.00 0.00 0.00 0.00 53.44 52.53 1xfq n ALA 27 Cb 0.00 -0.44 -0.06 0.00 0.00 0.00 0.00 19.45 18.95 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 -2.41 3.15 0.00 0.00 0.40 -1.26 -4.60 117.98 113.26 1xfq s PHE 28 Ca -0.30 0.05 0.00 0.00 -0.60 0.00 0.00 56.93 56.07 1xfq s PHE 28 Cb 0.08 -1.59 0.00 0.00 0.51 0.00 0.00 43.02 42.02 1xfq s PHE 28 CO 0.59 0.52 0.00 0.41 0.70 0.00 0.00 175.22 177.44 1xfq n GLY 29 N 0.31 -1.25 2.76 4.36 0.00 -1.23 -4.86 105.19 105.30 1xfq n GLY 29 Ca -0.09 0.41 -0.18 0.00 0.00 0.00 0.00 46.02 46.16 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 -0.25 -0.00 4.61 0.00 -1.26 -0.66 121.76 124.20 1xfq s ALA 30 Ca 0.00 0.29 0.03 0.00 0.00 0.00 0.00 51.96 52.28 1xfq s ALA 30 Cb 0.00 -1.26 -0.01 0.00 0.00 0.00 0.00 23.12 21.85 1xfq s ALA 30 CO 0.00 -1.14 -0.11 -1.50 0.00 0.00 0.00 175.76 173.02 1xfq s ILE 31 N 2.32 0.84 -0.15 0.00 2.07 -0.87 -2.87 121.20 122.53 1xfq s ILE 31 Ca 0.06 -0.48 -0.04 0.00 -1.41 0.00 0.00 60.65 58.78 1xfq s ILE 31 Cb -0.15 -0.71 -0.03 0.00 0.13 0.00 0.00 42.46 41.70 1xfq s ILE 31 CO -0.11 0.21 -0.02 0.00 -1.91 0.00 0.00 174.94 173.11 1xfq s GLN 32 N -0.31 3.65 0.25 3.50 -2.07 0.15 0.81 119.66 125.64 1xfq s GLN 32 Ca 0.04 -0.49 0.12 0.00 -1.82 0.00 0.00 55.36 53.20 1xfq s GLN 32 Cb -0.04 -2.94 -0.05 0.00 -1.09 0.00 0.00 33.01 28.89 1xfq s GLN 32 CO -0.00 0.29 -0.21 -0.48 -1.32 0.00 0.00 175.29 173.56 1xfq s LEU 33 N 0.25 2.54 0.53 2.60 0.05 -0.07 -0.82 118.68 123.76 1xfq s LEU 33 Ca -0.02 -0.98 -0.18 0.00 0.05 0.00 0.00 54.13 53.00 1xfq s LEU 33 Cb -0.14 -1.12 -0.07 0.00 -2.05 0.00 0.00 46.19 42.82 1xfq s LEU 33 CO 0.02 0.06 1.04 1.51 -0.55 0.00 0.00 176.35 178.44 1xfq s ASP 34 N -3.24 6.13 0.00 1.48 -4.77 0.17 0.42 116.67 116.87 1xfq s ASP 34 Ca 0.27 1.87 0.00 0.00 -3.30 0.00 0.00 52.55 51.39 1xfq s ASP 34 Cb -0.06 -2.55 0.00 0.00 -1.09 0.00 0.00 42.92 39.22 1xfq s ASP 34 CO 0.13 -0.93 1.70 0.61 0.70 0.00 0.00 175.17 177.38 1xfq n GLY 35 N -0.59 2.31 0.00 2.12 0.00 0.13 -2.59 105.19 106.57 1xfq n GLY 35 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.11 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 1.28 0.00 0.00 1.61 4.64 -1.26 -4.83 116.55 117.99 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 0.48 0.00 0.00 0.00 -1.04 0.00 0.00 41.12 40.56 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 0.83 -0.74 3.73 0.27 0.00 -1.07 -4.96 105.19 103.25 1xfq n GLY 37 Ca 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.69 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 0.00 5.41 0.16 1.61 0.01 -1.26 -4.30 114.94 116.57 1xfq s ASN 38 Ca 0.00 0.08 -0.30 0.00 -0.71 0.00 0.00 52.86 51.93 1xfq s ASN 38 Cb 0.00 -1.49 -0.07 0.00 0.41 0.00 0.00 41.25 40.10 1xfq s ASN 38 CO 0.00 0.28 1.10 -0.63 -1.51 0.00 0.00 177.10 176.35 1xfq s ILE 39 N -1.12 3.93 -0.07 0.60 -1.09 -0.89 0.44 121.20 122.99 1xfq s ILE 39 Ca 0.21 1.62 -0.09 0.00 -2.23 0.00 0.00 60.65 60.15 1xfq s ILE 39 Cb -0.12 -4.03 -0.03 0.00 -1.58 0.00 0.00 42.46 36.70 1xfq s ILE 39 CO 0.11 0.26 -0.18 -0.11 -1.23 0.00 0.00 174.94 173.79 1xfq n LEU 40 N 2.59 1.24 -3.51 2.97 -0.00 -0.69 -4.68 117.00 114.91 1xfq n LEU 40 Ca 0.03 0.20 -0.19 0.00 -0.00 