#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 3.37 -0.06 1.96 0.00 -1.26 -5.03 121.76 120.75 1xfq s ALA 27 Ca 0.00 -2.31 -0.01 0.00 0.00 0.00 0.00 51.96 49.64 1xfq s ALA 27 Cb 0.00 -3.71 -0.03 0.00 0.00 0.00 0.00 23.12 19.38 1xfq s ALA 27 CO 0.00 -2.57 0.01 -0.59 0.00 0.00 0.00 175.76 172.61 1xfq s PHE 28 N 2.87 3.16 -0.00 0.00 -0.71 -1.26 -3.61 117.98 118.42 1xfq s PHE 28 Ca 0.19 0.17 0.05 0.00 -1.04 0.00 0.00 56.93 56.30 1xfq s PHE 28 Cb -0.18 -1.76 -0.02 0.00 -1.21 0.00 0.00 43.02 39.86 1xfq s PHE 28 CO 0.03 0.48 -0.17 0.20 -1.34 0.00 0.00 175.22 174.42 1xfq s GLY 29 N -1.12 0.84 -0.27 1.99 0.00 0.87 -4.95 107.32 104.68 1xfq s GLY 29 Ca 0.16 -0.77 -0.03 0.00 0.00 0.00 0.00 44.72 44.08 1xfq s GLY 29 CO 0.05 -0.66 0.18 0.00 0.00 0.00 0.00 173.10 172.67 1xfq s ALA 30 N -0.49 0.20 -0.00 3.20 0.00 -1.26 -2.04 121.76 121.37 1xfq s ALA 30 Ca 0.06 -0.64 0.00 0.00 0.00 0.00 0.00 51.96 51.38 1xfq s ALA 30 Cb -0.07 -1.46 -0.00 0.00 0.00 0.00 0.00 23.12 21.59 1xfq s ALA 30 CO -0.00 -1.57 -0.01 -1.50 0.00 0.00 0.00 175.76 172.68 1xfq s ILE 31 N 2.20 0.11 -0.02 0.00 -1.16 -0.68 -0.16 121.20 121.50 1xfq s ILE 31 Ca 0.08 -0.08 0.04 0.00 -0.51 0.00 0.00 60.65 60.18 1xfq s ILE 31 Cb -0.15 -0.10 -0.03 0.00 0.61 0.00 0.00 42.46 42.78 1xfq s ILE 31 CO -0.30 0.01 -0.14 0.00 -2.81 0.00 0.00 174.94 171.71 1xfq s GLN 32 N -0.08 2.40 0.19 3.50 -2.07 0.19 0.11 119.66 123.90 1xfq s GLN 32 Ca 0.00 -0.77 0.03 0.00 -1.82 0.00 0.00 55.36 52.80 1xfq s GLN 32 Cb -0.01 -2.36 -0.05 0.00 -1.09 0.00 0.00 33.01 29.51 1xfq s GLN 32 CO -0.00 0.60 -0.02 -0.48 -1.32 0.00 0.00 175.29 174.07 1xfq s LEU 33 N -1.05 2.23 0.28 2.60 0.05 -0.25 -1.51 118.68 121.02 1xfq s LEU 33 Ca 0.13 -1.16 -0.09 0.00 0.05 0.00 0.00 54.13 53.07 1xfq s LEU 33 Cb -0.11 -0.18 -0.07 0.00 -2.05 0.00 0.00 46.19 43.78 1xfq s LEU 33 CO 0.03 -0.50 0.60 1.51 -0.55 0.00 0.00 176.35 177.44 1xfq s ASP 34 N -3.21 6.58 0.00 1.48 1.47 0.40 0.87 116.67 124.26 1xfq s ASP 34 Ca 0.24 0.93 0.15 0.00 1.18 0.00 0.00 52.55 55.05 1xfq s ASP 34 Cb 0.05 -2.23 0.65 0.00 -0.34 0.00 0.00 42.92 41.05 1xfq s ASP 34 CO 0.05 -0.16 1.47 0.61 0.68 0.00 0.00 175.17 177.82 1xfq n GLY 35 N -0.52 -1.00 0.19 2.12 0.00 -0.47 -2.04 105.19 103.48 1xfq n GLY 35 Ca 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 46.02 45.86 1xfq n GLY 35 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1xfq h ASP 36 N 0.00 0.59 0.00 1.61 1.82 -1.93 -3.47 116.42 115.03 1xfq h ASP 36 Ca 0.00 -0.37 0.00 0.00 -0.39 0.00 0.00 57.03 56.27 1xfq h ASP 36 Cb 0.25 -0.17 0.00 0.00 0.68 0.00 0.00 39.33 40.08 1xfq h ASP 36 CO 0.00 1.12 0.00 0.61 -1.61 0.00 0.00 179.24 179.36 1xfq n GLY 37 N 0.53 -0.97 3.77 -0.78 0.00 -0.86 -5.03 105.19 101.84 1xfq n GLY 37 Ca -0.05 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.74 1xfq n GLY 37 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1xfq s ASN 38 N 0.00 5.29 0.16 1.61 0.01 -1.24 -4.94 114.94 115.83 1xfq s ASN 38 Ca 0.00 -0.30 -0.23 0.00 -0.71 0.00 0.00 52.86 51.62 1xfq s ASN 38 Cb 0.00 -1.28 -0.08 0.00 0.41 0.00 0.00 41.25 40.30 1xfq s ASN 38 CO 0.00 0.00 0.72 -0.63 -1.51 0.00 0.00 177.10 175.69 1xfq s ILE 39 N -2.04 4.49 -0.12 0.60 -1.09 -0.75 -0.45 121.20 121.83 1xfq s ILE 