#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 3.57 0.06 -1.18 0.00 -1.26 -5.05 121.76 117.89 1xfq s ALA 27 Ca 0.00 -2.27 -0.28 0.00 0.00 0.00 0.00 51.96 49.41 1xfq s ALA 27 Cb 0.00 -3.10 -0.05 0.00 0.00 0.00 0.00 23.12 19.97 1xfq s ALA 27 CO 0.00 -1.82 0.89 -0.06 0.00 0.00 0.00 175.76 174.77 1xfq s PHE 28 N 1.61 3.74 0.00 0.00 0.08 -1.26 -4.92 117.98 117.23 1xfq s PHE 28 Ca 0.04 1.65 0.00 0.00 0.12 0.00 0.00 56.93 58.74 1xfq s PHE 28 Cb -0.26 -2.99 0.00 0.00 -0.57 0.00 0.00 43.02 39.20 1xfq s PHE 28 CO 0.05 0.17 0.00 0.41 -0.10 0.00 0.00 175.22 175.75 1xfq n GLY 29 N 2.49 0.98 3.03 4.36 0.00 -1.26 -4.88 105.19 109.91 1xfq n GLY 29 Ca 0.02 -0.26 -0.31 0.00 0.00 0.00 0.00 46.02 45.47 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 -1.00 1.94 -0.07 4.61 0.00 -1.19 -3.57 121.76 122.48 1xfq s ALA 30 Ca 0.00 -0.98 0.01 0.00 0.00 0.00 0.00 51.96 50.99 1xfq s ALA 30 Cb 0.00 -1.10 -0.03 0.00 0.00 0.00 0.00 23.12 22.00 1xfq s ALA 30 CO 0.00 -0.42 -0.09 -1.50 0.00 0.00 0.00 175.76 173.75 1xfq s ILE 31 N 1.45 3.49 -0.17 0.00 -1.16 -0.90 -1.55 121.20 122.35 1xfq s ILE 31 Ca 0.04 -0.55 -0.04 0.00 -0.51 0.00 0.00 60.65 59.59 1xfq s ILE 31 Cb -0.13 -2.42 -0.02 0.00 0.61 0.00 0.00 42.46 40.50 1xfq s ILE 31 CO -0.11 0.59 -0.04 0.00 -2.81 0.00 0.00 174.94 172.57 1xfq s GLN 32 N -0.64 3.58 0.26 3.50 -2.07 0.15 0.57 119.66 125.01 1xfq s GLN 32 Ca 0.10 -0.55 0.11 0.00 -1.82 0.00 0.00 55.36 53.20 1xfq s GLN 32 Cb -0.11 -2.94 -0.05 0.00 -1.09 0.00 0.00 33.01 28.82 1xfq s GLN 32 CO 0.02 0.11 -0.17 -0.48 -1.32 0.00 0.00 175.29 173.45 1xfq s LEU 33 N 0.70 2.68 0.38 2.60 0.05 -0.42 -1.47 118.68 123.19 1xfq s LEU 33 Ca -0.02 -0.93 -0.15 0.00 0.05 0.00 0.00 54.13 53.08 1xfq s LEU 33 Cb -0.14 -1.23 -0.09 0.00 -2.05 0.00 0.00 46.19 42.68 1xfq s LEU 33 CO 0.02 0.05 0.81 1.51 -0.55 0.00 0.00 176.35 178.19 1xfq s ASP 34 N -3.40 6.73 0.00 1.48 1.47 0.24 0.52 116.67 123.71 1xfq s ASP 34 Ca 0.29 1.35 0.10 0.00 1.18 0.00 0.00 52.55 55.47 1xfq s ASP 34 Cb -0.06 -2.40 0.61 0.00 -0.34 0.00 0.00 42.92 40.73 1xfq s ASP 34 CO 0.15 -0.32 1.14 0.61 0.68 0.00 0.00 175.17 177.43 1xfq n GLY 35 N -0.76 -0.66 0.14 2.12 0.00 -0.77 -2.51 105.19 102.74 1xfq n GLY 35 Ca 0.04 -0.06 -0.21 0.00 0.00 0.00 0.00 46.02 45.79 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 0.44 0.00 1.61 3.58 -1.92 -3.48 116.42 116.65 1xfq h ASP 36 Ca 0.00 -0.89 0.00 0.00 0.42 0.00 0.00 57.03 56.56 1xfq h ASP 36 Cb 0.00 -0.14 0.00 0.00 1.72 0.00 0.00 39.33 40.91 1xfq h ASP 36 CO 0.00 1.79 0.00 0.61 -2.88 0.00 0.00 179.24 178.76 1xfq n GLY 37 N 1.94 0.27 3.06 -0.78 0.00 -1.04 -5.08 105.19 103.55 1xfq n GLY 37 Ca -0.29 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.62 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 -0.42 0.67 -0.23 1.61 0.01 -1.24 -4.75 114.94 110.60 1xfq s ASN 38 Ca 0.00 -0.65 -0.15 0.00 -0.71 0.00 0.00 52.86 51.35 1xfq s ASN 38 Cb 0.00 0.08 -0.04 0.00 0.41 0.00 0.00 41.25 41.70 1xfq s ASN 38 CO 0.00 -0.31 0.38 -0.63 -1.51 0.00 0.00 177.10 175.02 1xfq s ILE 39 N -2.00 5.20 -0.22 0.60 -1.09 0.12 -0.59 121.20 123.20 1xfq s ILE 39 Ca -0.07 0.63 -0.13 0.00 -2.23 0.00 0.00 60.65 58.85 1xfq s ILE 39 Cb -0.06 -3.71 -0.09 0.00 -1.58 