0.00 0.00 56.01 56.05 1xfq n LEU 40 Cb 0.46 -0.55 -0.13 0.00 -0.00 0.00 0.00 43.42 43.21 1xfq n LEU 40 CO 0.54 -0.44 -0.21 -1.58 -0.00 0.00 0.00 177.39 175.69 1xfq s GLN 41 N -2.19 0.18 -0.40 1.96 0.74 -0.00 -5.02 119.66 114.92 1xfq s GLN 41 Ca -0.15 0.19 -0.15 0.00 0.05 0.00 0.00 55.36 55.31 1xfq s GLN 41 Cb 0.02 -1.23 0.01 0.00 1.10 0.00 0.00 33.01 32.91 1xfq s GLN 41 CO 0.22 -0.65 0.29 -0.47 -0.55 0.00 0.00 175.29 174.13 1xfq s TYR 42 N 2.31 3.24 -0.79 1.67 6.04 -1.26 -0.68 117.35 127.87 1xfq s TYR 42 Ca 0.06 -0.54 -0.18 0.00 0.04 0.00 0.00 57.07 56.45 1xfq s TYR 42 Cb -0.16 -2.57 0.14 0.00 -1.04 0.00 0.00 41.96 38.33 1xfq s TYR 42 CO -0.12 -0.56 0.92 -0.80 -1.54 0.00 0.00 175.55 173.45 1xfq s ASN 43 N 1.68 6.50 -0.02 4.32 0.01 -1.14 -4.98 114.94 121.32 1xfq s ASN 43 Ca 0.05 -1.94 0.01 0.00 -0.71 0.00 0.00 52.86 50.27 1xfq s ASN 43 Cb -0.19 -2.33 0.02 0.00 0.41 0.00 0.00 41.25 39.16 1xfq s ASN 43 CO 0.10 -1.00 -0.01 0.00 -1.51 0.00 0.00 177.10 174.68 1xfq s ALA 44 N 2.23 0.28 -0.95 0.60 0.00 -1.26 -4.46 121.76 118.20 1xfq s ALA 44 Ca 0.23 0.08 -0.23 0.00 0.00 0.00 0.00 51.96 52.04 1xfq s ALA 44 Cb -0.12 -0.23 0.06 0.00 0.00 0.00 0.00 23.12 22.83 1xfq s ALA 44 CO -0.04 -0.03 1.36 0.00 0.00 0.00 0.00 175.76 177.06 1xfq s ALA 45 N 0.66 2.81 -0.12 0.00 0.00 -1.26 -4.96 121.76 118.89 1xfq s ALA 45 Ca -0.06 -2.15 0.03 0.00 0.00 0.00 0.00 51.96 49.78 1xfq s ALA 45 Cb -0.09 -4.40 0.01 0.00 0.00 0.00 0.00 23.12 18.63 1xfq s ALA 45 CO -0.01 -3.45 -0.22 -2.00 0.00 0.00 0.00 175.76 170.07 1xfq s GLU 46 N 4.81 2.94 -1.50 0.00 2.56 -1.26 -4.96 118.70 121.29 1xfq s GLU 46 Ca 0.42 -0.83 -0.09 0.00 0.00 0.00 0.00 54.97 54.46 1xfq s GLU 46 Cb -0.03 -2.31 0.00 0.00 2.00 0.00 0.00 34.13 33.79 1xfq s GLU 46 CO -0.05 0.07 2.63 0.41 -0.56 0.00 0.00 175.26 177.76 1xfq n GLY 47 N 3.84 4.58 3.42 -1.50 0.00 -1.26 -4.90 105.19 109.37 1xfq n GLY 47 Ca -0.20 -1.71 -0.44 0.00 0.00 0.00 0.00 46.02 43.68 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 1.71 6.19 -0.19 1.61 2.15 -1.26 -4.82 116.67 122.06 1xfq s ASP 48 Ca 0.60 -1.20 -0.17 0.00 0.43 0.00 0.00 52.55 52.20 1xfq s ASP 48 Cb 0.17 -2.37 -0.14 0.00 -0.30 0.00 0.00 42.92 40.28 1xfq s ASP 48 CO -0.07 -1.30 0.05 -0.38 -0.17 0.00 0.00 175.17 173.30 1xfq n ILE 49 N 5.75 1.50 -3.63 4.11 5.41 -1.26 -5.03 119.36 126.21 1xfq n ILE 49 Ca -0.05 0.03 -0.11 0.00 1.00 0.00 0.00 62.75 63.61 1xfq n ILE 49 Cb 0.44 -2.14 -0.05 0.00 -0.71 0.00 0.00 39.64 37.18 1xfq n ILE 49 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 176.55 176.83 1xfq s THR 50 N -2.35 0.06 0.00 1.39 -1.32 -1.26 -5.17 115.64 106.99 1xfq s THR 50 Ca -0.25 -0.50 0.00 0.00 -1.21 0.00 0.00 61.69 59.73 1xfq s THR 50 Cb 0.05 -1.09 0.00 0.00 -1.51 0.00 0.00 72.50 69.96 1xfq s THR 50 CO 0.47 -0.27 0.00 0.61 -2.21 0.00 0.00 174.62 173.21 1xfq n GLY 51 N 0.02 3.90 2.47 6.08 0.00 -1.26 -5.00 105.19 111.41 1xfq n GLY 51 Ca -0.17 -0.38 -0.40 0.00 0.00 0.00 0.00 46.02 45.07 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 -0.29 4.21 -3.64 1.61 1.85 -1.26 -4.87 116.66 114.27 1xfq n ARG 52 Ca 0.00 -3.09 -0.39 0.00 -1.00 0.00 0.00 57.85 53.37 1xfq n ARG 52 Cb 0.00 -2.73 -0.10 0.00 -1.05 0.00 