#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xfq h ALA 27 N 0.00 0.53 -2.59 -1.18 0.00 -1.90 -3.43 119.26 110.69 1xfq h ALA 27 Ca 0.00 -0.64 -0.52 0.00 0.00 0.00 0.00 54.91 53.74 1xfq h ALA 27 Cb 0.00 -0.05 0.04 0.00 0.00 0.00 0.00 17.79 17.78 1xfq h ALA 27 CO 0.00 0.79 0.94 -0.06 0.00 0.00 0.00 179.25 180.92 1xfq s PHE 28 N -3.49 2.91 0.00 0.00 0.40 -1.21 -1.10 117.98 115.49 1xfq s PHE 28 Ca -0.05 0.49 0.00 0.00 -0.60 0.00 0.00 56.93 56.77 1xfq s PHE 28 Cb 0.10 -3.99 0.00 0.00 0.51 0.00 0.00 43.02 39.64 1xfq s PHE 28 CO 0.84 -3.75 0.00 0.41 0.70 0.00 0.00 175.22 173.42 1xfq n GLY 29 N 3.86 2.83 3.23 4.36 0.00 -1.26 -5.00 105.19 113.21 1xfq n GLY 29 Ca 0.15 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.79 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 -2.55 3.11 -0.02 4.61 0.00 -0.26 -0.06 121.76 126.60 1xfq s ALA 30 Ca 0.00 -2.00 0.06 0.00 0.00 0.00 0.00 51.96 50.02 1xfq s ALA 30 Cb 0.00 -2.37 -0.01 0.00 0.00 0.00 0.00 23.12 20.74 1xfq s ALA 30 CO 0.00 -1.50 -0.21 -1.50 0.00 0.00 0.00 175.76 172.55 1xfq s ILE 31 N 1.35 1.65 -0.18 0.00 -1.16 -0.07 -2.22 121.20 120.58 1xfq s ILE 31 Ca 0.01 -0.89 -0.03 0.00 -0.51 0.00 0.00 60.65 59.23 1xfq s ILE 31 Cb -0.21 -1.38 -0.02 0.00 0.61 0.00 0.00 42.46 41.46 1xfq s ILE 31 CO 0.01 0.47 -0.05 0.00 -2.81 0.00 0.00 174.94 172.56 1xfq s GLN 32 N -0.43 3.54 0.28 3.50 -2.07 -0.21 0.39 119.66 124.67 1xfq s GLN 32 Ca 0.07 -0.57 0.08 0.00 -1.82 0.00 0.00 55.36 53.12 1xfq s GLN 32 Cb -0.09 -2.92 -0.06 0.00 -1.09 0.00 0.00 33.01 28.86 1xfq s GLN 32 CO -0.00 0.09 -0.10 -0.48 -1.32 0.00 0.00 175.29 173.47 1xfq s LEU 33 N 0.75 2.57 0.60 2.60 0.05 -0.50 -1.44 118.68 123.31 1xfq s LEU 33 Ca -0.02 -1.14 -0.05 0.00 0.05 0.00 0.00 54.13 52.97 1xfq s LEU 33 Cb -0.15 -0.80 0.02 0.00 -2.05 0.00 0.00 46.19 43.21 1xfq s LEU 33 CO 0.02 -0.22 0.89 1.51 -0.55 0.00 0.00 176.35 178.00 1xfq s ASP 34 N -3.47 5.46 0.00 1.48 1.47 0.37 -0.04 116.67 121.93 1xfq s ASP 34 Ca 0.29 0.60 0.00 0.00 1.18 0.00 0.00 52.55 54.62 1xfq s ASP 34 Cb 0.01 -1.54 0.00 0.00 -0.34 0.00 0.00 42.92 41.05 1xfq s ASP 34 CO 0.13 -1.13 0.77 0.61 0.68 0.00 0.00 175.17 176.22 1xfq n GLY 35 N -2.59 1.63 0.00 2.12 0.00 -0.88 -2.71 105.19 102.76 1xfq n GLY 35 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.07 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 0.47 0.07 0.00 1.61 4.64 -1.26 -4.96 116.55 117.11 1xfq n ASP 36 Ca 0.00 -0.39 0.00 0.00 -1.38 0.00 0.00 54.79 53.02 1xfq n ASP 36 Cb 0.38 0.57 0.00 0.00 -1.04 0.00 0.00 41.12 41.04 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 0.57 1.00 3.74 0.27 0.00 -1.10 -5.08 105.19 104.59 1xfq n GLY 37 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 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 -2.00 5.37 -0.05 1.61 0.02 -1.26 -4.93 114.94 113.70 1xfq s ASN 38 Ca 0.00 -0.02 -0.26 0.00 -1.02 0.00 0.00 52.86 51.56 1xfq s ASN 38 Cb 0.00 -1.42 -0.03 0.00 0.02 0.00 0.00 41.25 39.82 1xfq s ASN 38 CO 0.00 0.21 0.80 -0.63 0.02 0.00 0.00 177.10 177.50 1xfq s ILE 39 N -1.28 4.97 -0.25 0.60 -1.09 -0.52 -0.48 121.20 123.15 1xfq s ILE 39 Ca 0.26 1.66 -0.14 0.00 -2.23 0.00 0.00 60.65 60.20 1xfq s ILE 39 Cb -0.12 -4.14 -0.15 0.00 -1.58 0.00 0.00 