#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 -1.51 -2.85 1.96 0.00 -1.26 -4.89 120.51 111.95 1xfq n ALA 27 Ca 0.00 0.27 -0.42 0.00 0.00 0.00 0.00 53.44 53.29 1xfq n ALA 27 Cb 0.00 -1.03 -0.10 0.00 0.00 0.00 0.00 19.45 18.32 1xfq n ALA 27 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.50 177.44 1xfq s PHE 28 N -3.89 3.26 0.00 0.00 0.40 -1.26 -4.55 117.98 111.95 1xfq s PHE 28 Ca 0.00 -1.00 0.00 0.00 -0.60 0.00 0.00 56.93 55.33 1xfq s PHE 28 Cb 0.00 -2.72 0.00 0.00 0.51 0.00 0.00 43.02 40.81 1xfq s PHE 28 CO 0.00 -0.71 0.00 0.41 0.70 0.00 0.00 175.22 175.62 1xfq n GLY 29 N 5.06 0.00 3.23 4.36 0.00 -1.24 -4.40 105.19 112.19 1xfq n GLY 29 Ca -0.11 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.52 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 0.00 3.17 0.00 4.61 0.00 -1.26 0.35 121.76 128.64 1xfq s ALA 30 Ca 0.00 -2.12 0.01 0.00 0.00 0.00 0.00 51.96 49.84 1xfq s ALA 30 Cb 0.00 -2.47 -0.01 0.00 0.00 0.00 0.00 23.12 20.65 1xfq s ALA 30 CO 0.00 -1.59 -0.03 -1.50 0.00 0.00 0.00 175.76 172.64 1xfq s ILE 31 N 1.35 0.19 -0.13 0.00 2.07 -0.63 -2.90 121.20 121.14 1xfq s ILE 31 Ca 0.02 -0.24 -0.00 0.00 -1.41 0.00 0.00 60.65 59.02 1xfq s ILE 31 Cb -0.22 -0.19 -0.01 0.00 0.13 0.00 0.00 42.46 42.16 1xfq s ILE 31 CO 0.01 -0.04 -0.13 0.00 -1.91 0.00 0.00 174.94 172.87 1xfq s GLN 32 N -0.30 3.39 0.13 3.50 1.03 0.23 0.57 119.66 128.21 1xfq s GLN 32 Ca -0.02 -0.68 0.04 0.00 0.04 0.00 0.00 55.36 54.74 1xfq s GLN 32 Cb -0.02 -2.63 -0.04 0.00 0.03 0.00 0.00 33.01 30.34 1xfq s GLN 32 CO -0.00 0.22 -0.09 -0.48 -2.54 0.00 0.00 175.29 172.39 1xfq s LEU 33 N 0.34 2.52 0.62 2.60 0.05 -0.49 -1.77 118.68 122.56 1xfq s LEU 33 Ca -0.11 -1.00 -0.13 0.00 0.05 0.00 0.00 54.13 52.94 1xfq s LEU 33 Cb -0.16 -0.27 -0.03 0.00 -2.05 0.00 0.00 46.19 43.68 1xfq s LEU 33 CO 0.06 -0.36 1.04 1.51 -0.55 0.00 0.00 176.35 178.04 1xfq s ASP 34 N -3.10 5.91 0.00 1.48 1.47 0.40 0.41 116.67 123.24 1xfq s ASP 34 Ca 0.15 1.60 0.00 0.00 1.18 0.00 0.00 52.55 55.48 1xfq s ASP 34 Cb 0.03 -2.50 0.00 0.00 -0.34 0.00 0.00 42.92 40.11 1xfq s ASP 34 CO -0.01 -1.08 0.97 0.61 0.68 0.00 0.00 175.17 176.34 1xfq n GLY 35 N -1.89 1.82 0.00 2.12 0.00 -1.04 -2.72 105.19 103.49 1xfq n GLY 35 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.09 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 0.65 4.22 0.00 1.61 4.64 -1.26 -4.96 116.55 121.46 1xfq n ASP 36 Ca 0.00 0.00 0.00 0.00 -1.38 0.00 0.00 54.79 53.41 1xfq n ASP 36 Cb 0.44 0.35 0.00 0.00 -1.04 0.00 0.00 41.12 40.88 1xfq n ASP 36 CO 0.00 0.00 0.00 0.61 -0.82 0.00 0.00 177.20 176.99 1xfq n GLY 37 N 2.81 1.00 3.34 0.27 0.00 -1.10 -4.65 105.19 106.85 1xfq n GLY 37 Ca 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.81 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 -1.00 2.68 0.26 1.61 0.01 -1.26 -4.90 114.94 112.35 1xfq s ASN 38 Ca 0.00 -0.90 -0.26 0.00 -0.71 0.00 0.00 52.86 50.99 1xfq s ASN 38 Cb 0.00 -0.16 -0.09 0.00 0.41 0.00 0.00 41.25 41.41 1xfq s ASN 38 CO 0.00 -0.06 0.88 -0.63 -1.51 0.00 0.00 177.10 175.78 1xfq s ILE 39 N -2.28 4.26 -0.12 0.60 -1.09 -1.16 -0.45 