#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 -1.12 -0.44 -1.18 0.00 -1.26 -5.05 121.76 112.71 1xfq s ALA 27 Ca 0.00 -0.00 -0.26 0.00 0.00 0.00 0.00 51.96 51.70 1xfq s ALA 27 Cb 0.00 0.83 0.02 0.00 0.00 0.00 0.00 23.12 23.97 1xfq s ALA 27 CO 0.00 -0.77 0.94 -0.06 0.00 0.00 0.00 175.76 175.87 1xfq s PHE 28 N -3.83 2.95 -0.65 0.00 0.08 -1.26 -4.79 117.98 110.48 1xfq s PHE 28 Ca 0.06 0.50 0.06 0.00 0.12 0.00 0.00 56.93 57.66 1xfq s PHE 28 Cb -0.01 -3.93 0.25 0.00 -0.57 0.00 0.00 43.02 38.75 1xfq s PHE 28 CO -0.07 -1.05 0.74 0.41 -0.10 0.00 0.00 175.22 175.15 1xfq n GLY 29 N 4.80 4.78 3.01 4.36 0.00 -1.23 -4.92 105.19 115.99 1xfq n GLY 29 Ca 0.07 -2.77 -0.03 0.00 0.00 0.00 0.00 46.02 43.29 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 -2.42 -1.71 0.00 4.61 0.00 -1.24 -0.50 121.76 120.50 1xfq s ALA 30 Ca 0.39 0.68 0.00 0.00 0.00 0.00 0.00 51.96 53.04 1xfq s ALA 30 Cb 0.14 -2.23 -0.00 0.00 0.00 0.00 0.00 23.12 21.03 1xfq s ALA 30 CO -0.02 -1.72 -0.01 -1.50 0.00 0.00 0.00 175.76 172.51 1xfq s ILE 31 N 2.67 0.09 -0.18 0.00 2.07 -0.81 -0.37 121.20 124.67 1xfq s ILE 31 Ca 0.11 -0.13 -0.03 0.00 -1.41 0.00 0.00 60.65 59.18 1xfq s ILE 31 Cb -0.12 -0.10 -0.02 0.00 0.13 0.00 0.00 42.46 42.35 1xfq s ILE 31 CO -0.27 -0.03 -0.05 0.00 -1.91 0.00 0.00 174.94 172.68 1xfq s GLN 32 N -0.17 3.52 0.15 3.50 -2.07 0.39 0.74 119.66 125.72 1xfq s GLN 32 Ca -0.01 -0.58 0.09 0.00 -1.82 0.00 0.00 55.36 53.04 1xfq s GLN 32 Cb -0.01 -2.91 -0.04 0.00 -1.09 0.00 0.00 33.01 28.96 1xfq s GLN 32 CO -0.00 0.08 -0.21 -0.48 -1.32 0.00 0.00 175.29 173.36 1xfq s LEU 33 N 0.77 2.39 -0.56 2.60 0.05 -0.54 -1.25 118.68 122.14 1xfq s LEU 33 Ca -0.02 -0.80 -0.25 0.00 0.05 0.00 0.00 54.13 53.11 1xfq s LEU 33 Cb -0.15 -0.93 0.04 0.00 -2.05 0.00 0.00 46.19 43.10 1xfq s LEU 33 CO 0.02 0.04 0.97 1.51 -0.55 0.00 0.00 176.35 178.34 1xfq s ASP 34 N -2.39 6.34 0.00 1.48 1.47 0.16 0.07 116.67 123.81 1xfq s ASP 34 Ca 0.14 -0.32 0.00 0.00 1.18 0.00 0.00 52.55 53.54 1xfq s ASP 34 Cb -0.08 -2.45 0.00 0.00 -0.34 0.00 0.00 42.92 40.05 1xfq s ASP 34 CO 0.06 -1.27 0.00 0.61 0.68 0.00 0.00 175.17 175.26 1xfq n GLY 35 N 5.12 -0.16 0.00 2.12 0.00 -1.16 -1.91 105.19 109.20 1xfq n GLY 35 Ca 0.02 0.00 0.00 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 0.07 0.00 0.00 1.61 -0.08 -1.26 -4.87 116.55 112.01 1xfq n ASP 36 Ca 0.00 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.28 1xfq n ASP 36 Cb 0.16 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.62 1xfq n ASP 36 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1xfq n GLY 37 N 0.00 0.02 3.64 0.27 0.00 -0.80 -5.11 105.19 103.20 1xfq n GLY 37 Ca 0.00 -0.01 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 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 -0.44 6.41 0.07 1.61 0.01 -1.24 -4.67 114.94 116.68 1xfq s ASN 38 Ca 0.00 1.87 -0.31 0.00 -0.71 0.00 0.00 52.86 53.71 1xfq s ASN 38 Cb 0.00 -2.53 -0.07 0.00 0.41 0.00 0.00 41.25 39.06 1xfq s ASN 38 CO 0.00 -1.20 1.35 -0.63 -1.51 0.00 0.00 177.10 175.11 1xfq s ILE 39 N 5.03 3.59 -0.25 0.60 1.01 -1.23 0.36 121.20 130.31 1xfq s ILE 39 Ca 0.75 1.10 -0.09 0.00 0.00 0.00 0.00 60.65 62.41 1xfq s ILE 39 Cb -0.29 -3.71 -0.12 0.00 0.01 