#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 3.53 0.03 1.96 0.00 -1.26 -4.97 121.76 121.04 1xfq s ALA 27 Ca 0.00 1.19 -0.01 0.00 0.00 0.00 0.00 51.96 53.15 1xfq s ALA 27 Cb 0.00 -3.84 -0.02 0.00 0.00 0.00 0.00 23.12 19.26 1xfq s ALA 27 CO 0.00 -1.62 -0.02 0.12 0.00 0.00 0.00 175.76 174.24 1xfq s PHE 28 N 4.62 0.30 0.00 0.00 2.19 -1.26 -5.04 117.98 118.79 1xfq s PHE 28 Ca 0.86 -0.61 0.00 0.00 0.33 0.00 0.00 56.93 57.51 1xfq s PHE 28 Cb -0.40 -0.22 0.00 0.00 -1.31 0.00 0.00 43.02 41.09 1xfq s PHE 28 CO 0.38 -0.23 0.00 0.41 1.83 0.00 0.00 175.22 177.61 1xfq n GLY 29 N 1.32 1.27 3.17 13.12 0.00 -1.19 -4.78 105.19 118.10 1xfq n GLY 29 Ca -0.22 -0.63 -0.35 0.00 0.00 0.00 0.00 46.02 44.82 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 -1.52 2.82 -0.00 4.61 0.00 -1.26 -0.28 121.76 126.13 1xfq s ALA 30 Ca 0.00 -1.78 0.01 0.00 0.00 0.00 0.00 51.96 50.18 1xfq s ALA 30 Cb 0.00 -1.94 -0.00 0.00 0.00 0.00 0.00 23.12 21.18 1xfq s ALA 30 CO 0.00 -1.29 -0.02 -1.50 0.00 0.00 0.00 175.76 172.96 1xfq s ILE 31 N 1.24 0.15 0.01 0.00 2.07 -1.06 -2.41 121.20 121.20 1xfq s ILE 31 Ca -0.05 -0.11 0.05 0.00 -1.41 0.00 0.00 60.65 59.13 1xfq s ILE 31 Cb -0.20 -0.14 -0.03 0.00 0.13 0.00 0.00 42.46 42.22 1xfq s ILE 31 CO -0.01 0.02 -0.15 0.00 -1.91 0.00 0.00 174.94 172.89 1xfq s GLN 32 N -0.10 2.28 0.20 3.50 -2.07 0.07 0.52 119.66 124.05 1xfq s GLN 32 Ca 0.00 -0.85 0.09 0.00 -1.82 0.00 0.00 55.36 52.78 1xfq s GLN 32 Cb -0.01 -2.29 -0.04 0.00 -1.09 0.00 0.00 33.01 29.57 1xfq s GLN 32 CO -0.00 0.58 -0.18 -0.48 -1.32 0.00 0.00 175.29 173.88 1xfq s LEU 33 N -1.22 2.50 0.60 2.60 0.05 -0.12 -1.25 118.68 121.83 1xfq s LEU 33 Ca 0.14 -0.94 -0.12 0.00 0.05 0.00 0.00 54.13 53.26 1xfq s LEU 33 Cb -0.11 -0.87 -0.05 0.00 -2.05 0.00 0.00 46.19 43.12 1xfq s LEU 33 CO 0.04 -0.04 1.02 1.51 -0.55 0.00 0.00 176.35 178.33 1xfq s ASP 34 N -3.00 6.30 0.00 1.48 1.47 0.38 0.68 116.67 123.98 1xfq s ASP 34 Ca 0.21 1.47 0.00 0.00 1.18 0.00 0.00 52.55 55.40 1xfq s ASP 34 Cb -0.04 -2.48 0.00 0.00 -0.34 0.00 0.00 42.92 40.06 1xfq s ASP 34 CO 0.08 -0.82 0.48 0.61 0.68 0.00 0.00 175.17 176.21 1xfq n GLY 35 N -2.42 1.35 0.07 2.12 0.00 0.05 -2.70 105.19 103.66 1xfq n GLY 35 Ca 0.06 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 46.00 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 0.12 1.77 0.00 1.61 2.03 -1.26 -4.96 116.55 115.86 1xfq n ASP 36 Ca 0.00 -0.02 0.00 0.00 0.52 0.00 0.00 54.79 55.29 1xfq n ASP 36 Cb 0.24 0.58 0.00 0.00 -0.72 0.00 0.00 41.12 41.22 1xfq n ASP 36 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1xfq n GLY 37 N 2.25 0.50 3.47 0.27 0.00 -1.10 -5.06 105.19 105.52 1xfq n GLY 37 Ca -0.25 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.51 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 -1.13 3.65 0.23 1.61 0.01 -1.26 -4.61 114.94 113.45 1xfq s ASN 38 Ca 0.00 -0.85 -0.30 0.00 -0.71 0.00 0.00 52.86 51.00 1xfq s ASN 38 Cb 0.00 -0.37 -0.09 0.00 0.41 0.00 0.00 41.25 41.20 1xfq s ASN 38 CO 0.00 0.09 1.26 -0.63 -1.51 0.00 0.00 177.10 176.31 1xfq s ILE 39 N -1.91 3.25 -0.07 0.60 -1.09 -0.47 -0.47 121.20 121.04 1xfq s ILE 39 Ca 0.24 1.09 -0.08 0.00 -2.23 0.00 0.00 60.65 59.68 1xfq s ILE 39 Cb -0.07 -3.70 -0.03 0.00 -1.58 0.00 0.00 42.46 37.09 1xfq s ILE 39 CO 0.12 0.19 -0.15 -0.11 -1.23 0.00 0.00 174.94 173.77 1xfq n LEU 40 N 2.12 0.88 -3.77 2.97 -0.00 -0.38 -4.70 117.00 114.11 1xfq n LEU 40 Ca 0.04 0.15 -0.13 0.00 -0.00 0.00 0.00 56.01 56.07 1xfq n LEU 40 Cb 0.43 -0.57 -0.13 0.00 -0.00 0.00 0.00 43.42 43.16 1xfq n LEU 40 CO 0.57 -0.42 -0.16 -1.58 -0.00 0.00 0.00 177.39 175.80 1xfq s GLN 41 N -1.86 0.19 -0.22 1.96 0.74 -0.56 -4.71 119.66 115.20 1xfq s GLN 41 Ca -0.12 0.37 -0.03 0.00 0.05 0.00 0.00 55.36 55.62 1xfq s GLN 41 Cb 0.02 -0.02 -0.00 0.00 1.10 0.00 0.00 33.01 34.10 1xfq s GLN 41 CO 0.18 -0.10 -0.06 -0.47 -0.55 0.00 0.00 175.29 174.29 1xfq s TYR 42 N 0.68 2.95 -0.36 1.67 6.14 -1.26 -0.76 117.35 126.40 1xfq s TYR 42 Ca -0.05 -1.07 -0.00 0.00 0.64 0.00 0.00 57.07 56.59 1xfq s TYR 42 Cb -0.06 -2.08 0.10 0.00 0.42 0.00 0.00 41.96 40.33 1xfq s TYR 42 CO -0.04 -0.60 0.11 0.54 0.64 0.00 0.00 175.55 176.21 1xfq s ASN 43 N 1.44 5.01 -0.54 4.32 2.20 -1.01 -4.95 114.94 121.41 1xfq s ASN 43 Ca 0.05 -1.94 -0.28 0.00 -0.94 0.00 0.00 52.86 49.75 1xfq s ASN 43 Cb -0.14 -1.73 0.02 0.00 -2.00 0.00 0.00 41.25 37.40 1xfq s ASN 43 CO -0.04 -0.43 1.29 0.00 -2.94 0.00 0.00 177.10 174.97 1xfq s ALA 44 N 1.08 2.95 0.20 3.54 0.00 -1.26 -4.21 121.76 124.06 1xfq s ALA 44 Ca 0.06 -0.66 -0.32 0.00 0.00 0.00 0.00 51.96 51.04 1xfq s ALA 44 Cb -0.21 -4.04 -0.12 0.00 0.00 0.00 0.00 23.12 18.75 1xfq s ALA 44 CO -0.05 -2.68 1.69 0.00 0.00 0.00 0.00 175.76 174.72 1xfq n ALA 45 N 8.82 2.54 -1.74 0.00 0.00 -1.26 -4.81 120.51 124.05 1xfq n ALA 45 Ca 0.11 0.41 -0.18 0.00 0.00 0.00 0.00 53.44 53.78 1xfq n ALA 45 Cb 0.49 -2.49 -0.07 0.00 0.00 0.00 0.00 19.45 17.38 1xfq n ALA 45 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 1xfq s GLU 46 N 1.06 1.89 -0.10 0.00 8.01 -1.26 -4.54 118.70 123.75 1xfq s GLU 46 Ca 0.75 0.09 0.14 0.00 0.01 0.00 0.00 54.97 55.97 1xfq s GLU 46 Cb -0.54 -4.91 0.27 0.00 -4.31 0.00 0.00 34.13 24.65 1xfq s GLU 46 CO 0.34 -4.21 1.17 0.41 0.01 0.00 0.00 175.26 172.99 1xfq n GLY 47 N 6.73 4.24 3.38 -1.39 0.00 -1.26 -5.03 105.19 111.85 1xfq n GLY 47 Ca 0.44 -0.85 -0.25 0.00 0.00 0.00 0.00 46.02 45.37 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 -2.23 3.06 -1.30 1.61 1.01 -1.26 -5.05 116.67 112.51 1xfq s ASP 48 Ca 0.27 -0.85 -0.11 0.00 0.71 0.00 0.00 52.55 52.57 1xfq s ASP 48 Cb 0.22 -0.21 0.14 0.00 1.01 0.00 0.00 42.92 44.09 1xfq s ASP 48 CO 0.04 0.06 1.89 -0.38 0.21 0.00 0.00 175.17 176.99 1xfq n ILE 49 N 0.35 4.18 -3.98 0.77 5.41 -1.26 -4.88 119.36 119.95 1xfq n ILE 49 Ca -0.13 -4.19 -0.10 0.00 1.00 0.00 0.00 62.75 59.32 1xfq n ILE 49 Cb 0.56 -2.41 -0.04 0.00 -0.71 0.00 0.00 39.64 37.05 1xfq n ILE 49 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 176.55 176.83 1xfq s THR 50 N 1.03 0.00 0.00 1.39 -1.32 -1.26 -5.12 115.64 110.36 1xfq s THR 50 Ca 0.41 -1.36 0.00 0.00 -1.21 0.00 0.00 61.69 59.53 1xfq s THR 50 Cb 0.09 -2.41 0.00 0.00 -1.51 0.00 0.00 72.50 68.68 1xfq s THR 50 CO -0.01 0.00 0.19 0.61 -2.21 0.00 0.00 174.62 173.20 1xfq n GLY 51 N -0.46 -0.15 3.44 6.08 0.00 -1.26 -4.99 105.19 107.85 1xfq n GLY 51 Ca -0.02 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.78 