39 Ca 0.32 1.51 -0.09 0.00 -2.23 0.00 0.00 60.65 60.16 1xfq s ILE 39 Cb -0.08 -4.03 -0.05 0.00 -1.58 0.00 0.00 42.46 36.71 1xfq s ILE 39 CO 0.23 0.46 -0.21 -0.11 -1.23 0.00 0.00 174.94 174.09 1xfq n LEU 40 N 1.43 1.33 -3.78 2.97 7.94 -0.57 -4.83 117.00 121.49 1xfq n LEU 40 Ca -0.06 0.22 -0.13 0.00 -1.11 0.00 0.00 56.01 54.93 1xfq n LEU 40 Cb 0.50 -0.52 -0.11 0.00 0.53 0.00 0.00 43.42 43.82 1xfq n LEU 40 CO 0.44 -0.01 -0.05 0.00 -1.11 0.00 0.00 177.39 176.67 1xfq s GLN 41 N -2.39 0.39 -0.24 1.96 -2.07 -0.95 -4.96 119.66 111.39 1xfq s GLN 41 Ca -0.20 0.28 -0.05 0.00 -1.82 0.00 0.00 55.36 53.57 1xfq s GLN 41 Cb 0.06 0.18 -0.01 0.00 -1.09 0.00 0.00 33.01 32.15 1xfq s GLN 41 CO 0.27 -0.06 -0.01 -0.47 -1.32 0.00 0.00 175.29 173.70 1xfq s TYR 42 N -0.12 3.01 0.33 9.60 6.14 -1.26 -0.64 117.35 134.41 1xfq s TYR 42 Ca -0.03 -0.89 0.01 0.00 0.64 0.00 0.00 57.07 56.81 1xfq s TYR 42 Cb -0.03 -2.14 -0.03 0.00 0.42 0.00 0.00 41.96 40.18 1xfq s TYR 42 CO 0.01 -0.53 0.52 -0.80 0.64 0.00 0.00 175.55 175.39 1xfq s ASN 43 N 1.50 6.30 0.21 4.32 -0.87 0.78 -4.94 114.94 122.24 1xfq s ASN 43 Ca 0.05 0.40 0.00 0.00 -1.57 0.00 0.00 52.86 51.74 1xfq s ASN 43 Cb -0.15 -2.01 0.00 0.00 -0.02 0.00 0.00 41.25 39.07 1xfq s ASN 43 CO -0.02 -0.26 0.00 0.00 -2.57 0.00 0.00 177.10 174.26 1xfq n ALA 44 N -1.71 -1.49 -3.36 0.60 0.00 -1.26 -4.33 120.51 108.96 1xfq n ALA 44 Ca -0.05 0.31 -0.25 0.00 0.00 0.00 0.00 53.44 53.45 1xfq n ALA 44 Cb 0.56 -0.59 -0.16 0.00 0.00 0.00 0.00 19.45 19.26 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 -2.84 1.32 -0.55 0.00 0.00 -1.26 -5.07 121.76 113.35 1xfq s ALA 45 Ca 0.00 -0.47 -0.18 0.00 0.00 0.00 0.00 51.96 51.31 1xfq s ALA 45 Cb 0.00 -0.56 0.10 0.00 0.00 0.00 0.00 23.12 22.66 1xfq s ALA 45 CO 0.00 0.14 0.60 -1.83 0.00 0.00 0.00 175.76 174.67 1xfq s GLU 46 N 0.55 3.04 -0.29 0.00 -1.05 -1.26 -4.76 118.70 114.92 1xfq s GLU 46 Ca -0.13 -1.33 0.05 0.00 -0.15 0.00 0.00 54.97 53.41 1xfq s GLU 46 Cb -0.15 -4.22 0.18 0.00 -0.44 0.00 0.00 34.13 29.50 1xfq s GLU 46 CO 0.04 -1.36 1.11 0.41 0.95 0.00 0.00 175.26 176.41 1xfq n GLY 47 N 5.24 0.15 3.07 -3.83 0.00 -1.26 -5.08 105.19 103.49 1xfq n GLY 47 Ca -0.10 -0.06 -0.08 0.00 0.00 0.00 0.00 46.02 45.77 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 -0.55 -0.06 -1.27 1.61 2.15 -1.26 -4.91 116.67 112.38 1xfq s ASP 48 Ca 0.08 0.58 -0.01 0.00 0.43 0.00 0.00 52.55 53.63 1xfq s ASP 48 Cb 0.19 1.28 -0.00 0.00 -0.30 0.00 0.00 42.92 44.09 1xfq s ASP 48 CO -0.05 -0.27 0.75 -0.38 -0.17 0.00 0.00 175.17 175.06 1xfq n ILE 49 N 5.38 -4.97 -3.48 4.11 5.41 -1.26 -5.01 119.36 119.54 1xfq n ILE 49 Ca -0.05 -0.56 -0.21 0.00 1.00 0.00 0.00 62.75 62.93 1xfq n ILE 49 Cb 0.50 -4.11 -0.02 0.00 -0.71 0.00 0.00 39.64 35.30 1xfq n ILE 49 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 176.55 176.97 1xfq s THR 50 N -3.61 2.62 0.12 1.39 -4.23 -1.26 -5.07 115.64 105.60 1xfq s THR 50 Ca 0.04 -1.29 0.00 0.00 -1.18 0.00 0.00 61.69 59.26 1xfq s THR 50 Cb -0.01 -2.91 0.00 0.00 1.34 0.00 0.00 72.50 70.92 1xfq s THR 50 CO 0.80 0.00 0.00 0.61 -0.54 0.00 0.00 174.62 175.49 1xfq n GLY 51 N -1.63 -0.10 3.25 3.99 0.00 -1.26 -5.11 105.19 104.32 1xfq n GLY 51 Ca 0.04 