0.00 0.00 42.46 38.35 1xfq s ILE 39 CO 0.30 0.06 -0.30 -0.11 0.00 0.00 0.00 174.94 174.89 1xfq n LEU 40 N 4.35 2.09 -3.73 2.97 7.94 -0.38 -3.77 117.00 126.47 1xfq n LEU 40 Ca 0.11 0.21 -0.13 0.00 -1.11 0.00 0.00 56.01 55.09 1xfq n LEU 40 Cb 0.44 -0.78 -0.10 0.00 0.53 0.00 0.00 43.42 43.51 1xfq n LEU 40 CO 0.58 0.62 0.08 -1.58 -1.11 0.00 0.00 177.39 175.98 1xfq s GLN 41 N -2.47 0.54 -0.02 1.96 0.74 -0.99 -4.91 119.66 114.51 1xfq s GLN 41 Ca -0.35 0.36 0.04 0.00 0.05 0.00 0.00 55.36 55.45 1xfq s GLN 41 Cb 0.12 0.26 -0.01 0.00 1.10 0.00 0.00 33.01 34.48 1xfq s GLN 41 CO 0.48 -0.10 -0.12 -0.47 -0.55 0.00 0.00 175.29 174.53 1xfq s TYR 42 N -0.22 1.13 -0.72 1.67 6.14 -1.26 -0.46 117.35 123.61 1xfq s TYR 42 Ca -0.04 -0.24 -0.14 0.00 0.64 0.00 0.00 57.07 57.29 1xfq s TYR 42 Cb -0.03 -0.75 0.19 0.00 0.42 0.00 0.00 41.96 41.79 1xfq s TYR 42 CO 0.02 -0.05 0.66 -0.80 0.64 0.00 0.00 175.55 176.02 1xfq s ASN 43 N -0.14 6.51 -0.03 4.32 0.01 0.50 -4.67 114.94 121.45 1xfq s ASN 43 Ca 0.02 -2.40 0.03 0.00 -0.71 0.00 0.00 52.86 49.80 1xfq s ASN 43 Cb -0.06 -2.19 -0.04 0.00 0.41 0.00 0.00 41.25 39.36 1xfq s ASN 43 CO 0.00 -0.66 0.03 0.00 -1.51 0.00 0.00 177.10 174.96 1xfq n ALA 44 N 4.38 1.97 -3.66 0.60 0.00 -1.26 -4.51 120.51 118.02 1xfq n ALA 44 Ca 0.04 -0.18 -0.11 0.00 0.00 0.00 0.00 53.44 53.20 1xfq n ALA 44 Cb 0.44 0.11 -0.11 0.00 0.00 0.00 0.00 19.45 19.90 1xfq n ALA 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1xfq s ALA 45 N -2.11 -1.02 -2.54 0.00 0.00 -1.26 -5.03 121.76 109.80 1xfq s ALA 45 Ca -0.01 1.47 0.23 0.00 0.00 0.00 0.00 51.96 53.65 1xfq s ALA 45 Cb 0.01 -0.89 0.52 0.00 0.00 0.00 0.00 23.12 22.76 1xfq s ALA 45 CO 0.13 -0.26 1.44 0.39 0.00 0.00 0.00 175.76 177.47 1xfq n GLU 46 N 4.14 2.20 -0.70 0.00 1.02 -1.26 -4.95 120.64 121.08 1xfq n GLU 46 Ca -0.23 -1.79 0.00 0.00 -0.02 0.00 0.00 57.16 55.12 1xfq n GLU 46 Cb 0.55 -1.47 0.00 0.00 -0.02 0.00 0.00 31.44 30.50 1xfq n GLU 46 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1xfq n GLY 47 N 1.35 3.67 3.79 0.62 0.00 -1.26 -5.15 105.19 108.21 1xfq n GLY 47 Ca 0.17 -1.22 -0.38 0.00 0.00 0.00 0.00 46.02 44.58 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 0.33 6.95 -0.37 1.61 1.01 -1.26 -4.98 116.67 119.96 1xfq s ASP 48 Ca 0.00 1.13 0.05 0.00 0.71 0.00 0.00 52.55 54.45 1xfq s ASP 48 Cb 0.00 -2.33 0.45 0.00 1.01 0.00 0.00 42.92 42.04 1xfq s ASP 48 CO 0.00 0.20 1.27 -0.38 0.21 0.00 0.00 175.17 176.47 1xfq n ILE 49 N 2.28 2.63 -3.76 0.77 -0.00 -1.26 -4.93 119.36 115.09 1xfq n ILE 49 Ca -0.09 -4.26 -0.27 0.00 -0.00 0.00 0.00 62.75 58.13 1xfq n ILE 49 Cb 0.51 -1.17 0.02 0.00 -0.00 0.00 0.00 39.64 39.00 1xfq n ILE 49 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.55 176.96 1xfq n THR 50 N -0.68 -4.75 0.00 1.39 -1.04 -1.26 -4.90 114.28 103.04 1xfq n THR 50 Ca 0.45 -0.73 0.00 0.00 -2.04 0.00 0.00 64.05 61.73 1xfq n THR 50 Cb 0.85 -3.74 0.00 0.00 -1.82 0.00 0.00 70.33 65.63 1xfq n THR 50 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1xfq n GLY 51 N -1.75 4.45 3.43 3.41 0.00 -1.26 -5.07 105.19 108.41 1xfq n GLY 51 Ca -0.21 -0.71 -0.44 0.00 0.00 0.00 0.00 46.02 44.66 1xfq n GLY 51 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1xfq