#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 -1.85 -1.24 -1.18 0.00 0.14 -3.16 121.76 114.46 1xfq s ALA 27 Ca 0.00 1.56 -0.19 0.00 0.00 0.00 0.00 51.96 53.32 1xfq s ALA 27 Cb 0.00 -0.55 0.00 0.00 0.00 0.00 0.00 23.12 22.57 1xfq s ALA 27 CO 0.00 -0.33 1.86 1.19 0.00 0.00 0.00 175.76 178.48 1xfq n PHE 28 N 1.18 3.75 0.00 0.00 3.01 -1.26 -4.46 117.46 119.68 1xfq n PHE 28 Ca -0.14 -2.35 0.00 0.00 1.01 0.00 0.00 57.45 55.97 1xfq n PHE 28 Cb 0.57 -2.56 0.00 0.00 -0.01 0.00 0.00 39.48 37.48 1xfq n PHE 28 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1xfq n GLY 29 N 5.33 -0.26 2.90 1.37 0.00 -1.26 -4.64 105.19 108.63 1xfq n GLY 29 Ca 0.48 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 46.21 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 -3.31 1.56 -0.02 4.61 0.00 -1.26 -1.90 121.76 121.45 1xfq s ALA 30 Ca 0.00 -0.92 0.07 0.00 0.00 0.00 0.00 51.96 51.11 1xfq s ALA 30 Cb 0.00 -1.18 -0.02 0.00 0.00 0.00 0.00 23.12 21.92 1xfq s ALA 30 CO 0.00 -0.86 -0.23 -1.50 0.00 0.00 0.00 175.76 173.17 1xfq s ILE 31 N 1.59 2.31 0.04 0.00 2.07 -0.78 -1.65 121.20 124.78 1xfq s ILE 31 Ca -0.00 -1.06 0.09 0.00 -1.41 0.00 0.00 60.65 58.27 1xfq s ILE 31 Cb -0.16 -1.84 -0.03 0.00 0.13 0.00 0.00 42.46 40.57 1xfq s ILE 31 CO -0.08 0.55 -0.25 0.00 -1.91 0.00 0.00 174.94 173.26 1xfq s GLN 32 N -0.73 1.75 0.16 3.50 1.03 0.31 0.59 119.66 126.27 1xfq s GLN 32 Ca 0.11 -1.05 0.04 0.00 0.04 0.00 0.00 55.36 54.50 1xfq s GLN 32 Cb -0.10 -1.89 -0.05 0.00 0.03 0.00 0.00 33.01 31.01 1xfq s GLN 32 CO -0.00 0.49 -0.09 -0.48 -2.54 0.00 0.00 175.29 172.67 1xfq s LEU 33 N -1.13 2.47 0.51 2.60 0.05 -0.44 -1.93 118.68 120.82 1xfq s LEU 33 Ca 0.11 -1.05 -0.08 0.00 0.05 0.00 0.00 54.13 53.16 1xfq s LEU 33 Cb -0.10 -0.34 -0.04 0.00 -2.05 0.00 0.00 46.19 43.67 1xfq s LEU 33 CO 0.02 -0.36 0.86 1.51 -0.55 0.00 0.00 176.35 177.82 1xfq s ASP 34 N -3.19 6.29 0.00 1.48 1.47 -0.38 0.18 116.67 122.51 1xfq s ASP 34 Ca 0.19 1.10 0.00 0.00 1.18 0.00 0.00 52.55 55.01 1xfq s ASP 34 Cb 0.03 -2.32 0.00 0.00 -0.34 0.00 0.00 42.92 40.29 1xfq s ASP 34 CO 0.02 -0.64 0.47 0.61 0.68 0.00 0.00 175.17 176.31 1xfq n GLY 35 N -2.29 1.36 0.13 2.12 0.00 0.12 -2.71 105.19 103.92 1xfq n GLY 35 Ca 0.02 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.86 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 0.08 1.95 0.00 1.61 2.03 -1.26 -4.90 116.55 116.06 1xfq n ASP 36 Ca 0.00 -0.13 0.00 0.00 0.52 0.00 0.00 54.79 55.18 1xfq n ASP 36 Cb 0.24 -0.40 0.00 0.00 -0.72 0.00 0.00 41.12 40.24 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 2.25 -0.91 3.20 0.27 0.00 -1.06 -4.12 105.19 104.81 1xfq n GLY 37 Ca -0.45 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.45 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 0.00 1.37 0.34 1.61 6.03 -1.25 -4.90 114.94 118.14 1xfq s ASN 38 Ca 0.00 -1.01 -0.27 0.00 -1.03 0.00 0.00 52.86 50.55 1xfq s ASN 38 Cb 0.00 0.06 -0.09 0.00 -3.03 0.00 0.00 41.25 38.19 1xfq s ASN 38 CO 0.00 -0.42 1.06 -0.63 -2.03 0.00 0.00 177.10 175.08 1xfq s ILE 39 N -3.52 3.66 0.07 0.54 1.01 -0.99 -1.25 121.20 120.71 1xfq s ILE 39 Ca 0.14 1.45 -0.00 0.00 0.00 0.00 0.00 60.65 62.23 1xfq s ILE 39 Cb 0.04 -3.84 -0.00 