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.89 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 -2.00 1.05 -0.25 1.61 0.52 -1.26 -5.12 118.95 113.49 1xfq s ARG 52 Ca 0.00 -1.30 -0.27 0.00 -0.52 0.00 0.00 55.73 53.63 1xfq s ARG 52 Cb 0.00 -0.85 0.01 0.00 0.52 0.00 0.00 34.95 34.63 1xfq s ARG 52 CO 0.00 0.15 0.97 -0.51 0.02 0.00 0.00 175.30 175.93 1xfq s ASP 53 N -2.67 6.97 0.09 0.23 1.11 -1.26 -4.90 116.67 116.25 1xfq s ASP 53 Ca 0.11 1.19 0.27 0.00 0.18 0.00 0.00 52.55 54.30 1xfq s ASP 53 Cb -0.03 -2.50 0.90 0.00 1.07 0.00 0.00 42.92 42.36 1xfq s ASP 53 CO 0.03 -0.66 1.75 -2.65 1.18 0.00 0.00 175.17 174.82 1xfq n PRO 54 N 6.32 0.13 -3.05 8.23 -0.02 -1.26 -4.98 135.00 140.37 1xfq n PRO 54 Ca 0.10 0.09 -0.01 0.00 -2.02 0.00 0.00 63.50 61.65 1xfq n PRO 54 Cb 0.47 -1.63 0.00 0.00 -0.02 0.00 0.00 33.50 32.32 1xfq n PRO 54 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 1xfq n LYS 55 N -1.84 -1.45 -0.08 -0.52 5.02 -1.26 -4.98 118.16 113.04 1xfq n LYS 55 Ca 0.06 1.56 -0.08 0.00 -2.02 0.00 0.00 58.31 57.83 1xfq n LYS 55 Cb 0.38 -5.70 -0.13 0.00 -0.02 0.00 0.00 35.03 29.56 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 -1.61 1.25 -2.03 1.97 6.02 -1.26 -4.16 117.38 117.57 1xfq n GLN 56 Ca 0.01 -0.00 -0.26 0.00 -0.01 0.00 0.00 57.00 56.73 1xfq n GLN 56 Cb 0.50 -1.43 -0.05 0.00 1.02 0.00 0.00 30.24 30.28 1xfq n GLN 56 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 1xfq s VAL 57 N -2.40 3.45 -0.61 5.09 0.11 -1.26 -3.48 120.40 121.29 1xfq s VAL 57 Ca -0.09 -0.48 -0.06 0.00 -2.93 0.00 0.00 61.98 58.42 1xfq s VAL 57 Cb 0.05 -4.10 0.01 0.00 -1.53 0.00 0.00 36.38 30.81 1xfq s VAL 57 CO 0.67 -0.91 0.65 -0.38 -3.33 0.00 0.00 175.10 171.81 1xfq n ILE 58 N 7.92-10.35 0.23 7.04 5.41 -1.26 -4.93 119.36 123.41 1xfq n ILE 58 Ca 0.42 0.17 0.13 0.00 1.00 0.00 0.00 62.75 64.47 1xfq n ILE 58 Cb 0.47 -7.01 0.35 0.00 -0.71 0.00 0.00 39.64 32.73 1xfq n ILE 58 CO 0.00 0.00 0.00 1.23 0.00 0.00 0.00 176.55 177.78 1xfq h GLY 59 N 1.00 0.00 -7.78 7.39 0.00 -1.72 -3.41 103.07 98.55 1xfq h GLY 59 Ca 0.00 0.00 -0.67 0.00 0.00 0.00 0.00 47.33 46.66 1xfq h GLY 59 CO 0.26 0.00 -0.75 1.25 0.00 0.00 0.00 176.54 177.30 1xfq s LYS 60 N -3.37 2.05 -0.34 4.80 2.47 -1.26 -5.01 119.74 119.08 1xfq s LYS 60 Ca 0.04 -1.51 -0.01 0.00 -1.56 0.00 0.00 55.97 52.93 1xfq s LYS 60 Cb 0.07 -3.07 0.12 0.00 -1.46 0.00 0.00 37.83 33.49 1xfq s LYS 60 CO 0.63 -0.71 0.16 0.54 0.16 0.00 0.00 175.35 176.13 1xfq s ASN 61 N 1.12 3.53 -0.35 1.43 4.22 -1.26 -1.80 114.94 121.83 1xfq s ASN 61 Ca -0.02 -1.87 -0.21 0.00 -2.14 0.00 0.00 52.86 48.63 1xfq s ASN 61 Cb -0.20 -0.62 0.03 0.00 1.28 0.00 0.00 41.25 41.74 1xfq s ASN 61 CO -0.05 -0.37 0.45 0.33 -2.04 0.00 0.00 177.10 175.42 1xfq n PHE 62 N 4.51 -2.64 -0.09 1.54 7.35 -1.26 -4.99 117.46 121.87 1xfq n PHE 62 Ca 0.03 1.10 -0.12 0.00 -0.76 0.00 0.00 57.45 57.70 1xfq n PHE 62 Cb 0.39 -2.62 -0.04 0.00 0.35 0.00 0.00 39.48 37.57 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 0.15 0.00 0.00 -5.13 -0.00 -1.26 -5.04 117.46 106.18 1xfq n PHE 63 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.45 1xfq n PHE 63 Cb 0.50 -0.57 0.00 0.00 -0.00 0.00 0.00 39.48 39.41 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 -4.37 0.00 