#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 0.00 -0.07 -1.18 0.00 -1.26 -4.98 120.51 113.02 1xfq n ALA 27 Ca 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 53.44 53.33 1xfq n ALA 27 Cb 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 19.45 19.30 1xfq n ALA 27 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 1xfq n PHE 28 N -1.03 0.44 -2.91 0.00 3.01 -1.26 -4.25 117.46 111.46 1xfq n PHE 28 Ca 0.00 0.14 -0.43 0.00 1.01 0.00 0.00 57.45 58.17 1xfq n PHE 28 Cb 0.00 -1.08 0.01 0.00 -0.01 0.00 0.00 39.48 38.40 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 1.75 4.74 2.78 1.37 0.00 -1.25 -4.87 105.19 109.71 1xfq n GLY 29 Ca -0.29 -2.46 -0.16 0.00 0.00 0.00 0.00 46.02 43.11 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 -1.40 -0.52 -0.00 4.61 0.00 -1.26 -0.28 121.76 122.91 1xfq s ALA 30 Ca 0.34 -0.10 0.03 0.00 0.00 0.00 0.00 51.96 52.23 1xfq s ALA 30 Cb 0.02 -1.73 -0.01 0.00 0.00 0.00 0.00 23.12 21.40 1xfq s ALA 30 CO 0.04 -1.60 -0.11 -1.50 0.00 0.00 0.00 175.76 172.59 1xfq s ILE 31 N 2.38 0.83 -0.18 0.00 2.07 0.45 0.59 121.20 127.33 1xfq s ILE 31 Ca 0.09 -0.53 -0.02 0.00 -1.41 0.00 0.00 60.65 58.79 1xfq s ILE 31 Cb -0.14 -0.71 -0.00 0.00 0.13 0.00 0.00 42.46 41.73 1xfq s ILE 31 CO -0.28 0.18 -0.11 0.00 -1.91 0.00 0.00 174.94 172.82 1xfq s GLN 32 N -0.40 3.29 0.15 3.50 1.03 0.10 0.41 119.66 127.74 1xfq s GLN 32 Ca 0.03 -0.69 0.01 0.00 0.04 0.00 0.00 55.36 54.75 1xfq s GLN 32 Cb -0.05 -2.79 -0.04 0.00 0.03 0.00 0.00 33.01 30.16 1xfq s GLN 32 CO -0.00 -0.08 0.01 -0.48 -2.54 0.00 0.00 175.29 172.20 1xfq s LEU 33 N 1.10 2.08 0.17 2.60 0.05 -0.96 -1.20 118.68 122.52 1xfq s LEU 33 Ca 0.00 -1.16 0.00 0.00 0.05 0.00 0.00 54.13 53.03 1xfq s LEU 33 Cb -0.14 0.04 -0.04 0.00 -2.05 0.00 0.00 46.19 44.00 1xfq s LEU 33 CO -0.03 -0.60 0.34 1.51 -0.55 0.00 0.00 176.35 177.02 1xfq s ASP 34 N -3.12 6.37 0.38 1.48 1.47 0.18 0.83 116.67 124.27 1xfq s ASP 34 Ca 0.22 0.32 0.28 0.00 1.18 0.00 0.00 52.55 54.55 1xfq s ASP 34 Cb 0.06 -1.98 1.11 0.00 -0.34 0.00 0.00 42.92 41.78 1xfq s ASP 34 CO 0.02 0.01 1.82 1.23 0.68 0.00 0.00 175.17 178.94 1xfq h GLY 35 N 2.20 0.00 1.16 2.12 0.00 -1.85 -2.50 103.07 104.20 1xfq h GLY 35 Ca -0.48 0.00 -0.07 0.00 0.00 0.00 0.00 47.33 46.79 1xfq h GLY 35 CO 0.69 0.00 0.14 -1.80 0.00 0.00 0.00 176.54 175.57 1xfq h ASP 36 N 0.00 0.98 0.00 0.19 1.82 -1.94 -3.47 116.42 114.00 1xfq h ASP 36 Ca 0.00 -0.21 0.00 0.00 -0.39 0.00 0.00 57.03 56.43 1xfq h ASP 36 Cb 0.47 -0.26 0.00 0.00 0.68 0.00 0.00 39.33 40.22 1xfq h ASP 36 CO 0.00 0.96 0.00 0.61 -1.61 0.00 0.00 179.24 179.20 1xfq n GLY 37 N -0.70 0.56 3.08 -0.78 0.00 -0.94 -4.92 105.19 101.49 1xfq n GLY 37 Ca 0.05 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.91 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 -0.95 1.07 0.01 1.61 0.01 -1.23 -1.94 114.94 113.52 1xfq s ASN 38 Ca 0.00 -0.48 -0.22 0.00 -0.71 0.00 0.00 52.86 51.45 1xfq s ASN 38 Cb 0.00 -0.01 -0.05 0.00 0.41 0.00 0.00 41.25 41.59 1xfq s ASN 38 CO 0.00 -0.11 0.66 -0.63 -1.51 0.00 0.00 177.10 175.51 1xfq s ILE 39 N -1.11 4.85 -0.24 0.60 1.01 -0.79 -0.64 121.20 124.87 1xfq s ILE 39 Ca -0.05 1.39 -0.00 0.00 0.00 0.00 0.00 60.65 61.98 1xfq s ILE 