0.00 0.01 0.00 0.00 42.46 38.67 1xfq s ILE 39 CO -0.03 0.18 -0.01 -0.11 0.00 0.00 0.00 174.94 174.98 1xfq n LEU 40 N 0.54 0.87 -4.21 2.97 7.94 -0.81 -4.39 117.00 119.92 1xfq n LEU 40 Ca 0.02 0.11 -0.23 0.00 -1.11 0.00 0.00 56.01 54.80 1xfq n LEU 40 Cb 0.47 -0.27 -0.14 0.00 0.53 0.00 0.00 43.42 44.02 1xfq n LEU 40 CO 0.49 -0.56 -0.50 -1.10 -1.11 0.00 0.00 177.39 174.61 1xfq s GLN 41 N -2.02 1.20 -0.02 1.96 -0.21 -0.88 -4.96 119.66 114.73 1xfq s GLN 41 Ca -0.01 -0.87 0.03 0.00 0.02 0.00 0.00 55.36 54.53 1xfq s GLN 41 Cb 0.00 -1.28 0.00 0.00 1.00 0.00 0.00 33.01 32.74 1xfq s GLN 41 CO 0.01 0.32 -0.09 -0.47 -2.12 0.00 0.00 175.29 172.94 1xfq s TYR 42 N -0.82 0.92 -0.40 0.91 6.14 -1.26 -0.53 117.35 122.31 1xfq s TYR 42 Ca 0.05 -0.22 -0.10 0.00 0.64 0.00 0.00 57.07 57.44 1xfq s TYR 42 Cb -0.08 -0.65 0.06 0.00 0.42 0.00 0.00 41.96 41.70 1xfq s TYR 42 CO 0.02 -0.08 0.25 -0.80 0.64 0.00 0.00 175.55 175.57 1xfq s ASN 43 N 0.11 5.71 -0.01 4.32 0.01 -0.66 -4.94 114.94 119.49 1xfq s ASN 43 Ca -0.02 -1.28 0.02 0.00 -0.71 0.00 0.00 52.86 50.87 1xfq s ASN 43 Cb -0.08 -2.02 -0.25 0.00 0.41 0.00 0.00 41.25 39.31 1xfq s ASN 43 CO 0.00 -0.48 0.80 0.00 -1.51 0.00 0.00 177.10 175.91 1xfq h ALA 44 N 8.45 0.43 -3.42 0.60 0.00 -1.87 -3.36 119.26 120.08 1xfq h ALA 44 Ca -0.24 -1.21 -0.64 0.00 0.00 0.00 0.00 54.91 52.81 1xfq h ALA 44 Cb 1.09 0.33 -0.41 0.00 0.00 0.00 0.00 17.79 18.80 1xfq h ALA 44 CO 0.73 1.29 -0.64 0.00 0.00 0.00 0.00 179.25 180.63 1xfq s ALA 45 N -2.62 3.24 -1.74 0.00 0.00 -1.26 -0.68 121.76 118.69 1xfq s ALA 45 Ca -0.08 -3.16 0.19 0.00 0.00 0.00 0.00 51.96 48.91 1xfq s ALA 45 Cb 0.07 -2.13 0.52 0.00 0.00 0.00 0.00 23.12 21.58 1xfq s ALA 45 CO 0.83 -1.97 1.43 -1.91 0.00 0.00 0.00 175.76 174.14 1xfq n GLU 46 N 3.28 2.69 0.00 0.00 2.13 -1.26 -4.93 120.64 122.55 1xfq n GLU 46 Ca 0.05 -2.42 0.00 0.00 0.66 0.00 0.00 57.16 55.44 1xfq n GLU 46 Cb 0.34 -1.48 0.00 0.00 0.27 0.00 0.00 31.44 30.57 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 1.31 3.17 3.83 8.31 0.00 -1.26 -5.05 105.19 115.50 1xfq n GLY 47 Ca 0.20 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.89 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 0.29 6.92 -0.40 1.61 3.68 -1.26 -5.05 116.67 122.46 1xfq s ASP 48 Ca 0.00 1.59 0.03 0.00 2.13 0.00 0.00 52.55 56.29 1xfq s ASP 48 Cb 0.00 -2.50 0.11 0.00 -1.45 0.00 0.00 42.92 39.09 1xfq s ASP 48 CO 0.00 -0.30 0.15 -0.63 0.13 0.00 0.00 175.17 174.52 1xfq s ILE 49 N -2.09 1.96 0.94 4.11 1.01 -1.26 -4.00 121.20 121.88 1xfq s ILE 49 Ca 0.59 -2.49 -0.13 0.00 0.00 0.00 0.00 60.65 58.62 1xfq s ILE 49 Cb -0.10 -2.41 0.21 0.00 0.01 0.00 0.00 42.46 40.17 1xfq s ILE 49 CO 0.15 -0.72 1.29 0.42 0.00 0.00 0.00 174.94 176.08 1xfq s THR 50 N 0.60 2.00 0.04 2.92 -4.23 -1.19 -5.03 115.64 110.76 1xfq s THR 50 Ca 0.14 -0.14 0.00 0.00 -1.18 0.00 0.00 61.69 60.51 1xfq s THR 50 Cb -0.22 -2.86 0.00 0.00 1.34 0.00 0.00 72.50 70.76 1xfq s THR 50 CO -0.07 0.00 0.00 0.61 -0.54 0.00 0.00 174.62 174.62 1xfq n GLY 51 N -3.66 -0.02 2.93 3.99 0.00 -1.26 -4.86 105.19 102.30 1xfq n GLY 51 Ca 0.17 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.76 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 -3.14 