0.00 0.00 42.46 37.02 1xfq s ILE 39 CO -0.02 0.22 -0.31 -0.11 -1.23 0.00 0.00 174.94 173.49 1xfq n LEU 40 N 4.79 1.73 -3.69 2.97 7.94 -0.90 -3.40 117.00 126.44 1xfq n LEU 40 Ca -0.09 0.30 -0.17 0.00 -1.11 0.00 0.00 56.01 54.94 1xfq n LEU 40 Cb 0.51 -0.71 -0.16 0.00 0.53 0.00 0.00 43.42 43.59 1xfq n LEU 40 CO 0.39 0.33 -0.26 -1.58 -1.11 0.00 0.00 177.39 175.15 1xfq s GLN 41 N -2.52 0.02 -0.34 1.96 0.74 -0.54 -4.88 119.66 114.10 1xfq s GLN 41 Ca -0.32 0.47 -0.02 0.00 0.05 0.00 0.00 55.36 55.53 1xfq s GLN 41 Cb 0.11 -0.30 0.07 0.00 1.10 0.00 0.00 33.01 33.99 1xfq s GLN 41 CO 0.42 -0.28 0.08 -0.47 -0.55 0.00 0.00 175.29 174.49 1xfq s TYR 42 N 1.98 3.39 -0.91 1.67 6.14 -1.26 0.30 117.35 128.66 1xfq s TYR 42 Ca 0.00 -2.04 -0.23 0.00 0.64 0.00 0.00 57.07 55.44 1xfq s TYR 42 Cb -0.12 -2.52 0.06 0.00 0.42 0.00 0.00 41.96 39.79 1xfq s TYR 42 CO -0.05 -0.86 1.32 -0.80 0.64 0.00 0.00 175.55 175.81 1xfq s ASN 43 N 1.45 6.40 -0.24 4.32 0.01 -0.59 -4.70 114.94 121.58 1xfq s ASN 43 Ca 0.00 -1.23 -0.15 0.00 -0.71 0.00 0.00 52.86 50.76 1xfq s ASN 43 Cb -0.21 -2.53 -0.10 0.00 0.41 0.00 0.00 41.25 38.82 1xfq s ASN 43 CO -0.02 -1.53 -0.32 0.00 -1.51 0.00 0.00 177.10 173.72 1xfq n ALA 44 N 8.60 1.07 -3.42 0.60 0.00 -1.26 -3.15 120.51 122.94 1xfq n ALA 44 Ca 0.21 -0.98 -0.08 0.00 0.00 0.00 0.00 53.44 52.59 1xfq n ALA 44 Cb 0.50 0.07 -0.08 0.00 0.00 0.00 0.00 19.45 19.94 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 -2.62 -1.18 0.08 0.00 0.00 -1.26 -4.91 121.76 111.87 1xfq s ALA 45 Ca -0.35 1.13 -0.31 0.00 0.00 0.00 0.00 51.96 52.44 1xfq s ALA 45 Cb 0.11 -1.61 -0.09 0.00 0.00 0.00 0.00 23.12 21.53 1xfq s ALA 45 CO 0.47 -1.13 1.82 -1.21 0.00 0.00 0.00 175.76 175.71 1xfq s GLU 46 N 2.58 4.15 0.00 0.00 8.01 -1.26 -1.98 118.70 130.21 1xfq s GLU 46 Ca 0.09 2.53 0.00 0.00 0.01 0.00 0.00 54.97 57.60 1xfq s GLU 46 Cb -0.14 -3.75 0.00 0.00 -4.31 0.00 0.00 34.13 25.93 1xfq s GLU 46 CO -0.15 -0.85 0.00 0.41 0.01 0.00 0.00 175.26 174.68 1xfq n GLY 47 N 4.25 0.78 3.60 -1.39 0.00 -1.26 -5.05 105.19 106.13 1xfq n GLY 47 Ca 0.18 -0.36 -0.41 0.00 0.00 0.00 0.00 46.02 45.44 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 -2.32 6.43 -0.45 1.61 -1.08 -0.84 -4.96 116.67 115.06 1xfq s ASP 48 Ca 0.00 0.38 0.03 0.00 -0.52 0.00 0.00 52.55 52.44 1xfq s ASP 48 Cb 0.00 -2.30 0.46 0.00 -1.46 0.00 0.00 42.92 39.63 1xfq s ASP 48 CO 0.00 -0.39 1.57 2.30 0.52 0.00 0.00 175.17 179.16 1xfq n ILE 49 N 5.30 3.00 -3.54 4.11 -5.35 -1.26 -4.98 119.36 116.63 1xfq n ILE 49 Ca -0.03 -3.58 -0.23 0.00 -0.27 0.00 0.00 62.75 58.65 1xfq n ILE 49 Cb 0.49 -1.09 -0.01 0.00 -1.74 0.00 0.00 39.64 37.29 1xfq n ILE 49 CO 0.00 0.00 0.00 0.28 -1.76 0.00 0.00 176.55 175.07 1xfq s THR 50 N -4.60 5.03 -0.52 7.28 -1.32 -1.26 -5.07 115.64 115.18 1xfq s THR 50 Ca 0.56 -0.66 -0.14 0.00 -1.21 0.00 0.00 61.69 60.25 1xfq s THR 50 Cb 0.45 -3.81 0.13 0.00 -1.51 0.00 0.00 72.50 67.76 1xfq s THR 50 CO 0.02 -0.45 0.46 -0.83 -2.21 0.00 0.00 174.62 171.60 1xfq s GLY 51 N -4.04 2.08 -0.37 6.08 0.00 -1.26 -5.03 107.32 104.78 1xfq s GLY 51 Ca 0.39 -2.55 -0.22 0.00 0.00 0.00 0.00 44.72 42.35 1xfq s GLY 51 CO 0.34 1.17 0.70 0.50 0.00 0.00 0.00 173.10 175.81 1xfq s ARG 52 N 1.51 