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 -0.37 1.59 -0.48 1.61 1.81 -1.26 -5.06 118.95 116.79 1xfq s ARG 52 Ca 0.00 -1.84 0.03 0.00 -1.72 0.00 0.00 55.73 52.20 1xfq s ARG 52 Cb 0.00 -1.06 0.14 0.00 -0.45 0.00 0.00 34.95 33.57 1xfq s ARG 52 CO 0.00 -0.05 0.26 0.34 -0.68 0.00 0.00 175.30 175.18 1xfq s ASP 53 N -3.47 3.91 -0.27 0.23 3.68 -1.26 -4.96 116.67 114.53 1xfq s ASP 53 Ca 0.32 -2.86 0.09 0.00 2.13 0.00 0.00 52.55 52.23 1xfq s ASP 53 Cb 0.06 -1.28 0.66 0.00 -1.45 0.00 0.00 42.92 40.91 1xfq s ASP 53 CO 0.13 -0.24 1.66 -0.81 0.13 0.00 0.00 175.17 176.04 1xfq n PRO 54 N 3.27 3.53 -4.05 4.34 -0.04 -1.26 -4.58 135.00 136.20 1xfq n PRO 54 Ca 0.08 -2.68 -0.23 0.00 -0.04 0.00 0.00 63.50 60.63 1xfq n PRO 54 Cb 0.34 -2.11 -0.06 0.00 -0.04 0.00 0.00 33.50 31.62 1xfq n PRO 54 CO 0.00 0.00 0.00 -1.59 -0.04 0.00 0.00 175.50 173.87 1xfq s LYS 55 N -2.65 2.35 -1.23 0.54 -2.85 -1.26 -4.61 119.74 110.03 1xfq s LYS 55 Ca 0.48 -1.62 0.00 0.00 -1.00 0.00 0.00 55.97 53.83 1xfq s LYS 55 Cb 0.38 -2.15 0.00 0.00 -2.06 0.00 0.00 37.83 34.00 1xfq s LYS 55 CO 0.12 0.03 0.00 0.94 0.10 0.00 0.00 175.35 176.54 1xfq n GLN 56 N -1.21 -0.97 -3.11 1.78 7.27 -1.26 -5.00 117.38 114.89 1xfq n GLN 56 Ca -0.02 0.79 -0.29 0.00 0.07 0.00 0.00 57.00 57.55 1xfq n GLN 56 Cb 0.62 -4.92 -0.03 0.00 2.41 0.00 0.00 30.24 28.32 1xfq n GLN 56 CO 0.00 0.00 0.00 0.08 0.07 0.00 0.00 177.06 177.21 1xfq s VAL 57 N -2.56 4.92 -0.95 1.69 1.01 -1.26 -4.51 120.40 118.73 1xfq s VAL 57 Ca 0.00 0.28 -0.19 0.00 0.00 0.00 0.00 61.98 62.07 1xfq s VAL 57 Cb 0.00 -3.74 0.03 0.00 0.00 0.00 0.00 36.38 32.66 1xfq s VAL 57 CO 0.00 -0.44 0.59 2.30 0.00 0.00 0.00 175.10 177.55 1xfq n ILE 58 N -1.18 -2.59 0.09 2.22 -5.35 -1.26 -4.86 119.36 106.43 1xfq n ILE 58 Ca -0.00 -0.31 -0.05 0.00 -0.27 0.00 0.00 62.75 62.12 1xfq n ILE 58 Cb 0.54 -2.26 0.01 0.00 -1.74 0.00 0.00 39.64 36.19 1xfq n ILE 58 CO 0.00 0.00 0.00 1.23 -1.76 0.00 0.00 176.55 176.02 1xfq h GLY 59 N -1.31 0.03 -5.62 3.28 0.00 -1.88 -3.44 103.07 94.12 1xfq h GLY 59 Ca -0.63 -0.05 -0.65 0.00 0.00 0.00 0.00 47.33 46.00 1xfq h GLY 59 CO 0.41 0.05 -0.63 1.25 0.00 0.00 0.00 176.54 177.62 1xfq s LYS 60 N -3.12 3.40 -0.29 4.80 2.20 -1.26 -5.00 119.74 120.47 1xfq s LYS 60 Ca -0.00 -0.45 0.04 0.00 -0.36 0.00 0.00 55.97 55.20 1xfq s LYS 60 Cb 0.11 -2.90 0.19 0.00 -1.51 0.00 0.00 37.83 33.72 1xfq s LYS 60 CO 0.80 0.46 0.56 1.21 -0.36 0.00 0.00 175.35 178.01 1xfq s ASN 61 N -0.21 -1.24 -0.21 1.43 2.47 -1.26 -1.37 114.94 114.55 1xfq s ASN 61 Ca 0.05 0.18 -0.28 0.00 0.42 0.00 0.00 52.86 53.23 1xfq s ASN 61 Cb -0.13 1.88 -0.05 0.00 -1.45 0.00 0.00 41.25 41.51 1xfq s ASN 61 CO 0.02 -0.30 2.17 -0.36 -3.72 0.00 0.00 177.10 174.91 1xfq s PHE 62 N 2.78 1.21 0.09 0.43 0.40 -1.26 -4.76 117.98 116.88 1xfq s PHE 62 Ca 0.11 0.47 0.00 0.00 -0.60 0.00 0.00 56.93 56.92 1xfq s PHE 62 Cb -0.11 -3.96 0.00 0.00 0.51 0.00 0.00 43.02 39.46 1xfq s PHE 62 CO -0.26 -4.12 0.00 0.34 0.70 0.00 0.00 175.22 171.88 1xfq n PHE 63 N 11.30 -0.16 -3.60 0.36 -0.00 -1.26 -5.03 117.46 119.07 1xfq n PHE 63 Ca 0.29 0.03 -0.38 0.00 -0.00 0.00 0.00 57.45 57.39 1xfq n PHE 63 Cb 0.45 0.04 -0.11 0.00 -0.00 0.00 0.00 39.48 39.86 1xfq n PHE 63 CO 0.00 0.00 