4.26 -3.33 1.61 1.85 -1.26 -4.96 116.66 111.69 1xfq n ARG 52 Ca 0.00 -4.21 -0.44 0.00 -1.00 0.00 0.00 57.85 52.20 1xfq n ARG 52 Cb 0.31 -2.64 -0.08 0.00 -1.05 0.00 0.00 32.46 28.99 1xfq n ARG 52 CO 0.00 0.00 0.00 -0.51 -0.01 0.00 0.00 177.63 177.11 1xfq s ASP 53 N -0.91 6.17 0.34 2.89 1.11 -1.26 -4.94 116.67 120.07 1xfq s ASP 53 Ca 0.34 -0.94 0.14 0.00 0.18 0.00 0.00 52.55 52.27 1xfq s ASP 53 Cb 0.07 -2.22 0.60 0.00 1.07 0.00 0.00 42.92 42.44 1xfq s ASP 53 CO 0.06 -0.64 1.73 -0.65 1.18 0.00 0.00 175.17 176.85 1xfq h PRO 54 N 8.78 0.00 -3.91 8.23 0.11 -2.05 -3.47 132.00 139.69 1xfq h PRO 54 Ca -0.27 0.00 -0.38 0.00 0.11 0.00 0.00 66.00 65.46 1xfq h PRO 54 Cb 1.11 0.00 0.04 0.00 0.11 0.00 0.00 31.00 32.26 1xfq h PRO 54 CO 0.84 0.46 -0.55 1.63 -0.21 0.00 0.00 178.00 180.17 1xfq n LYS 55 N -3.81 -4.02 0.03 1.05 5.02 -1.26 -4.89 118.16 110.29 1xfq n LYS 55 Ca -0.01 0.87 0.11 0.00 -2.02 0.00 0.00 58.31 57.26 1xfq n LYS 55 Cb 0.51 -5.56 -0.02 0.00 -0.02 0.00 0.00 35.03 29.93 1xfq n LYS 55 CO 0.00 0.00 0.00 1.04 -0.52 0.00 0.00 177.40 177.92 1xfq n GLN 56 N -3.63 0.40 -3.44 1.97 1.13 -1.26 -4.62 117.38 107.94 1xfq n GLN 56 Ca -0.13 -0.02 -0.34 0.00 -1.94 0.00 0.00 57.00 54.57 1xfq n GLN 56 Cb 0.62 -1.62 -0.05 0.00 0.11 0.00 0.00 30.24 29.30 1xfq n GLN 56 CO 0.00 0.00 0.00 1.33 -1.44 0.00 0.00 177.06 176.95 1xfq n VAL 57 N -2.13 3.30 -3.63 5.09 0.24 -1.26 -4.96 118.33 114.98 1xfq n VAL 57 Ca 0.01 -5.33 -0.04 0.00 -2.04 0.00 0.00 64.34 56.94 1xfq n VAL 57 Cb 0.48 -2.21 -0.04 0.00 -1.47 0.00 0.00 33.84 30.59 1xfq n VAL 57 CO 0.00 0.00 0.00 -0.51 -2.14 0.00 0.00 176.83 174.18 1xfq s ILE 58 N -2.06 0.00 0.00 1.34 -1.16 -1.26 -4.98 121.20 113.07 1xfq s ILE 58 Ca 0.32 0.00 0.00 0.00 -0.51 0.00 0.00 60.65 60.46 1xfq s ILE 58 Cb 0.03 -1.00 0.00 0.00 0.61 0.00 0.00 42.46 42.10 1xfq s ILE 58 CO -0.04 0.00 0.00 0.61 -2.81 0.00 0.00 174.94 172.70 1xfq n GLY 59 N 0.52 0.80 3.55 1.50 0.00 -1.26 -5.04 105.19 105.24 1xfq n GLY 59 Ca -0.02 -0.66 -0.36 0.00 0.00 0.00 0.00 46.02 44.98 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 -3.18 3.84 -0.20 1.61 2.47 -1.26 -5.04 119.74 117.97 1xfq s LYS 60 Ca 0.00 -0.40 -0.04 0.00 -1.56 0.00 0.00 55.97 53.97 1xfq s LYS 60 Cb 0.00 -3.34 0.10 0.00 -1.46 0.00 0.00 37.83 33.14 1xfq s LYS 60 CO 0.00 0.00 0.30 1.21 0.16 0.00 0.00 175.35 177.02 1xfq s ASN 61 N 1.13 0.64 0.00 1.43 3.04 -1.26 -2.35 114.94 117.57 1xfq s ASN 61 Ca 0.05 0.20 0.00 0.00 0.04 0.00 0.00 52.86 53.15 1xfq s ASN 61 Cb -0.14 0.78 0.00 0.00 -1.54 0.00 0.00 41.25 40.35 1xfq s ASN 61 CO 0.04 -0.29 0.12 2.22 -3.04 0.00 0.00 177.10 176.14 1xfq n PHE 62 N 5.35 0.00 0.00 0.43 1.16 -1.26 -5.10 117.46 118.04 1xfq n PHE 62 Ca -0.05 0.00 0.00 0.00 -1.87 0.00 0.00 57.45 55.53 1xfq n PHE 62 Cb 0.50 0.06 0.00 0.00 -1.61 0.00 0.00 39.48 38.42 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 0.00 0.00 -4.03 2.97 3.01 -1.26 -4.70 117.46 113.44 1xfq n PHE 63 Ca 0.00 0.00 -0.09 0.00 1.01 0.00 0.00 57.45 58.37 1xfq n PHE 63 Cb 0.38 0.00 -0.11 0.00 -0.01 0.00 0.00 39.48 39.75 1xfq n PHE 63 CO 0.00 0.00 0.00 0.21 1.01 0.00 0.00 176.76 177.98 1xfq s LYS 64 N 0.00 0.46 0.33 -1.08 2.20 -1.26 -2.56 119.74 117.83 1xfq