0.00 32.46 28.58 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 1.00 5.55 -0.84 2.89 2.15 -1.26 -5.02 116.67 121.14 1xfq s ASP 53 Ca 0.57 -1.67 -0.21 0.00 0.43 0.00 0.00 52.55 51.67 1xfq s ASP 53 Cb 0.17 -1.95 -0.21 0.00 -0.30 0.00 0.00 42.92 40.63 1xfq s ASP 53 CO -0.08 -0.56 2.14 -2.65 -0.17 0.00 0.00 175.17 173.85 1xfq n PRO 54 N 4.84 0.00 -2.82 4.34 -0.02 -1.26 -4.87 135.00 135.21 1xfq n PRO 54 Ca -0.08 0.00 -0.43 0.00 -2.02 0.00 0.00 63.50 60.97 1xfq n PRO 54 Cb 0.42 -1.14 -0.04 0.00 -0.02 0.00 0.00 33.50 32.72 1xfq n PRO 54 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 1xfq s LYS 55 N 7.08 3.37 0.11 -0.52 -0.14 -1.26 -4.90 119.74 123.48 1xfq s LYS 55 Ca 1.13 -0.17 0.14 0.00 -1.36 0.00 0.00 55.97 55.71 1xfq s LYS 55 Cb -0.96 -4.03 -0.11 0.00 -1.68 0.00 0.00 37.83 31.05 1xfq s LYS 55 CO 0.43 -1.45 1.03 1.96 -0.76 0.00 0.00 175.35 176.55 1xfq h GLN 56 N 9.29 0.00 -0.84 1.68 4.20 -2.01 -3.35 115.11 124.06 1xfq h GLN 56 Ca -0.26 0.00 -0.35 0.00 0.06 0.00 0.00 58.65 58.11 1xfq h GLN 56 Cb 1.07 0.00 -0.21 0.00 0.30 0.00 0.00 27.48 28.65 1xfq h GLN 56 CO 1.08 0.49 0.43 0.28 -0.67 0.00 0.00 178.83 180.44 1xfq n VAL 57 N -3.07 3.05 -3.67 -0.54 0.31 -1.26 -4.75 118.33 108.40 1xfq n VAL 57 Ca -0.06 -1.79 -0.12 0.00 -0.01 0.00 0.00 64.34 62.35 1xfq n VAL 57 Cb 0.86 -0.41 -0.06 0.00 -0.91 0.00 0.00 33.84 33.33 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 -3.14 0.06 -1.81 2.52 -4.36 -1.26 -4.69 121.20 108.52 1xfq s ILE 58 Ca 0.56 -0.52 0.00 0.00 -0.26 0.00 0.00 60.65 60.43 1xfq s ILE 58 Cb 0.46 -1.01 0.00 0.00 1.25 0.00 0.00 42.46 43.16 1xfq s ILE 58 CO 0.12 -0.29 0.00 0.61 0.24 0.00 0.00 174.94 175.62 1xfq n GLY 59 N 0.32 -0.05 3.56 6.27 0.00 -1.26 -4.92 105.19 109.11 1xfq n GLY 59 Ca -0.18 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.42 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 -4.80 3.62 -0.17 1.61 2.47 -1.26 -4.99 119.74 116.21 1xfq s LYS 60 Ca 0.00 -0.00 -0.01 0.00 -1.56 0.00 0.00 55.97 54.39 1xfq s LYS 60 Cb 0.00 -3.83 -0.01 0.00 -1.46 0.00 0.00 37.83 32.53 1xfq s LYS 60 CO 0.00 -0.79 -0.11 0.54 0.16 0.00 0.00 175.35 175.15 1xfq s ASN 61 N 1.83 3.96 -0.05 1.43 2.20 -1.26 -2.10 114.94 120.94 1xfq s ASN 61 Ca 0.24 -0.40 0.01 0.00 -0.94 0.00 0.00 52.86 51.77 1xfq s ASN 61 Cb -0.14 -1.63 0.02 0.00 -2.00 0.00 0.00 41.25 37.50 1xfq s ASN 61 CO 0.16 0.08 -0.05 0.12 -2.94 0.00 0.00 177.10 174.46 1xfq s PHE 62 N 0.89 0.85 0.01 1.54 2.19 -1.26 -5.02 117.98 117.18 1xfq s PHE 62 Ca -0.03 -0.26 -0.00 0.00 0.33 0.00 0.00 56.93 56.97 1xfq s PHE 62 Cb -0.15 -0.73 -0.00 0.00 -1.31 0.00 0.00 43.02 40.83 1xfq s PHE 62 CO -0.00 -0.21 -0.00 1.19 1.83 0.00 0.00 175.22 178.02 1xfq n PHE 63 N 4.08 0.00 -2.25 10.12 3.01 -1.26 -4.71 117.46 126.45 1xfq n PHE 63 Ca -0.24 0.00 -0.01 0.00 1.01 0.00 0.00 57.45 58.21 1xfq n PHE 63 Cb 0.51 -0.00 -0.02 0.00 -0.01 0.00 0.00 39.48 39.95 1xfq n PHE 63 CO 0.00 0.00 0.00 0.36 1.01 0.00 0.00 176.76 178.13 1xfq n LYS 64 N -2.65 0.00 -1.97 -1.08 2.85 -1.26 -5.10 118.16 108.95 1xfq n LYS 64 Ca -0.00 -1.49 -0.34 0.00 -1.05 0.00 0.00 58.31 55.43 1xfq n LYS 64 Cb 0.00 0.24 0.03 0.00 -0.65 0.00 0.00 35.03 34.66 1xfq n LYS 64 