42.46 36.47 1xfq s ILE 39 CO 0.18 0.20 -0.16 -0.11 -1.23 0.00 0.00 174.94 173.81 1xfq n LEU 40 N 3.94 2.06 -3.58 2.97 7.94 -0.52 -3.93 117.00 125.89 1xfq n LEU 40 Ca 0.02 0.31 -0.01 0.00 -1.11 0.00 0.00 56.01 55.22 1xfq n LEU 40 Cb 0.51 -0.88 -0.05 0.00 0.53 0.00 0.00 43.42 43.53 1xfq n LEU 40 CO 0.49 0.55 0.40 -1.58 -1.11 0.00 0.00 177.39 176.14 1xfq s GLN 41 N -2.47 0.50 -0.19 1.96 2.00 -0.57 -4.85 119.66 116.03 1xfq s GLN 41 Ca -0.35 1.17 -0.20 0.00 -2.00 0.00 0.00 55.36 53.97 1xfq s GLN 41 Cb 0.12 0.61 -0.03 0.00 0.80 0.00 0.00 33.01 34.51 1xfq s GLN 41 CO 0.54 -0.16 0.60 -0.47 -0.50 0.00 0.00 175.29 175.31 1xfq s TYR 42 N 2.51 3.38 -0.40 1.67 6.14 -1.26 -1.05 117.35 128.34 1xfq s TYR 42 Ca -0.06 0.90 -0.28 0.00 0.64 0.00 0.00 57.07 58.28 1xfq s TYR 42 Cb -0.09 -2.77 0.02 0.00 0.42 0.00 0.00 41.96 39.55 1xfq s TYR 42 CO -0.18 -0.14 1.03 -0.80 0.64 0.00 0.00 175.55 176.09 1xfq s ASN 43 N 1.17 6.70 -0.07 4.32 0.01 -0.94 -5.01 114.94 121.12 1xfq s ASN 43 Ca 0.28 0.60 -0.02 0.00 -0.71 0.00 0.00 52.86 53.01 1xfq s ASN 43 Cb -0.16 -2.51 -0.03 0.00 0.41 0.00 0.00 41.25 38.96 1xfq s ASN 43 CO 0.10 -1.01 0.03 0.00 -1.51 0.00 0.00 177.10 174.71 1xfq s ALA 44 N 3.87 3.40 0.17 0.60 0.00 -1.26 -3.28 121.76 125.25 1xfq s ALA 44 Ca 0.43 -0.81 -0.32 0.00 0.00 0.00 0.00 51.96 51.26 1xfq s ALA 44 Cb -0.10 -1.54 -0.12 0.00 0.00 0.00 0.00 23.12 21.36 1xfq s ALA 44 CO 0.23 0.61 1.74 0.00 0.00 0.00 0.00 175.76 178.34 1xfq n ALA 45 N 1.91 2.33 -1.98 0.00 0.00 -1.26 -4.85 120.51 116.67 1xfq n ALA 45 Ca -0.18 0.38 -0.37 0.00 0.00 0.00 0.00 53.44 53.27 1xfq n ALA 45 Cb 0.54 -2.51 -0.03 0.00 0.00 0.00 0.00 19.45 17.44 1xfq n ALA 45 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 1xfq s GLU 46 N 1.65 2.55 0.00 0.00 2.02 -1.26 -4.21 118.70 119.45 1xfq s GLU 46 Ca 0.78 0.66 0.00 0.00 0.02 0.00 0.00 54.97 56.43 1xfq s GLU 46 Cb -0.54 -4.45 0.00 0.00 0.10 0.00 0.00 34.13 29.24 1xfq s GLU 46 CO 0.35 -2.85 0.00 0.41 0.02 0.00 0.00 175.26 173.19 1xfq n GLY 47 N 5.81 -2.10 2.88 -1.39 0.00 -1.26 -5.12 105.19 104.00 1xfq n GLY 47 Ca 0.24 0.77 -0.16 0.00 0.00 0.00 0.00 46.02 46.87 1xfq n GLY 47 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1xfq s ASP 48 N -4.00 0.78 0.16 1.61 1.01 -1.26 -4.98 116.67 109.99 1xfq s ASP 48 Ca 0.00 0.26 -0.06 0.00 0.71 0.00 0.00 52.55 53.45 1xfq s ASP 48 Cb 0.00 0.52 0.03 0.00 1.01 0.00 0.00 42.92 44.47 1xfq s ASP 48 CO 0.00 -0.27 1.45 0.40 0.21 0.00 0.00 175.17 176.96 1xfq h ILE 49 N 6.31 1.31 -6.56 0.77 2.04 -2.00 -3.49 117.51 115.90 1xfq h ILE 49 Ca -0.15 -1.84 -0.43 0.00 1.00 0.00 0.00 64.86 63.45 1xfq h ILE 49 Cb 1.13 1.79 0.00 0.00 -0.74 0.00 0.00 36.82 39.00 1xfq h ILE 49 CO 0.19 0.58 -0.94 1.07 0.00 0.00 0.00 178.15 179.05 1xfq n THR 50 N -3.95 -4.34 0.00 -0.27 5.66 -1.26 -4.93 114.28 105.19 1xfq n THR 50 Ca -0.04 -0.10 0.00 0.00 -3.05 0.00 0.00 64.05 60.86 1xfq n THR 50 Cb 0.64 -3.50 0.00 0.00 -1.55 0.00 0.00 70.33 65.91 1xfq n THR 50 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1xfq n GLY 51 N -1.69 3.88 3.48 1.09 0.00 -1.26 -5.02 105.19 105.67 1xfq n GLY 51 Ca -0.26 -1.17 -0.43 0.00 0.00 0.00 0.00 46.02 44.15 1xfq n GLY 51 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1xfq s