0.00 -1.59 -0.00 0.00 0.00 176.76 175.17 1xfq s LYS 64 N -2.00 3.94 -0.21 -4.13 -2.85 -1.26 -4.96 119.74 108.27 1xfq s LYS 64 Ca 0.00 -0.33 0.02 0.00 -1.00 0.00 0.00 55.97 54.67 1xfq s LYS 64 Cb 0.00 -3.64 0.33 0.00 -2.06 0.00 0.00 37.83 32.46 1xfq s LYS 64 CO 0.00 -0.17 1.42 -0.40 0.10 0.00 0.00 175.35 176.30 1xfq n ASP 65 N 5.03 3.36 0.06 0.03 5.68 -1.26 -4.36 116.55 125.08 1xfq n ASP 65 Ca -0.14 -2.75 0.16 0.00 -0.50 0.00 0.00 54.79 51.56 1xfq n ASP 65 Cb 0.52 -0.66 0.66 0.00 -1.14 0.00 0.00 41.12 40.50 1xfq n ASP 65 CO 0.00 0.00 0.00 1.62 -1.33 0.00 0.00 177.20 177.49 1xfq h VAL 66 N 0.60 0.81 -4.08 2.12 3.04 -2.05 -3.47 116.25 113.22 1xfq h VAL 66 Ca 0.28 -0.01 0.00 0.00 -1.01 0.00 0.00 66.70 65.96 1xfq h VAL 66 Cb 1.85 0.77 -0.04 0.00 -2.01 0.00 0.00 31.29 31.86 1xfq h VAL 66 CO 0.51 0.01 -0.72 0.00 -1.01 0.00 0.00 177.57 176.36 1xfq n ALA 67 N -2.61 -3.34 -1.75 3.17 0.00 -1.26 -5.00 120.51 109.72 1xfq n ALA 67 Ca 0.07 0.88 -0.37 0.00 0.00 0.00 0.00 53.44 54.02 1xfq n ALA 67 Cb 0.46 -1.73 0.04 0.00 0.00 0.00 0.00 19.45 18.21 1xfq n ALA 67 CO 0.00 0.00 0.00 -2.14 0.00 0.00 0.00 177.50 175.36 1xfq s PRO 68 N -0.84 3.04 0.51 0.00 0.02 -1.26 -4.91 135.00 131.55 1xfq s PRO 68 Ca -0.09 1.94 0.30 0.00 0.02 0.00 0.00 61.00 63.17 1xfq s PRO 68 Cb 0.01 -2.04 1.16 0.00 0.02 0.00 0.00 34.50 33.64 1xfq s PRO 68 CO 0.42 -1.18 1.91 0.00 -0.33 0.00 0.00 177.00 177.82 1xfq s THR 70 N -3.66 0.38 0.01 0.00 2.01 -1.26 -5.15 115.64 107.98 1xfq s THR 70 Ca 0.01 -0.09 -0.28 0.00 0.31 0.00 0.00 61.69 61.65 1xfq s THR 70 Cb 0.09 -0.40 0.08 0.00 0.01 0.00 0.00 72.50 72.29 1xfq s THR 70 CO 0.58 0.16 0.72 1.51 -0.69 0.00 0.00 174.62 176.91 1xfq s ASP 71 N 0.62 -0.56 -0.37 3.53 -4.77 -1.26 -5.14 116.67 108.72 1xfq s ASP 71 Ca -0.07 0.35 0.01 0.00 -3.30 0.00 0.00 52.55 49.54 1xfq s ASP 71 Cb -0.10 0.51 0.15 0.00 -1.09 0.00 0.00 42.92 42.39 1xfq s ASP 71 CO -0.00 -0.70 0.28 -0.94 0.70 0.00 0.00 175.17 174.50 1xfq s SER 72 N -1.86 2.23 -0.64 2.11 1.04 -1.26 -5.08 113.70 110.23 1xfq s SER 72 Ca -0.04 -2.13 -0.27 0.00 0.48 0.00 0.00 55.95 53.99 1xfq s SER 72 Cb -0.01 -0.11 0.03 0.00 0.10 0.00 0.00 66.02 66.04 1xfq s SER 72 CO -0.01 -0.27 1.19 -2.84 0.98 0.00 0.00 173.24 172.28 1xfq s PRO 73 N 1.04 3.36 0.41 4.02 0.02 -1.26 -5.02 135.00 137.58 1xfq s PRO 73 Ca 0.20 -0.02 0.08 0.00 0.02 0.00 0.00 61.00 61.27 1xfq s PRO 73 Cb -0.17 -4.09 -0.03 0.00 0.02 0.00 0.00 34.50 30.23 1xfq s PRO 73 CO -0.02 -1.84 0.30 -2.00 -0.33 0.00 0.00 177.00 173.11 1xfq s GLU 74 N 5.10 2.42 -0.41 5.54 2.56 -1.26 -4.66 118.70 128.00 1xfq s GLU 74 Ca 0.38 -1.64 0.00 0.00 0.00 0.00 0.00 54.97 53.71 1xfq s GLU 74 Cb -0.09 -2.23 0.00 0.00 2.00 0.00 0.00 34.13 33.81 1xfq s GLU 74 CO 0.20 -0.15 0.00 1.19 -0.56 0.00 0.00 175.26 175.95 1xfq n PHE 75 N -1.42 -0.07 -2.32 5.30 3.01 -1.26 -5.01 117.46 115.69 1xfq n PHE 75 Ca 0.02 0.00 -0.42 0.00 1.01 0.00 0.00 57.45 58.05 1xfq n PHE 75 Cb 0.63 -1.27 -0.03 0.00 -0.01 0.00 0.00 39.48 38.80 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 -2.17 3.11 0.00 1.38 1.51 -1.26 -4.94 117.35 114.97 1xfq s TYR 76 Ca 0.00 1.03 0.00 0.00 -1.01 0.00 0.00 57.07 57.09 1xfq s TYR 76 Cb 0.00 -3.56 0.00 0.00 -0.11 0.00 