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 1xfq s ASP 65 N -1.49 5.28 -0.47 -5.58 1.01 -1.26 -4.91 116.67 109.24 1xfq s ASP 65 Ca 0.17 2.17 -0.04 0.00 0.71 0.00 0.00 52.55 55.56 1xfq s ASP 65 Cb 0.19 -2.57 0.04 0.00 1.01 0.00 0.00 42.92 41.59 1xfq s ASP 65 CO -0.08 -1.52 2.81 1.33 0.21 0.00 0.00 175.17 177.91 1xfq n VAL 66 N -1.86 3.41 -0.08 -1.27 0.24 -1.26 -4.47 118.33 113.04 1xfq n VAL 66 Ca 0.12 -2.97 -0.15 0.00 -2.04 0.00 0.00 64.34 59.30 1xfq n VAL 66 Cb 0.51 -1.65 -0.11 0.00 -1.47 0.00 0.00 33.84 31.12 1xfq n VAL 66 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1xfq h ALA 67 N 3.09 0.10 -2.26 2.33 0.00 -2.04 -3.45 119.26 117.03 1xfq h ALA 67 Ca 0.40 -0.73 -0.55 0.00 0.00 0.00 0.00 54.91 54.03 1xfq h ALA 67 Cb 0.75 0.31 -0.00 0.00 0.00 0.00 0.00 17.79 18.85 1xfq h ALA 67 CO 0.87 0.30 1.16 -1.25 0.00 0.00 0.00 179.25 180.32 1xfq s PRO 68 N -2.22 4.08 -0.16 0.00 0.04 -1.26 -4.98 135.00 130.50 1xfq s PRO 68 Ca -0.21 2.27 -0.03 0.00 0.04 0.00 0.00 61.00 63.07 1xfq s PRO 68 Cb 0.01 -4.07 0.05 0.00 0.04 0.00 0.00 34.50 30.54 1xfq s PRO 68 CO 0.57 -0.98 0.03 0.00 0.04 0.00 0.00 177.00 176.66 1xfq n THR 70 N 5.10 -0.93 -1.79 0.00 -1.04 -1.26 -4.75 114.28 109.62 1xfq n THR 70 Ca -0.08 0.73 -0.42 0.00 -2.04 0.00 0.00 64.05 62.23 1xfq n THR 70 Cb 0.48 -1.12 -0.03 0.00 -1.82 0.00 0.00 70.33 67.84 1xfq n THR 70 CO 0.00 0.00 0.00 -1.81 -0.64 0.00 0.00 175.07 172.62 1xfq s ASP 71 N -5.91 6.52 -0.50 8.00 1.11 -1.26 -4.96 116.67 119.67 1xfq s ASP 71 Ca 0.00 2.52 0.03 0.00 0.18 0.00 0.00 52.55 55.29 1xfq s ASP 71 Cb 0.00 -2.53 0.15 0.00 1.07 0.00 0.00 42.92 41.60 1xfq s ASP 71 CO 0.00 -1.01 0.31 -0.44 1.18 0.00 0.00 175.17 175.21 1xfq s SER 72 N 4.01 3.67 -0.04 0.27 0.01 -1.26 -4.99 113.70 115.36 1xfq s SER 72 Ca 0.83 -3.00 -0.00 0.00 1.31 0.00 0.00 55.95 55.09 1xfq s SER 72 Cb -0.39 -1.15 0.03 0.00 0.21 0.00 0.00 66.02 64.72 1xfq s SER 72 CO 0.37 -0.21 1.81 -2.65 0.41 0.00 0.00 173.24 172.97 1xfq n PRO 73 N 3.06 1.10 0.05 12.44 -0.02 -1.26 -4.05 135.00 146.33 1xfq n PRO 73 Ca 0.14 -0.21 -0.18 0.00 -2.02 0.00 0.00 63.50 61.23 1xfq n PRO 73 Cb 0.36 -1.08 -0.14 0.00 -0.02 0.00 0.00 33.50 32.62 1xfq n PRO 73 CO 0.00 0.00 0.00 0.93 1.98 0.00 0.00 175.50 178.41 1xfq h GLU 74 N 0.86 0.25 -4.99 -0.52 5.08 -1.99 -3.48 114.58 109.78 1xfq h GLU 74 Ca 0.04 -0.43 -0.54 0.00 -1.00 0.00 0.00 59.36 57.43 1xfq h GLU 74 Cb 1.02 0.16 -0.13 0.00 0.50 0.00 0.00 28.75 30.29 1xfq h GLU 74 CO 0.10 1.10 -0.50 -0.06 -1.00 0.00 0.00 179.01 178.64 1xfq s PHE 75 N -2.60 1.77 0.14 4.33 0.40 -1.26 -4.87 117.98 115.89 1xfq s PHE 75 Ca -0.11 -1.41 0.00 0.00 -0.60 0.00 0.00 56.93 54.81 1xfq s PHE 75 Cb 0.07 -1.04 0.00 0.00 0.51 0.00 0.00 43.02 42.56 1xfq s PHE 75 CO 0.84 -0.47 0.00 2.48 0.70 0.00 0.00 175.22 178.77 1xfq n TYR 76 N -0.85 -2.70 0.08 0.36 4.11 -1.26 -4.94 117.16 111.95 1xfq n TYR 76 Ca -0.03 1.57 -0.07 0.00 -0.00 0.00 0.00 57.90 59.37 1xfq n TYR 76 Cb 0.64 -2.22 -0.04 0.00 -0.00 0.00 0.00 39.34 37.72 1xfq n TYR 76 CO 0.00 0.00 0.00 0.78 -0.00 0.00 0.00 176.86 177.64 1xfq h GLY 77 N 3.46 -0.32 -3.72 -7.48 0.00 -1.99 -3.40 103.07 89.63 1xfq h GLY 77 Ca 0.00 0.12 -0.20 0.00 0.00 0.00 0.00 