s ARG 52 N -3.21 3.17 -0.45 1.61 3.00 -1.26 -5.00 118.95 116.81 1xfq s ARG 52 Ca 0.00 -1.11 -0.19 0.00 0.00 0.00 0.00 55.73 54.43 1xfq s ARG 52 Cb 0.00 -4.34 0.03 0.00 0.00 0.00 0.00 34.95 30.64 1xfq s ARG 52 CO 0.00 -1.74 0.55 0.34 0.00 0.00 0.00 175.30 174.45 1xfq s ASP 53 N 3.65 6.24 0.00 0.23 3.68 -1.26 -4.92 116.67 124.30 1xfq s ASP 53 Ca 0.21 -0.63 0.24 0.00 2.13 0.00 0.00 52.55 54.50 1xfq s ASP 53 Cb -0.17 -2.27 0.67 0.00 -1.45 0.00 0.00 42.92 39.71 1xfq s ASP 53 CO 0.06 -0.72 1.53 -0.81 0.13 0.00 0.00 175.17 175.36 1xfq n PRO 54 N 5.94 1.97 -1.29 4.34 -0.04 -1.26 -4.60 135.00 140.05 1xfq n PRO 54 Ca -0.05 -1.43 -0.26 0.00 -0.04 0.00 0.00 63.50 61.72 1xfq n PRO 54 Cb 0.47 -1.46 -0.09 0.00 -0.04 0.00 0.00 33.50 32.38 1xfq n PRO 54 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 1xfq n LYS 55 N 0.69 2.90 -0.08 0.54 5.02 -1.26 -4.06 118.16 121.91 1xfq n LYS 55 Ca 0.17 -1.88 0.03 0.00 -2.02 0.00 0.00 58.31 54.61 1xfq n LYS 55 Cb 0.45 -2.34 0.07 0.00 -0.02 0.00 0.00 35.03 33.19 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 2.48 2.92 -3.22 1.97 6.02 -1.26 -5.01 117.38 121.27 1xfq n GLN 56 Ca 0.57 -1.78 -0.06 0.00 -0.01 0.00 0.00 57.00 55.72 1xfq n GLN 56 Cb 0.57 -1.14 0.01 0.00 1.02 0.00 0.00 30.24 30.70 1xfq n GLN 56 CO 0.00 0.00 0.00 0.28 -1.01 0.00 0.00 177.06 176.33 1xfq n VAL 57 N -0.07 -8.86 -4.35 5.09 0.31 -1.26 -4.98 118.33 104.22 1xfq n VAL 57 Ca 0.06 -0.33 -0.18 0.00 -0.01 0.00 0.00 64.34 63.88 1xfq n VAL 57 Cb 0.34 -6.17 -0.10 0.00 -0.91 0.00 0.00 33.84 26.99 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 -3.05 0.67 -0.66 2.52 -4.36 -1.26 -4.85 121.20 110.21 1xfq s ILE 58 Ca 0.06 -2.00 -0.04 0.00 -0.26 0.00 0.00 60.65 58.41 1xfq s ILE 58 Cb -0.01 -2.66 0.00 0.00 1.25 0.00 0.00 42.46 41.04 1xfq s ILE 58 CO 0.78 0.00 0.48 0.61 0.24 0.00 0.00 174.94 177.05 1xfq n GLY 59 N -0.52 0.22 3.57 6.27 0.00 -1.25 -4.90 105.19 108.58 1xfq n GLY 59 Ca -0.00 -0.27 -0.35 0.00 0.00 0.00 0.00 46.02 45.40 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 -5.47 3.15 -0.71 1.61 2.47 -1.26 -4.88 119.74 114.65 1xfq s LYS 60 Ca 0.24 -1.07 -0.19 0.00 -1.56 0.00 0.00 55.97 53.39 1xfq s LYS 60 Cb -0.11 -5.29 0.12 0.00 -1.46 0.00 0.00 37.83 31.10 1xfq s LYS 60 CO 0.30 -2.92 0.84 1.21 0.16 0.00 0.00 175.35 174.94 1xfq s ASN 61 N 6.02 6.37 -0.40 1.43 3.84 -1.26 -3.52 114.94 127.42 1xfq s ASN 61 Ca 0.59 -1.70 0.03 0.00 0.21 0.00 0.00 52.86 51.98 1xfq s ASN 61 Cb -0.01 -2.32 0.18 0.00 -0.55 0.00 0.00 41.25 38.55 1xfq s ASN 61 CO 0.01 -1.07 0.77 0.12 -2.79 0.00 0.00 177.10 174.15 1xfq s PHE 62 N 2.49 -1.29 0.00 0.43 2.19 -1.26 -5.10 117.98 115.43 1xfq s PHE 62 Ca 0.18 0.09 0.00 0.00 0.33 0.00 0.00 56.93 57.54 1xfq s PHE 62 Cb -0.17 0.24 0.00 0.00 -1.31 0.00 0.00 43.02 41.78 1xfq s PHE 62 CO 0.01 -0.90 0.31 0.34 1.83 0.00 0.00 175.22 176.81 1xfq n PHE 63 N 3.97 0.00 -2.97 10.12 -0.00 -1.26 -4.77 117.46 122.55 1xfq n PHE 63 Ca 0.10 0.00 -0.15 0.00 -0.00 0.00 0.00 57.45 57.40 1xfq n PHE 63 Cb 0.59 -0.32 -0.01 0.00 -0.00 0.00 0.00 39.48 39.73 1xfq n PHE 63 CO 0.00 0.00 0.00 1.17 -0.00 0.00 0.00 176.76 177.93 1xfq n LYS 64 N -1.47 0.68 -4.05 -4.13 3.00 -1.26 -4.89 118.16 106.03 1xfq n LYS 64 Ca 