121.20 120.96 1xfq s ILE 39 Ca 0.18 1.78 -0.08 0.00 -2.23 0.00 0.00 60.65 60.30 1xfq s ILE 39 Cb -0.05 -4.08 -0.05 0.00 -1.58 0.00 0.00 42.46 36.70 1xfq s ILE 39 CO 0.07 0.29 -0.19 0.18 -1.23 0.00 0.00 174.94 174.06 1xfq n LEU 40 N 0.95 1.21 -3.79 2.97 4.77 -0.79 -4.74 117.00 117.58 1xfq n LEU 40 Ca -0.01 0.20 -0.25 0.00 -0.03 0.00 0.00 56.01 55.92 1xfq n LEU 40 Cb 0.49 -0.48 -0.17 0.00 -2.33 0.00 0.00 43.42 40.94 1xfq n LEU 40 CO 0.46 0.05 -0.39 -1.58 -1.33 0.00 0.00 177.39 174.59 1xfq s GLN 41 N -2.34 0.83 -0.27 3.23 2.00 -0.73 -4.38 119.66 118.01 1xfq s GLN 41 Ca -0.19 -0.13 -0.08 0.00 -2.00 0.00 0.00 55.36 52.97 1xfq s GLN 41 Cb 0.06 -1.42 -0.02 0.00 0.80 0.00 0.00 33.01 32.43 1xfq s GLN 41 CO 0.25 -0.39 0.09 -0.47 -0.50 0.00 0.00 175.29 174.28 1xfq s TYR 42 N 1.88 3.12 -0.55 1.67 6.04 -1.26 -0.60 117.35 127.64 1xfq s TYR 42 Ca 0.03 -0.56 -0.16 0.00 0.04 0.00 0.00 57.07 56.42 1xfq s TYR 42 Cb -0.14 -2.27 0.13 0.00 -1.04 0.00 0.00 41.96 38.64 1xfq s TYR 42 CO -0.07 -0.42 0.53 -0.80 -1.54 0.00 0.00 175.55 173.26 1xfq s ASN 43 N 1.60 6.20 0.04 4.32 0.01 -1.14 -4.57 114.94 121.39 1xfq s ASN 43 Ca 0.05 -1.77 0.04 0.00 -0.71 0.00 0.00 52.86 50.47 1xfq s ASN 43 Cb -0.16 -2.22 -0.04 0.00 0.41 0.00 0.00 41.25 39.24 1xfq s ASN 43 CO 0.04 -0.88 -0.02 0.00 -1.51 0.00 0.00 177.10 174.72 1xfq s ALA 44 N 1.70 3.20 -0.12 0.60 0.00 -1.26 -4.49 121.76 121.39 1xfq s ALA 44 Ca 0.04 -1.05 -0.07 0.00 0.00 0.00 0.00 51.96 50.89 1xfq s ALA 44 Cb -0.29 -1.20 -0.04 0.00 0.00 0.00 0.00 23.12 21.59 1xfq s ALA 44 CO 0.03 0.66 0.13 0.00 0.00 0.00 0.00 175.76 176.58 1xfq s ALA 45 N -1.16 3.83 0.18 0.00 0.00 -1.26 -4.98 121.76 118.37 1xfq s ALA 45 Ca 0.21 -0.65 0.00 0.00 0.00 0.00 0.00 51.96 51.52 1xfq s ALA 45 Cb -0.11 -1.94 0.00 0.00 0.00 0.00 0.00 23.12 21.07 1xfq s ALA 45 CO 0.13 0.61 0.00 0.39 0.00 0.00 0.00 175.76 176.88 1xfq n GLU 46 N 2.03 -1.55 0.00 0.00 1.02 -1.26 -4.99 120.64 115.89 1xfq n GLU 46 Ca -0.20 1.02 0.00 0.00 -0.02 0.00 0.00 57.16 57.96 1xfq n GLU 46 Cb 0.55 -1.89 0.00 0.00 -0.02 0.00 0.00 31.44 30.08 1xfq n GLU 46 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1xfq n GLY 47 N -2.61 2.53 3.58 0.62 0.00 -1.26 -4.97 105.19 103.07 1xfq n GLY 47 Ca 0.01 -2.03 -0.38 0.00 0.00 0.00 0.00 46.02 43.61 1xfq n GLY 47 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 1xfq s ASP 48 N -0.79 6.29 0.00 1.61 1.47 -1.26 -4.23 116.67 119.75 1xfq s ASP 48 Ca 0.00 -2.14 0.00 0.00 1.18 0.00 0.00 52.55 51.59 1xfq s ASP 48 Cb 0.00 -2.58 0.00 0.00 -0.34 0.00 0.00 42.92 40.00 1xfq s ASP 48 CO 0.00 -1.75 0.00 2.30 0.68 0.00 0.00 175.17 176.40 1xfq n ILE 49 N 6.84 0.00 -1.65 2.11 -5.35 -1.26 -4.72 119.36 115.34 1xfq n ILE 49 Ca 0.47 0.00 -0.32 0.00 -0.27 0.00 0.00 62.75 62.62 1xfq n ILE 49 Cb 0.46 -0.55 -0.01 0.00 -1.74 0.00 0.00 39.64 37.81 1xfq n ILE 49 CO 0.00 0.00 0.00 1.07 -1.76 0.00 0.00 176.55 175.86 1xfq n THR 50 N -2.43 3.43 0.00 7.28 5.66 -1.26 -4.79 114.28 122.18 1xfq n THR 50 Ca 0.00 -3.50 0.00 0.00 -3.05 0.00 0.00 64.05 57.50 1xfq n THR 50 Cb 0.43 -1.42 0.00 0.00 -1.55 0.00 0.00 70.33 67.79 1xfq n THR 50 