ARG 52 N -2.61 3.67 0.01 1.61 1.70 -1.26 -5.00 118.95 117.07 1xfq s ARG 52 Ca 0.00 -1.74 -0.30 0.00 -0.47 0.00 0.00 55.73 53.22 1xfq s ARG 52 Cb 0.00 -5.05 -0.04 0.00 -0.57 0.00 0.00 34.95 29.29 1xfq s ARG 52 CO 0.00 -1.88 1.12 0.34 -1.08 0.00 0.00 175.30 173.80 1xfq s ASP 53 N 3.84 7.18 0.00 -2.89 -1.08 -1.26 -4.91 116.67 117.55 1xfq s ASP 53 Ca 0.37 1.84 0.00 0.00 -0.52 0.00 0.00 52.55 54.24 1xfq s ASP 53 Cb -0.03 -2.57 0.00 0.00 -1.46 0.00 0.00 42.92 38.86 1xfq s ASP 53 CO -0.08 -0.42 1.46 -0.81 0.52 0.00 0.00 175.17 175.85 1xfq n PRO 54 N 4.19 0.76 -2.62 4.34 -0.04 -1.26 -4.82 135.00 135.54 1xfq n PRO 54 Ca 0.08 0.00 -0.41 0.00 -0.04 0.00 0.00 63.50 63.13 1xfq n PRO 54 Cb 0.48 -1.12 -0.03 0.00 -0.04 0.00 0.00 33.50 32.79 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 0.47 3.20 0.00 0.54 1.02 -1.26 -4.75 119.74 118.95 1xfq s LYS 55 Ca 0.00 -0.43 0.19 0.00 0.02 0.00 0.00 55.97 55.75 1xfq s LYS 55 Cb 0.00 -4.26 0.37 0.00 -0.52 0.00 0.00 37.83 33.42 1xfq s LYS 55 CO 0.00 -2.08 1.30 1.04 -0.92 0.00 0.00 175.35 174.70 1xfq n GLN 56 N 8.96 2.31 -0.61 1.68 6.02 -1.26 -4.46 117.38 130.02 1xfq n GLN 56 Ca 0.03 -2.11 -0.09 0.00 -0.01 0.00 0.00 57.00 54.81 1xfq n GLN 56 Cb 0.48 -1.43 0.04 0.00 1.02 0.00 0.00 30.24 30.35 1xfq n GLN 56 CO 0.00 0.00 0.00 1.55 -1.01 0.00 0.00 177.06 177.60 1xfq n VAL 57 N 1.20 2.19 -3.65 5.09 3.14 -1.26 -4.79 118.33 120.26 1xfq n VAL 57 Ca 0.16 -0.99 -0.16 0.00 -2.96 0.00 0.00 64.34 60.39 1xfq n VAL 57 Cb 0.53 -1.18 -0.07 0.00 -1.06 0.00 0.00 33.84 32.05 1xfq n VAL 57 CO 0.00 0.00 0.00 -0.51 -6.46 0.00 0.00 176.83 169.86 1xfq s ILE 58 N -1.30 0.03 -0.21 1.55 1.10 -1.26 -4.87 121.20 116.23 1xfq s ILE 58 Ca 0.19 -0.24 0.00 0.00 -0.51 0.00 0.00 60.65 60.09 1xfq s ILE 58 Cb 0.15 -0.80 0.00 0.00 0.15 0.00 0.00 42.46 41.97 1xfq s ILE 58 CO 0.01 -0.13 0.00 0.61 -2.11 0.00 0.00 174.94 173.32 1xfq n GLY 59 N 1.15 0.55 3.44 1.50 0.00 -1.26 -4.97 105.19 105.60 1xfq n GLY 59 Ca -0.20 -0.73 -0.44 0.00 0.00 0.00 0.00 46.02 44.65 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 -1.76 3.38 -0.34 1.61 2.47 -1.25 -4.92 119.74 118.93 1xfq s LYS 60 Ca 0.00 -1.45 -0.00 0.00 -1.56 0.00 0.00 55.97 52.96 1xfq s LYS 60 Cb 0.00 -4.62 0.11 0.00 -1.46 0.00 0.00 37.83 31.87 1xfq s LYS 60 CO 0.00 -1.75 0.15 1.21 0.16 0.00 0.00 175.35 175.12 1xfq s ASN 61 N 3.61 3.75 -0.28 1.43 3.84 -1.26 -1.43 114.94 124.59 1xfq s ASN 61 Ca 0.26 -1.90 -0.21 0.00 0.21 0.00 0.00 52.86 51.23 1xfq s ASN 61 Cb -0.11 -0.78 0.11 0.00 -0.55 0.00 0.00 41.25 39.92 1xfq s ASN 61 CO -0.02 -0.37 0.90 0.12 -2.79 0.00 0.00 177.10 174.95 1xfq s PHE 62 N 1.31 -0.66 -0.05 0.43 5.36 -1.26 -5.04 117.98 118.07 1xfq s PHE 62 Ca 0.13 1.46 -0.00 0.00 -0.96 0.00 0.00 56.93 57.56 1xfq s PHE 62 Cb -0.20 0.39 0.05 0.00 -0.34 0.00 0.00 43.02 42.92 1xfq s PHE 62 CO -0.17 -0.32 1.73 1.19 -1.46 0.00 0.00 175.22 176.19 1xfq n PHE 63 N 3.01 0.29 -3.71 10.12 3.72 -1.26 -4.74 117.46 124.89 1xfq n PHE 63 Ca -0.15 -1.02 -0.03 0.00 -0.05 0.00 0.00 57.45 56.20 1xfq n PHE 63 Cb 0.57 -0.50 -0.01 0.00 -0.94 0.00 0.00 39.48 38.59 1xfq n PHE 63 CO 0.00 0.00 0.00 0.21 -0.05 0.00 0.00 176.76 176.92 1xfq s LYS 64 N -0.33 1.04 -0.62 -1.08 2.47 -1.26 -5.05 119.74 114.91 