s LYS 64 Ca 0.00 -0.87 -0.29 0.00 -0.36 0.00 0.00 55.97 54.46 1xfq s LYS 64 Cb 0.00 0.09 -0.10 0.00 -1.51 0.00 0.00 37.83 36.31 1xfq s LYS 64 CO 0.00 -0.06 1.37 0.16 -0.36 0.00 0.00 175.35 176.46 1xfq s ASP 65 N -2.04 6.66 -0.27 1.43 1.47 -1.26 -4.93 116.67 117.73 1xfq s ASP 65 Ca -0.06 2.76 0.13 0.00 1.18 0.00 0.00 52.55 56.56 1xfq s ASP 65 Cb -0.03 -2.65 0.47 0.00 -0.34 0.00 0.00 42.92 40.37 1xfq s ASP 65 CO -0.04 -0.64 1.17 0.55 0.68 0.00 0.00 175.17 176.89 1xfq n VAL 66 N 1.02 2.02 -3.58 2.11 3.14 -1.26 -5.04 118.33 116.74 1xfq n VAL 66 Ca 0.01 -3.63 -0.09 0.00 -2.96 0.00 0.00 64.34 57.67 1xfq n VAL 66 Cb 0.41 -0.22 -0.05 0.00 -1.06 0.00 0.00 33.84 32.92 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 -3.53 -1.95 -1.57 1.55 0.00 -1.26 -5.02 121.76 109.99 1xfq s ALA 67 Ca 0.42 1.58 0.10 0.00 0.00 0.00 0.00 51.96 54.05 1xfq s ALA 67 Cb 0.38 -0.69 0.51 0.00 0.00 0.00 0.00 23.12 23.31 1xfq s ALA 67 CO 0.00 -0.34 1.15 -0.35 0.00 0.00 0.00 175.76 176.22 1xfq n PRO 68 N 0.62 0.18 -0.08 0.00 -0.04 -1.26 -2.78 135.00 131.63 1xfq n PRO 68 Ca -0.09 0.15 -0.10 0.00 -0.04 0.00 0.00 63.50 63.42 1xfq n PRO 68 Cb 0.58 -1.50 -0.03 0.00 -0.04 0.00 0.00 33.50 32.51 1xfq n PRO 68 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1xfq s THR 70 N -5.51 4.31 0.22 0.00 2.01 -1.12 -5.12 115.64 110.43 1xfq s THR 70 Ca -0.13 -1.24 -0.23 0.00 0.31 0.00 0.00 61.69 60.40 1xfq s THR 70 Cb 0.08 -3.23 0.04 0.00 0.01 0.00 0.00 72.50 69.40 1xfq s THR 70 CO 0.72 -0.17 0.80 1.51 -0.69 0.00 0.00 174.62 176.79 1xfq s ASP 71 N -3.26 -0.26 -0.21 3.53 -4.77 -1.26 -4.87 116.67 105.58 1xfq s ASP 71 Ca 0.31 -0.47 -0.29 0.00 -3.30 0.00 0.00 52.55 48.79 1xfq s ASP 71 Cb -0.09 0.62 -0.01 0.00 -1.09 0.00 0.00 42.92 42.36 1xfq s ASP 71 CO 0.23 -1.14 1.23 -0.44 0.70 0.00 0.00 175.17 175.75 1xfq s SER 72 N -2.90 6.91 0.23 2.11 0.01 -1.26 -5.03 113.70 113.77 1xfq s SER 72 Ca 0.11 1.53 0.01 0.00 1.31 0.00 0.00 55.95 58.90 1xfq s SER 72 Cb -0.04 -2.54 0.02 0.00 0.21 0.00 0.00 66.02 63.67 1xfq s SER 72 CO 0.03 -0.82 0.14 -0.81 0.41 0.00 0.00 173.24 172.19 1xfq n PRO 73 N 6.73 0.76 -3.33 12.44 -0.04 -1.26 -4.84 135.00 145.46 1xfq n PRO 73 Ca 0.14 -0.46 -0.16 0.00 -0.04 0.00 0.00 63.50 62.97 1xfq n PRO 73 Cb 0.45 -0.06 0.04 0.00 -0.04 0.00 0.00 33.50 33.89 1xfq n PRO 73 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 1xfq n GLU 74 N -1.24 -1.75 -2.49 0.54 -0.58 -1.26 -4.88 120.64 108.99 1xfq n GLU 74 Ca 0.03 0.92 -0.39 0.00 -0.42 0.00 0.00 57.16 57.29 1xfq n GLU 74 Cb 0.09 -5.24 -0.03 0.00 -0.57 0.00 0.00 31.44 25.69 1xfq n GLU 74 CO 0.00 0.00 0.00 -0.06 -0.48 0.00 0.00 177.13 176.59 1xfq s PHE 75 N -3.29 2.41 -0.08 -0.32 0.40 -1.26 -4.59 117.98 111.26 1xfq s PHE 75 Ca 0.33 -0.58 -0.04 0.00 -0.60 0.00 0.00 56.93 56.05 1xfq s PHE 75 Cb -0.07 -4.61 -0.03 0.00 0.51 0.00 0.00 43.02 38.82 1xfq s PHE 75 CO 0.78 -1.93 -0.10 0.66 0.70 0.00 0.00 175.22 175.33 1xfq n TYR 76 N 9.59 0.00 -1.40 0.36 4.01 -1.26 -4.67 117.16 123.79 1xfq n TYR 76 Ca 0.31 0.00 -0.28 0.00 -0.16 0.00 0.00 57.90 57.77 1xfq n TYR 76 Cb 0.50 -0.27 0.11 0.00 -0.31 0.00 0.00 39.34 39.37 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 2.54 5.51 3.61 2.72 