0.00 -4.13 5.02 -1.26 -5.04 118.16 108.37 1xfq n LYS 64 Ca -0.21 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.08 1xfq n LYS 64 Cb 0.57 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.58 1xfq n LYS 64 CO 0.00 0.00 0.00 -0.25 -0.52 0.00 0.00 177.40 176.63 1xfq n ASP 65 N -1.91 0.00 -0.26 4.39 8.00 -1.26 -4.70 116.55 120.81 1xfq n ASP 65 Ca 0.00 0.00 -0.00 0.00 0.71 0.00 0.00 54.79 55.50 1xfq n ASP 65 Cb 0.00 -0.61 0.12 0.00 -0.02 0.00 0.00 41.12 40.61 1xfq n ASP 65 CO 0.00 0.00 0.00 1.62 -0.39 0.00 0.00 177.20 178.43 1xfq h VAL 66 N 0.00 0.97 -3.54 2.53 3.04 -1.97 -3.35 116.25 113.94 1xfq h VAL 66 Ca 0.00 -0.26 -0.63 0.00 -1.01 0.00 0.00 66.70 64.80 1xfq h VAL 66 Cb 0.00 0.14 -0.39 0.00 -2.01 0.00 0.00 31.29 29.03 1xfq h VAL 66 CO 0.00 0.14 -0.75 0.00 -1.01 0.00 0.00 177.57 175.95 1xfq s ALA 67 N -6.08 2.24 -1.22 3.17 0.00 -1.26 -5.06 121.76 113.56 1xfq s ALA 67 Ca -0.13 -1.92 -0.21 0.00 0.00 0.00 0.00 51.96 49.70 1xfq s ALA 67 Cb 0.17 -1.70 -0.03 0.00 0.00 0.00 0.00 23.12 21.56 1xfq s ALA 67 CO 0.77 -1.51 1.86 -2.14 0.00 0.00 0.00 175.76 174.74 1xfq s PRO 68 N 1.25 3.02 0.01 0.00 0.02 -1.26 -4.89 135.00 133.15 1xfq s PRO 68 Ca 0.05 -1.44 0.02 0.00 0.02 0.00 0.00 61.00 59.65 1xfq s PRO 68 Cb -0.19 -5.34 -0.01 0.00 0.02 0.00 0.00 34.50 28.98 1xfq s PRO 68 CO -0.12 -3.37 -0.06 0.00 -0.33 0.00 0.00 177.00 173.12 1xfq n THR 70 N 2.40 -4.82 -3.59 0.00 -1.04 -1.26 -5.00 114.28 100.97 1xfq n THR 70 Ca -0.16 -0.53 -0.22 0.00 -2.04 0.00 0.00 64.05 61.10 1xfq n THR 70 Cb 0.57 -4.02 -0.16 0.00 -1.82 0.00 0.00 70.33 64.90 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 -4.33 1.66 -0.25 8.00 -1.08 -1.26 -5.12 116.67 114.28 1xfq s ASP 71 Ca 0.02 -0.26 -0.09 0.00 -0.52 0.00 0.00 52.55 51.70 1xfq s ASP 71 Cb -0.00 0.04 0.11 0.00 -1.46 0.00 0.00 42.92 41.60 1xfq s ASP 71 CO 0.80 -0.31 0.56 -0.44 0.52 0.00 0.00 175.17 176.29 1xfq s SER 72 N 2.22 -0.77 -0.97 -0.34 0.01 -1.26 -5.10 113.70 107.49 1xfq s SER 72 Ca 0.04 1.33 -0.20 0.00 1.31 0.00 0.00 55.95 58.43 1xfq s SER 72 Cb -0.15 1.82 0.11 0.00 0.21 0.00 0.00 66.02 68.01 1xfq s SER 72 CO -0.09 -0.22 1.24 -2.16 0.41 0.00 0.00 173.24 172.42 1xfq s PRO 73 N 2.64 3.61 0.00 12.44 0.05 -1.26 -4.81 135.00 147.66 1xfq s PRO 73 Ca -0.05 -1.57 0.00 0.00 0.05 0.00 0.00 61.00 59.43 1xfq s PRO 73 Cb -0.11 -5.06 0.00 0.00 0.05 0.00 0.00 34.50 29.37 1xfq s PRO 73 CO -0.16 -1.91 0.00 0.39 0.05 0.00 0.00 177.00 175.36 1xfq n GLU 74 N 7.28 0.00 -4.14 4.56 -0.58 -1.26 -4.70 120.64 121.80 1xfq n GLU 74 Ca 0.27 0.00 -0.16 0.00 -0.42 0.00 0.00 57.16 56.85 1xfq n GLU 74 Cb 0.50 0.00 -0.12 0.00 -0.57 0.00 0.00 31.44 31.25 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 0.00 0.92 -0.09 -0.32 0.40 -1.26 -5.14 117.98 112.48 1xfq s PHE 75 Ca 0.00 -0.45 -0.04 0.00 -0.60 0.00 0.00 56.93 55.84 1xfq s PHE 75 Cb 0.00 -0.53 0.04 0.00 0.51 0.00 0.00 43.02 43.04 1xfq s PHE 75 CO 0.00 -0.02 0.20 1.52 0.70 0.00 0.00 175.22 177.63 1xfq s TYR 76 N -1.22 -0.26 -1.02 0.36 1.13 -1.26 -5.09 117.35 109.99 1xfq s TYR 76 Ca -0.05 0.66 -0.18 0.00 -1.41 0.00 0.00 57.07 56.09 1xfq s TYR 76 Cb -0.09 -0.02 0.14 0.00 -1.10 0.00 0.00 41.96 40.88 1xfq s TYR 76 CO 0.01 -0.21 1.25 0.20 -2.51 0.00 0.00 175.55 