1xfq s LYS 64 Ca 0.06 -0.56 -0.02 0.00 -1.56 0.00 0.00 55.97 53.88 1xfq s LYS 64 Cb 0.04 0.37 0.00 0.00 -1.46 0.00 0.00 37.83 36.78 1xfq s LYS 64 CO 0.00 -0.48 0.62 -3.47 0.16 0.00 0.00 175.35 172.18 1xfq n ASP 65 N -0.45 -7.25 -0.04 1.43 2.03 -1.26 -4.99 116.55 106.01 1xfq n ASP 65 Ca -0.07 0.03 -0.05 0.00 0.52 0.00 0.00 54.79 55.22 1xfq n ASP 65 Cb 0.61 -4.90 -0.04 0.00 -0.72 0.00 0.00 41.12 36.07 1xfq n ASP 65 CO 0.00 0.00 0.00 1.33 -1.92 0.00 0.00 177.20 176.61 1xfq n VAL 66 N -1.46 0.45 -3.88 5.18 0.24 -1.26 -4.95 118.33 112.65 1xfq n VAL 66 Ca 0.02 -0.18 -0.36 0.00 -2.04 0.00 0.00 64.34 61.79 1xfq n VAL 66 Cb 0.49 -0.78 -0.14 0.00 -1.47 0.00 0.00 33.84 31.94 1xfq n VAL 66 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1xfq s ALA 67 N -2.16 2.86 0.15 2.33 0.00 -1.26 -5.01 121.76 118.67 1xfq s ALA 67 Ca -0.10 -1.41 -0.18 0.00 0.00 0.00 0.00 51.96 50.27 1xfq s ALA 67 Cb 0.03 -1.87 0.04 0.00 0.00 0.00 0.00 23.12 21.32 1xfq s ALA 67 CO 0.18 -0.79 1.69 -1.35 0.00 0.00 0.00 175.76 175.50 1xfq h PRO 68 N 8.11 0.02 0.00 0.00 0.11 -1.97 -3.47 132.00 134.81 1xfq h PRO 68 Ca -0.34 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.77 1xfq h PRO 68 Cb 1.12 -0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.23 1xfq h PRO 68 CO 0.59 0.01 0.00 0.00 -0.21 0.00 0.00 178.00 178.39 1xfq s THR 70 N -2.08 3.31 -0.03 0.00 2.01 -1.26 -4.51 115.64 113.09 1xfq s THR 70 Ca 0.00 0.47 -0.02 0.00 0.31 0.00 0.00 61.69 62.44 1xfq s THR 70 Cb 0.00 -3.30 0.01 0.00 0.01 0.00 0.00 72.50 69.22 1xfq s THR 70 CO 0.00 -0.03 0.05 -0.67 -0.69 0.00 0.00 174.62 173.28 1xfq n ASP 71 N 6.91 -5.41 -3.52 3.53 2.03 -1.26 -5.06 116.55 113.77 1xfq n ASP 71 Ca 0.18 1.17 -0.26 0.00 0.52 0.00 0.00 54.79 56.40 1xfq n ASP 71 Cb 0.42 -3.88 -0.14 0.00 -0.72 0.00 0.00 41.12 36.79 1xfq n ASP 71 CO 0.00 0.00 0.00 -0.55 -1.92 0.00 0.00 177.20 174.73 1xfq s SER 72 N -0.42 2.94 -0.52 1.67 0.15 -1.26 -5.03 113.70 111.23 1xfq s SER 72 Ca -0.06 -1.05 -0.06 0.00 0.70 0.00 0.00 55.95 55.48 1xfq s SER 72 Cb 0.00 -0.14 -0.14 0.00 -1.71 0.00 0.00 66.02 64.03 1xfq s SER 72 CO 0.15 -0.41 2.63 -2.65 1.20 0.00 0.00 173.24 174.16 1xfq n PRO 73 N 5.27 2.01 0.00 5.44 -0.02 -1.26 -4.33 135.00 142.10 1xfq n PRO 73 Ca -0.05 -1.17 0.13 0.00 -2.02 0.00 0.00 63.50 60.39 1xfq n PRO 73 Cb 0.44 -2.18 0.48 0.00 -0.02 0.00 0.00 33.50 32.22 1xfq n PRO 73 CO 0.00 0.00 0.00 -1.91 1.98 0.00 0.00 175.50 175.57 1xfq n GLU 74 N 3.22 0.51 -2.62 -0.52 4.07 -1.26 -4.71 120.64 119.34 1xfq n GLU 74 Ca 0.43 -0.23 -0.42 0.00 -0.06 0.00 0.00 57.16 56.88 1xfq n GLU 74 Cb 0.45 -1.50 -0.03 0.00 -0.06 0.00 0.00 31.44 30.30 1xfq n GLU 74 CO 0.00 0.00 0.00 -0.06 -0.06 0.00 0.00 177.13 177.01 1xfq s PHE 75 N -2.64 2.43 0.00 4.31 0.08 -1.26 -4.93 117.98 115.97 1xfq s PHE 75 Ca 0.23 -0.02 -0.02 0.00 0.12 0.00 0.00 56.93 57.24 1xfq s PHE 75 Cb 0.19 -4.52 -0.01 0.00 -0.57 0.00 0.00 43.02 38.11 1xfq s PHE 75 CO 0.54 -1.87 0.92 1.88 -0.10 0.00 0.00 175.22 176.58 1xfq h TYR 76 N 9.82 -0.06 -0.54 0.36 0.05 -1.99 -3.20 116.97 121.39 1xfq h TYR 76 Ca -0.27 -0.00 -0.36 0.00 0.05 0.00 0.00 58.73 58.14 1xfq h TYR 76 Cb 1.06 0.02 -0.16 0.00 1.01 0.00 0.00 36.73 38.66 1xfq h TYR 76 CO 1.07 -0.04 0.47 0.41 -1.05 