0.00 41.96 38.29 1xfq s TYR 76 CO 0.00 -1.92 0.00 0.41 -1.11 0.00 0.00 175.55 172.93 1xfq n GLY 77 N 3.47 -0.05 2.52 0.71 0.00 -1.26 -4.91 105.19 105.66 1xfq n GLY 77 Ca 0.11 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.91 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 -1.21 2.00 0.05 1.61 5.02 -1.26 -4.92 118.16 119.44 1xfq n LYS 78 Ca 0.00 -4.07 -0.19 0.00 -2.02 0.00 0.00 58.31 52.03 1xfq n LYS 78 Cb 0.00 -1.93 -0.14 0.00 -0.02 0.00 0.00 35.03 32.93 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 3.13 0.52 -0.10 2.13 3.04 -1.95 0.48 116.94 124.18 1xfq h PHE 79 Ca 0.12 -0.38 -0.09 0.00 3.98 0.00 0.00 57.97 61.59 1xfq h PHE 79 Cb 0.75 -0.02 -0.01 0.00 2.56 0.00 0.00 35.95 39.23 1xfq h PHE 79 CO 0.63 1.55 -0.35 0.87 -2.02 0.00 0.00 178.31 178.99 1xfq h LYS 80 N 0.08 0.21 0.21 1.11 1.57 -2.01 -2.21 116.57 115.53 1xfq h LYS 80 Ca -0.32 -0.08 -0.34 0.00 -1.87 0.00 0.00 60.65 58.03 1xfq h LYS 80 Cb 2.05 -0.01 0.02 0.00 0.08 0.00 0.00 32.23 34.37 1xfq h LYS 80 CO 0.15 0.54 -1.57 0.93 -0.57 0.00 0.00 179.45 178.92 1xfq h GLU 81 N 0.18 0.44 -0.92 3.15 3.07 -1.96 -3.33 114.58 115.22 1xfq h GLU 81 Ca 0.02 -0.75 0.12 0.00 -0.50 0.00 0.00 59.36 58.25 1xfq h GLU 81 Cb 0.70 0.28 -0.07 0.00 -0.84 0.00 0.00 28.75 28.82 1xfq h GLU 81 CO 0.05 1.35 0.59 0.78 -1.40 0.00 0.00 179.01 180.38 1xfq h GLY 82 N 0.62 1.33 0.54 -3.84 0.00 0.53 0.85 103.07 103.11 1xfq h GLY 82 Ca -0.28 -0.35 -0.00 0.00 0.00 0.00 0.00 47.33 46.70 1xfq h GLY 82 CO 0.22 0.14 -0.03 -2.08 0.00 0.00 0.00 176.54 174.80 1xfq h VAL 83 N 0.82 1.22 0.00 4.60 2.07 -1.55 -2.46 116.25 120.95 1xfq h VAL 83 Ca 0.45 -1.01 -0.09 0.00 0.82 0.00 0.00 66.70 66.86 1xfq h VAL 83 Cb 0.57 1.88 -0.02 0.00 -1.52 0.00 0.00 31.29 32.20 1xfq h VAL 83 CO -0.21 0.25 -1.05 0.00 0.02 0.00 0.00 177.57 176.58 1xfq h ALA 84 N 0.36 0.63 -0.04 1.67 0.00 -1.38 -2.94 119.26 117.56 1xfq h ALA 84 Ca -0.01 -0.46 -0.18 0.00 0.00 0.00 0.00 54.91 54.27 1xfq h ALA 84 Cb 0.47 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.37 1xfq h ALA 84 CO 0.01 0.52 -0.74 0.66 0.00 0.00 0.00 179.25 179.70 1xfq h SER 85 N 0.00 0.31 0.00 0.00 4.64 0.55 -3.47 113.55 115.58 1xfq h SER 85 Ca -0.08 -0.21 0.00 0.00 -0.47 0.00 0.00 61.79 61.03 1xfq h SER 85 Cb 1.33 -0.09 0.00 0.00 -0.31 0.00 0.00 62.40 63.33 1xfq h SER 85 CO 0.03 0.95 0.00 0.61 -0.87 0.00 0.00 176.83 177.55 1xfq n GLY 86 N 0.57 0.45 2.66 -0.77 0.00 -0.94 -4.93 105.19 102.23 1xfq n GLY 86 Ca -0.03 -0.92 -0.09 0.00 0.00 0.00 0.00 46.02 44.98 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 1.67 -0.98 -4.57 1.61 0.23 -1.17 -5.05 115.26 107.00 1xfq n ASN 87 Ca 0.00 -2.76 -0.24 0.00 -0.53 0.00 0.00 54.58 51.06 1xfq n ASN 87 Cb 0.00 0.68 -0.06 0.00 -2.08 0.00 0.00 39.78 38.31 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 -2.98 3.00 -0.28 -4.53 0.20 -1.21 -4.82 118.68 108.06 1xfq s LEU 88 Ca 0.24 -0.85 -0.02 0.00 0.69 0.00 0.00 54.13 54.20 1xfq s LEU 88 Cb 0.39 -2.57 0.12 0.00 -0.43 0.00 0.00 46.19 43.70 1xfq s LEU 88 CO -0.05 -3.23 0.23 0.54 -0.29 0.00 0.00 176.35 173.54 1xfq s ASN 89 N 8.15 2.38 -0.04 3.68 2.20 -1.22 0.71 114.94 130.79 1xfq s ASN 89 Ca 0.75 -0.93 -0.13 0.00 -0.94 0.00 0.00 52.86 51.61 