39 Cb -0.09 -4.00 -0.15 0.00 0.01 0.00 0.00 42.46 38.24 1xfq s ILE 39 CO 0.01 0.40 -0.23 -0.11 0.00 0.00 0.00 174.94 175.00 1xfq n LEU 40 N 2.77 2.81 -3.61 2.97 7.94 -0.34 -4.77 117.00 124.77 1xfq n LEU 40 Ca -0.05 -0.06 -0.15 0.00 -1.11 0.00 0.00 56.01 54.63 1xfq n LEU 40 Cb 0.51 -0.83 -0.07 0.00 0.53 0.00 0.00 43.42 43.56 1xfq n LEU 40 CO 0.45 0.85 0.39 -1.58 -1.11 0.00 0.00 177.39 176.39 1xfq s GLN 41 N -2.48 0.87 -0.26 1.96 2.00 -0.70 -4.95 119.66 116.11 1xfq s GLN 41 Ca -0.33 0.70 -0.02 0.00 -2.00 0.00 0.00 55.36 53.71 1xfq s GLN 41 Cb 0.09 0.42 0.03 0.00 0.80 0.00 0.00 33.01 34.35 1xfq s GLN 41 CO 0.54 -0.17 -0.04 -0.47 -0.50 0.00 0.00 175.29 174.65 1xfq s TYR 42 N -0.18 3.09 -0.86 1.67 6.14 -1.26 0.01 117.35 125.96 1xfq s TYR 42 Ca -0.04 -1.50 -0.18 0.00 0.64 0.00 0.00 57.07 55.99 1xfq s TYR 42 Cb -0.03 -2.08 0.14 0.00 0.42 0.00 0.00 41.96 40.40 1xfq s TYR 42 CO 0.04 -0.71 1.02 -0.80 0.64 0.00 0.00 175.55 175.73 1xfq s ASN 43 N 1.34 6.58 0.00 4.32 0.01 0.20 -4.15 114.94 123.24 1xfq s ASN 43 Ca 0.00 -2.03 0.00 0.00 -0.71 0.00 0.00 52.86 50.13 1xfq s ASN 43 Cb -0.17 -2.36 0.00 0.00 0.41 0.00 0.00 41.25 39.13 1xfq s ASN 43 CO -0.03 -1.01 0.07 0.00 -1.51 0.00 0.00 177.10 174.62 1xfq n ALA 44 N 6.18 0.64 -3.53 0.60 0.00 -1.26 -4.18 120.51 118.95 1xfq n ALA 44 Ca 0.17 0.00 -0.22 0.00 0.00 0.00 0.00 53.44 53.40 1xfq n ALA 44 Cb 0.48 0.00 -0.14 0.00 0.00 0.00 0.00 19.45 19.79 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 0.00 0.02 -0.31 0.00 0.00 -1.26 -4.99 121.76 115.22 1xfq s ALA 45 Ca 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 51.96 51.91 1xfq s ALA 45 Cb 0.00 -1.24 0.11 0.00 0.00 0.00 0.00 23.12 21.99 1xfq s ALA 45 CO 0.00 -1.24 0.14 -1.83 0.00 0.00 0.00 175.76 172.84 1xfq s GLU 46 N 2.25 0.44 0.00 0.00 -1.05 -1.26 -4.68 118.70 114.39 1xfq s GLU 46 Ca 0.05 -0.88 0.00 0.00 -0.15 0.00 0.00 54.97 53.99 1xfq s GLU 46 Cb -0.16 -1.44 0.00 0.00 -0.44 0.00 0.00 34.13 32.09 1xfq s GLU 46 CO -0.13 -1.06 0.00 0.41 0.95 0.00 0.00 175.26 175.43 1xfq n GLY 47 N 4.84 2.15 3.57 -3.83 0.00 -1.26 -5.05 105.19 105.61 1xfq n GLY 47 Ca -0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.59 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 -1.58 6.25 -0.16 1.61 1.01 -1.26 -5.00 116.67 117.54 1xfq s ASP 48 Ca 0.00 0.10 -0.07 0.00 0.71 0.00 0.00 52.55 53.29 1xfq s ASP 48 Cb 0.00 -2.55 -0.04 0.00 1.01 0.00 0.00 42.92 41.34 1xfq s ASP 48 CO 0.00 -1.65 0.07 -0.63 0.21 0.00 0.00 175.17 173.17 1xfq s ILE 49 N 5.62 4.91 0.45 0.77 -1.09 -1.26 -4.99 121.20 125.62 1xfq s ILE 49 Ca 0.46 0.00 0.05 0.00 -2.23 0.00 0.00 60.65 58.94 1xfq s ILE 49 Cb -0.09 -3.19 -0.04 0.00 -1.58 0.00 0.00 42.46 37.56 1xfq s ILE 49 CO 0.24 0.50 0.09 0.42 -1.23 0.00 0.00 174.94 174.96 1xfq s THR 50 N -0.03 1.81 0.00 2.92 -4.23 -1.26 -5.13 115.64 109.71 1xfq s THR 50 Ca 0.07 -1.87 0.00 0.00 -1.18 0.00 0.00 61.69 58.71 1xfq s THR 50 Cb -0.12 -2.68 0.00 0.00 1.34 0.00 0.00 72.50 71.04 1xfq s THR 50 CO 0.01 0.00 0.00 0.61 -0.54 0.00 0.00 174.62 174.70 1xfq n GLY 51 N -1.20 1.62 3.52 3.99 0.00 -1.26 -4.98 105.19 106.88 1xfq n GLY 51 Ca -0.08 -0.07 -0.42 0.00 0.00 0.00 0.00 46.02 45.45 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 