47.33 47.25 1xfq h GLY 77 CO 0.00 -0.12 -1.03 0.28 0.00 0.00 0.00 176.54 175.67 1xfq n LYS 78 N -4.97 0.75 -0.29 4.80 4.76 -1.26 -5.01 118.16 116.94 1xfq n LYS 78 Ca -0.05 -2.62 0.08 0.00 -2.87 0.00 0.00 58.31 52.84 1xfq n LYS 78 Cb 0.18 -0.68 0.19 0.00 -1.84 0.00 0.00 35.03 32.89 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 1.56 -0.05 0.01 2.13 3.04 -1.94 1.07 116.94 122.76 1xfq h PHE 79 Ca -0.17 0.06 -0.21 0.00 3.98 0.00 0.00 57.97 61.63 1xfq h PHE 79 Cb 1.64 0.16 -0.03 0.00 2.56 0.00 0.00 35.95 40.27 1xfq h PHE 79 CO 0.33 -0.29 -0.99 -0.22 -2.02 0.00 0.00 178.31 175.12 1xfq h LYS 80 N 0.08 0.01 -0.02 1.11 3.64 -1.96 -2.00 116.57 117.43 1xfq h LYS 80 Ca 0.47 -0.02 -0.16 0.00 -1.27 0.00 0.00 60.65 59.67 1xfq h LYS 80 Cb 0.86 0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 32.67 1xfq h LYS 80 CO -0.74 0.99 -0.70 1.49 -2.27 0.00 0.00 179.45 178.21 1xfq h GLU 81 N 0.00 0.12 -0.59 1.90 4.81 -0.60 -2.25 114.58 117.97 1xfq h GLU 81 Ca -0.02 -0.10 -0.01 0.00 -0.13 0.00 0.00 59.36 59.10 1xfq h GLU 81 Cb 1.74 0.02 -0.03 0.00 0.63 0.00 0.00 28.75 31.12 1xfq h GLU 81 CO 0.13 0.77 0.34 0.78 -0.73 0.00 0.00 179.01 180.30 1xfq h GLY 82 N 1.82 0.87 0.81 1.92 0.00 0.13 0.51 103.07 109.12 1xfq h GLY 82 Ca -0.02 -0.38 -0.02 0.00 0.00 0.00 0.00 47.33 46.92 1xfq h GLY 82 CO 0.10 0.36 0.02 -2.08 0.00 0.00 0.00 176.54 174.94 1xfq h VAL 83 N 0.79 1.23 0.01 4.60 2.07 -1.23 -1.39 116.25 122.33 1xfq h VAL 83 Ca 0.21 -0.74 -0.19 0.00 0.82 0.00 0.00 66.70 66.80 1xfq h VAL 83 Cb 0.02 1.42 -0.02 0.00 -1.52 0.00 0.00 31.29 31.19 1xfq h VAL 83 CO -0.04 0.22 -0.87 0.00 0.02 0.00 0.00 177.57 176.90 1xfq h ALA 84 N 0.80 0.56 -0.26 1.67 0.00 -1.18 -1.76 119.26 119.09 1xfq h ALA 84 Ca 0.05 -0.76 -0.08 0.00 0.00 0.00 0.00 54.91 54.11 1xfq h ALA 84 Cb 0.32 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 1xfq h ALA 84 CO 0.00 1.01 -0.20 1.03 0.00 0.00 0.00 179.25 181.10 1xfq h SER 85 N 0.04 0.45 0.00 0.00 0.87 -0.02 -3.47 113.55 111.42 1xfq h SER 85 Ca -0.02 -0.14 0.00 0.00 -1.23 0.00 0.00 61.79 60.40 1xfq h SER 85 Cb 1.52 -0.12 0.00 0.00 -0.44 0.00 0.00 62.40 63.36 1xfq h SER 85 CO 0.12 0.66 0.00 0.61 -0.53 0.00 0.00 176.83 177.70 1xfq n GLY 86 N -0.51 0.80 2.72 5.77 0.00 -0.57 -4.94 105.19 108.46 1xfq n GLY 86 Ca -0.00 -0.10 -0.08 0.00 0.00 0.00 0.00 46.02 45.84 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 0.18 -2.16 -4.56 1.61 0.23 -0.93 -4.97 115.26 104.66 1xfq n ASN 87 Ca 0.00 -3.36 -0.21 0.00 -0.53 0.00 0.00 54.58 50.48 1xfq n ASN 87 Cb 0.00 1.76 -0.06 0.00 -2.08 0.00 0.00 39.78 39.40 1xfq n ASN 87 CO 0.00 0.00 0.00 -0.22 -0.93 0.00 0.00 177.26 176.11 1xfq s LEU 88 N -2.21 3.03 -0.27 -4.53 0.20 -0.97 -4.74 118.68 109.19 1xfq s LEU 88 Ca 0.22 0.32 -0.04 0.00 0.69 0.00 0.00 54.13 55.32 1xfq s LEU 88 Cb 0.30 -2.54 0.10 0.00 -0.43 0.00 0.00 46.19 43.62 1xfq s LEU 88 CO -0.07 -3.55 0.14 0.21 -0.29 0.00 0.00 176.35 172.78 1xfq s ASN 89 N 11.14 3.20 0.03 3.68 2.47 -1.18 0.60 114.94 134.89 1xfq s ASN 89 Ca 0.93 -1.14 0.01 0.00 0.42 0.00 0.00 52.86 53.08 1xfq s ASN 89 Cb -0.14 -0.26 -0.02 0.00 -1.45 0.00 0.00 41.25 39.38 1xfq s ASN 89 CO 0.13 -0.42 -0.06 -0.89 -3.72 0.00 0.00 