174.29 1xfq s GLY 77 N 1.27 2.02 -1.58 5.49 0.00 -1.26 -4.47 107.32 108.80 1xfq s GLY 77 Ca -0.09 -2.91 -0.05 0.00 0.00 0.00 0.00 44.72 41.67 1xfq s GLY 77 CO -0.07 2.08 0.25 0.58 0.00 0.00 0.00 173.10 175.93 1xfq n LYS 78 N 6.46 -1.67 -0.28 2.90 2.85 -1.26 -4.64 118.16 122.52 1xfq n LYS 78 Ca 0.29 0.20 0.22 0.00 -1.05 0.00 0.00 58.31 57.97 1xfq n LYS 78 Cb 0.47 -4.10 0.54 0.00 -0.65 0.00 0.00 35.03 31.30 1xfq n LYS 78 CO 0.00 0.00 0.00 0.35 -0.05 0.00 0.00 177.40 177.70 1xfq h PHE 79 N -1.65 0.52 -0.58 5.58 3.04 -1.98 0.24 116.94 122.10 1xfq h PHE 79 Ca -0.64 0.02 -0.11 0.00 3.98 0.00 0.00 57.97 61.22 1xfq h PHE 79 Cb 1.39 -0.15 -0.02 0.00 2.56 0.00 0.00 35.95 39.73 1xfq h PHE 79 CO 0.55 0.09 -0.06 -0.22 -2.02 0.00 0.00 178.31 176.65 1xfq h LYS 80 N 0.35 1.07 0.04 1.11 3.64 -1.97 -1.22 116.57 119.58 1xfq h LYS 80 Ca 0.53 -0.37 -0.23 0.00 -1.27 0.00 0.00 60.65 59.31 1xfq h LYS 80 Cb 1.43 -0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 33.15 1xfq h LYS 80 CO -0.20 1.07 -1.07 1.49 -2.27 0.00 0.00 179.45 178.47 1xfq h GLU 81 N 0.96 0.08 -0.65 1.90 4.81 -1.06 -3.19 114.58 117.43 1xfq h GLU 81 Ca 0.16 -0.13 0.02 0.00 -0.13 0.00 0.00 59.36 59.27 1xfq h GLU 81 Cb 0.63 0.05 -0.04 0.00 0.63 0.00 0.00 28.75 30.02 1xfq h GLU 81 CO 0.04 1.06 0.42 0.78 -0.73 0.00 0.00 179.01 180.58 1xfq h GLY 82 N 2.60 0.93 0.79 1.92 0.00 -0.24 0.61 103.07 109.67 1xfq h GLY 82 Ca -0.05 -0.32 -0.00 0.00 0.00 0.00 0.00 47.33 46.95 1xfq h GLY 82 CO 0.15 0.30 0.01 -2.08 0.00 0.00 0.00 176.54 174.92 1xfq h VAL 83 N 0.84 1.19 0.00 4.60 2.07 -1.30 -2.78 116.25 120.86 1xfq h VAL 83 Ca 0.25 -0.57 -0.10 0.00 0.82 0.00 0.00 66.70 67.10 1xfq h VAL 83 Cb -0.04 1.48 -0.01 0.00 -1.52 0.00 0.00 31.29 31.19 1xfq h VAL 83 CO -0.08 0.16 -0.48 0.00 0.02 0.00 0.00 177.57 177.19 1xfq h ALA 84 N 0.79 0.71 -0.20 1.67 0.00 -1.46 -2.50 119.26 118.27 1xfq h ALA 84 Ca 0.02 -0.42 -0.06 0.00 0.00 0.00 0.00 54.91 54.44 1xfq h ALA 84 Cb 0.24 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 1xfq h ALA 84 CO 0.00 0.57 -0.16 1.03 0.00 0.00 0.00 179.25 180.68 1xfq h SER 85 N 0.00 0.32 0.00 0.00 0.87 0.20 -3.47 113.55 111.47 1xfq h SER 85 Ca -0.01 -0.08 0.00 0.00 -1.23 0.00 0.00 61.79 60.47 1xfq h SER 85 Cb 1.35 -0.08 0.00 0.00 -0.44 0.00 0.00 62.40 63.22 1xfq h SER 85 CO 0.06 0.51 0.00 0.61 -0.53 0.00 0.00 176.83 177.47 1xfq n GLY 86 N -0.70 0.55 2.71 5.77 0.00 -0.94 -4.92 105.19 107.65 1xfq n GLY 86 Ca -0.00 -0.55 -0.08 0.00 0.00 0.00 0.00 46.02 45.38 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 1.01 -2.09 -4.58 1.61 0.23 -1.20 -5.06 115.26 105.18 1xfq n ASN 87 Ca 0.00 -3.15 -0.21 0.00 -0.53 0.00 0.00 54.58 50.69 1xfq n ASN 87 Cb 0.00 1.61 -0.09 0.00 -2.08 0.00 0.00 39.78 39.22 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 -2.38 2.73 -0.30 -4.53 0.20 -1.10 -4.76 118.68 108.54 1xfq s LEU 88 Ca 0.21 -1.20 -0.01 0.00 0.69 0.00 0.00 54.13 53.82 1xfq s LEU 88 Cb 0.31 -2.59 0.13 0.00 -0.43 0.00 0.00 46.19 43.61 1xfq s LEU 88 CO -0.07 -3.88 0.25 0.21 -0.29 0.00 0.00 176.35 172.56 1xfq s ASN 89 N 7.75 2.30 0.03 3.68 2.47 -1.19 0.49 114.94 130.47 1xfq s ASN 89 Ca 0.76 -1.12 -0.19 0.00 0.42 0.00 0.00 52.86 52.74 1xfq s ASN 89 Cb -0.04 0.18 0.04 0.00 -1.45 0.00 0.00 41.25 39.98 1xfq s ASN 89 CO 0.14 -0.39 0.42 -0.89 -3.72 0.00 0.00 177.10 172.67 1xfq s THR 90 N 2.09 0.05 -0.32 -5.21 2.01 0.20 -4.95 115.64 109.51 1xfq s THR 90 Ca 0.11 -0.42 -0.12 0.00 0.31 0.00 0.00 61.69 61.57 1xfq s THR 90 Cb -0.15 -0.91 -0.02 0.00 0.01 0.00 0.00 72.50 71.42 1xfq s THR 90 CO -0.29 -0.23 0.21 0.00 -0.69 0.00 0.00 174.62 173.62 1xfq s MET 91 N -2.25 3.53 -0.30 4.92 0.23 -1.25 -1.29 119.30 122.88 1xfq s MET 91 Ca -0.07 -0.61 -0.02 0.00 -1.03 0.00 0.00 55.69 53.96 1xfq s MET 91 Cb -0.01 -3.73 0.05 0.00 -1.53 0.00 0.00 34.83 29.61 1xfq s MET 91 CO -0.01 -0.40 -0.00 0.12 -2.03 0.00 0.00 175.02 172.70 1xfq s PHE 92 N 1.70 3.26 -0.32 3.16 5.36 0.33 -4.92 117.98 126.55 1xfq s PHE 92 Ca 0.06 -1.89 -0.10 0.00 -0.96 0.00 0.00 56.93 54.04 1xfq s PHE 92 Cb -0.17 -2.11 -0.00 0.00 -0.34 0.00 0.00 43.02 40.40 1xfq s PHE 92 CO 0.10 -0.81 0.16 -1.83 -1.46 0.00 0.00 175.22 171.38 1xfq s GLU 93 N 1.25 3.23 -0.11 10.12 -1.05 -1.26 -0.03 118.70 130.86 1xfq s GLU 93 Ca -0.05 -0.79 -0.01 0.00 -0.15 0.00 0.00 54.97 53.96 1xfq s GLU 93 Cb -0.20 -3.59 -0.03 0.00 -0.44 0.00 0.00 34.13 29.87 1xfq s GLU 93 CO -0.01 -0.47 -0.05 -0.47 0.95 0.00 0.00 175.26 175.21 1xfq s TYR 94 N 1.60 3.00 -0.42 4.83 6.14 -0.36 -4.91 117.35 127.24 1xfq s TYR 94 Ca 0.04 -0.11 -0.17 0.00 0.64 0.00 0.00 57.07 57.47 1xfq s TYR 94 Cb -0.17 -1.83 0.02 0.00 0.42 0.00 0.00 41.96 40.40 1xfq s TYR 94 CO 0.06 0.18 0.42 0.99 0.64 0.00 0.00 175.55 177.85 1xfq s THR 95 N -0.31 5.11 -1.27 4.34 2.01 -1.26 -0.65 115.64 123.61 1xfq s THR 95 Ca 0.05 -0.38 -0.19 0.00 0.31 0.00 0.00 61.69 61.47 1xfq s THR 95 Cb -0.13 -4.03 0.02 0.00 0.01 0.00 0.00 72.50 68.38 1xfq s THR 95 CO 0.02 -0.41 1.82 0.49 -0.69 0.00 0.00 174.62 175.85 1xfq n PHE 96 N 5.55 4.04 -3.68 4.92 3.72 0.11 -4.84 117.46 127.28 1xfq n PHE 96 Ca -0.08 -2.44 -0.37 0.00 -0.05 0.00 0.00 57.45 54.51 1xfq n PHE 96 Cb 0.47 -2.62 -0.10 0.00 -0.94 0.00 0.00 39.48 36.29 1xfq n PHE 96 CO 0.00 0.00 0.00 0.34 -0.05 0.00 0.00 176.76 177.05 1xfq s ASP 97 N 4.83 5.91 0.04 4.37 2.15 -1.26 -2.58 116.67 130.13 1xfq s ASP 97 Ca 0.58 0.02 0.00 0.00 0.43 0.00 0.00 52.55 53.58 1xfq s ASP 97 Cb 0.03 -2.07 0.00 0.00 -0.30 0.00 0.00 42.92 40.58 1xfq s ASP 97 CO 0.09 0.02 0.00 0.00 -0.17 0.00 0.00 175.17 175.11 1xfq n TYR 98 N 4.58 -2.22 -2.15 -5.34 4.19 -1.26 -5.00 117.16 109.95 1xfq n TYR 98 Ca -0.15 0.14 -0.06 0.00 3.31 0.00 0.00 57.90 61.15 1xfq n TYR 98 Cb 0.52 0.79 -0.02 0.00 0.49 0.00 0.00 39.34 41.12 1xfq n TYR 98 CO 0.00 0.00 0.00 0.94 0.91 0.00 0.00 176.86 178.71 1xfq n GLN 99 N -2.60 0.31 -0.15 2.98 -0.06 -1.26 -5.12 117.38 111.47 1xfq n GLN 99 Ca 0.00 -1.06 0.00 0.00 -2.00 0.00 0.00 57.00 53.94 1xfq n GLN 99 Cb 0.00 0.48 0.00 0.00 -4.06 0.00 0.00 30.24 26.66 1xfq n GLN 99 CO 0.00 0.00 0.00 -0.12 -0.20 0.00 0.00 177.06 176.74 1xfq n MET 100 N -0.34 0.00 -2.61 3.69 1.56 -1.26 -5.16 117.12 113.00 1xfq n MET 100 Ca -0.25 0.00 -0.32 0.00 -0.27 0.00 0.00 57.70 56.85 1xfq n MET 100 Cb 0.74 0.00 -0.05 0.00 2.15 0.00 0.00 33.22 36.06 1xfq n MET 100 CO 0.00 0.00 0.00 0.95 -0.73 0.00 0.00 175.97 176.19 1xfq s THR 101 N -2.16 4.49 -0.68 1.12 -4.23 -1.26 -4.94 115.64 107.98 1xfq s THR 101 Ca 0.00 1.29 -0.26 