0.00 -2.45 -0.22 0.00 -0.00 0.00 0.00 58.31 55.64 1xfq n LYS 64 Cb 0.00 -1.39 -0.04 0.00 0.00 0.00 0.00 35.03 33.60 1xfq n LYS 64 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 1xfq s ASP 65 N -1.08 5.56 -1.23 3.14 1.01 -1.26 -5.04 116.67 117.77 1xfq s ASP 65 Ca 0.33 -0.26 -0.13 0.00 0.71 0.00 0.00 52.55 53.21 1xfq s ASP 65 Cb 0.17 -1.38 0.17 0.00 1.01 0.00 0.00 42.92 42.89 1xfq s ASP 65 CO -0.17 -0.09 1.53 0.52 0.21 0.00 0.00 175.17 177.17 1xfq n VAL 66 N -1.23 4.29 -1.69 -1.27 0.31 -1.26 -4.98 118.33 112.50 1xfq n VAL 66 Ca -0.07 -4.67 -0.50 0.00 -0.01 0.00 0.00 64.34 59.09 1xfq n VAL 66 Cb 0.58 -2.44 -0.05 0.00 -0.91 0.00 0.00 33.84 31.02 1xfq n VAL 66 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1xfq n ALA 67 N 5.16 0.73 -0.29 3.52 0.00 -1.26 -4.86 120.51 123.51 1xfq n ALA 67 Ca 0.37 0.30 0.07 0.00 0.00 0.00 0.00 53.44 54.18 1xfq n ALA 67 Cb 0.41 -2.46 0.29 0.00 0.00 0.00 0.00 19.45 17.69 1xfq n ALA 67 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 1xfq h PRO 68 N 8.92 0.87 0.00 0.00 0.11 -2.02 -0.60 132.00 139.28 1xfq h PRO 68 Ca -0.48 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.58 1xfq h PRO 68 Cb 1.28 -0.20 0.00 0.00 0.11 0.00 0.00 31.00 32.19 1xfq h PRO 68 CO 0.95 0.58 -0.14 0.00 -0.21 0.00 0.00 178.00 179.18 1xfq n THR 70 N -3.02 0.00 -2.52 0.00 -1.04 -0.24 -4.81 114.28 102.66 1xfq n THR 70 Ca 0.03 0.00 -0.40 0.00 -2.04 0.00 0.00 64.05 61.64 1xfq n THR 70 Cb 0.53 0.00 -0.03 0.00 -1.82 0.00 0.00 70.33 69.01 1xfq n THR 70 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 1xfq s ASP 71 N 0.00 6.33 0.00 8.00 2.15 -1.26 -4.19 116.67 127.70 1xfq s ASP 71 Ca 0.00 -1.19 0.00 0.00 0.43 0.00 0.00 52.55 51.79 1xfq s ASP 71 Cb 0.00 -2.57 0.00 0.00 -0.30 0.00 0.00 42.92 40.05 1xfq s ASP 71 CO 0.00 -1.66 0.00 -1.54 -0.17 0.00 0.00 175.17 171.80 1xfq n SER 72 N 9.37 0.00 -4.62 -0.34 3.41 -1.26 -5.08 113.62 115.09 1xfq n SER 72 Ca 0.28 0.00 -0.43 0.00 -0.26 0.00 0.00 58.87 58.46 1xfq n SER 72 Cb 0.50 0.16 -0.03 0.00 -0.26 0.00 0.00 64.21 64.58 1xfq n SER 72 CO 0.00 0.00 0.00 -2.84 -0.16 0.00 0.00 175.04 172.04 1xfq s PRO 73 N -1.33 3.94 -0.11 4.33 0.02 -1.26 -5.04 135.00 135.55 1xfq s PRO 73 Ca 0.00 0.78 -0.08 0.00 0.02 0.00 0.00 61.00 61.72 1xfq s PRO 73 Cb 0.00 -3.77 -0.04 0.00 0.02 0.00 0.00 34.50 30.70 1xfq s PRO 73 CO 0.00 -0.92 0.16 -1.21 -0.33 0.00 0.00 177.00 174.70 1xfq s GLU 74 N 3.54 3.50 0.09 5.54 2.02 -1.26 -5.10 118.70 127.03 1xfq s GLU 74 Ca 0.41 -0.08 0.05 0.00 0.02 0.00 0.00 54.97 55.36 1xfq s GLU 74 Cb -0.12 -3.20 -0.04 0.00 0.10 0.00 0.00 34.13 30.87 1xfq s GLU 74 CO 0.17 0.76 -0.00 -0.59 0.02 0.00 0.00 175.26 175.62 1xfq s PHE 75 N -0.99 2.99 0.00 1.61 -0.71 -1.26 -5.08 117.98 114.54 1xfq s PHE 75 Ca 0.16 -0.02 0.00 0.00 -1.04 0.00 0.00 56.93 56.02 1xfq s PHE 75 Cb -0.12 -1.54 0.00 0.00 -1.21 0.00 0.00 43.02 40.14 1xfq s PHE 75 CO 0.05 0.48 0.00 0.66 -1.34 0.00 0.00 175.22 175.06 1xfq n TYR 76 N 0.62 0.00 -3.85 3.49 4.01 -1.26 -4.98 117.16 115.19 1xfq n TYR 76 Ca -0.11 0.00 -0.32 0.00 -0.16 0.00 0.00 57.90 57.31 1xfq n TYR 76 Cb 0.52 0.00 -0.12 0.00 -0.31 0.00 0.00 39.34 39.43 1xfq n TYR 76 CO 0.00 0.00 0.00 0.20 -0.46 0.00 0.00 176.86 176.60 1xfq