0.00 0.00 178.16 179.03 1xfq n GLY 77 N -0.70 4.28 3.29 3.88 0.00 -1.26 -4.82 105.19 109.87 1xfq n GLY 77 Ca -0.01 -1.22 -0.08 0.00 0.00 0.00 0.00 46.02 44.71 1xfq n GLY 77 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1xfq n LYS 78 N 0.15 -1.41 -0.30 1.61 4.81 -1.21 -4.52 118.16 117.29 1xfq n LYS 78 Ca 0.34 1.27 0.21 0.00 -0.87 0.00 0.00 58.31 59.26 1xfq n LYS 78 Cb 0.62 -4.64 0.50 0.00 0.02 0.00 0.00 35.03 31.53 1xfq n LYS 78 CO 0.00 0.00 0.00 0.35 1.17 0.00 0.00 177.40 178.92 1xfq h PHE 79 N 0.26 0.65 0.00 5.64 3.04 -1.88 0.13 116.94 124.78 1xfq h PHE 79 Ca -0.21 0.02 -0.07 0.00 3.98 0.00 0.00 57.97 61.70 1xfq h PHE 79 Cb 1.13 -0.19 -0.01 0.00 2.56 0.00 0.00 35.95 39.44 1xfq h PHE 79 CO 0.21 0.10 -0.31 -0.22 -2.02 0.00 0.00 178.31 176.07 1xfq h LYS 80 N 0.43 0.00 0.04 1.11 3.64 -1.97 -1.79 116.57 118.03 1xfq h LYS 80 Ca 0.56 0.00 -0.25 0.00 -1.27 0.00 0.00 60.65 59.69 1xfq h LYS 80 Cb 1.36 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 33.16 1xfq h LYS 80 CO -0.26 0.31 -1.22 1.49 -2.27 0.00 0.00 179.45 177.50 1xfq h GLU 81 N 0.00 0.07 -0.64 1.90 4.57 -1.06 -2.66 114.58 116.76 1xfq h GLU 81 Ca -0.00 -0.13 -0.06 0.00 -1.18 0.00 0.00 59.36 57.99 1xfq h GLU 81 Cb 0.86 0.05 -0.03 0.00 -0.16 0.00 0.00 28.75 29.47 1xfq h GLU 81 CO 0.04 0.97 0.18 0.78 -1.18 0.00 0.00 179.01 179.80 1xfq h GLY 82 N 2.69 1.09 0.75 1.92 0.00 -1.02 0.12 103.07 108.62 1xfq h GLY 82 Ca -0.10 -0.66 -0.04 0.00 0.00 0.00 0.00 47.33 46.53 1xfq h GLY 82 CO 0.14 0.62 -0.05 -2.08 0.00 0.00 0.00 176.54 175.17 1xfq h VAL 83 N 0.93 1.30 -0.02 4.60 2.07 -1.40 -1.93 116.25 121.80 1xfq h VAL 83 Ca 0.20 -1.04 -0.17 0.00 0.82 0.00 0.00 66.70 66.52 1xfq h VAL 83 Cb 0.33 1.68 -0.01 0.00 -1.52 0.00 0.00 31.29 31.76 1xfq h VAL 83 CO -0.00 0.30 -0.74 0.00 0.02 0.00 0.00 177.57 177.15 1xfq h ALA 84 N 0.69 0.71 -0.16 1.67 0.00 -1.34 -1.48 119.26 119.36 1xfq h ALA 84 Ca 0.04 -0.64 -0.09 0.00 0.00 0.00 0.00 54.91 54.22 1xfq h ALA 84 Cb 0.49 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 1xfq h ALA 84 CO 0.02 0.84 -0.29 0.66 0.00 0.00 0.00 179.25 180.48 1xfq h SER 85 N 0.11 0.30 0.00 0.00 4.64 -0.81 -3.47 113.55 114.32 1xfq h SER 85 Ca -0.02 -0.10 0.00 0.00 -0.47 0.00 0.00 61.79 61.20 1xfq h SER 85 Cb 1.30 -0.08 0.00 0.00 -0.31 0.00 0.00 62.40 63.31 1xfq h SER 85 CO 0.11 0.59 0.00 0.61 -0.87 0.00 0.00 176.83 177.27 1xfq n GLY 86 N -0.42 1.04 2.67 -0.77 0.00 -0.56 -4.97 105.19 102.19 1xfq n GLY 86 Ca -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 45.96 1xfq n GLY 86 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1xfq n ASN 87 N 0.00 -1.46 -4.55 1.61 0.23 -0.87 -5.02 115.26 105.20 1xfq n ASN 87 Ca 0.00 -1.93 -0.13 0.00 -0.53 0.00 0.00 54.58 51.98 1xfq n ASN 87 Cb 0.00 0.82 -0.09 0.00 -2.08 0.00 0.00 39.78 38.43 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 1.53 1.52 -3.49 -4.53 0.00 -0.78 -4.77 117.00 106.49 1xfq n LEU 88 Ca 0.02 -1.63 -0.24 0.00 0.00 0.00 0.00 56.01 54.17 1xfq n LEU 88 Cb 0.70 -1.61 -0.13 0.00 0.00 0.00 0.00 43.42 42.38 1xfq n LEU 88 CO -0.12 -2.77 -0.26 0.21 0.00 0.00 0.00 177.39 174.45 1xfq s ASN 89 N 9.84 2.58 0.06 1.96 2.47 -1.24 0.34 114.94 130.95 1xfq s ASN 89 Ca 0.92 -0.95 -0.15 0.00 0.42 0.00 0.00 