0.00 -1.26 -4.85 105.19 113.46 1xfq n GLY 77 Ca -0.15 -1.95 -0.22 0.00 0.00 0.00 0.00 46.02 43.71 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 -0.97 -6.37 -0.32 1.61 4.76 -1.26 -4.47 118.16 111.14 1xfq n LYS 78 Ca 0.57 0.75 0.19 0.00 -2.87 0.00 0.00 58.31 56.95 1xfq n LYS 78 Cb 0.98 -5.64 0.39 0.00 -1.84 0.00 0.00 35.03 28.92 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 -2.12 0.63 -0.29 2.13 3.04 -1.89 0.50 116.94 118.95 1xfq h PHE 79 Ca -0.59 0.04 -0.12 0.00 3.98 0.00 0.00 57.97 61.28 1xfq h PHE 79 Cb 1.36 -0.12 -0.01 0.00 2.56 0.00 0.00 35.95 39.73 1xfq h PHE 79 CO 0.48 -0.21 -0.33 -0.22 -2.02 0.00 0.00 178.31 176.01 1xfq h LYS 80 N 0.25 0.63 0.02 1.11 1.63 -1.90 -1.66 116.57 116.65 1xfq h LYS 80 Ca 0.65 -0.29 -0.24 0.00 -0.85 0.00 0.00 60.65 59.92 1xfq h LYS 80 Cb 1.42 -0.01 -0.03 0.00 -0.60 0.00 0.00 32.23 33.01 1xfq h LYS 80 CO -0.64 0.87 -1.22 1.49 -3.45 0.00 0.00 179.45 176.49 1xfq h GLU 81 N 0.53 0.04 -0.68 1.90 4.81 -0.65 -3.25 114.58 117.28 1xfq h GLU 81 Ca 0.06 -0.06 0.06 0.00 -0.13 0.00 0.00 59.36 59.28 1xfq h GLU 81 Cb 0.82 0.02 -0.05 0.00 0.63 0.00 0.00 28.75 30.17 1xfq h GLU 81 CO 0.07 0.91 0.39 0.78 -0.73 0.00 0.00 179.01 180.42 1xfq h GLY 82 N 2.92 1.00 0.83 1.92 0.00 0.24 0.44 103.07 110.42 1xfq h GLY 82 Ca -0.10 -0.27 -0.01 0.00 0.00 0.00 0.00 47.33 46.95 1xfq h GLY 82 CO 0.13 0.17 -0.10 -2.08 0.00 0.00 0.00 176.54 174.66 1xfq h VAL 83 N 0.72 0.85 0.00 4.60 2.07 -1.39 -2.66 116.25 120.43 1xfq h VAL 83 Ca 0.30 -0.35 -0.13 0.00 0.82 0.00 0.00 66.70 67.33 1xfq h VAL 83 Cb 0.17 1.06 -0.02 0.00 -1.52 0.00 0.00 31.29 30.98 1xfq h VAL 83 CO -0.17 0.08 -0.72 0.00 0.02 0.00 0.00 177.57 176.78 1xfq h ALA 84 N 0.28 0.61 0.00 1.67 0.00 -1.52 -2.57 119.26 117.72 1xfq h ALA 84 Ca -0.03 -0.60 -0.04 0.00 0.00 0.00 0.00 54.91 54.24 1xfq h ALA 84 Cb 0.35 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 1xfq h ALA 84 CO 0.05 0.79 -0.20 1.03 0.00 0.00 0.00 179.25 180.92 1xfq h SER 85 N 0.00 0.00 0.00 0.00 0.87 -0.18 -3.46 113.55 110.78 1xfq h SER 85 Ca -0.03 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.53 1xfq h SER 85 Cb 1.49 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.45 1xfq h SER 85 CO 0.08 0.20 0.00 0.61 -0.53 0.00 0.00 176.83 177.18 1xfq n GLY 86 N -0.35 0.59 2.67 5.77 0.00 -0.97 -4.91 105.19 107.99 1xfq n GLY 86 Ca -0.01 -0.12 -0.08 0.00 0.00 0.00 0.00 46.02 45.80 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 0.22 0.02 -4.56 1.61 0.23 -1.20 -5.04 115.26 106.53 1xfq n ASN 87 Ca 0.00 -2.62 -0.28 0.00 -0.53 0.00 0.00 54.58 51.15 1xfq n ASN 87 Cb 0.00 0.13 -0.05 0.00 -2.08 0.00 0.00 39.78 37.78 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 -3.13 3.20 -0.29 -4.53 0.20 -1.02 -4.83 118.68 108.27 1xfq s LEU 88 Ca 0.25 -0.78 -0.02 0.00 0.69 0.00 0.00 54.13 54.27 1xfq s LEU 88 Cb 0.43 -2.56 0.12 0.00 -0.43 0.00 0.00 46.19 43.75 1xfq s LEU 88 CO -0.02 -2.64 0.21 0.54 -0.29 0.00 0.00 176.35 174.16 1xfq s ASN 89 N 7.70 2.54 0.03 3.68 2.20 -1.21 0.72 114.94 130.60 1xfq s ASN 89 Ca 0.68 -0.98 -0.02 0.00 -0.94 0.00 0.00 52.86 51.59 1xfq s ASN 89 Cb -0.06 0.09 -0.02 0.00 -2.00 0.00 0.00 41.25 39.27 1xfq s ASN 89 CO -0.01 -0.41 0.02 0.42 -2.94 0.00 0.00 177.10 174.18 1xfq s THR 90 N 2.24 0.13 -0.21 0.54 -4.23 0.06 -4.96 115.64 109.20 1xfq s THR 90 Ca 0.09 -1.06 0.02 0.00 -1.18 0.00 0.00 61.69 59.55 1xfq s THR 90 Cb -0.15 -0.63 0.03 0.00 1.34 0.00 0.00 72.50 73.10 1xfq s THR 90 CO -0.34 -0.59 -0.17 0.00 -0.54 0.00 0.00 174.62 172.99 1xfq s MET 91 N -2.10 2.72 -0.16 3.99 0.23 -1.25 -1.40 119.30 121.33 1xfq s MET 91 Ca -0.10 -1.01 0.01 0.00 -1.03 0.00 0.00 55.69 53.57 1xfq s MET 91 Cb -0.05 -2.68 0.01 0.00 -1.53 0.00 0.00 34.83 30.59 1xfq s MET 91 CO -0.03 -0.34 -0.20 0.12 -2.03 0.00 0.00 175.02 172.54 1xfq s PHE 92 N 1.23 2.74 -0.12 3.16 5.36 -0.48 -4.92 117.98 124.94 1xfq s PHE 92 Ca 0.00 -1.46 -0.17 0.00 -0.96 0.00 0.00 56.93 54.34 1xfq s PHE 92 Cb -0.15 -1.88 -0.04 0.00 -0.34 0.00 0.00 43.02 40.60 1xfq s PHE 92 CO -0.10 -0.70 0.43 -1.21 -1.46 0.00 0.00 175.22 172.18 1xfq s GLU 93 N 1.06 4.30 -0.21 10.12 2.02 -1.26 -0.53 118.70 134.21 1xfq s GLU 93 Ca -0.01 0.37 -0.05 0.00 0.02 0.00 0.00 54.97 55.30 1xfq s GLU 93 Cb -0.14 -3.42 -0.02 0.00 0.10 0.00 0.00 34.13 30.64 1xfq s GLU 93 CO -0.07 0.20 0.01 -0.47 0.02 0.00 0.00 175.26 174.94 1xfq s TYR 94 N 0.51 3.05 0.43 1.61 6.14 0.92 -4.97 117.35 125.04 1xfq s TYR 94 Ca 0.24 -0.45 -0.18 0.00 0.64 0.00 0.00 57.07 57.31 1xfq s TYR 94 Cb -0.15 -2.10 -0.10 0.00 0.42 0.00 0.00 41.96 40.04 1xfq s TYR 94 CO 0.09 -0.25 0.91 -0.08 0.64 0.00 0.00 175.55 176.86 1xfq s THR 95 N 1.06 4.50 -0.27 4.34 -1.32 -1.26 -2.89 115.64 119.79 1xfq s THR 95 Ca 0.02 1.28 -0.29 0.00 -1.21 0.00 0.00 61.69 61.49 1xfq s THR 95 Cb -0.14 -3.64 -0.01 0.00 -1.51 0.00 0.00 72.50 67.20 1xfq s THR 95 CO 0.02 -0.40 1.37 0.72 -2.21 0.00 0.00 174.62 174.12 1xfq s PHE 96 N -2.26 2.56 0.08 9.09 -0.12 -1.22 -4.90 117.98 121.21 1xfq s PHE 96 Ca 0.59 0.80 -0.15 0.00 -0.05 0.00 0.00 56.93 58.12 1xfq s PHE 96 Cb -0.09 -3.89 -0.12 0.00 -0.63 0.00 0.00 43.02 38.28 1xfq s PHE 96 CO 0.19 -2.02 1.35 -0.44 -0.05 0.00 0.00 175.22 174.25 1xfq h ASP 97 N 9.53 0.74 -3.23 1.98 5.19 -1.94 -3.45 116.42 125.23 1xfq h ASP 97 Ca -0.28 -0.54 -0.57 0.00 -0.62 0.00 0.00 57.03 55.01 1xfq h ASP 97 Cb 1.11 -0.21 -0.04 0.00 0.18 0.00 0.00 39.33 40.37 1xfq h ASP 97 CO 1.02 1.15 -0.19 -0.72 -3.12 0.00 0.00 179.24 177.38 1xfq s TYR 98 N -4.07 3.54 -0.37 4.55 -0.85 -1.26 -4.98 117.35 113.91 1xfq s TYR 98 Ca -0.12 0.85 0.07 0.00 -0.52 0.00 0.00 57.07 57.34 1xfq s TYR 98 Cb 0.08 -2.21 0.65 0.00 0.38 0.00 0.00 41.96 40.85 1xfq s TYR 98 CO 0.84 0.44 1.75 0.94 -1.52 0.00 0.00 175.55 178.00 1xfq n GLN 99 N 0.57 2.96 0.44 -3.49 7.27 -1.26 -4.46 117.38 119.41 1xfq n GLN 99 Ca -0.05 -2.74 -0.17 0.00 0.07 0.00 0.00 57.00 54.11 1xfq n GLN 99 Cb 0.52 -2.10 -0.08 0.00 2.41 0.00 0.00 30.24 30.99 1xfq n GLN 99 CO 0.00 0.00 0.00 1.98 0.07 0.00 0.00 177.06 179.11 1xfq h MET 100 N 1.85 -1.07 -3.38 3.69 4.05 -1.98 -3.46 114.93 114.62 1xfq h MET 100 Ca 0.37 0.07 -0.14 0.00 -0.28 0.00 0.00 59.70 59.72 1xfq h MET 100 Cb 2.38 0.24 -0.21 0.00 -0.80 0.00 0.00 31.60 33.22 1xfq h MET 100 CO 0.80 -0.71 -0.44 -0.08 0.23 0.00 0.00 176.91 176.71 1xfq s THR 101 N -5.39 0.07 -0.83 -0.77 -1.32 -1.26 -5.08 115.64 101.06 1xfq s THR 101 Ca -0.16 -0.57 -0.25 0.00 -1.21 0.00 0.00 61.69 