s GLY 77 N -2.23 2.69 -1.85 2.72 0.00 -1.26 -4.69 107.32 102.71 1xfq s GLY 77 Ca 0.00 -3.52 0.00 0.00 0.00 0.00 0.00 44.72 41.20 1xfq s GLY 77 CO 0.00 1.07 0.00 0.28 0.00 0.00 0.00 173.10 174.45 1xfq n LYS 78 N 2.75 -1.61 -0.31 2.90 4.01 -1.26 -4.77 118.16 119.87 1xfq n LYS 78 Ca 0.12 1.04 0.19 0.00 -0.51 0.00 0.00 58.31 59.14 1xfq n LYS 78 Cb 0.35 -5.55 0.46 0.00 -0.51 0.00 0.00 35.03 29.78 1xfq n LYS 78 CO 0.00 0.00 0.00 0.35 -1.11 0.00 0.00 177.40 176.64 1xfq h PHE 79 N 0.00 0.74 -0.16 2.13 3.04 -1.94 0.53 116.94 121.29 1xfq h PHE 79 Ca -0.43 0.02 -0.03 0.00 3.98 0.00 0.00 57.97 61.52 1xfq h PHE 79 Cb 1.30 -0.22 -0.01 0.00 2.56 0.00 0.00 35.95 39.58 1xfq h PHE 79 CO 0.57 0.14 -0.01 -0.22 -2.02 0.00 0.00 178.31 176.76 1xfq h LYS 80 N 0.50 0.29 0.00 1.11 3.64 -1.99 -1.69 116.57 118.42 1xfq h LYS 80 Ca 0.55 -0.10 -0.11 0.00 -1.27 0.00 0.00 60.65 59.73 1xfq h LYS 80 Cb 1.23 -0.02 -0.02 0.00 -0.41 0.00 0.00 32.23 33.01 1xfq h LYS 80 CO -0.29 0.52 -0.68 1.49 -2.27 0.00 0.00 179.45 178.22 1xfq h GLU 81 N 0.02 0.00 -0.74 1.90 4.81 -1.43 -3.12 114.58 116.02 1xfq h GLU 81 Ca 0.04 0.00 0.05 0.00 -0.13 0.00 0.00 59.36 59.32 1xfq h GLU 81 Cb 0.40 0.00 -0.05 0.00 0.63 0.00 0.00 28.75 29.72 1xfq h GLU 81 CO 0.01 0.42 0.45 0.78 -0.73 0.00 0.00 179.01 179.95 1xfq h GLY 82 N 3.58 1.09 0.63 1.92 0.00 0.20 0.30 103.07 110.78 1xfq h GLY 82 Ca -0.04 -0.33 -0.01 0.00 0.00 0.00 0.00 47.33 46.95 1xfq h GLY 82 CO 0.06 0.24 -0.12 -2.08 0.00 0.00 0.00 176.54 174.64 1xfq h VAL 83 N 0.85 0.80 0.00 4.60 2.07 -1.31 -2.59 116.25 120.67 1xfq h VAL 83 Ca 0.32 -0.69 -0.15 0.00 0.82 0.00 0.00 66.70 67.00 1xfq h VAL 83 Cb 0.11 1.17 -0.02 0.00 -1.52 0.00 0.00 31.29 31.03 1xfq h VAL 83 CO -0.15 0.14 -0.69 0.00 0.02 0.00 0.00 177.57 176.89 1xfq h ALA 84 N -0.09 0.66 0.00 1.67 0.00 -1.45 -1.63 119.26 118.41 1xfq h ALA 84 Ca -0.03 -0.63 -0.07 0.00 0.00 0.00 0.00 54.91 54.18 1xfq h ALA 84 Cb 0.48 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 1xfq h ALA 84 CO 0.06 0.87 -0.32 1.03 0.00 0.00 0.00 179.25 180.88 1xfq h SER 85 N 0.00 0.00 0.00 0.00 0.87 -0.52 -3.47 113.55 110.44 1xfq h SER 85 Ca -0.01 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.55 1xfq h SER 85 Cb 1.40 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.36 1xfq h SER 85 CO 0.09 0.32 0.00 0.61 -0.53 0.00 0.00 176.83 177.32 1xfq n GLY 86 N -0.52 0.56 2.70 5.77 0.00 -0.62 -4.96 105.19 108.13 1xfq n GLY 86 Ca -0.02 -0.80 -0.07 0.00 0.00 0.00 0.00 46.02 45.13 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 1.74 -1.91 -4.57 1.61 0.23 -1.12 -5.05 115.26 106.19 1xfq n ASN 87 Ca 0.00 -2.65 -0.32 0.00 -0.53 0.00 0.00 54.58 51.08 1xfq n ASN 87 Cb 0.36 1.24 -0.04 0.00 -2.08 0.00 0.00 39.78 39.26 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 -2.80 3.29 -0.27 -4.53 0.20 -0.99 -4.84 118.68 108.74 1xfq s LEU 88 Ca 0.20 -1.30 -0.03 0.00 0.69 0.00 0.00 54.13 53.69 1xfq s LEU 88 Cb 0.34 -2.57 0.11 0.00 -0.43 0.00 0.00 46.19 43.64 1xfq s LEU 88 CO -0.08 -2.38 0.21 0.21 -0.29 0.00 0.00 176.35 174.02 1xfq s ASN 89 N 6.55 2.32 0.14 3.68 2.47 -1.22 0.01 114.94 128.88 1xfq s ASN 89 Ca 0.63 -0.84 -0.14 0.00 0.42 0.00 0.00 52.86 52.92 1xfq s ASN 89 Cb -0.03 0.14 0.02 