1xfq s ASN 89 Cb -0.06 0.17 0.02 0.00 -2.00 0.00 0.00 41.25 39.38 1xfq s ASN 89 CO 0.06 -0.40 0.29 -0.89 -2.94 0.00 0.00 177.10 173.22 1xfq s THR 90 N 2.26 0.04 -0.35 0.54 2.01 0.20 -4.98 115.64 115.36 1xfq s THR 90 Ca 0.09 -0.36 -0.14 0.00 0.31 0.00 0.00 61.69 61.59 1xfq s THR 90 Cb -0.15 -0.54 -0.01 0.00 0.01 0.00 0.00 72.50 71.81 1xfq s THR 90 CO -0.33 -0.20 0.30 0.00 -0.69 0.00 0.00 174.62 173.70 1xfq s MET 91 N -0.89 3.48 -0.10 4.92 0.23 -1.26 -0.92 119.30 124.77 1xfq s MET 91 Ca -0.10 -0.58 0.04 0.00 -1.03 0.00 0.00 55.69 54.02 1xfq s MET 91 Cb -0.05 -3.82 0.00 0.00 -1.53 0.00 0.00 34.83 29.44 1xfq s MET 91 CO 0.03 -0.51 -0.22 0.12 -2.03 0.00 0.00 175.02 172.42 1xfq s PHE 92 N 1.85 2.35 -0.28 3.16 5.36 0.01 -4.94 117.98 125.50 1xfq s PHE 92 Ca 0.08 -0.97 -0.20 0.00 -0.96 0.00 0.00 56.93 54.89 1xfq s PHE 92 Cb -0.17 -1.59 -0.02 0.00 -0.34 0.00 0.00 43.02 40.90 1xfq s PHE 92 CO 0.11 -0.40 0.60 -1.21 -1.46 0.00 0.00 175.22 172.86 1xfq s GLU 93 N 0.44 4.01 -0.49 10.12 8.01 -1.26 0.80 118.70 140.33 1xfq s GLU 93 Ca -0.17 0.39 -0.08 0.00 0.01 0.00 0.00 54.97 55.12 1xfq s GLU 93 Cb -0.17 -3.68 0.13 0.00 -4.31 0.00 0.00 34.13 26.09 1xfq s GLU 93 CO 0.07 -0.46 0.36 -0.47 0.01 0.00 0.00 175.26 174.77 1xfq s TYR 94 N 2.50 3.46 0.25 1.61 6.04 0.91 -4.98 117.35 127.14 1xfq s TYR 94 Ca 0.25 -2.01 -0.26 0.00 0.04 0.00 0.00 57.07 55.09 1xfq s TYR 94 Cb -0.15 -3.46 -0.09 0.00 -1.04 0.00 0.00 41.96 37.21 1xfq s TYR 94 CO 0.10 -0.98 0.86 0.99 -1.54 0.00 0.00 175.55 174.98 1xfq s THR 95 N 1.18 4.29 -0.15 4.34 2.01 -1.26 -2.38 115.64 123.66 1xfq s THR 95 Ca 0.07 1.75 0.05 0.00 0.31 0.00 0.00 61.69 63.87 1xfq s THR 95 Cb -0.25 -4.08 -0.12 0.00 0.01 0.00 0.00 72.50 68.06 1xfq s THR 95 CO -0.02 0.33 -0.07 0.49 -0.69 0.00 0.00 174.62 174.66 1xfq n PHE 96 N 1.05 0.00 -3.58 4.92 3.72 -1.26 -5.01 117.46 117.29 1xfq n PHE 96 Ca -0.02 0.00 -0.07 0.00 -0.05 0.00 0.00 57.45 57.32 1xfq n PHE 96 Cb 0.49 -0.61 -0.02 0.00 -0.94 0.00 0.00 39.48 38.40 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 -5.17 -0.31 0.00 4.37 3.68 -1.23 -5.05 116.67 112.96 1xfq s ASP 97 Ca -0.16 -0.13 0.00 0.00 2.13 0.00 0.00 52.55 54.40 1xfq s ASP 97 Cb 0.05 0.42 0.00 0.00 -1.45 0.00 0.00 42.92 41.94 1xfq s ASP 97 CO 0.42 -0.71 0.03 -1.22 0.13 0.00 0.00 175.17 173.81 1xfq n TYR 98 N -0.32 0.00 -0.03 -5.34 4.01 -1.26 -3.68 117.16 110.55 1xfq n TYR 98 Ca -0.08 0.00 -0.02 0.00 -0.16 0.00 0.00 57.90 57.64 1xfq n TYR 98 Cb 0.62 0.00 -0.01 0.00 -0.31 0.00 0.00 39.34 39.64 1xfq n TYR 98 CO 0.00 0.00 0.00 0.94 -0.46 0.00 0.00 176.86 177.34 1xfq n GLN 99 N -0.33 0.17 -0.07 -0.72 -0.06 -1.26 -4.51 117.38 110.59 1xfq n GLN 99 Ca 0.00 0.21 -0.10 0.00 -2.00 0.00 0.00 57.00 55.11 1xfq n GLN 99 Cb 0.02 -0.94 -0.07 0.00 -4.06 0.00 0.00 30.24 25.19 1xfq n GLN 99 CO 0.00 0.00 0.00 1.98 -0.20 0.00 0.00 177.06 178.84 1xfq h MET 100 N -0.34 0.00 -3.74 3.69 4.05 -2.00 -3.43 114.93 113.15 1xfq h MET 100 Ca 0.00 0.00 -0.64 0.00 -0.28 0.00 0.00 59.70 58.78 1xfq h MET 100 Cb 0.26 0.00 -0.41 0.00 -0.80 0.00 0.00 31.60 30.65 1xfq h MET 100 CO 0.00 0.51 -0.67 0.99 0.23 0.00 0.00 176.91 177.96 1xfq s THR 101 N -2.06 2.30 -0.50 -0.77 2.01 -1.26 -4.96 115.64 110.39 1xfq