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1xfq n GLY 51 N 0.18 1.90 3.58 1.09 0.00 -1.26 -5.01 105.19 105.67 1xfq n GLY 51 Ca 0.51 -1.03 -0.42 0.00 0.00 0.00 0.00 46.02 45.08 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 -2.76 3.50 -0.15 1.61 0.52 -1.26 -4.74 118.95 115.68 1xfq s ARG 52 Ca 0.00 0.30 -0.00 0.00 -0.52 0.00 0.00 55.73 55.51 1xfq s ARG 52 Cb 0.00 -4.02 -0.01 0.00 0.52 0.00 0.00 34.95 31.44 1xfq s ARG 52 CO 0.00 -1.70 -0.13 0.34 0.02 0.00 0.00 175.30 173.83 1xfq s ASP 53 N 3.13 3.88 0.00 0.23 3.68 -1.26 -5.00 116.67 121.33 1xfq s ASP 53 Ca 0.45 -0.39 0.20 0.00 2.13 0.00 0.00 52.55 54.94 1xfq s ASP 53 Cb -0.08 -1.60 1.08 0.00 -1.45 0.00 0.00 42.92 40.87 1xfq s ASP 53 CO 0.26 0.12 1.63 -0.81 0.13 0.00 0.00 175.17 176.50 1xfq n PRO 54 N 3.83 0.39 -3.94 4.34 -0.04 -1.26 -4.36 135.00 133.97 1xfq n PRO 54 Ca -0.18 0.07 -0.30 0.00 -0.04 0.00 0.00 63.50 63.04 1xfq n PRO 54 Cb 0.52 -1.50 -0.14 0.00 -0.04 0.00 0.00 33.50 32.34 1xfq n PRO 54 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 1xfq s LYS 55 N -2.41 1.85 0.45 0.54 1.02 -1.26 -4.90 119.74 115.03 1xfq s LYS 55 Ca 0.23 -2.48 0.24 0.00 0.02 0.00 0.00 55.97 53.98 1xfq s LYS 55 Cb 0.14 -3.21 0.44 0.00 -0.52 0.00 0.00 37.83 34.67 1xfq s LYS 55 CO 0.29 -1.09 1.64 1.96 -0.92 0.00 0.00 175.35 177.23 1xfq h GLN 56 N 6.66 0.00 -6.20 1.68 4.20 -1.96 -3.42 115.11 116.07 1xfq h GLN 56 Ca -0.07 0.00 -0.57 0.00 0.06 0.00 0.00 58.65 58.07 1xfq h GLN 56 Cb 0.91 0.00 -0.19 0.00 0.30 0.00 0.00 27.48 28.50 1xfq h GLN 56 CO 0.65 0.02 -0.80 0.08 -0.67 0.00 0.00 178.83 178.10 1xfq s VAL 57 N -3.25 1.97 -0.65 -0.54 1.01 -1.26 -4.59 120.40 113.08 1xfq s VAL 57 Ca 0.06 -1.88 -0.13 0.00 0.00 0.00 0.00 61.98 60.04 1xfq s VAL 57 Cb 0.06 -1.88 0.02 0.00 0.00 0.00 0.00 36.38 34.58 1xfq s VAL 57 CO 0.66 -0.20 0.58 0.00 0.00 0.00 0.00 175.10 176.14 1xfq n ILE 58 N 0.45 -3.20 0.19 2.22 3.06 -1.26 -4.86 119.36 115.96 1xfq n ILE 58 Ca -0.14 0.02 0.03 0.00 -2.50 0.00 0.00 62.75 60.16 1xfq n ILE 58 Cb 0.56 -2.88 0.37 0.00 0.54 0.00 0.00 39.64 38.23 1xfq n ILE 58 CO 0.00 0.00 0.00 1.23 -2.50 0.00 0.00 176.55 175.28 1xfq h GLY 59 N 0.54 0.00 -7.73 4.50 0.00 -1.89 -3.36 103.07 95.12 1xfq h GLY 59 Ca -0.59 0.00 -0.78 0.00 0.00 0.00 0.00 47.33 45.97 1xfq h GLY 59 CO 0.30 0.00 0.12 1.25 0.00 0.00 0.00 176.54 178.21 1xfq s LYS 60 N -4.08 3.55 -0.54 4.80 2.47 -1.26 -4.99 119.74 119.69 1xfq s LYS 60 Ca -0.02 -2.34 -0.17 0.00 -1.56 0.00 0.00 55.97 51.88 1xfq s LYS 60 Cb 0.14 -4.45 0.11 0.00 -1.46 0.00 0.00 37.83 32.17 1xfq s LYS 60 CO 0.71 -1.33 0.54 1.21 0.16 0.00 0.00 175.35 176.65 1xfq s ASN 61 N 2.39 6.18 0.33 1.43 3.84 -1.26 -2.99 114.94 124.87 1xfq s ASN 61 Ca 0.18 -1.54 -0.14 0.00 0.21 0.00 0.00 52.86 51.57 1xfq s ASN 61 Cb -0.12 -2.23 0.03 0.00 -0.55 0.00 0.00 41.25 38.37 1xfq s ASN 61 CO -0.08 -0.89 0.66 0.12 -2.79 0.00 0.00 177.10 174.12 1xfq s PHE 62 N 1.97 0.28 -0.06 0.43 2.19 -1.26 -5.09 117.98 116.44 1xfq s PHE 62 Ca 0.06 -0.76 -0.03 0.00 0.33 0.00 0.00 56.93 56.54 1xfq s PHE 62 Cb -0.27 0.51 -0.01 0.00 -1.31 0.00 0.00 43.02 41.95 1xfq s PHE 62 