1.84 3.62 -0.25 1.61 0.52 -1.26 -4.95 118.95 120.08 1xfq s ARG 52 Ca 0.00 -1.40 0.00 0.00 -0.52 0.00 0.00 55.73 53.81 1xfq s ARG 52 Cb 0.00 -5.22 0.07 0.00 0.52 0.00 0.00 34.95 30.33 1xfq s ARG 52 CO 0.00 -2.06 -0.00 0.34 0.02 0.00 0.00 175.30 173.60 1xfq s ASP 53 N 4.46 3.81 -0.10 0.23 2.15 -1.26 -5.01 116.67 120.94 1xfq s ASP 53 Ca 0.42 -1.29 -0.00 0.00 0.43 0.00 0.00 52.55 52.11 1xfq s ASP 53 Cb -0.01 -1.06 0.09 0.00 -0.30 0.00 0.00 42.92 41.63 1xfq s ASP 53 CO -0.09 -0.29 1.75 -0.81 -0.17 0.00 0.00 175.17 175.55 1xfq n PRO 54 N 4.73 1.26 -1.28 4.34 -0.05 -1.26 -4.88 135.00 137.86 1xfq n PRO 54 Ca -0.08 -0.55 -0.16 0.00 -0.05 0.00 0.00 63.50 62.66 1xfq n PRO 54 Cb 0.44 -1.21 0.10 0.00 -0.05 0.00 0.00 33.50 32.78 1xfq n PRO 54 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 175.50 177.08 1xfq n LYS 55 N 0.82 -0.48 -1.08 0.54 4.01 -1.26 -4.98 118.16 115.73 1xfq n LYS 55 Ca 0.11 -1.29 -0.10 0.00 -0.51 0.00 0.00 58.31 56.52 1xfq n LYS 55 Cb 0.58 -0.67 0.29 0.00 -0.51 0.00 0.00 35.03 34.71 1xfq n LYS 55 CO 0.00 0.00 0.00 1.04 -1.11 0.00 0.00 177.40 177.33 1xfq n GLN 56 N -2.46 3.51 -2.40 1.97 1.13 -1.26 -4.63 117.38 113.24 1xfq n GLN 56 Ca 0.10 -3.09 -0.37 0.00 -1.94 0.00 0.00 57.00 51.70 1xfq n GLN 56 Cb 0.33 -2.23 -0.03 0.00 0.11 0.00 0.00 30.24 28.42 1xfq n GLN 56 CO 0.00 0.00 0.00 0.08 -1.44 0.00 0.00 177.06 175.70 1xfq s VAL 57 N -3.06 3.79 -0.62 5.09 1.01 -1.26 -4.26 120.40 121.09 1xfq s VAL 57 Ca 0.56 -0.77 -0.13 0.00 0.00 0.00 0.00 61.98 61.64 1xfq s VAL 57 Cb 0.45 -4.76 0.02 0.00 0.00 0.00 0.00 36.38 32.09 1xfq s VAL 57 CO 0.13 -1.63 0.56 0.00 0.00 0.00 0.00 175.10 174.16 1xfq n ILE 58 N 7.16 -3.06 -1.93 2.22 3.06 -1.26 -4.92 119.36 120.63 1xfq n ILE 58 Ca 0.37 0.02 0.00 0.00 -2.50 0.00 0.00 62.75 60.64 1xfq n ILE 58 Cb 0.49 -2.75 0.00 0.00 0.54 0.00 0.00 39.64 37.92 1xfq n ILE 58 CO 0.00 0.00 0.00 0.61 -2.50 0.00 0.00 176.55 174.66 1xfq n GLY 59 N -1.04 0.25 3.42 4.50 0.00 -1.26 -5.02 105.19 106.04 1xfq n GLY 59 Ca -0.22 0.00 -0.38 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 0.00 3.29 -0.40 1.61 2.47 -1.26 -5.01 119.74 120.44 1xfq s LYS 60 Ca 0.00 -0.74 0.02 0.00 -1.56 0.00 0.00 55.97 53.69 1xfq s LYS 60 Cb 0.00 -3.52 0.12 0.00 -1.46 0.00 0.00 37.83 32.97 1xfq s LYS 60 CO 0.00 -0.42 0.16 0.54 0.16 0.00 0.00 175.35 175.80 1xfq s ASN 61 N 1.59 4.20 -0.36 1.43 4.22 -1.26 -1.88 114.94 122.87 1xfq s ASN 61 Ca 0.04 -2.38 -0.27 0.00 -2.14 0.00 0.00 52.86 48.11 1xfq s ASN 61 Cb -0.17 -1.31 0.04 0.00 1.28 0.00 0.00 41.25 41.09 1xfq s ASN 61 CO 0.05 -0.32 0.49 0.33 -2.04 0.00 0.00 177.10 175.61 1xfq n PHE 62 N 3.91 -1.95 -0.25 1.54 7.35 -0.82 -4.83 117.46 122.42 1xfq n PHE 62 Ca 0.04 0.82 0.02 0.00 -0.76 0.00 0.00 57.45 57.57 1xfq n PHE 62 Cb 0.38 -1.36 0.25 0.00 0.35 0.00 0.00 39.48 39.09 1xfq n PHE 62 CO 0.00 0.00 0.00 0.34 -0.76 0.00 0.00 176.76 176.34 1xfq n PHE 63 N -0.31 1.42 0.36 -5.13 -0.00 -1.26 -3.84 117.46 108.70 1xfq n PHE 63 Ca -0.08 -0.57 0.11 0.00 -0.00 0.00 0.00 57.45 56.91 1xfq n PHE 63 Cb 0.51 -0.41 0.19 0.00 -0.00 0.00 0.00 39.48 39.77 1xfq n PHE 63 CO 0.00 0.00 0.00 1.63 -0.00 0.00 0.00 176.76 178.39 1xfq n LYS 64 N 0.30 2.37 -2.64 -4.13 5.02 -1.26 -4.77 118.16 113.05 1xfq n LYS 64 Ca 0.20 -2.16 -0.43 0.00 -2.02 0.00 0.00 58.31 53.91 1xfq n LYS 64 Cb 0.91 -1.47 -0.02 0.00 -0.02 0.00 0.00 35.03 34.42 1xfq n LYS 64 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 1xfq s ASP 65 N -1.47 7.17 -0.48 4.39 -1.08 -1.25 -4.05 116.67 119.90 1xfq s ASP 65 Ca 0.35 1.54 -0.19 0.00 -0.52 0.00 0.00 52.55 53.72 1xfq s ASP 65 Cb 0.21 -2.55 0.03 0.00 -1.46 0.00 0.00 42.92 39.14 1xfq s ASP 65 CO 0.29 -0.53 0.63 0.52 0.52 0.00 0.00 175.17 176.60 1xfq n VAL 66 N 4.78 -9.13 -1.32 1.11 0.31 -1.26 -4.64 118.33 108.18 1xfq n VAL 66 Ca 0.10 0.57 -0.51 0.00 -0.01 0.00 0.00 64.34 64.49 1xfq n VAL 66 Cb 0.48 -6.27 -0.13 0.00 -0.91 0.00 0.00 33.84 27.01 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 -0.49 0.24 -1.95 3.52 0.00 -1.26 -4.89 120.51 115.69 1xfq n ALA 67 Ca 0.05 -0.00 -0.25 0.00 0.00 0.00 0.00 53.44 53.24 1xfq n ALA 67 Cb 0.52 -2.11 0.08 0.00 0.00 0.00 0.00 19.45 17.94 1xfq n ALA 67 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 1xfq s PRO 68 N 7.06 2.02 0.03 0.00 0.04 -1.26 -5.02 135.00 137.87 1xfq s PRO 68 Ca 1.24 -0.52 -0.30 0.00 0.04 0.00 0.00 61.00 61.45 1xfq s PRO 68 Cb -1.37 -2.23 -0.07 0.00 0.04 0.00 0.00 34.50 30.87 1xfq s PRO 68 CO 0.58 -1.29 1.58 0.00 0.04 0.00 0.00 177.00 177.92 1xfq s THR 70 N 2.85 0.00 -0.44 0.00 -1.32 -1.26 -5.10 115.64 110.38 1xfq s THR 70 Ca 0.71 0.00 0.06 0.00 -1.21 0.00 0.00 61.69 61.25 1xfq s THR 70 Cb -0.36 -1.00 0.21 0.00 -1.51 0.00 0.00 72.50 69.84 1xfq s THR 70 CO 0.30 0.00 0.47 -0.67 -2.21 0.00 0.00 174.62 172.51 1xfq n ASP 71 N -0.18 0.39 -3.66 8.08 2.03 -1.26 -5.06 116.55 116.88 1xfq n ASP 71 Ca -0.11 -2.66 -0.07 0.00 0.52 0.00 0.00 54.79 52.46 1xfq n ASP 71 Cb 0.62 -0.62 -0.08 0.00 -0.72 0.00 0.00 41.12 40.32 1xfq n ASP 71 CO 0.00 0.00 0.00 -0.44 -1.92 0.00 0.00 177.20 174.84 1xfq s SER 72 N -0.83 -0.47 -0.20 1.67 0.01 -1.26 -5.14 113.70 107.48 1xfq s SER 72 Ca 0.34 1.12 -0.29 0.00 1.31 0.00 0.00 55.95 58.42 1xfq s SER 72 Cb 0.11 1.49 -0.01 0.00 0.21 0.00 0.00 66.02 67.81 1xfq s SER 72 CO -0.14 -0.23 1.28 -2.84 0.41 0.00 0.00 173.24 171.73 1xfq s PRO 73 N 2.53 4.14 -0.00 12.44 0.02 -1.26 -4.90 135.00 147.97 1xfq s PRO 73 Ca -0.03 1.56 -0.02 0.00 0.02 0.00 0.00 61.00 62.52 1xfq s PRO 73 Cb -0.11 -3.80 -0.10 0.00 0.02 0.00 0.00 34.50 30.51 1xfq s PRO 73 CO -0.14 -0.83 2.59 0.39 -0.33 0.00 0.00 177.00 178.68 1xfq n GLU 74 N 6.82 1.37 0.05 5.54 1.02 -1.26 -4.37 120.64 129.81 1xfq n GLU 74 Ca 0.14 -0.38 -0.22 0.00 -0.02 0.00 0.00 57.16 56.68 1xfq n GLU 74 Cb 0.45 -1.37 -0.15 0.00 -0.02 0.00 0.00 31.44 30.36 1xfq n GLU 74 CO 0.00 0.00 0.00 0.35 1.18 0.00 0.00 177.13 178.66 1xfq h PHE 75 N 1.73 0.61 0.00 -0.32 3.57 -1.99 -3.42 116.94 117.12 1xfq h PHE 75 Ca 0.07 -0.44 0.00 0.00 3.53 0.00 0.00 57.97 61.13 1xfq h PHE 75 Cb 1.19 -0.02 0.00 0.00 2.79 0.00 0.00 35.95 39.90 1xfq h PHE 75 CO 0.80 1.54 0.00 0.66 -2.23 0.00 0.00 178.31 179.09 1xfq n TYR 76 N -3.85 0.00 -3.23 0.41 4.01 -1.26 0.28 117.16 113.52 1xfq n TYR 76 Ca -0.22 0.00 -0.24 0.00 -0.16 0.00 0.00 57.90 57.28 1xfq n TYR 76 Cb 0.96 0.00 -0.07 0.00 -0.31 0.00 0.00 39.34 39.91 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 0.00 2.83 