52.86 53.10 1xfq s ASN 89 Cb -0.15 0.04 0.02 0.00 -1.45 0.00 0.00 41.25 39.71 1xfq s ASN 89 CO 0.12 -0.41 0.33 0.28 -3.72 0.00 0.00 177.10 173.71 1xfq s THR 90 N 2.22 0.08 -0.12 -5.21 -1.32 0.39 -4.96 115.64 106.72 1xfq s THR 90 Ca 0.08 -0.66 -0.02 0.00 -1.21 0.00 0.00 61.69 59.89 1xfq s THR 90 Cb -0.15 -1.00 0.04 0.00 -1.51 0.00 0.00 72.50 69.88 1xfq s THR 90 CO -0.31 -0.36 0.00 0.00 -2.21 0.00 0.00 174.62 171.74 1xfq s MET 91 N -2.78 0.73 -0.05 7.08 0.23 -1.24 -1.12 119.30 122.15 1xfq s MET 91 Ca -0.03 -0.11 -0.03 0.00 -1.03 0.00 0.00 55.69 54.48 1xfq s MET 91 Cb -0.00 -1.42 0.02 0.00 -1.53 0.00 0.00 34.83 31.90 1xfq s MET 91 CO -0.05 -0.41 0.12 -0.59 -2.03 0.00 0.00 175.02 172.06 1xfq s PHE 92 N 1.90 -0.13 -0.30 3.16 -0.71 -0.87 -4.96 117.98 116.08 1xfq s PHE 92 Ca 0.03 0.34 -0.11 0.00 -1.04 0.00 0.00 56.93 56.15 1xfq s PHE 92 Cb -0.14 -0.00 -0.04 0.00 -1.21 0.00 0.00 43.02 41.63 1xfq s PHE 92 CO -0.06 -0.09 0.20 -1.83 -1.34 0.00 0.00 175.22 172.10 1xfq s GLU 93 N 0.39 3.80 -0.44 1.99 -1.05 -1.26 -0.32 118.70 121.82 1xfq s GLU 93 Ca -0.03 -0.42 -0.08 0.00 -0.15 0.00 0.00 54.97 54.29 1xfq s GLU 93 Cb -0.04 -3.70 0.10 0.00 -0.44 0.00 0.00 34.13 30.06 1xfq s GLU 93 CO -0.02 -0.26 0.29 -0.47 0.95 0.00 0.00 175.26 175.75 1xfq s TYR 94 N 1.74 3.43 0.24 4.83 6.14 -0.19 -4.93 117.35 128.61 1xfq s TYR 94 Ca 0.07 -1.89 -0.24 0.00 0.64 0.00 0.00 57.07 55.65 1xfq s TYR 94 Cb -0.16 -3.26 -0.09 0.00 0.42 0.00 0.00 41.96 38.87 1xfq s TYR 94 CO 0.11 -0.95 0.83 -0.08 0.64 0.00 0.00 175.55 176.10 1xfq s THR 95 N 1.33 4.35 -0.46 4.34 -1.32 -1.26 -3.01 115.64 119.61 1xfq s THR 95 Ca 0.05 1.66 -0.16 0.00 -1.21 0.00 0.00 61.69 62.02 1xfq s THR 95 Cb -0.25 -4.04 0.05 0.00 -1.51 0.00 0.00 72.50 66.75 1xfq s THR 95 CO -0.01 0.32 0.43 -0.36 -2.21 0.00 0.00 174.62 172.79 1xfq s PHE 96 N -1.40 3.19 0.57 9.09 0.08 0.41 -4.92 117.98 125.00 1xfq s PHE 96 Ca 0.43 -0.67 0.26 0.00 0.12 0.00 0.00 56.93 57.07 1xfq s PHE 96 Cb -0.20 -3.07 1.59 0.00 -0.57 0.00 0.00 43.02 40.77 1xfq s PHE 96 CO 0.25 -0.78 2.14 0.38 -0.10 0.00 0.00 175.22 177.10 1xfq h ASP 97 N 8.77 0.00 0.00 1.36 3.04 -1.86 0.30 116.42 128.03 1xfq h ASP 97 Ca -0.28 0.00 0.00 0.00 -3.24 0.00 0.00 57.03 53.51 1xfq h ASP 97 Cb 1.11 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 39.40 1xfq h ASP 97 CO 0.85 0.00 0.00 0.00 -2.04 0.00 0.00 179.24 178.05 1xfq n TYR 98 N -4.04 0.00 0.12 4.15 -0.00 -1.26 -4.03 117.16 112.10 1xfq n TYR 98 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.90 57.90 1xfq n TYR 98 Cb 0.24 0.00 0.00 0.00 -0.00 0.00 0.00 39.34 39.58 1xfq n TYR 98 CO 0.00 0.00 0.00 1.04 -0.00 0.00 0.00 176.86 177.90 1xfq n GLN 99 N 0.00 0.00 0.00 2.98 6.02 -1.26 -5.05 117.38 120.07 1xfq n GLN 99 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.99 1xfq n GLN 99 Cb 0.00 0.00 0.00 0.00 1.02 0.00 0.00 30.24 31.26 1xfq n GLN 99 CO 0.00 0.00 0.00 -1.33 -1.01 0.00 0.00 177.06 174.72 1xfq n MET 100 N -2.99 0.00 -4.25 -1.09 2.81 -1.26 -5.04 117.12 105.30 1xfq n MET 100 Ca 0.00 0.00 -0.34 0.00 -1.81 0.00 0.00 57.70 55.55 1xfq n MET 100 Cb 0.00 -0.33 -0.08 0.00 -0.71 0.00 0.00 33.22 32.09 1xfq n MET 100 CO 0.00 0.00 0.00 -0.08 1.51 0.00 0.00 175.97 177.40 1xfq s THR 101 