0.00 -1.45 0.00 0.00 41.25 39.94 1xfq s ASN 89 CO 0.02 -0.39 0.38 0.28 -3.72 0.00 0.00 177.10 173.66 1xfq s THR 90 N 2.25 0.07 0.06 -5.21 -1.32 -0.19 -4.97 115.64 106.32 1xfq s THR 90 Ca 0.08 -0.81 0.06 0.00 -1.21 0.00 0.00 61.69 59.82 1xfq s THR 90 Cb -0.15 -1.36 -0.03 0.00 -1.51 0.00 0.00 72.50 69.45 1xfq s THR 90 CO -0.29 -0.32 -0.18 0.00 -2.21 0.00 0.00 174.62 171.61 1xfq s MET 91 N -3.85 1.13 -0.24 7.08 0.23 -1.26 -1.85 119.30 120.54 1xfq s MET 91 Ca 0.06 -0.93 -0.26 0.00 -1.03 0.00 0.00 55.69 53.53 1xfq s MET 91 Cb 0.02 -1.23 0.10 0.00 -1.53 0.00 0.00 34.83 32.18 1xfq s MET 91 CO -0.08 0.30 0.87 0.12 -2.03 0.00 0.00 175.02 174.20 1xfq s PHE 92 N -0.94 -0.61 -0.35 3.16 5.36 -0.70 -4.97 117.98 118.94 1xfq s PHE 92 Ca 0.04 1.41 -0.11 0.00 -0.96 0.00 0.00 56.93 57.31 1xfq s PHE 92 Cb -0.09 0.34 0.01 0.00 -0.34 0.00 0.00 43.02 42.94 1xfq s PHE 92 CO 0.02 -0.33 0.20 -1.21 -1.46 0.00 0.00 175.22 172.44 1xfq s GLU 93 N 0.03 3.16 -0.04 10.12 2.02 -1.26 -0.38 118.70 132.35 1xfq s GLU 93 Ca 0.00 -0.86 0.07 0.00 0.02 0.00 0.00 54.97 54.20 1xfq s GLU 93 Cb -0.04 -3.72 -0.02 0.00 0.10 0.00 0.00 34.13 30.46 1xfq s GLU 93 CO -0.01 -0.55 -0.25 -0.47 0.02 0.00 0.00 175.26 174.00 1xfq s TYR 94 N 1.62 2.42 0.09 1.61 6.14 0.11 -4.93 117.35 124.41 1xfq s TYR 94 Ca 0.04 -0.58 -0.10 0.00 0.64 0.00 0.00 57.07 57.07 1xfq s TYR 94 Cb -0.18 -1.57 -0.06 0.00 0.42 0.00 0.00 41.96 40.58 1xfq s TYR 94 CO 0.08 -0.12 0.42 0.95 0.64 0.00 0.00 175.55 177.51 1xfq s THR 95 N -0.37 5.06 -0.24 4.34 -4.23 -1.26 -0.40 115.64 118.54 1xfq s THR 95 Ca 0.03 0.50 -0.07 0.00 -1.18 0.00 0.00 61.69 60.97 1xfq s THR 95 Cb -0.12 -3.66 -0.03 0.00 1.34 0.00 0.00 72.50 70.04 1xfq s THR 95 CO 0.02 0.29 0.05 -0.36 -0.54 0.00 0.00 174.62 174.08 1xfq s PHE 96 N -1.40 3.07 0.81 3.99 0.08 -0.95 -4.98 117.98 118.61 1xfq s PHE 96 Ca 0.33 -0.47 -0.06 0.00 0.12 0.00 0.00 56.93 56.85 1xfq s PHE 96 Cb -0.14 -2.21 0.16 0.00 -0.57 0.00 0.00 43.02 40.26 1xfq s PHE 96 CO 0.18 -0.37 1.12 -0.51 -0.10 0.00 0.00 175.22 175.54 1xfq s ASP 97 N 1.55 3.85 0.00 1.36 1.01 -1.26 -4.24 116.67 118.94 1xfq s ASP 97 Ca 0.06 -0.19 0.00 0.00 0.71 0.00 0.00 52.55 53.13 1xfq s ASP 97 Cb -0.15 -0.04 0.00 0.00 1.01 0.00 0.00 42.92 43.74 1xfq s ASP 97 CO 0.03 -2.21 0.00 0.00 0.21 0.00 0.00 175.17 173.19 1xfq n TYR 98 N -3.18 0.00 -1.96 4.23 -0.00 -1.26 -4.96 117.16 110.03 1xfq n TYR 98 Ca 0.16 0.00 -0.29 0.00 -0.00 0.00 0.00 57.90 57.76 1xfq n TYR 98 Cb 0.60 -0.26 0.06 0.00 -0.00 0.00 0.00 39.34 39.74 1xfq n TYR 98 CO 0.00 0.00 0.00 -0.65 -0.00 0.00 0.00 176.86 176.21 1xfq s GLN 99 N 0.00 2.62 0.00 2.98 -0.21 -1.26 -4.98 119.66 118.80 1xfq s GLN 99 Ca 0.00 0.29 0.25 0.00 0.02 0.00 0.00 55.36 55.93 1xfq s GLN 99 Cb 0.00 -2.04 0.55 0.00 1.00 0.00 0.00 33.01 32.52 1xfq s GLN 99 CO 0.00 -1.15 1.44 -1.33 -2.12 0.00 0.00 175.29 172.13 1xfq n MET 100 N -3.03 1.09 -4.37 2.91 2.81 -1.26 -4.83 117.12 110.44 1xfq n MET 100 Ca 0.07 -0.74 -0.19 0.00 -1.81 0.00 0.00 57.70 55.03 1xfq n MET 100 Cb 0.58 -1.48 -0.14 0.00 -0.71 0.00 0.00 33.22 31.46 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 -2.42 0.79 -1.23 2.03 -1.32 -1.26 -5.05 115.64 107.17 1xfq s THR 101 Ca 0.24 -0.53 -0.10 0.00 -1.21 