3.65 0.19 2.90 0.52 -1.26 -5.02 118.95 121.45 1xfq s ARG 52 Ca 0.04 0.10 -0.31 0.00 -0.52 0.00 0.00 55.73 55.04 1xfq s ARG 52 Cb -0.29 -3.83 -0.09 0.00 0.52 0.00 0.00 34.95 31.26 1xfq s ARG 52 CO 0.02 -0.83 1.46 0.16 0.02 0.00 0.00 175.30 176.13 1xfq s ASP 53 N 1.85 6.69 0.00 0.23 -4.77 -1.26 -4.88 116.67 114.53 1xfq s ASP 53 Ca 0.27 2.56 0.00 0.00 -3.30 0.00 0.00 52.55 52.08 1xfq s ASP 53 Cb -0.14 -2.61 0.00 0.00 -1.09 0.00 0.00 42.92 39.09 1xfq s ASP 53 CO 0.16 -0.71 0.49 -2.65 0.70 0.00 0.00 175.17 173.16 1xfq n PRO 54 N 3.20 0.87 -0.62 2.11 -0.02 -1.26 -3.87 135.00 135.41 1xfq n PRO 54 Ca 0.10 0.00 -0.02 0.00 -2.02 0.00 0.00 63.50 61.56 1xfq n PRO 54 Cb 0.40 -1.39 0.20 0.00 -0.02 0.00 0.00 33.50 32.70 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 -0.00 2.84 0.00 -0.52 5.02 -1.26 -4.54 118.16 119.71 1xfq n LYS 55 Ca 0.00 -1.89 0.00 0.00 -2.02 0.00 0.00 58.31 54.40 1xfq n LYS 55 Cb 0.19 -1.89 0.00 0.00 -0.02 0.00 0.00 35.03 33.32 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 0.09 0.00 0.00 1.97 6.02 -1.25 -5.08 117.38 119.13 1xfq n GLN 56 Ca 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 57.22 1xfq n GLN 56 Cb 0.96 0.00 0.00 0.00 1.02 0.00 0.00 30.24 32.22 1xfq n GLN 56 CO 0.00 0.00 0.00 1.33 -1.01 0.00 0.00 177.06 177.38 1xfq n VAL 57 N -0.30 0.00 -2.42 5.09 0.24 -1.26 -5.00 118.33 114.68 1xfq n VAL 57 Ca 0.00 0.00 -0.34 0.00 -2.04 0.00 0.00 64.34 61.96 1xfq n VAL 57 Cb 0.00 -0.36 -0.02 0.00 -1.47 0.00 0.00 33.84 31.99 1xfq n VAL 57 CO 0.00 0.00 0.00 -0.51 -2.14 0.00 0.00 176.83 174.18 1xfq s ILE 58 N -1.55 3.84 0.00 1.34 2.07 -1.26 -3.33 121.20 122.31 1xfq s ILE 58 Ca 0.00 1.06 0.00 0.00 -1.41 0.00 0.00 60.65 60.30 1xfq s ILE 58 Cb 0.00 -3.45 0.00 0.00 0.13 0.00 0.00 42.46 39.14 1xfq s ILE 58 CO 0.00 -0.33 0.00 0.61 -1.91 0.00 0.00 174.94 173.31 1xfq n GLY 59 N -0.50 0.57 3.59 1.50 0.00 -1.26 -4.00 105.19 105.09 1xfq n GLY 59 Ca 0.09 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.69 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 -0.01 3.56 -0.32 1.61 2.47 -1.21 -4.90 119.74 120.95 1xfq s LYS 60 Ca 0.00 0.35 -0.01 0.00 -1.56 0.00 0.00 55.97 54.75 1xfq s LYS 60 Cb 0.00 -3.99 0.13 0.00 -1.46 0.00 0.00 37.83 32.51 1xfq s LYS 60 CO 0.00 -1.61 0.23 -0.80 0.16 0.00 0.00 175.35 173.33 1xfq s ASN 61 N 2.90 2.49 -0.28 1.43 0.02 -1.26 0.11 114.94 120.35 1xfq s ASN 61 Ca 0.45 -1.37 0.01 0.00 -1.02 0.00 0.00 52.86 50.93 1xfq s ASN 61 Cb -0.08 0.04 0.15 0.00 0.02 0.00 0.00 41.25 41.39 1xfq s ASN 61 CO 0.27 -0.37 0.40 0.12 0.02 0.00 0.00 177.10 177.54 1xfq s PHE 62 N 1.86 -0.94 -1.25 2.20 2.19 -1.26 -5.03 117.98 115.74 1xfq s PHE 62 Ca 0.12 0.43 0.10 0.00 0.33 0.00 0.00 56.93 57.92 1xfq s PHE 62 Cb -0.17 -0.12 0.42 0.00 -1.31 0.00 0.00 43.02 41.84 1xfq s PHE 62 CO -0.23 -0.92 1.26 1.19 1.83 0.00 0.00 175.22 178.35 1xfq n PHE 63 N 5.35 0.89 -4.42 10.12 3.72 -1.26 -4.72 117.46 127.14 1xfq n PHE 63 Ca -0.01 -0.35 -0.23 0.00 -0.05 0.00 0.00 57.45 56.82 1xfq n PHE 63 Cb 0.49 -0.18 -0.10 0.00 -0.94 0.00 0.00 39.48 38.75 1xfq n PHE 63 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 1xfq s LYS 64 N -1.73 1.53 0.00 -1.08 -0.14 -1.26 -4.85 119.74 112.22 1xfq s LYS 64 Ca 0.30 -1.66 0.00 0.00 -1.36 0.00 0.00 55.97 53.24 1xfq s LYS 64 Cb 0.19 -1.57 0.00 0.00 -1.68 0.00 0.00 37.83 34.78 1xfq s LYS 64 CO 0.14 0.29 0.00 -3.47 -0.76 0.00 0.00 175.35 171.55 1xfq n ASP 65 N -0.38 0.00 -3.74 2.83 -0.08 -1.26 -4.61 116.55 109.31 1xfq n ASP 65 Ca -0.07 0.00 -0.22 0.00 -1.51 0.00 0.00 54.79 52.99 1xfq n ASP 65 Cb 0.59 0.00 0.02 0.00 2.34 0.00 0.00 41.12 44.08 1xfq n ASP 65 CO 0.00 0.00 0.00 0.52 0.12 0.00 0.00 177.20 177.84 1xfq n VAL 66 N 0.00 -4.26 -0.10 5.18 0.31 -1.26 -4.93 118.33 113.27 1xfq n VAL 66 Ca 0.00 -0.50 -0.22 0.00 -0.01 0.00 0.00 64.34 63.62 1xfq n VAL 66 Cb 0.00 -3.62 -0.07 0.00 -0.91 0.00 0.00 33.84 29.24 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 -4.29 1.68 -1.89 3.52 0.00 -1.26 -4.87 120.51 113.40 1xfq n ALA 67 Ca -0.30 -0.81 -0.39 0.00 0.00 0.00 0.00 53.44 51.94 1xfq n ALA 67 Cb 0.68 0.23 -0.03 0.00 0.00 0.00 0.00 19.45 20.33 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 -2.37 2.61 -0.09 0.00 0.04 -1.26 -4.94 135.00 128.99 1xfq s PRO 68 Ca -0.28 1.01 -0.01 0.00 0.04 0.00 0.00 61.00 61.75 1xfq s PRO 68 Cb 0.11 -4.41 0.03 0.00 0.04 0.00 0.00 34.50 30.27 1xfq s PRO 68 CO 0.36 -2.72 -0.01 0.00 0.04 0.00 0.00 177.00 174.67 1xfq n THR 70 N 5.10 3.63 -2.48 0.00 -2.24 -1.26 -4.89 114.28 112.14 1xfq n THR 70 Ca -0.08 -2.60 -0.40 0.00 -2.27 0.00 0.00 64.05 58.69 1xfq n THR 70 Cb 0.50 -1.95 -0.03 0.00 -2.10 0.00 0.00 70.33 66.75 1xfq n THR 70 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1xfq s ASP 71 N 1.19 6.10 -0.06 3.42 -1.08 -1.26 -4.95 116.67 120.03 1xfq s ASP 71 Ca 0.63 -0.60 0.01 0.00 -0.52 0.00 0.00 52.55 52.07 1xfq s ASP 71 Cb 0.30 -2.56 0.02 0.00 -1.46 0.00 0.00 42.92 39.22 1xfq s ASP 71 CO -0.10 -1.86 -0.08 -0.55 0.52 0.00 0.00 175.17 173.10 1xfq s SER 72 N 4.66 1.35 -0.60 -0.34 0.15 -1.26 -5.04 113.70 112.61 1xfq s SER 72 Ca 0.42 -0.20 -0.05 0.00 0.70 0.00 0.00 55.95 56.82 1xfq s SER 72 Cb -0.07 -0.62 -0.07 0.00 -1.71 0.00 0.00 66.02 63.55 1xfq s SER 72 CO 0.09 -0.02 2.03 -2.65 1.20 0.00 0.00 173.24 173.89 1xfq n PRO 73 N 4.01 1.65 0.18 5.44 -0.02 -1.26 -4.54 135.00 140.47 1xfq n PRO 73 Ca -0.23 -1.13 -0.08 0.00 -2.02 0.00 0.00 63.50 60.04 1xfq n PRO 73 Cb 0.51 -2.23 -0.04 0.00 -0.02 0.00 0.00 33.50 31.73 1xfq n PRO 73 CO 0.00 0.00 0.00 0.93 1.98 0.00 0.00 175.50 178.41 1xfq h GLU 74 N 5.92 -0.47 0.00 -0.52 4.39 -1.97 -3.41 114.58 118.51 1xfq h GLU 74 Ca 0.35 0.03 -0.08 0.00 0.34 0.00 0.00 59.36 60.01 1xfq h GLU 74 Cb 0.32 0.11 -0.16 0.00 -0.10 0.00 0.00 28.75 28.91 1xfq h GLU 74 CO 1.12 -0.31 -0.71 1.19 -1.16 0.00 0.00 179.01 179.13 1xfq n PHE 75 N -3.94 0.00 -1.98 4.33 3.01 -1.26 -5.10 117.46 112.52 1xfq n PHE 75 Ca -0.06 -0.28 -0.42 0.00 1.01 0.00 0.00 57.45 57.70 1xfq n PHE 75 Cb 0.19 -0.10 -0.03 0.00 -0.01 0.00 0.00 39.48 39.54 1xfq n PHE 75 CO 0.00 0.00 0.00 0.71 1.01 0.00 0.00 176.76 178.48 1xfq s TYR 76 N -0.18 3.03 -0.34 1.38 1.51 -1.26 -4.99 117.35 116.50 1xfq s TYR 76 Ca 0.16 0.88 -0.00 0.00 -1.01 0.00 0.00 57.07 57.10 1xfq s TYR 76 Cb 0.18 -3.86 0.11 0.00 -0.11 0.00 0.00 41.96 38.28 1xfq s TYR 76 CO -0.07 -2.95 0.15 0.20 -1.11 0.00 0.00 175.55 171.77 1xfq s GLY 77 N 0.65 1.09 -1.46 0.71 0.00 -1.26 -4.76 107.32 102.30 