177.10 172.14 1xfq s THR 90 N 2.13 0.40 -0.05 -5.21 2.01 0.10 -4.96 115.64 110.07 1xfq s THR 90 Ca 0.08 -0.98 0.01 0.00 0.31 0.00 0.00 61.69 61.11 1xfq s THR 90 Cb -0.16 -0.48 0.02 0.00 0.01 0.00 0.00 72.50 71.89 1xfq s THR 90 CO -0.33 -0.39 -0.05 0.00 -0.69 0.00 0.00 174.62 173.17 1xfq s MET 91 N -1.46 0.87 0.00 4.92 0.23 -1.26 -1.02 119.30 121.59 1xfq s MET 91 Ca -0.11 -0.11 -0.28 0.00 -1.03 0.00 0.00 55.69 54.16 1xfq s MET 91 Cb -0.10 -0.89 0.08 0.00 -1.53 0.00 0.00 34.83 32.40 1xfq s MET 91 CO -0.00 -0.09 0.72 0.12 -2.03 0.00 0.00 175.02 173.73 1xfq s PHE 92 N 0.99 -0.56 -0.31 3.16 5.36 -0.81 -4.98 117.98 120.83 1xfq s PHE 92 Ca -0.10 0.74 -0.05 0.00 -0.96 0.00 0.00 56.93 56.56 1xfq s PHE 92 Cb -0.14 0.47 0.03 0.00 -0.34 0.00 0.00 43.02 43.04 1xfq s PHE 92 CO -0.00 -0.64 0.06 -1.21 -1.46 0.00 0.00 175.22 171.96 1xfq s GLU 93 N -2.14 2.77 0.16 10.12 2.02 -1.26 -0.14 118.70 130.23 1xfq s GLU 93 Ca -0.05 -1.06 0.04 0.00 0.02 0.00 0.00 54.97 53.92 1xfq s GLU 93 Cb -0.00 -3.32 -0.05 0.00 0.10 0.00 0.00 34.13 30.86 1xfq s GLU 93 CO 0.00 -0.55 -0.08 1.52 0.02 0.00 0.00 175.26 176.17 1xfq s TYR 94 N 1.40 1.31 -0.49 1.61 -0.85 -0.58 -4.91 117.35 114.83 1xfq s TYR 94 Ca -0.01 -0.80 -0.16 0.00 -0.52 0.00 0.00 57.07 55.58 1xfq s TYR 94 Cb -0.18 -0.69 0.08 0.00 0.38 0.00 0.00 41.96 41.55 1xfq s TYR 94 CO 0.01 0.04 0.44 0.95 -1.52 0.00 0.00 175.55 175.47 1xfq s THR 95 N -3.37 5.19 -0.44 -3.49 -4.23 -1.26 -0.99 115.64 107.06 1xfq s THR 95 Ca 0.19 -1.08 0.23 0.00 -1.18 0.00 0.00 61.69 59.85 1xfq s THR 95 Cb 0.03 -4.19 0.08 0.00 1.34 0.00 0.00 72.50 69.76 1xfq s THR 95 CO 0.02 -0.66 1.26 2.19 -0.54 0.00 0.00 174.62 176.89 1xfq h PHE 96 N 8.81 0.00 -3.54 3.99 -5.15 -1.86 -3.45 116.94 115.74 1xfq h PHE 96 Ca -0.29 0.00 -0.34 0.00 -0.20 0.00 0.00 57.97 57.14 1xfq h PHE 96 Cb 1.11 0.00 -0.33 0.00 0.22 0.00 0.00 35.95 36.95 1xfq h PHE 96 CO 0.67 0.00 -0.75 0.34 -2.00 0.00 0.00 178.31 176.57 1xfq s ASP 97 N -5.01 0.44 -0.50 -0.68 -1.08 -1.26 -5.06 116.67 103.53 1xfq s ASP 97 Ca 0.04 -0.04 -0.02 0.00 -0.52 0.00 0.00 52.55 52.01 1xfq s ASP 97 Cb 0.10 -0.21 0.13 0.00 -1.46 0.00 0.00 42.92 41.48 1xfq s ASP 97 CO 0.74 -0.08 0.29 -0.31 0.52 0.00 0.00 175.17 176.33 1xfq s TYR 98 N 0.85 3.50 0.00 -5.34 2.02 -1.26 -1.92 117.35 115.20 1xfq s TYR 98 Ca -0.09 -2.63 0.00 0.00 -0.37 0.00 0.00 57.07 53.98 1xfq s TYR 98 Cb -0.12 -3.17 0.00 0.00 -0.40 0.00 0.00 41.96 38.27 1xfq s TYR 98 CO -0.01 -0.90 0.00 1.04 -1.57 0.00 0.00 175.55 174.10 1xfq n GLN 99 N 4.03 3.88 -0.13 -0.62 1.13 -1.26 -5.00 117.38 119.42 1xfq n GLN 99 Ca 0.03 0.00 -0.04 0.00 -1.94 0.00 0.00 57.00 55.04 1xfq n GLN 99 Cb 0.39 0.00 0.04 0.00 0.11 0.00 0.00 30.24 30.78 1xfq n GLN 99 CO 0.00 0.00 0.00 0.52 -1.44 0.00 0.00 177.06 176.14 1xfq h MET 100 N 0.00 0.24 -5.78 -1.09 2.86 -2.07 -3.40 114.93 105.69 1xfq h MET 100 Ca 0.00 -0.01 -0.65 0.00 -2.06 0.00 0.00 59.70 56.98 1xfq h MET 100 Cb 0.00 -0.05 -0.06 0.00 0.06 0.00 0.00 31.60 31.55 1xfq h MET 100 CO 0.00 0.16 -0.49 0.95 1.06 0.00 0.00 176.91 178.58 1xfq s THR 101 N -6.15 5.41 -0.64 2.22 -4.23 -1.26 -5.05 115.64 105.94 1xfq s THR 101 Ca -0.13 -0.10 -0.27 0.00 -1.18 0.00 0.00 61.69 60.01 1xfq