59.50 1xfq s THR 101 Cb 0.02 -0.46 -0.16 0.00 -1.51 0.00 0.00 72.50 70.38 1xfq s THR 101 CO 0.48 -0.31 2.35 -2.65 -2.21 0.00 0.00 174.62 172.28 1xfq n PRO 102 N 1.57 0.46 -3.50 7.08 -0.02 -1.26 -4.88 135.00 134.45 1xfq n PRO 102 Ca -0.21 -0.91 -0.42 0.00 -2.02 0.00 0.00 63.50 59.93 1xfq n PRO 102 Cb 0.56 -3.56 -0.07 0.00 -0.02 0.00 0.00 33.50 30.41 1xfq n PRO 102 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 1xfq s THR 103 N 14.27 4.55 -0.40 3.45 2.01 -1.26 -4.96 115.64 133.30 1xfq s THR 103 Ca 0.93 -2.09 -0.05 0.00 0.31 0.00 0.00 61.69 60.79 1xfq s THR 103 Cb -0.16 -3.93 0.10 0.00 0.01 0.00 0.00 72.50 68.51 1xfq s THR 103 CO 0.12 -0.86 0.20 -0.75 -0.69 0.00 0.00 174.62 172.64 1xfq s LYS 104 N 0.90 2.22 0.28 4.92 2.20 -1.26 -3.37 119.74 125.63 1xfq s LYS 104 Ca 0.10 -1.67 0.07 0.00 -0.36 0.00 0.00 55.97 54.11 1xfq s LYS 104 Cb -0.22 -3.60 -0.03 0.00 -1.51 0.00 0.00 37.83 32.46 1xfq s LYS 104 CO -0.02 -1.00 0.22 0.14 -0.36 0.00 0.00 175.35 174.33 1xfq s VAL 105 N 1.23 4.13 -0.03 4.02 -7.23 -1.14 0.29 120.40 121.67 1xfq s VAL 105 Ca 0.05 -1.41 -0.00 0.00 -1.81 0.00 0.00 61.98 58.81 1xfq s VAL 105 Cb -0.23 -3.32 0.03 0.00 0.56 0.00 0.00 36.38 33.42 1xfq s VAL 105 CO -0.02 -0.29 0.03 -1.59 -0.31 0.00 0.00 175.10 172.91 1xfq s LYS 106 N -3.89 0.08 0.10 4.82 -2.85 0.94 -0.06 119.74 118.88 1xfq s LYS 106 Ca 0.35 0.20 -0.11 0.00 -1.00 0.00 0.00 55.97 55.41 1xfq s LYS 106 Cb -0.07 -0.41 -0.06 0.00 -2.06 0.00 0.00 37.83 35.23 1xfq s LYS 106 CO 0.25 -0.21 0.45 0.14 0.10 0.00 0.00 175.35 176.09 1xfq s VAL 107 N 1.37 5.02 -0.28 1.79 -7.23 0.31 -1.18 120.40 120.20 1xfq s VAL 107 Ca -0.05 0.58 -0.01 0.00 -1.81 0.00 0.00 61.98 60.69 1xfq s VAL 107 Cb -0.13 -3.68 0.09 0.00 0.56 0.00 0.00 36.38 33.22 1xfq s VAL 107 CO -0.03 0.28 0.07 -2.28 -0.31 0.00 0.00 175.10 172.84 1xfq s HIS 108 N -1.41 1.67 -0.24 2.82 5.04 0.47 -1.38 115.29 122.27 1xfq s HIS 108 Ca 0.34 -1.59 -0.09 0.00 -1.54 0.00 0.00 55.06 52.17 1xfq s HIS 108 Cb -0.14 -1.59 -0.04 0.00 0.04 0.00 0.00 32.58 30.84 1xfq s HIS 108 CO 0.18 -0.82 0.13 0.00 -2.34 0.00 0.00 174.74 171.89 1xfq s MET 109 N 1.63 3.94 -0.02 2.88 0.23 -0.49 -2.50 119.30 124.98 1xfq s MET 109 Ca 0.06 -0.34 0.01 0.00 -1.03 0.00 0.00 55.69 54.39 1xfq s MET 109 Cb -0.17 -3.47 0.02 0.00 -1.53 0.00 0.00 34.83 29.68 1xfq s MET 109 CO -0.20 -0.01 -0.01 -1.59 -2.03 0.00 0.00 175.02 171.19 1xfq s LYS 110 N 1.21 0.24 -0.15 3.16 -2.85 -0.62 -0.77 119.74 119.96 1xfq s LYS 110 Ca 0.06 0.03 -0.32 0.00 -1.00 0.00 0.00 55.97 54.74 1xfq s LYS 110 Cb -0.14 -0.36 -0.09 0.00 -2.06 0.00 0.00 37.83 35.17 1xfq s LYS 110 CO 0.05 -0.07 2.05 1.17 0.10 0.00 0.00 175.35 178.65 1xfq n LYS 111 N 3.75 2.06 -1.74 1.78 4.81 0.22 0.77 118.16 129.83 1xfq n LYS 111 Ca -0.22 0.68 -0.38 0.00 -0.87 0.00 0.00 58.31 57.52 1xfq n LYS 111 Cb 0.53 -2.86 0.05 0.00 0.02 0.00 0.00 35.03 32.77 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 8.86 1.49 0.85 3.14 0.00 0.19 -4.86 120.51 130.18 1xfq n ALA 112 Ca 0.27 0.10 0.08 0.00 0.00 0.00 0.00 53.44 53.89 1xfq n ALA 112 Cb 0.35 -2.35 0.43 0.00 0.00 0.00 0.00 19.45 17.88 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 -1.19 0.00 0.13 0.00 7.99 -1.26 -1.93 117.00 120.73 1xfq n LEU 113 Ca 0.12 0.17 0.12 0.00 -0.01 0.00 0.00 56.01 56.40 1xfq n LEU 113 Cb 0.45 -0.17 0.17 0.00 -0.11 0.00 0.00 43.42 43.77 1xfq n LEU 113 CO 0.52 -0.08 0.51 0.77 -1.51 0.00 0.00 177.39 177.60 1xfq h SER 114 N 0.00 0.00 0.00 -1.43 4.64 -1.91 -3.50 113.55 111.35 1xfq h SER 114 Ca 0.00 -0.05 0.00 0.00 -0.47 0.00 0.00 61.79 61.27 1xfq h SER 114 Cb 0.09 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.18 1xfq h SER 114 CO 0.00 0.02 0.00 0.61 -0.87 0.00 0.00 176.83 176.59 1xfq n GLY 115 N 1.22 1.17 2.74 -0.77 0.00 -0.81 -4.92 105.19 103.81 1xfq n GLY 115 Ca 0.03 -0.80 -0.42 0.00 0.00 0.00 0.00 46.02 44.83 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 0.00 5.12 -3.52 1.61 3.85 -1.26 -4.44 116.55 117.91 1xfq n ASP 116 Ca 0.00 -2.97 -0.15 0.00 -0.71 0.00 0.00 54.79 50.96 1xfq n ASP 116 Cb 0.00 -1.54 -0.05 0.00 -1.35 0.00 0.00 41.12 38.18 1xfq n ASP 116 CO 0.00 0.00 0.00 -0.94 -1.01 0.00 0.00 177.20 175.25 1xfq s SER 117 N 1.81 -0.55 -0.01 -1.12 1.04 -1.26 0.12 113.70 113.72 1xfq s SER 117 Ca 0.46 0.34 -0.00 0.00 0.48 0.00 0.00 55.95 57.22 1xfq s SER 117 Cb 0.13 0.53 0.01 0.00 0.10 0.00 0.00 66.02 66.79 1xfq s SER 117 CO -0.04 -0.73 0.03 -0.31 0.98 0.00 0.00 173.24 173.16 1xfq s TYR 118 N -2.25 -0.01 0.51 5.02 1.51 0.13 0.56 117.35 122.82 1xfq s TYR 118 Ca -0.06 0.09 -0.05 0.00 -1.01 0.00 0.00 57.07 56.04 1xfq s TYR 118 Cb -0.01 -0.09 -0.02 0.00 -0.11 0.00 0.00 41.96 41.73 1xfq s TYR 118 CO 0.00 -0.05 0.82 -1.58 -1.11 0.00 0.00 175.55 173.63 1xfq s TRP 119 N 0.46 3.47 -0.31 2.71 0.52 0.23 -1.33 118.94 124.69 1xfq s TRP 119 Ca -0.04 0.76 -0.02 0.00 0.02 0.00 0.00 56.10 56.82 1xfq s TRP 119 Cb -0.05 -2.42 0.12 0.00 -1.15 0.00 0.00 33.47 29.96 1xfq s TRP 119 CO -0.01 -0.43 0.16 0.08 0.02 0.00 0.00 176.95 176.77 1xfq s VAL 120 N -2.81 0.01 -0.00 4.03 1.01 0.20 -1.59 120.40 121.24 1xfq s VAL 120 Ca 0.49 -1.15 0.08 0.00 0.00 0.00 0.00 61.98 61.41 1xfq s VAL 120 Cb -0.10 -1.03 -0.02 0.00 0.00 0.00 0.00 36.38 35.22 1xfq s VAL 120 CO 0.45 -0.84 -0.25 0.72 0.00 0.00 0.00 175.10 175.18 1xfq s PHE 121 N 1.68 2.36 0.14 5.22 -0.71 -1.04 -1.86 117.98 123.77 1xfq s PHE 121 Ca 0.13 -0.41 0.09 0.00 -1.04 0.00 0.00 56.93 55.70 1xfq s PHE 121 Cb -0.19 -1.48 -0.04 0.00 -1.21 0.00 0.00 43.02 40.10 1xfq s PHE 121 CO -0.21 0.02 -0.22 0.54 -1.34 0.00 0.00 175.22 174.01 1xfq s VAL 122 N -0.68 1.92 -0.05 -2.49 0.11 -0.80 -0.39 120.40 118.03 1xfq s VAL 122 Ca 0.11 -1.75 -0.05 0.00 -2.93 0.00 0.00 61.98 57.36 1xfq s VAL 122 Cb -0.10 -1.79 0.01 0.00 -1.53 0.00 0.00 36.38 32.98 1xfq s VAL 122 CO 0.00 -0.11 0.13 -0.75 -3.33 0.00 0.00 175.10 171.04 1xfq s LYS 123 N -2.28 0.17 -0.11 1.54 2.47 -0.32 -4.77 119.74 116.45 1xfq s LYS 123 Ca 0.12 0.14 -0.04 0.00 -1.56 0.00 0.00 55.97 54.64 1xfq s LYS 123 Cb -0.09 0.08 -0.03 0.00 -1.46 0.00 0.00 37.83 36.33 1xfq s LYS 123 CO 0.06 -0.02 0.03 -0.98 0.16 0.00 0.00 175.35 174.60 1xfq s ARG 124 N -0.02 3.25 0.00 4.03 1.70 -1.26 -0.04 118.95 126.60 1xfq s ARG 124 Ca -0.01 -0.36 0.23 0.00 -0.47 0.00 0.00 55.73 55.13 1xfq s ARG 124 Cb -0.01 -2.93 0.19 0.00 -0.57 0.00 0.00 34.95 31.63 1xfq s ARG 124 CO 0.00 0.62 1.24 0.28 -1.08 0.00 0.00 175.30 176.37