0.00 0.00 61.69 60.10 1xfq s THR 101 Cb 0.19 -0.68 -0.07 0.00 -1.51 0.00 0.00 72.50 70.44 1xfq s THR 101 CO 0.51 0.15 2.43 -2.65 -2.21 0.00 0.00 174.62 172.84 1xfq n PRO 102 N 2.63 2.72 -2.32 7.08 -0.02 -1.26 -4.91 135.00 138.92 1xfq n PRO 102 Ca -0.15 -1.90 -0.41 0.00 -2.02 0.00 0.00 63.50 59.02 1xfq n PRO 102 Cb 0.56 -2.72 -0.03 0.00 -0.02 0.00 0.00 33.50 31.29 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 3.08 3.52 -0.12 3.45 2.01 -1.26 -4.93 115.64 121.39 1xfq s THR 103 Ca 0.53 1.21 -0.00 0.00 0.31 0.00 0.00 61.69 63.74 1xfq s THR 103 Cb 0.14 -3.77 -0.02 0.00 0.01 0.00 0.00 72.50 68.86 1xfq s THR 103 CO -0.03 0.16 -0.12 -0.75 -0.69 0.00 0.00 174.62 173.19 1xfq s LYS 104 N 0.20 3.31 0.24 4.92 2.20 -1.26 -2.23 119.74 127.12 1xfq s LYS 104 Ca 0.56 -0.66 0.06 0.00 -0.36 0.00 0.00 55.97 55.58 1xfq s LYS 104 Cb -0.34 -2.64 -0.03 0.00 -1.51 0.00 0.00 37.83 33.31 1xfq s LYS 104 CO 0.35 0.28 0.30 0.14 -0.36 0.00 0.00 175.35 176.05 1xfq s VAL 105 N 0.19 4.94 -0.21 4.02 -7.23 0.46 -0.29 120.40 122.27 1xfq s VAL 105 Ca -0.07 -1.15 -0.01 0.00 -1.81 0.00 0.00 61.98 58.94 1xfq s VAL 105 Cb -0.15 -3.68 0.06 0.00 0.56 0.00 0.00 36.38 33.17 1xfq s VAL 105 CO 0.05 -0.34 -0.02 -0.75 -0.31 0.00 0.00 175.10 173.73 1xfq s LYS 106 N -3.93 1.25 -0.01 4.82 2.20 0.49 -0.71 119.74 123.85 1xfq s LYS 106 Ca 0.34 -0.73 -0.05 0.00 -0.36 0.00 0.00 55.97 55.17 1xfq s LYS 106 Cb -0.09 -2.35 -0.04 0.00 -1.51 0.00 0.00 37.83 33.85 1xfq s LYS 106 CO 0.27 -0.59 0.22 0.14 -0.36 0.00 0.00 175.35 175.03 1xfq s VAL 107 N 1.59 5.38 -0.27 4.02 -7.23 0.49 -0.97 120.40 123.41 1xfq s VAL 107 Ca -0.03 0.04 -0.03 0.00 -1.81 0.00 0.00 61.98 60.14 1xfq s VAL 107 Cb -0.18 -3.54 0.09 0.00 0.56 0.00 0.00 36.38 33.32 1xfq s VAL 107 CO -0.07 0.38 0.11 -2.28 -0.31 0.00 0.00 175.10 172.93 1xfq s HIS 108 N -1.28 0.78 -0.14 2.82 5.04 0.85 -1.72 115.29 121.65 1xfq s HIS 108 Ca 0.26 -1.07 -0.12 0.00 -1.54 0.00 0.00 55.06 52.59 1xfq s HIS 108 Cb -0.13 -1.13 -0.05 0.00 0.04 0.00 0.00 32.58 31.32 1xfq s HIS 108 CO 0.16 -0.79 0.25 0.00 -2.34 0.00 0.00 174.74 172.02 1xfq s MET 109 N 1.94 4.04 -0.04 2.88 0.23 -0.77 -0.79 119.30 126.79 1xfq s MET 109 Ca 0.07 0.05 -0.02 0.00 -1.03 0.00 0.00 55.69 54.76 1xfq s MET 109 Cb -0.16 -3.35 0.02 0.00 -1.53 0.00 0.00 34.83 29.81 1xfq s MET 109 CO -0.28 0.42 0.09 -1.59 -2.03 0.00 0.00 175.02 171.63 1xfq s LYS 110 N -0.07 0.06 -0.16 3.16 -2.85 -1.04 -1.03 119.74 117.81 1xfq s LYS 110 Ca 0.16 0.21 -0.32 0.00 -1.00 0.00 0.00 55.97 55.01 1xfq s LYS 110 Cb -0.13 -0.09 -0.09 0.00 -2.06 0.00 0.00 37.83 35.46 1xfq s LYS 110 CO 0.04 -0.09 2.06 1.17 0.10 0.00 0.00 175.35 178.63 1xfq n LYS 111 N 3.65 1.99 -2.00 1.78 4.81 0.10 0.77 118.16 129.26 1xfq n LYS 111 Ca -0.20 0.65 -0.37 0.00 -0.87 0.00 0.00 58.31 57.52 1xfq n LYS 111 Cb 0.55 -2.83 0.02 0.00 0.02 0.00 0.00 35.03 32.79 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 6.04 2.81 -0.98 3.14 0.00 0.17 -4.88 121.76 128.05 1xfq s ALA 112 Ca 0.98 1.12 0.07 0.00 0.00 0.00 0.00 51.96 54.13 1xfq s ALA 112 Cb -0.59 -3.48 0.32 0.00 0.00 0.00 0.00 23.12 19.37 1xfq s ALA 112 CO 0.45 -1.07 1.23 1.47 0.00 0.00 0.00 175.76 177.84 1xfq n LEU 113 N -0.96 0.01 0.00 0.00 -0.00 -1.26 -1.69 117.00 113.10 1xfq n LEU 113 Ca 0.10 0.51 0.15 0.00 -0.00 0.00 0.00 56.01 56.76 1xfq n LEU 113 Cb 0.47 -0.50 0.78 0.00 -0.00 0.00 0.00 43.42 44.17 1xfq n LEU 113 CO 0.49 -0.39 1.03 -1.54 -0.00 0.00 0.00 177.39 176.98 1xfq n SER 114 N -1.52 0.00 0.00 1.45 3.41 -1.26 -5.01 113.62 110.69 1xfq n SER 114 Ca 0.02 -0.27 0.00 0.00 -0.26 0.00 0.00 58.87 58.36 1xfq n SER 114 Cb 0.08 -0.24 0.00 0.00 -0.26 0.00 0.00 64.21 63.79 1xfq n SER 114 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1xfq n GLY 115 N 1.22 0.58 3.57 5.00 0.00 -0.68 -4.86 105.19 110.02 1xfq n GLY 115 Ca 0.16 -1.26 -0.31 0.00 0.00 0.00 0.00 46.02 44.60 1xfq n GLY 115 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1xfq s ASP 116 N -4.00 5.45 -0.24 1.61 -1.08 -1.26 -4.28 116.67 112.87 1xfq s ASP 116 Ca 0.00 -1.30 -0.31 0.00 -0.52 0.00 0.00 52.55 50.42 1xfq s ASP 116 Cb 0.00 -2.57 0.17 0.00 -1.46 0.00 0.00 42.92 39.05 1xfq s ASP 116 CO 0.00 -2.54 1.26 -0.94 0.52 0.00 0.00 175.17 173.47 1xfq s SER 117 N 6.72 -0.12 -0.03 -0.34 1.04 -1.26 -3.01 113.70 116.69 1xfq s SER 117 Ca 0.65 0.10 -0.03 0.00 0.48 0.00 0.00 55.95 57.16 1xfq s SER 117 Cb -0.03 0.11 0.01 0.00 0.10 0.00 0.00 66.02 66.21 1xfq s SER 117 CO 0.04 -0.13 0.08 -0.31 0.98 0.00 0.00 173.24 173.89 1xfq s TYR 118 N -1.36 -0.08 0.59 5.02 1.51 0.11 0.41 117.35 123.55 1xfq s TYR 118 Ca 0.07 0.21 -0.04 0.00 -1.01 0.00 0.00 57.07 56.30 1xfq s TYR 118 Cb -0.01 0.01 0.02 0.00 -0.11 0.00 0.00 41.96 41.88 1xfq s TYR 118 CO -0.05 -0.05 0.87 -1.58 -1.11 0.00 0.00 175.55 173.63 1xfq s TRP 119 N 0.13 3.10 -0.33 2.71 0.52 0.23 -1.47 118.94 123.84 1xfq s TRP 119 Ca -0.01 0.42 -0.01 0.00 0.02 0.00 0.00 56.10 56.52 1xfq s TRP 119 Cb -0.01 -2.78 0.11 0.00 -1.15 0.00 0.00 33.47 29.64 1xfq s TRP 119 CO -0.00 -0.89 0.15 0.08 0.02 0.00 0.00 176.95 176.30 1xfq s VAL 120 N -2.94 0.60 -0.22 4.03 1.01 0.23 -2.51 120.40 120.61 1xfq s VAL 120 Ca 0.55 -1.49 -0.15 0.00 0.00 0.00 0.00 61.98 60.88 1xfq s VAL 120 Cb -0.10 -1.46 -0.04 0.00 0.00 0.00 0.00 36.38 34.78 1xfq s VAL 120 CO 0.43 -0.78 0.37 -0.36 0.00 0.00 0.00 175.10 174.76 1xfq s PHE 121 N 1.42 3.35 -0.05 5.22 0.40 0.03 -1.92 117.98 126.43 1xfq s PHE 121 Ca 0.12 0.55 0.03 0.00 -0.60 0.00 0.00 56.93 57.03 1xfq s PHE 121 Cb -0.19 -2.51 0.01 0.00 0.51 0.00 0.00 43.02 40.83 1xfq s PHE 121 CO -0.19 -0.04 -0.13 0.08 0.70 0.00 0.00 175.22 175.64 1xfq s VAL 122 N 1.42 1.16 -0.28 -0.44 1.01 0.34 -0.10 120.40 123.52 1xfq s VAL 122 Ca 0.17 -0.53 0.02 0.00 0.00 0.00 0.00 61.98 61.64 1xfq s VAL 122 Cb -0.15 -1.03 0.06 0.00 0.00 0.00 0.00 36.38 35.26 1xfq s VAL 122 CO 0.08 0.35 -0.07 -0.54 0.00 0.00 0.00 175.10 174.92 1xfq s LYS 123 N 0.37 2.22 -0.40 2.72 -0.14 -0.15 -3.50 119.74 120.86 1xfq s LYS 123 Ca -0.09 -1.38 -0.14 0.00 -1.36 0.00 0.00 55.97 53.00 1xfq s LYS 123 Cb -0.13 -2.99 0.02 0.00 -1.68 0.00 0.00 37.83 33.06 1xfq s LYS 123 CO 0.03 -0.62 0.28 1.03 -0.76 0.00 0.00 175.35 175.31 1xfq s ARG 124 N 1.12 2.93 0.00 1.68 0.52 -1.26 -0.37 118.95 123.56 1xfq s ARG 124 Ca -0.06 -1.05 0.03 0.00 -0.52 0.00 0.00 55.73 54.13 1xfq s ARG 124 Cb -0.20 -3.92 0.02 0.00 0.52 0.00 0.00 34.95 31.37 1xfq s ARG 124 CO -0.04 -0.75 0.60 1.33 0.02 0.00 0.00 175.30 176.46