s THR 101 Cb 0.14 -3.49 -0.00 0.00 1.34 0.00 0.00 72.50 70.48 1xfq s THR 101 CO 0.72 0.39 1.66 -2.84 -0.54 0.00 0.00 174.62 174.00 1xfq s PRO 102 N -1.74 2.86 -0.66 3.99 0.02 -1.26 -4.73 135.00 133.49 1xfq s PRO 102 Ca 0.25 0.37 -0.26 0.00 0.02 0.00 0.00 61.00 61.37 1xfq s PRO 102 Cb -0.12 -4.30 -0.04 0.00 0.02 0.00 0.00 34.50 30.05 1xfq s PRO 102 CO 0.15 -2.48 2.03 0.99 -0.33 0.00 0.00 177.00 177.36 1xfq s THR 103 N 7.82 3.28 -0.26 0.99 2.01 -0.81 -4.92 115.64 123.75 1xfq s THR 103 Ca 0.57 0.04 -0.08 0.00 0.31 0.00 0.00 61.69 62.52 1xfq s THR 103 Cb -0.11 -3.70 -0.03 0.00 0.01 0.00 0.00 72.50 68.66 1xfq s THR 103 CO 0.20 -0.68 0.11 -0.75 -0.69 0.00 0.00 174.62 172.81 1xfq s LYS 104 N 7.42 3.69 0.25 4.92 2.20 -1.26 -2.85 119.74 134.11 1xfq s LYS 104 Ca 0.76 -0.46 0.08 0.00 -0.36 0.00 0.00 55.97 55.98 1xfq s LYS 104 Cb -0.12 -3.43 -0.04 0.00 -1.51 0.00 0.00 37.83 32.73 1xfq s LYS 104 CO 0.17 -0.21 0.09 0.14 -0.36 0.00 0.00 175.35 175.18 1xfq s VAL 105 N 1.65 3.94 -0.31 4.02 -7.23 -0.16 -3.20 120.40 119.12 1xfq s VAL 105 Ca 0.06 -1.63 -0.07 0.00 -1.81 0.00 0.00 61.98 58.54 1xfq s VAL 105 Cb -0.15 -3.11 0.02 0.00 0.56 0.00 0.00 36.38 33.69 1xfq s VAL 105 CO 0.06 -0.34 0.08 -0.54 -0.31 0.00 0.00 175.10 174.05 1xfq s LYS 106 N -3.68 2.95 -0.03 4.82 3.01 0.11 -1.53 119.74 125.38 1xfq s LYS 106 Ca 0.32 -0.95 -0.03 0.00 -1.01 0.00 0.00 55.97 54.29 1xfq s LYS 106 Cb -0.07 -3.39 -0.04 0.00 -1.01 0.00 0.00 37.83 33.32 1xfq s LYS 106 CO 0.22 -0.51 0.16 0.14 0.51 0.00 0.00 175.35 175.88 1xfq s VAL 107 N 1.47 5.38 -0.28 3.17 -7.23 0.81 -2.27 120.40 121.44 1xfq s VAL 107 Ca 0.01 -0.11 -0.03 0.00 -1.81 0.00 0.00 61.98 60.05 1xfq s VAL 107 Cb -0.18 -3.47 0.09 0.00 0.56 0.00 0.00 36.38 33.38 1xfq s VAL 107 CO 0.02 0.39 0.10 -2.28 -0.31 0.00 0.00 175.10 173.02 1xfq s HIS 108 N -1.25 0.98 -0.32 2.82 5.04 0.50 -1.93 115.29 121.13 1xfq s HIS 108 Ca 0.24 -1.19 -0.12 0.00 -1.54 0.00 0.00 55.06 52.46 1xfq s HIS 108 Cb -0.12 -1.23 -0.02 0.00 0.04 0.00 0.00 32.58 31.24 1xfq s HIS 108 CO 0.15 -0.80 0.21 -1.64 -2.34 0.00 0.00 174.74 170.33 1xfq s MET 109 N 1.87 3.55 -0.02 2.88 -1.94 -0.19 -0.26 119.30 125.19 1xfq s MET 109 Ca 0.07 -0.60 0.03 0.00 -1.71 0.00 0.00 55.69 53.48 1xfq s MET 109 Cb -0.17 -3.73 0.00 0.00 2.01 0.00 0.00 34.83 32.95 1xfq s MET 109 CO -0.26 -0.39 -0.09 -1.59 -0.01 0.00 0.00 175.02 172.68 1xfq s LYS 110 N 1.71 0.94 -0.09 2.03 -2.85 -0.85 0.03 119.74 120.66 1xfq s LYS 110 Ca 0.06 -0.32 -0.34 0.00 -1.00 0.00 0.00 55.97 54.37 1xfq s LYS 110 Cb -0.17 -0.89 -0.11 0.00 -2.06 0.00 0.00 37.83 34.60 1xfq s LYS 110 CO 0.10 0.14 1.91 1.17 0.10 0.00 0.00 175.35 178.76 1xfq n LYS 111 N 3.20 2.22 -1.61 1.78 4.81 0.20 0.10 118.16 128.86 1xfq n LYS 111 Ca -0.17 0.81 -0.39 0.00 -0.87 0.00 0.00 58.31 57.68 1xfq n LYS 111 Cb 0.55 -2.69 0.03 0.00 0.02 0.00 0.00 35.03 32.94 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 6.95 0.16 0.28 3.14 0.00 0.56 -4.85 120.51 126.76 1xfq n ALA 112 Ca 0.23 0.11 0.14 0.00 0.00 0.00 0.00 53.44 53.92 1xfq n ALA 112 Cb 0.31 -2.09 0.83 0.00 0.00 0.00 0.00 19.45 18.50 1xfq n ALA 112 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1xfq h LEU 113 N 1.00 0.00 