CO 0.05 -1.31 -0.05 0.35 1.83 0.00 0.00 175.22 176.10 1xfq h PHE 63 N 2.07 0.00 -1.49 10.12 3.04 -1.97 -3.48 116.94 125.22 1xfq h PHE 63 Ca -0.27 0.00 0.09 0.00 3.98 0.00 0.00 57.97 61.77 1xfq h PHE 63 Cb 1.25 0.00 -0.27 0.00 2.56 0.00 0.00 35.95 39.49 1xfq h PHE 63 CO 1.00 0.00 0.55 -1.59 -2.02 0.00 0.00 178.31 176.25 1xfq s LYS 64 N -1.44 0.43 0.30 1.11 -2.85 -1.26 -4.86 119.74 111.17 1xfq s LYS 64 Ca -0.04 0.43 -0.11 0.00 -1.00 0.00 0.00 55.97 55.25 1xfq s LYS 64 Cb 0.01 0.21 0.01 0.00 -2.06 0.00 0.00 37.83 36.00 1xfq s LYS 64 CO 0.06 -0.07 0.56 0.16 0.10 0.00 0.00 175.35 176.16 1xfq s ASP 65 N -0.02 0.19 -0.22 0.03 1.47 -1.26 -5.06 116.67 111.80 1xfq s ASP 65 Ca 0.03 -1.10 0.18 0.00 1.18 0.00 0.00 52.55 52.85 1xfq s ASP 65 Cb -0.04 0.67 0.47 0.00 -0.34 0.00 0.00 42.92 43.68 1xfq s ASP 65 CO -0.07 -1.30 1.15 1.33 0.68 0.00 0.00 175.17 176.96 1xfq n VAL 66 N -0.47 1.50 -3.25 2.11 0.24 -1.26 -4.97 118.33 112.23 1xfq n VAL 66 Ca -0.02 -2.98 -0.04 0.00 -2.04 0.00 0.00 64.34 59.25 1xfq n VAL 66 Cb 0.61 0.41 -0.03 0.00 -1.47 0.00 0.00 33.84 33.36 1xfq n VAL 66 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1xfq s ALA 67 N -3.03 -1.71 -0.51 2.33 0.00 -1.26 -5.10 121.76 112.48 1xfq s ALA 67 Ca 0.36 0.16 -0.27 0.00 0.00 0.00 0.00 51.96 52.21 1xfq s ALA 67 Cb 0.36 -2.40 -0.03 0.00 0.00 0.00 0.00 23.12 21.05 1xfq s ALA 67 CO -0.04 -2.01 1.91 -2.14 0.00 0.00 0.00 175.76 173.48 1xfq s PRO 68 N 2.14 2.77 -0.00 0.00 0.02 -1.26 -4.90 135.00 133.77 1xfq s PRO 68 Ca 0.13 0.95 -0.01 0.00 0.02 0.00 0.00 61.00 62.09 1xfq s PRO 68 Cb -0.10 -4.36 -0.01 0.00 0.02 0.00 0.00 34.50 30.06 1xfq s PRO 68 CO -0.16 -2.54 0.31 0.00 -0.33 0.00 0.00 177.00 174.27 1xfq h THR 70 N -0.10 0.97 -1.81 0.00 1.35 -2.06 -3.46 112.91 107.81 1xfq h THR 70 Ca -0.00 -2.39 -0.61 0.00 -0.55 0.00 0.00 66.41 62.86 1xfq h THR 70 Cb 0.03 2.67 0.00 0.00 -1.73 0.00 0.00 68.15 69.12 1xfq h THR 70 CO 0.01 0.72 1.38 0.47 -0.25 0.00 0.00 175.52 177.85 1xfq n ASP 71 N -3.87 3.12 -0.05 5.36 9.92 -1.26 -4.87 116.55 124.90 1xfq n ASP 71 Ca -0.26 0.46 -0.22 0.00 -0.53 0.00 0.00 54.79 54.24 1xfq n ASP 71 Cb 0.92 -1.45 -0.13 0.00 -0.64 0.00 0.00 41.12 39.82 1xfq n ASP 71 CO 0.00 0.00 0.00 -1.20 0.13 0.00 0.00 177.20 176.13 1xfq n SER 72 N 9.93 2.02 -4.59 -2.24 7.64 -1.26 -4.85 113.62 120.26 1xfq n SER 72 Ca 0.30 0.28 -0.44 0.00 1.01 0.00 0.00 58.87 60.03 1xfq n SER 72 Cb 0.36 -0.89 -0.04 0.00 -1.01 0.00 0.00 64.21 62.64 1xfq n SER 72 CO 0.00 0.00 0.00 -2.65 -3.01 0.00 0.00 175.04 169.38 1xfq n PRO 73 N -3.87 2.00 -3.56 1.43 -0.02 -1.26 -4.95 135.00 124.77 1xfq n PRO 73 Ca -0.33 0.58 -0.41 0.00 -2.02 0.00 0.00 63.50 61.32 1xfq n PRO 73 Cb 0.90 -3.11 -0.09 0.00 -0.02 0.00 0.00 33.50 31.18 1xfq n PRO 73 CO 0.00 0.00 0.00 -1.21 1.98 0.00 0.00 175.50 176.27 1xfq s GLU 74 N 6.02 2.58 -0.17 -0.52 2.02 -1.26 -4.91 118.70 122.46 1xfq s GLU 74 Ca 1.00 -1.59 0.16 0.00 0.02 0.00 0.00 54.97 54.56 1xfq s GLU 74 Cb -0.42 -3.87 0.54 0.00 0.10 0.00 0.00 34.13 30.48 1xfq s GLU 74 CO 0.38 -1.07 1.44 1.19 0.02 0.00 0.00 175.26 177.22 1xfq n PHE 75 N 4.94 1.01 -2.78 1.61 