N -0.92 4.49 -0.15 2.03 -1.32 -1.26 -5.07 115.64 113.43 1xfq s THR 101 Ca 0.00 -0.30 -0.29 0.00 -1.21 0.00 0.00 61.69 59.89 1xfq s THR 101 Cb 0.00 -2.95 -0.03 0.00 -1.51 0.00 0.00 72.50 68.01 1xfq s THR 101 CO 0.00 0.51 1.45 -2.16 -2.21 0.00 0.00 174.62 172.21 1xfq s PRO 102 N -1.19 4.12 -0.70 7.08 0.04 -1.26 -4.49 135.00 138.60 1xfq s PRO 102 Ca 0.17 1.80 -0.21 0.00 0.04 0.00 0.00 61.00 62.79 1xfq s PRO 102 Cb -0.12 -3.89 0.08 0.00 0.04 0.00 0.00 34.50 30.62 1xfq s PRO 102 CO 0.06 -0.88 0.96 0.99 0.04 0.00 0.00 177.00 178.17 1xfq s THR 103 N 4.02 4.45 -0.18 1.26 2.01 0.11 -4.84 115.64 122.48 1xfq s THR 103 Ca 0.64 -0.65 -0.17 0.00 0.31 0.00 0.00 61.69 61.82 1xfq s THR 103 Cb -0.26 -4.68 -0.04 0.00 0.01 0.00 0.00 72.50 67.54 1xfq s THR 103 CO 0.22 -1.43 0.43 -0.75 -0.69 0.00 0.00 174.62 172.41 1xfq s LYS 104 N 3.66 4.23 0.24 4.92 2.36 -1.26 -0.44 119.74 133.44 1xfq s LYS 104 Ca 0.23 0.29 0.08 0.00 -2.55 0.00 0.00 55.97 54.02 1xfq s LYS 104 Cb -0.16 -3.50 -0.04 0.00 -1.05 0.00 0.00 37.83 33.08 1xfq s LYS 104 CO 0.06 0.02 0.06 0.14 1.55 0.00 0.00 175.35 177.18 1xfq s VAL 105 N 1.11 3.83 -0.11 4.02 -7.23 -1.17 -0.66 120.40 120.20 1xfq s VAL 105 Ca 0.21 -1.64 -0.01 0.00 -1.81 0.00 0.00 61.98 58.74 1xfq s VAL 105 Cb -0.15 -3.02 0.03 0.00 0.56 0.00 0.00 36.38 33.80 1xfq s VAL 105 CO 0.08 -0.30 -0.03 -0.75 -0.31 0.00 0.00 175.10 173.79 1xfq s LYS 106 N -3.55 1.05 -0.50 4.82 2.20 -0.01 -1.03 119.74 122.73 1xfq s LYS 106 Ca 0.31 -0.14 -0.18 0.00 -0.36 0.00 0.00 55.97 55.59 1xfq s LYS 106 Cb -0.08 -1.42 0.07 0.00 -1.51 0.00 0.00 37.83 34.89 1xfq s LYS 106 CO 0.21 -0.33 0.57 0.08 -0.36 0.00 0.00 175.35 175.52 1xfq s VAL 107 N 1.82 4.97 -0.44 4.02 1.01 0.57 -1.90 120.40 130.45 1xfq s VAL 107 Ca 0.04 -0.69 -0.09 0.00 0.00 0.00 0.00 61.98 61.24 1xfq s VAL 107 Cb -0.13 -4.27 0.10 0.00 0.00 0.00 0.00 36.38 32.08 1xfq s VAL 107 CO -0.07 -0.77 0.30 -2.28 0.00 0.00 0.00 175.10 172.28 1xfq s HIS 108 N 2.36 3.39 -0.09 5.22 2.46 0.10 -2.05 115.29 126.69 1xfq s HIS 108 Ca 0.12 -1.75 -0.00 0.00 0.47 0.00 0.00 55.06 53.90 1xfq s HIS 108 Cb -0.21 -3.24 -0.03 0.00 -0.13 0.00 0.00 32.58 28.97 1xfq s HIS 108 CO 0.10 -0.93 -0.06 -1.64 -2.47 0.00 0.00 174.74 169.74 1xfq s MET 109 N 1.38 2.94 -0.06 2.88 -1.94 -0.28 0.58 119.30 124.80 1xfq s MET 109 Ca 0.05 -0.54 -0.04 0.00 -1.71 0.00 0.00 55.69 53.44 1xfq s MET 109 Cb -0.25 -2.66 0.03 0.00 2.01 0.00 0.00 34.83 33.96 1xfq s MET 109 CO 0.00 0.58 0.16 -1.59 -0.01 0.00 0.00 175.02 174.16 1xfq s LYS 110 N -0.58 0.14 -0.15 2.03 -2.85 -1.01 -0.47 119.74 116.86 1xfq s LYS 110 Ca 0.09 0.30 -0.33 0.00 -1.00 0.00 0.00 55.97 55.03 1xfq s LYS 110 Cb -0.12 -0.03 -0.10 0.00 -2.06 0.00 0.00 37.83 35.52 1xfq s LYS 110 CO 0.02 -0.09 2.01 1.17 0.10 0.00 0.00 175.35 178.56 1xfq n LYS 111 N 3.57 2.03 -1.64 1.78 4.81 0.15 0.62 118.16 129.48 1xfq n LYS 111 Ca -0.19 0.69 -0.37 0.00 -0.87 0.00 0.00 58.31 57.57 1xfq n LYS 111 Cb 0.56 -2.77 0.07 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 n ALA 112 N 8.29 0.73 0.21 3.14 0.00 0.11 -4.84 120.51 128.15 1xfq n ALA 112 Ca 0.27 -0.03 0.11 0.00 0.00 0.00 0.00 53.44 53.78 1xfq n ALA 112 Cb 0.33 -2.25 0.53 0.00 0.00 0.00 0.00 19.45 18.06 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 -1.65 0.55 0.17 0.00 4.32 -1.26 0.26 117.00 119.39 1xfq n LEU 113 Ca 0.15 0.72 0.05 0.00 -0.02 0.00 0.00 56.01 56.92 1xfq n LEU 113 Cb 0.48 -0.75 0.21 0.00 -1.62 0.00 0.00 43.42 41.74 1xfq n LEU 113 CO 0.48 -0.83 0.62 -1.28 -1.22 0.00 0.00 177.39 175.16 1xfq h SER 114 N 0.00 0.00 0.00 -1.43 0.87 -1.89 -3.47 113.55 107.63 1xfq h SER 114 Ca 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 1xfq h SER 114 Cb 0.09 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.05 1xfq h SER 114 CO 0.00 0.38 0.00 0.61 -0.53 0.00 0.00 176.83 177.29 1xfq n GLY 115 N 0.73 2.00 1.56 5.77 0.00 0.14 -4.77 105.19 110.61 1xfq n GLY 115 Ca 0.01 -0.35 -0.09 0.00 0.00 0.00 0.00 46.02 45.59 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 2.04 4.43 -3.54 1.61 5.68 -1.26 -4.75 116.55 120.76 1xfq n ASP 116 Ca 0.00 -2.67 -0.07 0.00 -0.50 0.00 0.00 54.79 51.55 1xfq n ASP 116 Cb 0.00 -0.80 -0.02 0.00 -1.14 0.00 0.00 41.12 39.15 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 0.45 -0.29 -0.00 -1.12 1.04 -1.26 -2.07 113.70 110.44 1xfq s SER 117 Ca 0.20 0.02 -0.02 0.00 0.48 0.00 0.00 55.95 56.63 1xfq s SER 117 Cb 0.16 0.30 -0.01 0.00 0.10 0.00 0.00 66.02 66.58 1xfq s SER 117 CO 0.02 -0.48 0.03 -0.31 0.98 0.00 0.00 173.24 173.49 1xfq s TYR 118 N -2.77 0.08 0.47 5.02 1.51 0.94 0.06 117.35 122.67 1xfq s TYR 118 Ca 0.06 -0.16 0.01 0.00 -1.01 0.00 0.00 57.07 55.96 1xfq s TYR 118 Cb -0.01 -0.07 0.00 0.00 -0.11 0.00 0.00 41.96 41.77 1xfq s TYR 118 CO -0.07 -0.13 0.69 -1.58 -1.11 0.00 0.00 175.55 173.36 1xfq s TRP 119 N -0.75 3.14 -0.25 2.71 0.52 0.20 -1.41 118.94 123.11 1xfq s TRP 119 Ca -0.08 0.18 -0.03 0.00 0.02 0.00 0.00 56.10 56.19 1xfq s TRP 119 Cb -0.05 -2.41 0.08 0.00 -1.15 0.00 0.00 33.47 29.94 1xfq s TRP 119 CO -0.00 -0.47 0.08 0.08 0.02 0.00 0.00 176.95 176.66 1xfq s VAL 120 N -2.60 0.37 -0.42 4.03 1.01 0.16 -2.40 120.40 120.55 1xfq s VAL 120 Ca 0.50 -0.78 -0.09 0.00 0.00 0.00 0.00 61.98 61.61 1xfq s VAL 120 Cb -0.10 -1.13 0.08 0.00 0.00 0.00 0.00 36.38 35.23 1xfq s VAL 120 CO 0.38 -0.49 0.26 -0.36 0.00 0.00 0.00 175.10 174.90 1xfq s PHE 121 N 1.90 3.34 -0.13 5.22 0.40 0.20 -0.89 117.98 128.02 1xfq s PHE 121 Ca 0.05 -1.53 -0.05 0.00 -0.60 0.00 0.00 56.93 54.80 1xfq s PHE 121 Cb -0.17 -2.97 -0.04 0.00 0.51 0.00 0.00 43.02 40.36 1xfq s PHE 121 CO -0.21 -0.85 0.04 0.54 0.70 0.00 0.00 175.22 175.44 1xfq s VAL 122 N 1.43 4.60 -0.25 -0.44 0.11 0.92 -0.72 120.40 126.04 1xfq s VAL 122 Ca 0.03 -0.12 0.02 0.00 -2.93 0.00 0.00 61.98 58.98 1xfq s VAL 122 Cb -0.23 -3.00 0.06 0.00 -1.53 0.00 0.00 36.38 31.68 1xfq s VAL 122 CO 0.02 0.55 -0.09 -0.54 -3.33 0.00 0.00 175.10 171.71 1xfq s LYS 123 N -0.35 2.00 0.03 1.54 1.02 -0.80 -4.58 119.74 118.61 1xfq s LYS 123 Ca 0.08 -1.21 0.01 0.00 0.02 0.00 0.00 55.97 54.86 1xfq s LYS 123 Cb -0.12 -2.77 -0.04 0.00 -0.52 0.00 0.00 37.83 34.38 1xfq s LYS 123 CO 0.02 -0.58 0.09 -0.98 -0.92 0.00 0.00 175.35 172.98 1xfq s ARG 124 N 1.21 3.05 0.00 1.68 1.04 -1.26 -0.82 118.95 123.84 1xfq s ARG 124 Ca -0.08 -0.54 0.00 0.00 -1.04 0.00 0.00 55.73 54.07 1xfq s ARG 124 Cb -0.20 -2.84 0.00 0.00 -2.04 0.00 0.00 34.95 29.88 1xfq s ARG 124 CO -0.05 0.62 0.06 1.55 -0.04 0.00 0.00 175.30 177.43