2.36 2.72 0.00 -1.26 -4.85 105.19 106.98 1xfq n GLY 77 Ca 0.00 -1.57 -0.14 0.00 0.00 0.00 0.00 46.02 44.31 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 1.58 -1.75 -0.34 1.61 4.76 -0.73 -4.80 118.16 118.48 1xfq n LYS 78 Ca 0.22 0.64 0.24 0.00 -2.87 0.00 0.00 58.31 56.54 1xfq n LYS 78 Cb 0.52 -4.87 0.51 0.00 -1.84 0.00 0.00 35.03 29.35 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 -0.29 0.69 -0.34 2.13 3.04 -0.42 0.69 116.94 122.44 1xfq h PHE 79 Ca -0.33 0.02 -0.17 0.00 3.98 0.00 0.00 57.97 61.48 1xfq h PHE 79 Cb 1.24 -0.20 -0.00 0.00 2.56 0.00 0.00 35.95 39.55 1xfq h PHE 79 CO 0.35 0.02 -0.45 0.87 -2.02 0.00 0.00 178.31 177.08 1xfq h LYS 80 N 0.37 0.89 0.00 1.11 1.57 -1.80 -1.90 116.57 116.81 1xfq h LYS 80 Ca 0.63 -0.51 -0.17 0.00 -1.87 0.00 0.00 60.65 58.73 1xfq h LYS 80 Cb 1.62 0.04 -0.02 0.00 0.08 0.00 0.00 32.23 33.94 1xfq h LYS 80 CO -0.34 1.15 -0.82 1.49 -0.57 0.00 0.00 179.45 180.36 1xfq h GLU 81 N 0.71 0.00 -0.88 3.15 4.81 -0.72 -2.91 114.58 118.74 1xfq h GLU 81 Ca 0.04 0.00 0.01 0.00 -0.13 0.00 0.00 59.36 59.28 1xfq h GLU 81 Cb 1.05 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 30.39 1xfq h GLU 81 CO 0.11 0.82 0.58 0.78 -0.73 0.00 0.00 179.01 180.56 1xfq h GLY 82 N 2.80 1.25 0.76 1.92 0.00 0.44 0.47 103.07 110.70 1xfq h GLY 82 Ca -0.01 -0.46 -0.01 0.00 0.00 0.00 0.00 47.33 46.86 1xfq h GLY 82 CO 0.11 0.44 -0.07 -2.08 0.00 0.00 0.00 176.54 174.94 1xfq h VAL 83 N 1.18 0.98 0.00 4.60 2.07 -1.26 -2.45 116.25 121.37 1xfq h VAL 83 Ca 0.33 -0.52 -0.09 0.00 0.82 0.00 0.00 66.70 67.24 1xfq h VAL 83 Cb -0.12 1.30 -0.01 0.00 -1.52 0.00 0.00 31.29 30.94 1xfq h VAL 83 CO -0.08 0.12 -0.41 0.00 0.02 0.00 0.00 177.57 177.22 1xfq h ALA 84 N 0.38 0.79 -0.31 1.67 0.00 -1.30 -1.29 119.26 119.19 1xfq h ALA 84 Ca -0.02 -0.38 -0.07 0.00 0.00 0.00 0.00 54.91 54.45 1xfq h ALA 84 Cb 0.35 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.05 1xfq h ALA 84 CO 0.03 0.52 -0.09 1.03 0.00 0.00 0.00 179.25 180.73 1xfq h SER 85 N 0.00 0.49 0.00 0.00 0.87 -0.10 -3.47 113.55 111.34 1xfq h SER 85 Ca -0.00 -0.12 0.00 0.00 -1.23 0.00 0.00 61.79 60.44 1xfq h SER 85 Cb 1.20 -0.13 0.00 0.00 -0.44 0.00 0.00 62.40 63.03 1xfq h SER 85 CO 0.05 0.63 0.00 0.61 -0.53 0.00 0.00 176.83 177.59 1xfq n GLY 86 N -0.69 0.65 2.70 5.77 0.00 -0.49 -4.94 105.19 108.20 1xfq n GLY 86 Ca 0.01 -0.38 -0.07 0.00 0.00 0.00 0.00 46.02 45.58 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 0.68 -1.89 -4.55 1.61 6.94 -1.14 -5.06 115.26 111.85 1xfq n ASN 87 Ca 0.00 -2.73 -0.31 0.00 -0.02 0.00 0.00 54.58 51.52 1xfq n ASN 87 Cb 0.00 1.36 -0.04 0.00 -2.36 0.00 0.00 39.78 38.74 1xfq n ASN 87 CO 0.00 0.00 0.00 -0.22 -1.03 0.00 0.00 177.26 176.01 1xfq s LEU 88 N -2.52 3.22 -0.22 -4.53 0.20 -1.10 -4.84 118.68 108.88 1xfq s LEU 88 Ca 0.19 0.28 -0.04 0.00 0.69 0.00 0.00 54.13 55.26 1xfq s LEU 88 Cb 0.31 -2.53 0.10 0.00 -0.43 0.00 0.00 46.19 43.63 1xfq s LEU 88 CO -0.08 -2.87 0.22 0.54 -0.29 0.00 0.00 176.35 173.87 1xfq s ASN 89 N 9.74 1.52 0.10 3.68 2.20 -1.26 0.71 114.94 131.63 1xfq s ASN 89 Ca 0.81 -0.33 -0.03 0.00 -0.94 0.00 0.00 52.86 52.36 1xfq s ASN 89 Cb -0.13 0.35 -0.03 0.00 -2.00 0.00 0.00 41.25 39.45 1xfq s ASN 89 CO 0.15 -0.34 0.08 0.42 -2.94 0.00 0.00 177.10 174.47 1xfq s THR 90 N 2.32 0.15 -0.21 0.54 -4.23 0.23 -4.96 115.64 109.47 1xfq s THR 90 Ca 0.07 -1.68 -0.05 0.00 -1.18 0.00 0.00 61.69 58.85 1xfq s THR 90 Cb -0.16 -1.70 0.11 0.00 1.34 0.00 0.00 72.50 72.09 1xfq s THR 90 CO -0.15 -0.67 0.39 0.00 -0.54 0.00 0.00 174.62 173.65 1xfq s MET 91 N -3.96 0.32 -0.08 3.99 0.23 -1.22 -0.58 119.30 118.00 1xfq s MET 91 Ca 0.13 0.82 -0.14 0.00 -1.03 0.00 0.00 55.69 55.48 1xfq s MET 91 Cb 0.07 -0.00 0.03 0.00 -1.53 0.00 0.00 34.83 33.39 1xfq s MET 91 CO -0.05 -0.41 0.34 0.12 -2.03 0.00 0.00 175.02 172.99 1xfq s PHE 92 N 2.58 -0.31 -0.32 3.16 5.36 -0.96 -4.97 117.98 122.52 1xfq s PHE 92 Ca 0.04 0.67 -0.16 0.00 -0.96 0.00 0.00 56.93 56.52 1xfq s PHE 92 Cb -0.13 0.12 -0.02 0.00 -0.34 0.00 0.00 43.02 42.65 1xfq s PHE 92 CO -0.14 -0.28 0.43 -1.21 -1.46 0.00 0.00 175.22 172.56 1xfq s GLU 93 N -0.47 3.71 -0.19 10.12 2.02 -1.26 -0.67 118.70 131.95 1xfq s GLU 93 Ca -0.06 -0.19 -0.05 0.00 0.02 0.00 0.00 54.97 54.70 1xfq s GLU 93 Cb -0.04 -3.77 -0.02 0.00 0.10 0.00 0.00 34.13 30.40 1xfq s GLU 93 CO 0.02 -0.50 -0.00 -0.47 0.02 0.00 0.00 175.26 174.32 1xfq s TYR 94 N 2.18 3.04 0.12 1.61 6.14 0.12 -4.93 117.35 125.64 1xfq s TYR 94 Ca 0.15 -0.44 -0.03 0.00 0.64 0.00 0.00 57.07 57.39 1xfq s TYR 94 Cb -0.16 -2.07 -0.05 0.00 0.42 0.00 0.00 41.96 40.10 1xfq s TYR 94 CO 0.12 -0.21 0.33 0.95 0.64 0.00 0.00 175.55 177.37 1xfq s THR 95 N 0.92 5.23 -0.31 4.34 -4.23 -1.26 -1.34 115.64 118.99 1xfq s THR 95 Ca 0.01 -0.12 -0.04 0.00 -1.18 0.00 0.00 61.69 60.36 1xfq s THR 95 Cb -0.14 -3.63 0.04 0.00 1.34 0.00 0.00 72.50 70.10 1xfq s THR 95 CO 0.02 0.05 0.04 -0.36 -0.54 0.00 0.00 174.62 173.83 1xfq s PHE 96 N -1.63 3.23 0.00 3.99 0.08 0.37 -5.00 117.98 119.02 1xfq s PHE 96 Ca 0.39 -1.60 0.00 0.00 0.12 0.00 0.00 56.93 55.84 1xfq s PHE 96 Cb -0.12 -2.17 0.00 0.00 -0.57 0.00 0.00 43.02 40.15 1xfq s PHE 96 CO 0.26 -0.75 0.00 -3.47 -0.10 0.00 0.00 175.22 171.16 1xfq n ASP 97 N 4.72 -4.37 0.00 1.36 -0.08 -1.26 -4.34 116.55 112.58 1xfq n ASP 97 Ca -0.13 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.15 1xfq n ASP 97 Cb 0.45 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.91 1xfq n ASP 97 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1xfq n TYR 98 N -1.31 0.00 -3.86 -0.67 0.18 -1.26 -4.93 117.16 105.31 1xfq n TYR 98 Ca 0.00 0.00 -0.35 0.00 1.88 0.00 0.00 57.90 59.43 1xfq n TYR 98 Cb 0.00 0.06 -0.13 0.00 -0.38 0.00 0.00 39.34 38.89 1xfq n TYR 98 CO 0.00 0.00 0.00 -1.14 -2.08 0.00 0.00 176.86 173.64 1xfq s GLN 99 N 0.00 2.11 -1.68 -3.48 2.00 -1.26 -4.61 119.66 112.74 1xfq s GLN 99 Ca 0.00 -1.60 0.00 0.00 -2.00 0.00 0.00 55.36 51.76 1xfq s GLN 99 Cb 0.00 -3.38 0.00 0.00 0.80 0.00 0.00 33.01 30.43 1xfq s GLN 99 CO 0.00 -0.88 0.00 -1.33 -0.50 0.00 0.00 175.29 172.58 1xfq n MET 100 N 4.57 -1.39 -3.75 1.67 2.81 -1.26 -4.93 117.12 114.84 1xfq n MET 100 Ca -0.06 1.05 -0.30 0.00 -1.81 0.00 0.00 57.70 56.58 1xfq n MET 100 Cb 0.42 -5.35 -0.14 0.00 -0.71 0.00 0.00 33.22 27.44 1xfq n MET 100 CO 0.00 0.00 0.00 0.99 1.51 0.00 0.00 175.97 178.47 1xfq s THR 101 N -2.44 1.21 -0.31 2.03 2.01 -1.26 -4.97 115.64 111.90 1xfq s THR 101 Ca 0.00 -1.94 0.03 