1xfq s GLY 77 Ca 0.63 -1.82 0.00 0.00 0.00 0.00 0.00 44.72 43.53 1xfq s GLY 77 CO 0.39 1.73 0.00 0.28 0.00 0.00 0.00 173.10 175.50 1xfq n LYS 78 N 4.51 -1.14 0.06 2.90 5.02 -1.26 -4.86 118.16 123.39 1xfq n LYS 78 Ca 0.02 0.89 0.18 0.00 -2.02 0.00 0.00 58.31 57.37 1xfq n LYS 78 Cb 0.40 -5.14 0.68 0.00 -0.02 0.00 0.00 35.03 30.95 1xfq n LYS 78 CO 0.00 0.00 0.00 0.35 -0.52 0.00 0.00 177.40 177.23 1xfq h PHE 79 N 0.00 0.00 0.17 2.13 3.04 -1.97 0.76 116.94 121.07 1xfq h PHE 79 Ca -0.34 0.00 -0.31 0.00 3.98 0.00 0.00 57.97 61.30 1xfq h PHE 79 Cb 1.13 0.00 0.01 0.00 2.56 0.00 0.00 35.95 39.66 1xfq h PHE 79 CO 0.42 0.00 -1.43 0.87 -2.02 0.00 0.00 178.31 176.15 1xfq h LYS 80 N 0.00 0.37 0.01 1.11 6.56 -2.00 -3.04 116.57 119.58 1xfq h LYS 80 Ca 0.20 -0.63 -0.21 0.00 -1.06 0.00 0.00 60.65 58.95 1xfq h LYS 80 Cb 0.79 0.23 -0.02 0.00 -0.57 0.00 0.00 32.23 32.66 1xfq h LYS 80 CO -0.00 1.28 -0.97 1.49 -2.06 0.00 0.00 179.45 179.20 1xfq h GLU 81 N 0.10 0.04 -0.68 3.15 4.57 -1.42 -3.15 114.58 117.20 1xfq h GLU 81 Ca -0.22 -0.06 0.06 0.00 -1.18 0.00 0.00 59.36 57.96 1xfq h GLU 81 Cb 2.06 0.02 -0.06 0.00 -0.16 0.00 0.00 28.75 30.62 1xfq h GLU 81 CO 0.22 0.97 0.37 0.78 -1.18 0.00 0.00 179.01 180.17 1xfq h GLY 82 N 2.63 0.99 0.57 1.92 0.00 0.43 0.30 103.07 109.91 1xfq h GLY 82 Ca -0.02 -0.26 -0.01 0.00 0.00 0.00 0.00 47.33 47.04 1xfq h GLY 82 CO 0.13 0.15 -0.07 -2.08 0.00 0.00 0.00 176.54 174.67 1xfq h VAL 83 N 0.68 1.00 0.00 4.60 2.07 -1.56 -2.26 116.25 120.78 1xfq h VAL 83 Ca 0.31 -0.86 -0.19 0.00 0.82 0.00 0.00 66.70 66.78 1xfq h VAL 83 Cb 0.21 1.51 -0.03 0.00 -1.52 0.00 0.00 31.29 31.46 1xfq h VAL 83 CO -0.19 0.19 -0.91 0.00 0.02 0.00 0.00 177.57 176.68 1xfq h ALA 84 N 0.12 0.42 0.00 1.67 0.00 -1.47 -2.05 119.26 117.95 1xfq h ALA 84 Ca -0.02 -0.83 -0.08 0.00 0.00 0.00 0.00 54.91 53.98 1xfq h ALA 84 Cb 0.47 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 1xfq h ALA 84 CO 0.03 1.13 -0.38 1.03 0.00 0.00 0.00 179.25 181.06 1xfq h SER 85 N 0.00 0.00 0.00 0.00 0.87 -0.52 -3.47 113.55 110.43 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 1.69 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.65 1xfq h SER 85 CO 0.12 0.38 0.00 0.61 -0.53 0.00 0.00 176.83 177.41 1xfq n GLY 86 N 0.22 0.42 2.79 5.77 0.00 -0.77 -4.93 105.19 108.69 1xfq n GLY 86 Ca -0.00 -0.90 -0.02 0.00 0.00 0.00 0.00 46.02 45.10 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 1.63 1.49 -4.56 1.61 0.23 -0.99 -5.03 115.26 109.65 1xfq n ASN 87 Ca 0.00 -2.19 -0.26 0.00 -0.53 0.00 0.00 54.58 51.60 1xfq n ASN 87 Cb 0.00 -0.47 -0.05 0.00 -2.08 0.00 0.00 39.78 37.17 1xfq n ASN 87 CO 0.00 0.00 0.00 -0.22 -0.93 0.00 0.00 177.26 176.11 1xfq s LEU 88 N -3.64 3.14 -0.28 -4.53 0.20 -0.97 -4.82 118.68 107.78 1xfq s LEU 88 Ca 0.27 -0.72 -0.02 0.00 0.69 0.00 0.00 54.13 54.34 1xfq s LEU 88 Cb 0.36 -2.56 0.12 0.00 -0.43 0.00 0.00 46.19 43.67 1xfq s LEU 88 CO -0.02 -2.84 0.22 0.54 -0.29 0.00 0.00 176.35 173.95 1xfq s ASN 89 N 8.05 2.43 0.07 3.68 2.20 -1.25 0.45 114.94 130.59 1xfq s ASN 89 Ca 0.71 -0.94 0.04 0.00 -0.94 0.00 0.00 52.86 51.74 1xfq s ASN 89 Cb -0.06 0.13 -0.03 0.00 -2.00 0.00 0.00 41.25 39.29 1xfq s ASN 89 CO 0.01 -0.41 -0.12 0.42 -2.94 