0.00 -1.18 0.00 0.00 61.69 61.54 1xfq s THR 101 Cb 0.00 -3.67 -0.09 0.00 1.34 0.00 0.00 72.50 70.08 1xfq s THR 101 CO 0.00 -0.52 2.29 -2.84 -0.54 0.00 0.00 174.62 173.02 1xfq s PRO 102 N -3.67 2.00 -0.69 3.99 0.02 -1.26 -4.68 135.00 130.71 1xfq s PRO 102 Ca 0.60 0.74 -0.20 0.00 0.02 0.00 0.00 61.00 62.16 1xfq s PRO 102 Cb -0.10 -4.70 0.10 0.00 0.02 0.00 0.00 34.50 29.82 1xfq s PRO 102 CO 0.23 -3.71 0.90 0.99 -0.33 0.00 0.00 177.00 175.08 1xfq s THR 103 N 12.69 4.60 -0.35 0.99 2.01 -1.07 -4.83 115.64 129.68 1xfq s THR 103 Ca 0.89 -0.86 -0.26 0.00 0.31 0.00 0.00 61.69 61.77 1xfq s THR 103 Cb -0.14 -4.63 0.01 0.00 0.01 0.00 0.00 72.50 67.75 1xfq s THR 103 CO 0.15 -1.35 0.91 -0.75 -0.69 0.00 0.00 174.62 172.90 1xfq s LYS 104 N 3.24 3.89 0.23 4.92 2.20 -1.26 0.10 119.74 133.05 1xfq s LYS 104 Ca 0.20 0.63 0.05 0.00 -0.36 0.00 0.00 55.97 56.50 1xfq s LYS 104 Cb -0.17 -3.78 -0.03 0.00 -1.51 0.00 0.00 37.83 32.34 1xfq s LYS 104 CO 0.05 -0.89 0.31 0.14 -0.36 0.00 0.00 175.35 174.60 1xfq s VAL 105 N 3.39 5.08 -0.11 4.02 -7.23 0.17 -0.14 120.40 125.58 1xfq s VAL 105 Ca 0.38 -1.04 0.01 0.00 -1.81 0.00 0.00 61.98 59.52 1xfq s VAL 105 Cb -0.12 -3.74 0.02 0.00 0.56 0.00 0.00 36.38 33.10 1xfq s VAL 105 CO 0.17 -0.30 -0.12 -0.54 -0.31 0.00 0.00 175.10 174.01 1xfq s LYS 106 N -3.83 1.89 -0.47 4.82 1.02 0.13 -1.22 119.74 122.09 1xfq s LYS 106 Ca 0.34 -0.42 -0.12 0.00 0.02 0.00 0.00 55.97 55.78 1xfq s LYS 106 Cb -0.09 -1.73 0.10 0.00 -0.52 0.00 0.00 37.83 35.58 1xfq s LYS 106 CO 0.28 -0.15 0.37 0.08 -0.92 0.00 0.00 175.35 175.00 1xfq s VAL 107 N 1.28 4.71 -0.56 3.17 1.01 0.95 -1.31 120.40 129.65 1xfq s VAL 107 Ca -0.02 -1.41 -0.19 0.00 0.00 0.00 0.00 61.98 60.36 1xfq s VAL 107 Cb -0.14 -3.94 0.08 0.00 0.00 0.00 0.00 36.38 32.39 1xfq s VAL 107 CO -0.05 -0.66 0.68 -2.28 0.00 0.00 0.00 175.10 172.79 1xfq s HIS 108 N 1.51 3.01 -0.22 5.22 2.46 0.28 -0.52 115.29 127.03 1xfq s HIS 108 Ca 0.04 -0.76 0.02 0.00 0.47 0.00 0.00 55.06 54.83 1xfq s HIS 108 Cb -0.26 -3.81 0.04 0.00 -0.13 0.00 0.00 32.58 28.43 1xfq s HIS 108 CO 0.03 -1.19 -0.15 1.41 -2.47 0.00 0.00 174.74 172.37 1xfq s MET 109 N 2.70 2.57 -0.02 2.88 1.75 -0.41 0.04 119.30 128.80 1xfq s MET 109 Ca 0.13 -1.07 0.02 0.00 -1.25 0.00 0.00 55.69 53.52 1xfq s MET 109 Cb -0.22 -2.71 0.01 0.00 2.84 0.00 0.00 34.83 34.75 1xfq s MET 109 CO 0.09 -0.39 -0.06 -1.59 -0.65 0.00 0.00 175.02 172.41 1xfq s LYS 110 N 1.21 0.73 -0.16 4.11 -2.85 -1.01 -0.62 119.74 121.14 1xfq s LYS 110 Ca -0.02 -0.20 -0.31 0.00 -1.00 0.00 0.00 55.97 54.43 1xfq s LYS 110 Cb -0.17 -0.71 -0.09 0.00 -2.06 0.00 0.00 37.83 34.81 1xfq s LYS 110 CO -0.09 0.06 2.09 1.17 0.10 0.00 0.00 175.35 178.68 1xfq n LYS 111 N 3.40 2.04 -1.79 1.78 4.81 0.18 0.73 118.16 129.30 1xfq n LYS 111 Ca -0.19 0.66 -0.39 0.00 -0.87 0.00 0.00 58.31 57.52 1xfq n LYS 111 Cb 0.54 -2.92 0.03 0.00 0.02 0.00 0.00 35.03 32.71 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 6.39 2.93 -0.61 3.14 0.00 0.20 -4.87 121.76 128.94 1xfq s ALA 112 Ca 0.98 1.37 0.19 0.00 0.00 0.00 0.00 51.96 54.50 1xfq s ALA 112 Cb -0.53 -3.57 0.83 0.00 0.00 0.00 0.00 23.12 19.85 1xfq s ALA 112 CO 0.43 -1.33 1.57 1.28 0.00 0.00 0.00 175.76 177.72 1xfq n LEU 113 N -0.81 0.42 0.15 