3.01 -1.26 -4.96 117.46 119.03 1xfq n PHE 75 Ca -0.09 -0.83 -0.42 0.00 1.01 0.00 0.00 57.45 57.11 1xfq n PHE 75 Cb 0.42 -0.31 -0.03 0.00 -0.01 0.00 0.00 39.48 39.55 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 -2.66 3.34 -0.79 1.38 1.51 -1.26 -4.99 117.35 113.88 1xfq s TYR 76 Ca 0.42 1.32 -0.10 0.00 -1.01 0.00 0.00 57.07 57.70 1xfq s TYR 76 Cb 0.33 -3.15 0.21 0.00 -0.11 0.00 0.00 41.96 39.23 1xfq s TYR 76 CO 0.10 -0.42 0.69 0.20 -1.11 0.00 0.00 175.55 175.01 1xfq s GLY 77 N 1.25 2.68 -1.39 0.71 0.00 -1.26 -4.51 107.32 104.80 1xfq s GLY 77 Ca 0.40 -3.38 -0.09 0.00 0.00 0.00 0.00 44.72 41.65 1xfq s GLY 77 CO 0.07 1.21 1.12 0.28 0.00 0.00 0.00 173.10 175.78 1xfq n LYS 78 N 3.63 -7.25 0.14 2.90 4.76 -1.26 -4.78 118.16 116.30 1xfq n LYS 78 Ca 0.13 0.77 0.17 0.00 -2.87 0.00 0.00 58.31 56.52 1xfq n LYS 78 Cb 0.43 -5.78 0.75 0.00 -1.84 0.00 0.00 35.03 28.59 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 -2.49 0.00 -0.15 2.13 3.04 -1.98 0.26 116.94 117.75 1xfq h PHE 79 Ca -0.58 0.00 -0.13 0.00 3.98 0.00 0.00 57.97 61.25 1xfq h PHE 79 Cb 1.37 0.00 -0.01 0.00 2.56 0.00 0.00 35.95 39.87 1xfq h PHE 79 CO 0.51 0.00 -0.45 0.87 -2.02 0.00 0.00 178.31 177.22 1xfq h LYS 80 N 0.00 0.37 0.00 1.11 1.57 -1.97 -2.10 116.57 115.55 1xfq h LYS 80 Ca 0.14 -0.20 -0.24 0.00 -1.87 0.00 0.00 60.65 58.48 1xfq h LYS 80 Cb 0.64 0.01 -0.04 0.00 0.08 0.00 0.00 32.23 32.92 1xfq h LYS 80 CO -0.00 0.76 -1.40 1.49 -0.57 0.00 0.00 179.45 179.72 1xfq h GLU 81 N 0.30 0.00 -0.95 3.15 4.57 -1.39 -3.29 114.58 116.98 1xfq h GLU 81 Ca 0.02 0.00 0.05 0.00 -1.18 0.00 0.00 59.36 58.25 1xfq h GLU 81 Cb 0.92 0.00 -0.06 0.00 -0.16 0.00 0.00 28.75 29.45 1xfq h GLU 81 CO 0.08 0.59 0.62 0.78 -1.18 0.00 0.00 179.01 179.90 1xfq h GLY 82 N 3.41 1.39 0.74 1.92 0.00 -0.70 0.74 103.07 110.56 1xfq h GLY 82 Ca -0.18 -0.46 -0.02 0.00 0.00 0.00 0.00 47.33 46.67 1xfq h GLY 82 CO 0.09 0.37 -0.01 -2.08 0.00 0.00 0.00 176.54 174.91 1xfq h VAL 83 N 1.16 1.27 0.00 4.60 2.07 -1.52 -1.85 116.25 121.99 1xfq h VAL 83 Ca 0.39 -0.89 -0.12 0.00 0.82 0.00 0.00 66.70 66.90 1xfq h VAL 83 Cb 0.07 1.65 -0.02 0.00 -1.52 0.00 0.00 31.29 31.47 1xfq h VAL 83 CO -0.13 0.25 -0.58 0.00 0.02 0.00 0.00 177.57 177.14 1xfq h ALA 84 N 0.71 0.71 0.00 1.67 0.00 -1.43 -1.54 119.26 119.38 1xfq h ALA 84 Ca 0.03 -0.52 -0.00 0.00 0.00 0.00 0.00 54.91 54.41 1xfq h ALA 84 Cb 0.40 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.10 1xfq h ALA 84 CO 0.01 0.72 -0.00 0.77 0.00 0.00 0.00 179.25 180.74 1xfq h SER 85 N 0.00 0.00 0.00 0.00 0.02 0.41 -3.46 113.55 110.52 1xfq h SER 85 Ca -0.01 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.94 1xfq h SER 85 Cb 1.31 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.85 1xfq h SER 85 CO 0.07 0.00 0.00 0.61 -1.14 0.00 0.00 176.83 176.38 1xfq n GLY 86 N -1.46 0.46 2.69 -3.77 0.00 -0.58 -4.88 105.19 97.65 1xfq n GLY 86 Ca -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 45.93 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 0.00 -1.75 -4.10 1.61 0.23 -1.23 -5.04 115.26 104.97 1xfq n ASN 87 Ca 0.00 -2.56 -0.42 0.00 -0.53 