s THR 101 Ca -0.15 -2.87 0.01 0.00 0.31 0.00 0.00 61.69 58.99 1xfq s THR 101 Cb 0.01 -2.63 0.06 0.00 0.01 0.00 0.00 72.50 69.94 1xfq s THR 101 CO 0.37 -0.74 0.83 -0.81 -0.69 0.00 0.00 174.62 173.58 1xfq n PRO 102 N 3.57 1.21 -2.37 4.92 -0.04 -1.24 -3.52 135.00 137.52 1xfq n PRO 102 Ca 0.05 -0.24 -0.39 0.00 -0.04 0.00 0.00 63.50 62.87 1xfq n PRO 102 Cb 0.36 -1.33 -0.03 0.00 -0.04 0.00 0.00 33.50 32.45 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 -0.71 3.63 -0.17 0.52 2.01 -1.26 -4.87 115.64 114.78 1xfq s THR 103 Ca 0.04 0.12 -0.09 0.00 0.31 0.00 0.00 61.69 62.08 1xfq s THR 103 Cb 0.04 -4.60 -0.05 0.00 0.01 0.00 0.00 72.50 67.90 1xfq s THR 103 CO 0.01 -1.54 0.13 -0.75 -0.69 0.00 0.00 174.62 171.78 1xfq s LYS 104 N 6.08 3.93 0.28 4.92 2.20 -1.26 -4.26 119.74 131.63 1xfq s LYS 104 Ca 0.48 -0.20 0.06 0.00 -0.36 0.00 0.00 55.97 55.96 1xfq s LYS 104 Cb -0.08 -3.33 -0.03 0.00 -1.51 0.00 0.00 37.83 32.88 1xfq s LYS 104 CO 0.12 0.46 0.34 0.14 -0.36 0.00 0.00 175.35 176.04 1xfq s VAL 105 N -0.10 4.56 -0.14 4.02 -7.23 -1.00 -2.23 120.40 118.28 1xfq s VAL 105 Ca 0.10 -1.14 0.01 0.00 -1.81 0.00 0.00 61.98 59.14 1xfq s VAL 105 Cb -0.11 -3.56 -0.00 0.00 0.56 0.00 0.00 36.38 33.26 1xfq s VAL 105 CO 0.00 -0.27 -0.16 -0.75 -0.31 0.00 0.00 175.10 173.61 1xfq s LYS 106 N -4.00 3.23 -0.47 4.82 2.20 0.20 -0.06 119.74 125.66 1xfq s LYS 106 Ca 0.37 -0.75 -0.13 0.00 -0.36 0.00 0.00 55.97 55.10 1xfq s LYS 106 Cb -0.08 -2.59 0.09 0.00 -1.51 0.00 0.00 37.83 33.73 1xfq s LYS 106 CO 0.28 0.07 0.37 0.08 -0.36 0.00 0.00 175.35 175.79 1xfq s VAL 107 N 0.68 4.83 -0.62 4.02 1.01 0.24 -1.30 120.40 129.27 1xfq s VAL 107 Ca -0.08 -1.31 -0.22 0.00 0.00 0.00 0.00 61.98 60.38 1xfq s VAL 107 Cb -0.16 -3.97 0.07 0.00 0.00 0.00 0.00 36.38 32.33 1xfq s VAL 107 CO 0.02 -0.63 0.87 -2.28 0.00 0.00 0.00 175.10 173.08 1xfq s HIS 108 N 1.54 2.80 -0.27 5.22 2.46 0.55 -0.81 115.29 126.79 1xfq s HIS 108 Ca 0.04 -0.60 -0.10 0.00 0.47 0.00 0.00 55.06 54.87 1xfq s HIS 108 Cb -0.25 -4.14 -0.04 0.00 -0.13 0.00 0.00 32.58 28.02 1xfq s HIS 108 CO 0.04 -1.48 0.14 1.41 -2.47 0.00 0.00 174.74 172.38 1xfq s MET 109 N 3.59 3.85 -0.08 2.88 1.75 -0.10 0.36 119.30 131.55 1xfq s MET 109 Ca 0.20 -0.37 -0.01 0.00 -1.25 0.00 0.00 55.69 54.25 1xfq s MET 109 Cb -0.18 -3.53 0.03 0.00 2.84 0.00 0.00 34.83 33.99 1xfq s MET 109 CO 0.10 -0.16 0.01 0.21 -0.65 0.00 0.00 175.02 174.53 1xfq s LYS 110 N 1.65 0.56 -0.15 4.11 2.20 -0.83 -0.63 119.74 126.66 1xfq s LYS 110 Ca 0.07 0.10 -0.33 0.00 -0.36 0.00 0.00 55.97 55.44 1xfq s LYS 110 Cb -0.15 -1.01 -0.10 0.00 -1.51 0.00 0.00 37.83 35.05 1xfq s LYS 110 CO 0.08 -0.33 2.01 1.17 -0.36 0.00 0.00 175.35 177.92 1xfq n LYS 111 N 5.15 2.03 -1.75 4.03 4.81 0.22 0.11 118.16 132.76 1xfq n LYS 111 Ca -0.07 0.69 -0.39 0.00 -0.87 0.00 0.00 58.31 57.68 1xfq n LYS 111 Cb 0.50 -2.77 0.04 0.00 0.02 0.00 0.00 35.03 32.82 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 5.48 2.87 -1.19 3.14 0.00 0.36 -4.88 121.76 127.54 1xfq s ALA 112 Ca 0.97 1.38 0.25 0.00 0.00 0.00 0.00 51.96 54.56 1xfq s ALA 112 Cb -0.63 -3.58 1.18 0.00 0.00 0.00 0.00 23.12 20.09 1xfq s ALA 112 CO 0.47 -1.40 1.83 1.28 0.00 0.00 0.00 175.76 177.95 1xfq n LEU 113 