0.00 0.31 0.00 0.00 61.69 60.09 1xfq s THR 101 Cb 0.00 -1.88 0.38 0.00 0.01 0.00 0.00 72.50 71.01 1xfq s THR 101 CO 0.00 -0.76 1.44 -0.81 -0.69 0.00 0.00 174.62 173.80 1xfq n PRO 102 N 4.28 1.96 -2.33 4.92 -0.04 -1.26 -4.34 135.00 138.18 1xfq n PRO 102 Ca 0.03 -1.65 -0.39 0.00 -0.04 0.00 0.00 63.50 61.45 1xfq n PRO 102 Cb 0.39 -1.69 -0.03 0.00 -0.04 0.00 0.00 33.50 32.12 1xfq n PRO 102 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 1xfq s THR 103 N -1.82 3.58 -0.06 0.52 2.01 -1.26 -4.84 115.64 113.76 1xfq s THR 103 Ca 0.31 0.23 0.05 0.00 0.31 0.00 0.00 61.69 62.59 1xfq s THR 103 Cb 0.25 -4.51 -0.00 0.00 0.01 0.00 0.00 72.50 68.25 1xfq s THR 103 CO 0.06 -1.46 -0.21 -0.75 -0.69 0.00 0.00 174.62 171.57 1xfq s LYS 104 N 6.26 2.36 0.18 4.92 2.20 -1.26 -0.48 119.74 133.92 1xfq s LYS 104 Ca 0.50 -0.77 0.06 0.00 -0.36 0.00 0.00 55.97 55.39 1xfq s LYS 104 Cb -0.09 -1.95 -0.05 0.00 -1.51 0.00 0.00 37.83 34.23 1xfq s LYS 104 CO 0.15 0.27 -0.11 0.14 -0.36 0.00 0.00 175.35 175.45 1xfq s VAL 105 N 0.06 1.38 -0.16 4.02 -7.23 -0.45 0.58 120.40 118.61 1xfq s VAL 105 Ca -0.08 -2.12 0.00 0.00 -1.81 0.00 0.00 61.98 57.98 1xfq s VAL 105 Cb -0.14 -1.99 0.00 0.00 0.56 0.00 0.00 36.38 34.81 1xfq s VAL 105 CO 0.04 -0.64 -0.16 -0.75 -0.31 0.00 0.00 175.10 173.29 1xfq s LYS 106 N -3.72 3.18 -0.40 4.82 2.20 0.31 0.16 119.74 126.29 1xfq s LYS 106 Ca 0.20 -0.76 -0.07 0.00 -0.36 0.00 0.00 55.97 54.99 1xfq s LYS 106 Cb 0.02 -2.63 0.08 0.00 -1.51 0.00 0.00 37.83 33.79 1xfq s LYS 106 CO 0.04 -0.04 0.21 0.14 -0.36 0.00 0.00 175.35 175.35 1xfq s VAL 107 N 0.94 3.83 -0.39 4.02 -7.23 0.15 -2.18 120.40 119.55 1xfq s VAL 107 Ca -0.03 -1.56 -0.06 0.00 -1.81 0.00 0.00 61.98 58.52 1xfq s VAL 107 Cb -0.15 -3.39 0.08 0.00 0.56 0.00 0.00 36.38 33.47 1xfq s VAL 107 CO -0.02 -0.50 0.19 -2.28 -0.31 0.00 0.00 175.10 172.17 1xfq s HIS 108 N 1.33 3.38 0.04 2.82 5.04 0.68 -2.26 115.29 126.31 1xfq s HIS 108 Ca 0.03 -1.78 0.08 0.00 -1.54 0.00 0.00 55.06 51.85 1xfq s HIS 108 Cb -0.23 -2.81 -0.03 0.00 0.04 0.00 0.00 32.58 29.56 1xfq s HIS 108 CO 0.00 -0.86 -0.22 -1.64 -2.34 0.00 0.00 174.74 169.69 1xfq s MET 109 N 1.33 1.98 -0.14 2.88 -1.94 0.25 0.34 119.30 124.00 1xfq s MET 109 Ca 0.02 -1.02 -0.07 0.00 -1.71 0.00 0.00 55.69 52.91 1xfq s MET 109 Cb -0.22 -2.10 0.05 0.00 2.01 0.00 0.00 34.83 34.57 1xfq s MET 109 CO 0.00 0.53 0.34 -1.59 -0.01 0.00 0.00 175.02 174.29 1xfq s LYS 110 N -1.28 0.31 -0.16 2.03 -2.85 -0.97 -0.60 119.74 116.21 1xfq s LYS 110 Ca 0.13 0.68 -0.32 0.00 -1.00 0.00 0.00 55.97 55.47 1xfq s LYS 110 Cb -0.10 -0.06 -0.09 0.00 -2.06 0.00 0.00 37.83 35.52 1xfq s LYS 110 CO 0.03 -0.16 2.07 1.17 0.10 0.00 0.00 175.35 178.56 1xfq n LYS 111 N 4.29 2.04 -1.89 1.78 4.81 0.22 0.69 118.16 130.10 1xfq n LYS 111 Ca -0.24 0.67 -0.38 0.00 -0.87 0.00 0.00 58.31 57.49 1xfq n LYS 111 Cb 0.54 -2.88 0.03 0.00 0.02 0.00 0.00 35.03 32.74 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 6.16 2.91 -2.00 3.14 0.00 0.88 -4.86 121.76 128.00 1xfq s ALA 112 Ca 0.98 1.27 0.10 0.00 0.00 0.00 0.00 51.96 54.31 1xfq s ALA 112 Cb -0.56 -3.53 0.59 0.00 0.00 0.00 0.00 23.12 19.62 1xfq s ALA 112 CO 0.44 -1.19 1.02 1.47 0.00 0.00 0.00 175.76 177.49 1xfq n LEU 