0.00 0.00 54.58 51.07 1xfq n ASN 87 Cb 0.00 1.39 -0.13 0.00 -2.08 0.00 0.00 39.78 38.96 1xfq n ASN 87 CO 0.00 0.00 0.00 -0.11 -0.93 0.00 0.00 177.26 176.22 1xfq n LEU 88 N 0.73 0.37 -3.44 -4.53 0.00 -0.70 -4.54 117.00 104.88 1xfq n LEU 88 Ca 0.00 0.27 -0.19 0.00 0.00 0.00 0.00 56.01 56.10 1xfq n LEU 88 Cb 0.72 -0.84 -0.11 0.00 0.00 0.00 0.00 43.42 43.18 1xfq n LEU 88 CO -0.05 -0.68 -0.20 0.54 0.00 0.00 0.00 177.39 177.00 1xfq s ASN 89 N 7.66 1.88 0.04 1.96 2.20 -1.22 0.50 114.94 127.95 1xfq s ASN 89 Ca 1.22 -0.71 0.00 0.00 -0.94 0.00 0.00 52.86 52.43 1xfq s ASN 89 Cb -1.21 0.36 -0.03 0.00 -2.00 0.00 0.00 41.25 38.37 1xfq s ASN 89 CO 0.49 -0.38 -0.04 0.42 -2.94 0.00 0.00 177.10 174.64 1xfq s THR 90 N 2.32 0.29 -0.00 0.54 -4.23 0.86 -4.96 115.64 110.46 1xfq s THR 90 Ca 0.09 -1.34 0.00 0.00 -1.18 0.00 0.00 61.69 59.26 1xfq s THR 90 Cb -0.15 -0.89 0.00 0.00 1.34 0.00 0.00 72.50 72.81 1xfq s THR 90 CO -0.29 -0.68 -0.00 0.00 -0.54 0.00 0.00 174.62 173.10 1xfq s MET 91 N -2.54 0.08 -0.27 3.99 0.23 -1.26 -1.28 119.30 118.26 1xfq s MET 91 Ca -0.04 -0.00 -0.25 0.00 -1.03 0.00 0.00 55.69 54.36 1xfq s MET 91 Cb -0.03 -0.13 0.09 0.00 -1.53 0.00 0.00 34.83 33.24 1xfq s MET 91 CO -0.04 -0.01 0.85 0.12 -2.03 0.00 0.00 175.02 173.90 1xfq s PHE 92 N 0.18 -0.66 -0.42 3.16 5.36 -0.68 -4.96 117.98 119.96 1xfq s PHE 92 Ca -0.01 1.59 -0.21 0.00 -0.96 0.00 0.00 56.93 57.34 1xfq s PHE 92 Cb -0.03 0.31 0.02 0.00 -0.34 0.00 0.00 43.02 42.98 1xfq s PHE 92 CO -0.01 -0.32 0.64 -1.21 -1.46 0.00 0.00 175.22 172.86 1xfq s GLU 93 N 0.26 3.34 -0.24 10.12 2.02 -1.26 0.24 118.70 133.18 1xfq s GLU 93 Ca 0.01 -0.31 0.00 0.00 0.02 0.00 0.00 54.97 54.69 1xfq s GLU 93 Cb -0.05 -3.93 0.04 0.00 0.10 0.00 0.00 34.13 30.29 1xfq s GLU 93 CO -0.02 -0.96 -0.09 -0.47 0.02 0.00 0.00 175.26 173.74 1xfq s TYR 94 N 2.79 3.09 0.35 1.61 6.14 0.47 -4.96 117.35 126.85 1xfq s TYR 94 Ca 0.23 -1.83 -0.16 0.00 0.64 0.00 0.00 57.07 55.94 1xfq s TYR 94 Cb -0.14 -2.00 -0.09 0.00 0.42 0.00 0.00 41.96 40.14 1xfq s TYR 94 CO 0.18 -0.80 0.79 0.95 0.64 0.00 0.00 175.55 177.31 1xfq s THR 95 N 1.24 4.62 0.48 4.34 -4.23 -1.26 -2.89 115.64 117.94 1xfq s THR 95 Ca -0.02 1.06 -0.21 0.00 -1.18 0.00 0.00 61.69 61.33 1xfq s THR 95 Cb -0.17 -3.61 -0.08 0.00 1.34 0.00 0.00 72.50 69.98 1xfq s THR 95 CO -0.06 -0.24 1.07 -0.36 -0.54 0.00 0.00 174.62 174.50 1xfq s PHE 96 N -2.05 2.96 0.00 3.99 0.08 -0.81 -5.01 117.98 117.15 1xfq s PHE 96 Ca 0.56 1.58 0.00 0.00 0.12 0.00 0.00 56.93 59.19 1xfq s PHE 96 Cb -0.10 -3.16 0.00 0.00 -0.57 0.00 0.00 43.02 39.19 1xfq s PHE 96 CO 0.17 -1.03 0.28 -3.47 -0.10 0.00 0.00 175.22 171.07 1xfq n ASP 97 N -0.81 0.00 -3.22 1.36 -0.08 -1.26 -4.72 116.55 107.83 1xfq n ASP 97 Ca 0.09 0.29 -0.17 0.00 -1.51 0.00 0.00 54.79 53.49 1xfq n ASP 97 Cb 0.51 -0.02 -0.06 0.00 2.34 0.00 0.00 41.12 43.89 1xfq n ASP 97 CO 0.00 0.00 0.00 -0.31 0.12 0.00 0.00 177.20 177.01 1xfq s TYR 98 N -0.60 -0.19 -0.23 -0.67 2.02 -1.26 -4.93 117.35 111.49 1xfq s TYR 98 Ca 0.00 -1.25 -0.05 0.00 -0.37 0.00 0.00 57.07 55.40 1xfq s TYR 98 Cb 0.00 -0.38 -0.12 0.00 -0.40 0.00 0.00 41.96 