0.00 0.00 177.10 174.06 1xfq s THR 90 N 2.25 1.00 -0.11 0.54 -4.23 0.17 -4.95 115.64 110.31 1xfq s THR 90 Ca 0.09 -1.34 0.03 0.00 -1.18 0.00 0.00 61.69 59.28 1xfq s THR 90 Cb -0.15 -1.06 -0.00 0.00 1.34 0.00 0.00 72.50 72.62 1xfq s THR 90 CO -0.33 -0.31 -0.21 0.00 -0.54 0.00 0.00 174.62 173.22 1xfq s MET 91 N -1.93 3.11 -0.03 3.99 0.23 -1.26 -1.42 119.30 122.00 1xfq s MET 91 Ca -0.02 -0.84 -0.00 0.00 -1.03 0.00 0.00 55.69 53.80 1xfq s MET 91 Cb -0.09 -2.39 0.03 0.00 -1.53 0.00 0.00 34.83 30.86 1xfq s MET 91 CO 0.02 0.16 0.03 0.12 -2.03 0.00 0.00 175.02 173.31 1xfq s PHE 92 N 0.41 0.13 -0.49 3.16 5.36 -0.47 -4.94 117.98 121.13 1xfq s PHE 92 Ca -0.16 0.11 -0.21 0.00 -0.96 0.00 0.00 56.93 55.71 1xfq s PHE 92 Cb -0.17 -0.34 0.04 0.00 -0.34 0.00 0.00 43.02 42.20 1xfq s PHE 92 CO 0.07 -0.13 0.74 -1.21 -1.46 0.00 0.00 175.22 173.24 1xfq s GLU 93 N 1.29 3.26 -0.42 10.12 0.41 -1.26 0.55 118.70 132.64 1xfq s GLU 93 Ca -0.06 -0.48 -0.07 0.00 -0.41 0.00 0.00 54.97 53.95 1xfq s GLU 93 Cb -0.13 -4.03 0.09 0.00 -1.78 0.00 0.00 34.13 28.28 1xfq s GLU 93 CO -0.03 -1.23 0.24 -0.47 -0.49 0.00 0.00 175.26 173.29 1xfq s TYR 94 N 3.14 3.41 -0.13 1.61 6.14 0.11 -4.95 117.35 126.67 1xfq s TYR 94 Ca 0.23 -1.83 -0.13 0.00 0.64 0.00 0.00 57.07 55.98 1xfq s TYR 94 Cb -0.15 -3.05 -0.05 0.00 0.42 0.00 0.00 41.96 39.13 1xfq s TYR 94 CO 0.17 -0.90 0.29 0.99 0.64 0.00 0.00 175.55 176.74 1xfq s THR 95 N 1.33 5.29 -0.01 4.34 2.01 -1.26 -1.21 115.64 126.13 1xfq s THR 95 Ca 0.04 0.55 0.12 0.00 0.31 0.00 0.00 61.69 62.71 1xfq s THR 95 Cb -0.23 -3.62 -0.04 0.00 0.01 0.00 0.00 72.50 68.62 1xfq s THR 95 CO -0.00 0.44 1.40 -0.26 -0.69 0.00 0.00 174.62 175.51 1xfq h PHE 96 N 6.21 0.00 -1.82 4.92 0.04 -0.99 -3.48 116.94 121.81 1xfq h PHE 96 Ca -0.44 0.00 0.20 0.00 2.80 0.00 0.00 57.97 60.53 1xfq h PHE 96 Cb 1.18 0.00 -0.08 0.00 2.20 0.00 0.00 35.95 39.25 1xfq h PHE 96 CO 0.63 0.69 -0.46 -3.47 -0.60 0.00 0.00 178.31 175.11 1xfq n ASP 97 N -3.31 -4.73 -0.68 2.17 -0.08 -1.26 -4.91 116.55 103.74 1xfq n ASP 97 Ca 0.01 0.52 0.02 0.00 -1.51 0.00 0.00 54.79 53.83 1xfq n ASP 97 Cb 0.80 -2.52 -0.01 0.00 2.34 0.00 0.00 41.12 41.73 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 -3.37 -1.88 -1.35 -0.67 4.19 -1.26 -4.56 117.16 108.26 1xfq n TYR 98 Ca -0.02 0.21 0.07 0.00 3.31 0.00 0.00 57.90 61.47 1xfq n TYR 98 Cb 0.37 -0.23 -0.02 0.00 0.49 0.00 0.00 39.34 39.95 1xfq n TYR 98 CO 0.00 0.00 0.00 1.04 0.91 0.00 0.00 176.86 178.81 1xfq n GLN 99 N -1.58 -1.07 -0.30 2.98 6.02 -1.26 -3.22 117.38 118.96 1xfq n GLN 99 Ca 0.00 0.70 -0.01 0.00 -0.01 0.00 0.00 57.00 57.68 1xfq n GLN 99 Cb 0.08 -1.30 0.17 0.00 1.02 0.00 0.00 30.24 30.20 1xfq n GLN 99 CO 0.00 0.00 0.00 0.52 -1.01 0.00 0.00 177.06 176.57 1xfq h MET 100 N 0.00 1.16 -3.79 -1.09 2.86 -2.06 -3.41 114.93 108.59 1xfq h MET 100 Ca 0.01 -0.09 -0.26 0.00 -2.06 0.00 0.00 59.70 57.30 1xfq h MET 100 Cb 0.48 -0.25 -0.29 0.00 0.06 0.00 0.00 31.60 31.60 1xfq h MET 100 CO 0.00 0.79 -0.73 -0.08 1.06 0.00 0.00 176.91 177.96 1xfq s THR 101 N -5.93 0.07 -0.55 2.22 -1.32 -1.26 -5.10 115.64 103.78 1xfq s THR 101 Ca -0.12 -0.00 -0.27 0.00 -1.21 0.00 0.00 61.69 60.09 1xfq s THR 101 Cb 0.18 -0.09 -0.03 0.00 -1.51 0.00 