0.05 0.00 5.85 -1.90 -3.03 115.31 117.27 1xfq h LEU 113 Ca -0.47 0.00 -0.00 0.00 0.84 0.00 0.00 57.88 58.25 1xfq h LEU 113 Cb 1.35 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.38 1xfq h LEU 113 CO 0.53 0.05 -0.02 0.28 -0.34 0.00 0.00 178.44 178.94 1xfq h SER 114 N 0.00 -0.05 -3.22 1.25 0.02 -1.94 -3.51 113.55 106.10 1xfq h SER 114 Ca -0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1xfq h SER 114 Cb 0.14 0.01 0.00 0.00 0.14 0.00 0.00 62.40 62.69 1xfq h SER 114 CO 0.01 0.07 0.00 0.61 -1.14 0.00 0.00 176.83 176.38 1xfq n GLY 115 N 1.39 3.94 3.49 -3.77 0.00 -1.15 -5.03 105.19 104.07 1xfq n GLY 115 Ca -0.01 -1.42 -0.26 0.00 0.00 0.00 0.00 46.02 44.33 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 -5.02 -3.57 1.61 -0.08 -1.26 -4.91 116.55 103.32 1xfq n ASP 116 Ca 0.00 -0.51 -0.11 0.00 -1.51 0.00 0.00 54.79 52.65 1xfq n ASP 116 Cb 0.00 -4.05 -0.05 0.00 2.34 0.00 0.00 41.12 39.36 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 -2.98 -0.40 -0.02 1.67 1.04 -1.26 -0.69 113.70 111.07 1xfq s SER 117 Ca 0.49 0.42 -0.02 0.00 0.48 0.00 0.00 55.95 57.32 1xfq s SER 117 Cb -0.24 0.33 0.00 0.00 0.10 0.00 0.00 66.02 66.21 1xfq s SER 117 CO 0.60 -0.38 0.06 -0.31 0.98 0.00 0.00 173.24 174.19 1xfq s TYR 118 N -1.20 -0.03 0.52 5.02 1.51 0.17 -0.32 117.35 123.03 1xfq s TYR 118 Ca -0.02 0.07 -0.02 0.00 -1.01 0.00 0.00 57.07 56.09 1xfq s TYR 118 Cb -0.00 -0.00 0.01 0.00 -0.11 0.00 0.00 41.96 41.85 1xfq s TYR 118 CO 0.02 -0.06 0.78 -1.58 -1.11 0.00 0.00 175.55 173.60 1xfq s TRP 119 N -0.20 3.16 -0.33 2.71 0.52 0.28 -0.90 118.94 124.18 1xfq s TRP 119 Ca -0.02 0.34 -0.01 0.00 0.02 0.00 0.00 56.10 56.42 1xfq s TRP 119 Cb -0.02 -2.57 0.11 0.00 -1.15 0.00 0.00 33.47 29.85 1xfq s TRP 119 CO 0.00 -0.65 0.16 0.08 0.02 0.00 0.00 176.95 176.56 1xfq s VAL 120 N -2.77 0.53 -0.10 4.03 1.01 0.24 -2.01 120.40 121.34 1xfq s VAL 120 Ca 0.52 -1.48 -0.17 0.00 0.00 0.00 0.00 61.98 60.85 1xfq s VAL 120 Cb -0.10 -1.40 -0.05 0.00 0.00 0.00 0.00 36.38 34.83 1xfq s VAL 120 CO 0.41 -0.80 0.44 -0.36 0.00 0.00 0.00 175.10 174.79 1xfq s PHE 121 N 1.42 3.56 -0.07 5.22 0.40 0.64 -2.05 117.98 127.09 1xfq s PHE 121 Ca 0.13 0.88 -0.05 0.00 -0.60 0.00 0.00 56.93 57.28 1xfq s PHE 121 Cb -0.19 -2.47 0.02 0.00 0.51 0.00 0.00 43.02 40.89 1xfq s PHE 121 CO -0.18 0.28 0.18 0.54 0.70 0.00 0.00 175.22 176.74 1xfq s VAL 122 N 0.22 -0.01 -0.08 -0.44 0.11 0.16 -0.37 120.40 119.99 1xfq s VAL 122 Ca 0.24 0.05 -0.05 0.00 -2.93 0.00 0.00 61.98 59.29 1xfq s VAL 122 Cb -0.15 -0.26 0.04 0.00 -1.53 0.00 0.00 36.38 34.47 1xfq s VAL 122 CO 0.10 0.02 0.20 -0.54 -3.33 0.00 0.00 175.10 171.55 1xfq s LYS 123 N 0.42 0.17 0.20 1.54 1.02 -0.96 -3.48 119.74 118.66 1xfq s LYS 123 Ca -0.03 0.41 0.06 0.00 0.02 0.00 0.00 55.97 56.44 1xfq s LYS 123 Cb -0.04 -0.08 -0.04 0.00 -0.52 0.00 0.00 37.83 37.15 1xfq s LYS 123 CO -0.02 -0.13 0.15 -0.98 -0.92 0.00 0.00 175.35 173.45 1xfq s ARG 124 N 0.93 2.88 0.00 1.68 1.70 -1.26 0.08 118.95 124.96 1xfq s ARG 124 Ca -0.07 -0.97 0.10 0.00 -0.47 0.00 0.00 55.73 54.33 1xfq s ARG 124 Cb -0.08 -2.59 0.08 0.00 -0.57 0.00 0.00 34.95 31.79 1xfq s ARG 124 CO -0.05 0.45 0.82 1.33 -1.08 0.00 0.00 175.30 176.76