41.06 1xfq s TYR 98 CO 0.00 -1.01 -0.25 1.04 -1.57 0.00 0.00 175.55 173.77 1xfq n GLN 99 N 3.44 0.52 0.00 -0.62 1.13 -1.26 -5.03 117.38 115.56 1xfq n GLN 99 Ca 0.19 0.17 0.00 0.00 -1.94 0.00 0.00 57.00 55.42 1xfq n GLN 99 Cb 0.49 -1.39 0.00 0.00 0.11 0.00 0.00 30.24 29.45 1xfq n GLN 99 CO 0.00 0.00 0.00 -0.12 -1.44 0.00 0.00 177.06 175.50 1xfq n MET 100 N -3.58 0.00 -4.66 -1.09 1.56 -1.26 -5.12 117.12 102.97 1xfq n MET 100 Ca -0.42 0.00 -0.34 0.00 -0.27 0.00 0.00 57.70 56.67 1xfq n MET 100 Cb 0.87 0.00 -0.12 0.00 2.15 0.00 0.00 33.22 36.12 1xfq n MET 100 CO 0.00 0.00 0.00 0.99 -0.73 0.00 0.00 175.97 176.23 1xfq s THR 101 N 0.00 3.57 -0.98 1.12 2.01 -1.26 -5.02 115.64 115.08 1xfq s THR 101 Ca 0.00 -0.52 -0.06 0.00 0.31 0.00 0.00 61.69 61.42 1xfq s THR 101 Cb 0.00 -2.46 -0.06 0.00 0.01 0.00 0.00 72.50 69.99 1xfq s THR 101 CO 0.00 0.58 2.19 -2.65 -0.69 0.00 0.00 174.62 174.05 1xfq n PRO 102 N 2.46 2.23 -1.71 4.92 -0.02 -1.26 -4.79 135.00 136.83 1xfq n PRO 102 Ca -0.18 -1.53 -0.43 0.00 -2.02 0.00 0.00 63.50 59.34 1xfq n PRO 102 Cb 0.53 -2.49 -0.02 0.00 -0.02 0.00 0.00 33.50 31.49 1xfq n PRO 102 CO 0.00 0.00 0.00 2.41 1.98 0.00 0.00 175.50 179.89 1xfq n THR 103 N 4.16 0.63 -3.64 3.45 -1.04 -1.26 -4.72 114.28 111.86 1xfq n THR 103 Ca 0.48 -0.16 -0.39 0.00 -2.04 0.00 0.00 64.05 61.94 1xfq n THR 103 Cb 0.14 -1.80 -0.10 0.00 -1.82 0.00 0.00 70.33 66.75 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 0.10 2.48 0.32 -2.82 2.20 -1.26 -1.92 119.74 118.84 1xfq s LYS 104 Ca 0.70 -1.56 0.09 0.00 -0.36 0.00 0.00 55.97 54.83 1xfq s LYS 104 Cb -0.56 -3.74 -0.04 0.00 -1.51 0.00 0.00 37.83 31.98 1xfq s LYS 104 CO 0.44 -1.00 0.08 0.14 -0.36 0.00 0.00 175.35 174.65 1xfq s VAL 105 N 1.36 3.04 -0.01 4.02 -7.23 -1.14 -0.54 120.40 119.89 1xfq s VAL 105 Ca 0.04 -1.81 0.06 0.00 -1.81 0.00 0.00 61.98 58.46 1xfq s VAL 105 Cb -0.23 -2.91 -0.01 0.00 0.56 0.00 0.00 36.38 33.78 1xfq s VAL 105 CO 0.00 -0.23 -0.18 -1.59 -0.31 0.00 0.00 175.10 172.79 1xfq s LYS 106 N -3.78 1.46 -0.05 4.82 -2.85 -0.78 -0.40 119.74 118.16 1xfq s LYS 106 Ca 0.36 -0.65 -0.04 0.00 -1.00 0.00 0.00 55.97 54.64 1xfq s LYS 106 Cb -0.03 -1.41 -0.04 0.00 -2.06 0.00 0.00 37.83 34.29 1xfq s LYS 106 CO 0.21 0.39 0.15 0.14 0.10 0.00 0.00 175.35 176.34 1xfq s VAL 107 N -0.43 5.36 -0.26 1.79 -7.23 0.14 -2.74 120.40 117.03 1xfq s VAL 107 Ca 0.07 -0.04 -0.03 0.00 -1.81 0.00 0.00 61.98 60.17 1xfq s VAL 107 Cb -0.07 -3.43 0.11 0.00 0.56 0.00 0.00 36.38 33.55 1xfq s VAL 107 CO -0.01 0.45 0.21 -2.28 -0.31 0.00 0.00 175.10 173.16 1xfq s HIS 108 N -1.18 -0.12 -0.16 2.82 5.04 0.11 -1.68 115.29 120.12 1xfq s HIS 108 Ca 0.22 -0.34 -0.00 0.00 -1.54 0.00 0.00 55.06 53.39 1xfq s HIS 108 Cb -0.12 -0.61 -0.00 0.00 0.04 0.00 0.00 32.58 31.89 1xfq s HIS 108 CO 0.12 -0.80 -0.14 0.00 -2.34 0.00 0.00 174.74 171.58 1xfq s MET 109 N 2.25 3.25 -0.02 2.88 0.23 -0.41 -0.13 119.30 127.35 1xfq s MET 109 Ca 0.08 -0.73 -0.08 0.00 -1.03 0.00 0.00 55.69 53.94 1xfq s MET 109 Cb -0.15 -2.67 0.01 0.00 -1.53 0.00 0.00 34.83 30.49 1xfq s MET 109 CO -0.28 0.01 0.16 -1.59 -2.03 0.00 0.00 175.02 