0.00 72.50 71.05 1xfq s THR 101 CO 0.81 0.04 1.95 -2.84 -2.21 0.00 0.00 174.62 172.36 1xfq s PRO 102 N 0.17 2.64 -0.62 7.08 0.02 -1.20 -4.80 135.00 138.30 1xfq s PRO 102 Ca -0.01 0.87 -0.26 0.00 0.02 0.00 0.00 61.00 61.62 1xfq s PRO 102 Cb -0.03 -4.40 -0.11 0.00 0.02 0.00 0.00 34.50 29.99 1xfq s PRO 102 CO -0.00 -2.70 2.45 2.41 -0.33 0.00 0.00 177.00 178.83 1xfq n THR 103 N 7.38 -0.06 -3.75 0.99 -1.04 -1.26 -4.68 114.28 111.86 1xfq n THR 103 Ca 0.24 -0.64 -0.37 0.00 -2.04 0.00 0.00 64.05 61.23 1xfq n THR 103 Cb 0.52 -2.29 -0.12 0.00 -1.82 0.00 0.00 70.33 66.61 1xfq n THR 103 CO 0.00 0.00 0.00 -0.75 -0.64 0.00 0.00 175.07 173.68 1xfq s LYS 104 N 8.45 3.43 0.29 -2.82 2.20 -1.26 -0.37 119.74 129.65 1xfq s LYS 104 Ca 1.04 -0.63 0.10 0.00 -0.36 0.00 0.00 55.97 56.11 1xfq s LYS 104 Cb -0.34 -3.36 -0.05 0.00 -1.51 0.00 0.00 37.83 32.58 1xfq s LYS 104 CO 0.28 -0.30 -0.05 0.14 -0.36 0.00 0.00 175.35 175.05 1xfq s VAL 105 N 1.57 3.02 -0.25 4.02 -7.23 -0.35 -3.43 120.40 117.75 1xfq s VAL 105 Ca 0.05 -2.06 -0.03 0.00 -1.81 0.00 0.00 61.98 58.14 1xfq s VAL 105 Cb -0.16 -2.69 0.02 0.00 0.56 0.00 0.00 36.38 34.11 1xfq s VAL 105 CO 0.03 -0.34 -0.04 -0.75 -0.31 0.00 0.00 175.10 173.69 1xfq s LYS 106 N -3.64 2.94 0.11 4.82 2.20 0.22 0.04 119.74 126.43 1xfq s LYS 106 Ca 0.32 -0.92 -0.17 0.00 -0.36 0.00 0.00 55.97 54.84 1xfq s LYS 106 Cb -0.05 -3.04 -0.07 0.00 -1.51 0.00 0.00 37.83 33.17 1xfq s LYS 106 CO 0.18 -0.38 0.56 0.08 -0.36 0.00 0.00 175.35 175.44 1xfq s VAL 107 N 1.37 4.80 -0.25 4.02 1.01 0.19 -1.06 120.40 130.48 1xfq s VAL 107 Ca 0.01 1.01 -0.04 0.00 0.00 0.00 0.00 61.98 62.96 1xfq s VAL 107 Cb -0.16 -3.81 0.09 0.00 0.00 0.00 0.00 36.38 32.50 1xfq s VAL 107 CO -0.03 0.38 0.13 -2.28 0.00 0.00 0.00 175.10 173.29 1xfq s HIS 108 N -1.31 0.23 0.03 5.22 2.46 -0.21 -1.36 115.29 120.35 1xfq s HIS 108 Ca 0.34 -0.63 -0.15 0.00 0.47 0.00 0.00 55.06 55.08 1xfq s HIS 108 Cb -0.17 -0.80 -0.06 0.00 -0.13 0.00 0.00 32.58 31.42 1xfq s HIS 108 CO 0.19 -0.72 0.46 -1.64 -2.47 0.00 0.00 174.74 170.55 1xfq s MET 109 N 2.13 3.98 -0.14 2.88 -1.94 -0.50 -2.59 119.30 123.11 1xfq s MET 109 Ca 0.07 0.48 -0.07 0.00 -1.71 0.00 0.00 55.69 54.45 1xfq s MET 109 Cb -0.16 -3.19 0.05 0.00 2.01 0.00 0.00 34.83 33.54 1xfq s MET 109 CO -0.27 0.66 0.34 -1.59 -0.01 0.00 0.00 175.02 174.14 1xfq s LYS 110 N -1.20 0.31 -0.13 2.03 -2.85 -0.86 -0.66 119.74 116.38 1xfq s LYS 110 Ca 0.27 0.67 -0.34 0.00 -1.00 0.00 0.00 55.97 55.57 1xfq s LYS 110 Cb -0.17 -0.07 -0.11 0.00 -2.06 0.00 0.00 37.83 35.42 1xfq s LYS 110 CO 0.15 -0.16 1.96 1.17 0.10 0.00 0.00 175.35 178.57 1xfq n LYS 111 N 4.26 2.04 -1.59 1.78 4.81 0.17 0.61 118.16 130.24 1xfq n LYS 111 Ca -0.24 0.72 -0.39 0.00 -0.87 0.00 0.00 58.31 57.53 1xfq n LYS 111 Cb 0.54 -2.69 0.04 0.00 0.02 0.00 0.00 35.03 32.93 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 7.59 -0.07 0.28 3.14 0.00 0.34 -4.86 120.51 126.94 1xfq n ALA 112 Ca 0.26 0.08 0.13 0.00 0.00 0.00 0.00 53.44 53.90 1xfq n ALA 112 Cb 0.31 -2.05 0.81 0.00 0.00 0.00 0.00 19.45 18.52 1xfq n ALA 112 CO 0.00 0.00 0.00 1.37 0.00 0.00 0.00 177.50 178.87 1xfq h LEU 113 N 0.80 0.00 0.01 0.00 -0.00 -1.90 -2.68 115.31 111.54 1xfq h LEU 113 Ca -0.47 