0.00 7.99 -1.26 -1.14 117.00 122.35 1xfq n LEU 113 Ca 0.09 0.63 0.05 0.00 -0.01 0.00 0.00 56.01 56.77 1xfq n LEU 113 Cb 0.44 -0.60 0.49 0.00 -0.11 0.00 0.00 43.42 43.65 1xfq n LEU 113 CO 0.54 -0.55 1.01 0.28 -1.51 0.00 0.00 177.39 177.17 1xfq h SER 114 N 0.00 0.18 0.00 -1.43 0.02 -1.92 -3.48 113.55 106.92 1xfq h SER 114 Ca 0.00 -0.02 0.00 0.00 -0.84 0.00 0.00 61.79 60.93 1xfq h SER 114 Cb 0.24 -0.05 0.00 0.00 0.14 0.00 0.00 62.40 62.73 1xfq h SER 114 CO 0.00 0.22 0.00 0.61 -1.14 0.00 0.00 176.83 176.52 1xfq n GLY 115 N -1.25 1.36 2.35 -3.77 0.00 -0.29 -4.91 105.19 98.68 1xfq n GLY 115 Ca -0.01 -0.58 -0.23 0.00 0.00 0.00 0.00 46.02 45.20 1xfq n GLY 115 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1xfq n ASP 116 N 0.00 6.25 -3.84 1.61 9.92 -1.26 -4.46 116.55 124.77 1xfq n ASP 116 Ca 0.00 -3.06 -0.09 0.00 -0.53 0.00 0.00 54.79 51.10 1xfq n ASP 116 Cb 0.00 -1.25 -0.07 0.00 -0.64 0.00 0.00 41.12 39.16 1xfq n ASP 116 CO 0.00 0.00 0.00 -0.94 0.13 0.00 0.00 177.20 176.39 1xfq s SER 117 N 0.63 0.08 -0.01 -2.24 1.04 -1.26 -1.37 113.70 110.58 1xfq s SER 117 Ca 0.57 -0.59 0.01 0.00 0.48 0.00 0.00 55.95 56.42 1xfq s SER 117 Cb 0.36 0.34 0.00 0.00 0.10 0.00 0.00 66.02 66.82 1xfq s SER 117 CO -0.16 -0.72 -0.03 -0.31 0.98 0.00 0.00 173.24 173.00 1xfq s TYR 118 N -3.70 0.30 0.56 5.02 1.51 0.25 0.60 117.35 121.89 1xfq s TYR 118 Ca 0.04 -0.05 -0.06 0.00 -1.01 0.00 0.00 57.07 55.99 1xfq s TYR 118 Cb 0.04 -0.24 -0.01 0.00 -0.11 0.00 0.00 41.96 41.64 1xfq s TYR 118 CO -0.10 -0.03 0.88 -1.58 -1.11 0.00 0.00 175.55 173.61 1xfq s TRP 119 N 0.16 3.41 -0.32 2.71 0.52 0.22 -1.09 118.94 124.55 1xfq s TRP 119 Ca -0.01 0.80 -0.01 0.00 0.02 0.00 0.00 56.10 56.89 1xfq s TRP 119 Cb -0.04 -2.59 0.11 0.00 -1.15 0.00 0.00 33.47 29.80 1xfq s TRP 119 CO -0.00 -0.62 0.14 0.08 0.02 0.00 0.00 176.95 176.56 1xfq s VAL 120 N -2.94 0.57 -0.46 4.03 1.01 0.29 -2.41 120.40 120.49 1xfq s VAL 120 Ca 0.52 -1.39 -0.13 0.00 0.00 0.00 0.00 61.98 60.98 1xfq s VAL 120 Cb -0.11 -1.44 0.08 0.00 0.00 0.00 0.00 36.38 34.92 1xfq s VAL 120 CO 0.46 -0.76 0.36 -0.36 0.00 0.00 0.00 175.10 174.81 1xfq s PHE 121 N 1.54 3.28 0.17 5.22 0.40 0.11 -1.68 117.98 127.02 1xfq s PHE 121 Ca 0.12 -1.19 -0.09 0.00 -0.60 0.00 0.00 56.93 55.17 1xfq s PHE 121 Cb -0.18 -3.19 -0.06 0.00 0.51 0.00 0.00 43.02 40.09 1xfq s PHE 121 CO -0.22 -0.85 0.47 0.54 0.70 0.00 0.00 175.22 175.86 1xfq s VAL 122 N 1.56 5.02 0.14 -0.44 0.11 -0.87 -0.56 120.40 125.37 1xfq s VAL 122 Ca 0.04 0.38 -0.12 0.00 -2.93 0.00 0.00 61.98 59.34 1xfq s VAL 122 Cb -0.25 -3.64 0.01 0.00 -1.53 0.00 0.00 36.38 30.98 1xfq s VAL 122 CO 0.05 0.06 0.33 -0.54 -3.33 0.00 0.00 175.10 171.66 1xfq s LYS 123 N -2.52 1.09 0.04 1.54 1.02 -0.43 -0.09 119.74 120.39 1xfq s LYS 123 Ca 0.42 -0.95 0.07 0.00 0.02 0.00 0.00 55.97 55.53 1xfq s LYS 123 Cb -0.12 0.41 -0.02 0.00 -0.52 0.00 0.00 37.83 37.58 1xfq s LYS 123 CO 0.21 -0.41 -0.20 -0.98 -0.92 0.00 0.00 175.35 173.05 1xfq s ARG 124 N -3.88 1.38 0.00 1.68 1.70 -1.24 0.22 118.95 118.81 1xfq s ARG 124 Ca 0.09 -0.92 0.00 0.00 -0.47 0.00 0.00 55.73 54.43 1xfq s ARG 124 Cb 0.03 -1.48 0.00 0.00 -0.57 0.00 0.00 34.95 32.93 1xfq s ARG 124 CO -0.06 0.38 0.00 0.28 -1.08 0.00 0.00 175.30 174.82