N -0.94 0.00 0.03 0.00 7.99 -1.26 -2.84 117.00 119.97 1xfq n LEU 113 Ca 0.10 0.40 -0.19 0.00 -0.01 0.00 0.00 56.01 56.31 1xfq n LEU 113 Cb 0.44 -0.40 -0.14 0.00 -0.11 0.00 0.00 43.42 43.21 1xfq n LEU 113 CO 0.54 -0.06 0.08 -1.28 -1.51 0.00 0.00 177.39 175.17 1xfq h SER 114 N 0.00 0.38 -4.82 -1.43 0.87 -1.93 -3.51 113.55 103.12 1xfq h SER 114 Ca 0.00 -0.96 0.00 0.00 -1.23 0.00 0.00 61.79 59.60 1xfq h SER 114 Cb 0.35 -0.12 0.00 0.00 -0.44 0.00 0.00 62.40 62.18 1xfq h SER 114 CO 0.00 1.33 0.00 0.61 -0.53 0.00 0.00 176.83 178.24 1xfq n GLY 115 N 1.66 3.43 3.61 5.77 0.00 -1.13 -5.00 105.19 113.52 1xfq n GLY 115 Ca -0.14 -1.73 -0.27 0.00 0.00 0.00 0.00 46.02 43.88 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 -4.49 -3.48 1.61 9.92 -1.26 -4.92 116.55 113.92 1xfq n ASP 116 Ca 0.00 -0.58 -0.16 0.00 -0.53 0.00 0.00 54.79 53.52 1xfq n ASP 116 Cb 0.00 -3.64 -0.04 0.00 -0.64 0.00 0.00 41.12 36.80 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 -3.00 -0.62 -0.02 -2.24 1.04 -1.26 -0.77 113.70 106.82 1xfq s SER 117 Ca 0.53 0.43 -0.02 0.00 0.48 0.00 0.00 55.95 57.37 1xfq s SER 117 Cb -0.27 0.56 0.01 0.00 0.10 0.00 0.00 66.02 66.43 1xfq s SER 117 CO 0.65 -0.75 0.06 -0.31 0.98 0.00 0.00 173.24 173.86 1xfq s TYR 118 N -2.22 -0.05 0.54 5.02 1.51 0.21 -0.49 117.35 121.88 1xfq s TYR 118 Ca -0.06 0.17 -0.04 0.00 -1.01 0.00 0.00 57.07 56.12 1xfq s TYR 118 Cb -0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 41.96 41.81 1xfq s TYR 118 CO 0.01 -0.05 0.83 -1.58 -1.11 0.00 0.00 175.55 173.64 1xfq s TRP 119 N 0.32 3.28 -0.33 2.71 0.52 0.30 -0.94 118.94 124.79 1xfq s TRP 119 Ca -0.02 0.55 -0.01 0.00 0.02 0.00 0.00 56.10 56.64 1xfq s TRP 119 Cb -0.04 -2.58 0.11 0.00 -1.15 0.00 0.00 33.47 29.82 1xfq s TRP 119 CO -0.01 -0.64 0.16 0.08 0.02 0.00 0.00 176.95 176.55 1xfq s VAL 120 N -2.85 0.46 -0.55 4.03 1.01 0.18 -1.96 120.40 120.73 1xfq s VAL 120 Ca 0.52 -1.43 -0.19 0.00 0.00 0.00 0.00 61.98 60.88 1xfq s VAL 120 Cb -0.10 -1.35 0.08 0.00 0.00 0.00 0.00 36.38 35.01 1xfq s VAL 120 CO 0.43 -0.80 0.67 -0.36 0.00 0.00 0.00 175.10 175.04 1xfq s PHE 121 N 1.46 3.02 -0.14 5.22 0.40 0.16 -2.55 117.98 125.55 1xfq s PHE 121 Ca 0.13 -0.77 -0.11 0.00 -0.60 0.00 0.00 56.93 55.58 1xfq s PHE 121 Cb -0.19 -3.79 -0.05 0.00 0.51 0.00 0.00 43.02 39.50 1xfq s PHE 121 CO -0.19 -1.18 0.23 0.54 0.70 0.00 0.00 175.22 175.32 1xfq s VAL 122 N 2.66 5.35 -0.05 -0.44 0.11 0.62 -0.33 120.40 128.32 1xfq s VAL 122 Ca 0.13 0.41 0.00 0.00 -2.93 0.00 0.00 61.98 59.60 1xfq s VAL 122 Cb -0.22 -3.54 0.02 0.00 -1.53 0.00 0.00 36.38 31.11 1xfq s VAL 122 CO 0.09 0.49 -0.03 -0.54 -3.33 0.00 0.00 175.10 171.78 1xfq s LYS 123 N -0.20 0.76 0.12 1.54 -0.14 -0.42 -3.15 119.74 118.25 1xfq s LYS 123 Ca 0.15 -0.05 -0.02 0.00 -1.36 0.00 0.00 55.97 54.69 1xfq s LYS 123 Cb -0.13 -0.86 -0.05 0.00 -1.68 0.00 0.00 37.83 35.12 1xfq s LYS 123 CO 0.04 -0.13 0.31 -0.98 -0.76 0.00 0.00 175.35 173.83 1xfq s ARG 124 N 1.16 3.52 0.00 1.68 1.70 -1.26 0.58 118.95 126.33 1xfq s ARG 124 Ca -0.07 -0.30 0.21 0.00 -0.47 0.00 0.00 55.73 55.10 1xfq s ARG 124 Cb -0.14 -2.92 1.22 0.00 -0.57 0.00 0.00 34.95 32.54 1xfq s ARG 124 CO -0.01 0.51 1.61 1.33 -1.08 0.00 0.00 175.30 177.65