113 N -0.78 0.00 -0.71 0.00 -0.00 -1.26 -2.14 117.00 112.11 1xfq n LEU 113 Ca 0.09 0.00 0.09 0.00 -0.00 0.00 0.00 56.01 56.19 1xfq n LEU 113 Cb 0.45 0.00 0.29 0.00 -0.00 0.00 0.00 43.42 44.16 1xfq n LEU 113 CO 0.53 0.00 0.73 -0.24 -0.00 0.00 0.00 177.39 178.40 1xfq n SER 114 N -0.94 2.10 0.00 1.45 2.88 -1.26 -5.02 113.62 112.84 1xfq n SER 114 Ca 0.07 -1.84 0.00 0.00 -1.33 0.00 0.00 58.87 55.77 1xfq n SER 114 Cb 0.03 -0.18 0.00 0.00 -0.75 0.00 0.00 64.21 63.31 1xfq n SER 114 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1xfq n GLY 115 N 1.20 1.11 3.57 0.46 0.00 -0.91 -4.78 105.19 105.83 1xfq n GLY 115 Ca 0.16 -0.76 -0.34 0.00 0.00 0.00 0.00 46.02 45.08 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 5.86 0.00 1.61 3.68 -1.26 -4.57 116.67 117.99 1xfq s ASP 116 Ca 0.00 -1.35 0.00 0.00 2.13 0.00 0.00 52.55 53.33 1xfq s ASP 116 Cb 0.00 -2.57 0.00 0.00 -1.45 0.00 0.00 42.92 38.90 1xfq s ASP 116 CO 0.00 -2.12 0.00 -1.54 0.13 0.00 0.00 175.17 171.64 1xfq n SER 117 N 11.40 0.00 -3.76 -0.34 3.41 -1.26 -3.82 113.62 119.24 1xfq n SER 117 Ca 0.39 0.00 -0.13 0.00 -0.26 0.00 0.00 58.87 58.88 1xfq n SER 117 Cb 0.48 0.00 -0.12 0.00 -0.26 0.00 0.00 64.21 64.31 1xfq n SER 117 CO 0.00 0.00 0.00 -0.31 -0.16 0.00 0.00 175.04 174.57 1xfq s TYR 118 N -2.00 -0.31 0.49 7.33 1.51 0.24 -0.08 117.35 124.53 1xfq s TYR 118 Ca 0.00 0.74 -0.07 0.00 -1.01 0.00 0.00 57.07 56.74 1xfq s TYR 118 Cb 0.00 0.09 -0.04 0.00 -0.11 0.00 0.00 41.96 41.90 1xfq s TYR 118 CO 0.00 -0.17 0.81 -1.58 -1.11 0.00 0.00 175.55 173.50 1xfq s TRP 119 N 0.54 3.56 -0.24 2.71 0.52 0.22 -2.26 118.94 123.99 1xfq s TRP 119 Ca -0.03 0.90 -0.04 0.00 0.02 0.00 0.00 56.10 56.95 1xfq s TRP 119 Cb -0.05 -2.37 0.08 0.00 -1.15 0.00 0.00 33.47 29.99 1xfq s TRP 119 CO -0.03 -0.30 0.10 0.08 0.02 0.00 0.00 176.95 176.82 1xfq s VAL 120 N -2.74 0.13 -0.26 4.03 1.01 0.17 -2.30 120.40 120.44 1xfq s VAL 120 Ca 0.49 -0.64 -0.05 0.00 0.00 0.00 0.00 61.98 61.78 1xfq s VAL 120 Cb -0.10 -0.96 0.00 0.00 0.00 0.00 0.00 36.38 35.32 1xfq s VAL 120 CO 0.44 -0.52 0.02 -0.36 0.00 0.00 0.00 175.10 174.68 1xfq s PHE 121 N 2.02 3.08 0.19 5.22 0.40 0.15 -0.41 117.98 128.62 1xfq s PHE 121 Ca 0.06 -1.03 0.10 0.00 -0.60 0.00 0.00 56.93 55.46 1xfq s PHE 121 Cb -0.16 -2.18 -0.04 0.00 0.51 0.00 0.00 43.02 41.15 1xfq s PHE 121 CO -0.23 -0.58 -0.13 0.14 0.70 0.00 0.00 175.22 175.12 1xfq s VAL 122 N 1.47 2.99 -0.21 -0.44 -7.23 0.61 -0.23 120.40 117.35 1xfq s VAL 122 Ca 0.03 -1.77 -0.04 0.00 -1.81 0.00 0.00 61.98 58.40 1xfq s VAL 122 Cb -0.16 -2.48 0.10 0.00 0.56 0.00 0.00 36.38 34.41 1xfq s VAL 122 CO -0.00 -0.12 0.26 -0.75 -0.31 0.00 0.00 175.10 174.17 1xfq s LYS 123 N -2.83 0.22 -0.12 4.82 2.36 -0.92 -3.77 119.74 119.50 1xfq s LYS 123 Ca 0.24 0.28 -0.24 0.00 -2.55 0.00 0.00 55.97 53.70 1xfq s LYS 123 Cb -0.08 -1.04 -0.03 0.00 -1.05 0.00 0.00 37.83 35.63 1xfq s LYS 123 CO 0.14 -0.65 0.76 1.03 1.55 0.00 0.00 175.35 178.18 1xfq s ARG 124 N 2.37 4.37 0.00 4.03 0.52 -1.26 -0.53 118.95 128.45 1xfq s ARG 124 Ca 0.08 0.93 0.00 0.00 -0.52 0.00 0.00 55.73 56.22 1xfq s ARG 124 Cb -0.16 -3.51 0.00 0.00 0.52 0.00 0.00 34.95 31.80 1xfq s ARG 124 CO -0.13 -0.12 0.00 0.28 0.02 0.00 0.00 175.30 175.35