0.00 -0.00 0.00 -0.00 0.00 0.00 57.88 57.41 1xfq h LEU 113 Cb 1.36 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 42.02 1xfq h LEU 113 CO 0.52 0.06 -0.01 0.77 -0.00 0.00 0.00 178.44 179.78 1xfq h SER 114 N 0.00 -0.01 -4.68 0.17 4.64 -1.94 -3.51 113.55 108.21 1xfq h SER 114 Ca -0.00 -0.39 0.00 0.00 -0.47 0.00 0.00 61.79 60.93 1xfq h SER 114 Cb 0.14 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.24 1xfq h SER 114 CO 0.01 0.68 0.00 0.61 -0.87 0.00 0.00 176.83 177.25 1xfq n GLY 115 N 1.65 2.84 2.42 -0.77 0.00 -1.01 -5.02 105.19 105.30 1xfq n GLY 115 Ca -0.04 -2.00 -0.21 0.00 0.00 0.00 0.00 46.02 43.77 1xfq n GLY 115 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1xfq n ASP 116 N 0.00 -5.84 -3.55 1.61 4.64 -1.26 -4.90 116.55 107.25 1xfq n ASP 116 Ca 0.00 0.04 -0.10 0.00 -1.38 0.00 0.00 54.79 53.35 1xfq n ASP 116 Cb 0.00 -4.88 -0.04 0.00 -1.04 0.00 0.00 41.12 35.16 1xfq n ASP 116 CO 0.00 0.00 0.00 -0.94 -0.82 0.00 0.00 177.20 175.44 1xfq s SER 117 N -2.15 -0.38 -0.01 1.67 1.04 -1.26 -1.84 113.70 110.77 1xfq s SER 117 Ca 0.00 0.29 -0.01 0.00 0.48 0.00 0.00 55.95 56.71 1xfq s SER 117 Cb 0.00 0.33 0.00 0.00 0.10 0.00 0.00 66.02 66.46 1xfq s SER 117 CO 0.00 -0.43 0.04 -0.31 0.98 0.00 0.00 173.24 173.51 1xfq s TYR 118 N -1.73 -0.04 0.50 5.02 1.51 0.18 -0.51 117.35 122.28 1xfq s TYR 118 Ca 0.00 0.10 -0.05 0.00 -1.01 0.00 0.00 57.07 56.11 1xfq s TYR 118 Cb -0.01 0.01 -0.02 0.00 -0.11 0.00 0.00 41.96 41.83 1xfq s TYR 118 CO -0.01 -0.02 0.79 -1.58 -1.11 0.00 0.00 175.55 173.62 1xfq s TRP 119 N 0.05 3.47 -0.31 2.71 0.52 0.20 -1.30 118.94 124.28 1xfq s TRP 119 Ca -0.00 0.71 -0.03 0.00 0.02 0.00 0.00 56.10 56.81 1xfq s TRP 119 Cb -0.01 -2.38 0.11 0.00 -1.15 0.00 0.00 33.47 30.04 1xfq s TRP 119 CO -0.00 -0.39 0.16 0.08 0.02 0.00 0.00 176.95 176.82 1xfq s VAL 120 N -2.77 -0.01 -0.01 4.03 1.01 0.19 -2.02 120.40 120.82 1xfq s VAL 120 Ca 0.49 -1.07 0.06 0.00 0.00 0.00 0.00 61.98 61.46 1xfq s VAL 120 Cb -0.10 -1.02 -0.02 0.00 0.00 0.00 0.00 36.38 35.24 1xfq s VAL 120 CO 0.44 -0.81 -0.20 0.72 0.00 0.00 0.00 175.10 175.25 1xfq s PHE 121 N 1.76 1.80 0.31 5.22 -0.71 -1.07 -2.13 117.98 123.16 1xfq s PHE 121 Ca 0.12 -0.34 0.09 0.00 -1.04 0.00 0.00 56.93 55.76 1xfq s PHE 121 Cb -0.18 -1.16 -0.04 0.00 -1.21 0.00 0.00 43.02 40.43 1xfq s PHE 121 CO -0.24 -0.03 0.05 0.14 -1.34 0.00 0.00 175.22 173.80 1xfq s VAL 122 N -0.48 3.14 -0.19 -2.49 -7.23 -1.23 -1.04 120.40 110.87 1xfq s VAL 122 Ca 0.08 -1.85 -0.07 0.00 -1.81 0.00 0.00 61.98 58.33 1xfq s VAL 122 Cb -0.08 -2.88 0.09 0.00 0.56 0.00 0.00 36.38 34.07 1xfq s VAL 122 CO -0.01 -0.27 0.41 -0.75 -0.31 0.00 0.00 175.10 174.17 1xfq s LYS 123 N -3.74 0.31 -0.94 4.82 2.20 -0.22 -4.77 119.74 117.40 1xfq s LYS 123 Ca 0.34 1.01 -0.24 0.00 -0.36 0.00 0.00 55.97 56.73 1xfq s LYS 123 Cb -0.04 0.30 0.03 0.00 -1.51 0.00 0.00 37.83 36.61 1xfq s LYS 123 CO 0.21 -0.25 1.54 -0.98 -0.36 0.00 0.00 175.35 175.51 1xfq s ARG 124 N 2.59 3.29 0.00 4.03 1.70 -1.26 0.68 118.95 129.98 1xfq s ARG 124 Ca -0.02 -0.76 0.00 0.00 -0.47 0.00 0.00 55.73 54.48 1xfq s ARG 124 Cb -0.12 -5.10 0.00 0.00 -0.57 0.00 0.00 34.95 29.16 1xfq s ARG 124 CO -0.12 -2.45 0.00 1.55 -1.08 0.00 0.00 175.30 173.20