171.29 1xfq s LYS 110 N 0.84 0.42 0.04 3.16 -2.85 -1.01 -0.10 119.74 120.24 1xfq s LYS 110 Ca -0.04 -0.19 -0.33 0.00 -1.00 0.00 0.00 55.97 54.41 1xfq s LYS 110 Cb -0.15 0.18 -0.12 0.00 -2.06 0.00 0.00 37.83 35.68 1xfq s LYS 110 CO -0.00 -0.09 1.81 1.17 0.10 0.00 0.00 175.35 178.33 1xfq n LYS 111 N 1.89 2.40 -1.99 1.78 4.81 0.18 0.67 118.16 127.91 1xfq n LYS 111 Ca -0.20 0.88 -0.37 0.00 -0.87 0.00 0.00 58.31 57.75 1xfq n LYS 111 Cb 0.56 -2.73 0.03 0.00 0.02 0.00 0.00 35.03 32.92 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 3.01 2.68 -1.59 3.14 0.00 0.22 -4.85 121.76 124.38 1xfq s ALA 112 Ca 0.86 1.09 0.24 0.00 0.00 0.00 0.00 51.96 54.15 1xfq s ALA 112 Cb -0.61 -3.47 1.27 0.00 0.00 0.00 0.00 23.12 20.31 1xfq s ALA 112 CO 0.44 -1.14 1.79 1.47 0.00 0.00 0.00 175.76 178.31 1xfq n LEU 113 N -1.26 0.00 0.19 0.00 -0.00 -1.26 -2.53 117.00 112.14 1xfq n LEU 113 Ca 0.12 0.20 0.08 0.00 -0.00 0.00 0.00 56.01 56.42 1xfq n LEU 113 Cb 0.48 -0.20 0.12 0.00 -0.00 0.00 0.00 43.42 43.82 1xfq n LEU 113 CO 0.47 -0.05 0.68 0.77 -0.00 0.00 0.00 177.39 179.27 1xfq h SER 114 N 0.00 0.00 0.00 1.45 4.64 -1.93 -3.50 113.55 114.22 1xfq h SER 114 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1xfq h SER 114 Cb 0.16 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.25 1xfq h SER 114 CO 0.00 0.19 0.00 0.61 -0.87 0.00 0.00 176.83 176.76 1xfq n GLY 115 N 1.13 0.59 3.36 -0.77 0.00 -1.05 -4.97 105.19 103.48 1xfq n GLY 115 Ca 0.03 -0.94 -0.41 0.00 0.00 0.00 0.00 46.02 44.70 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 4.42 -3.48 1.61 4.64 -1.26 -4.25 116.55 118.22 1xfq n ASP 116 Ca 0.00 -2.87 -0.12 0.00 -1.38 0.00 0.00 54.79 50.42 1xfq n ASP 116 Cb 0.00 -1.70 -0.03 0.00 -1.04 0.00 0.00 41.12 38.35 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 4.23 -0.51 0.00 1.67 1.04 -1.26 -2.48 113.70 116.39 1xfq s SER 117 Ca 0.54 0.18 0.01 0.00 0.48 0.00 0.00 55.95 57.15 1xfq s SER 117 Cb 0.06 0.50 -0.00 0.00 0.10 0.00 0.00 66.02 66.68 1xfq s SER 117 CO 0.05 -0.74 -0.02 -0.31 0.98 0.00 0.00 173.24 173.20 1xfq s TYR 118 N -2.83 0.19 0.58 5.02 1.51 0.17 0.72 117.35 122.71 1xfq s TYR 118 Ca -0.00 -0.09 -0.04 0.00 -1.01 0.00 0.00 57.07 55.92 1xfq s TYR 118 Cb -0.01 -0.12 0.01 0.00 -0.11 0.00 0.00 41.96 41.74 1xfq s TYR 118 CO -0.06 -0.02 0.86 -1.58 -1.11 0.00 0.00 175.55 173.64 1xfq s TRP 119 N -0.22 3.18 -0.31 2.71 0.52 0.21 -1.39 118.94 123.63 1xfq s TRP 119 Ca -0.01 0.49 -0.02 0.00 0.02 0.00 0.00 56.10 56.58 1xfq s TRP 119 Cb -0.02 -2.72 0.11 0.00 -1.15 0.00 0.00 33.47 29.69 1xfq s TRP 119 CO -0.00 -0.81 0.13 0.08 0.02 0.00 0.00 176.95 176.36 1xfq s VAL 120 N -2.92 0.50 -0.26 4.03 1.01 0.19 -2.41 120.40 120.54 1xfq s VAL 120 Ca 0.54 -1.26 -0.09 0.00 0.00 0.00 0.00 61.98 61.17 1xfq s VAL 120 Cb -0.10 -1.39 -0.04 0.00 0.00 0.00 0.00 36.38 34.85 1xfq s VAL 120 CO 0.43 -0.74 0.12 -0.36 0.00 0.00 0.00 175.10 174.55 1xfq s PHE 121 N 1.67 3.14 0.17 5.22 0.40 0.81 -1.61 117.98 127.78 1xfq s PHE 121 Ca 0.11 -0.22 0.09 0.00 -0.60 0.00 0.00 56.93 56.30 1xfq s PHE 121 Cb -0.18 -2.29 -0.04 0.00 0.51 0.00 0.00 43.02 41.02 1xfq s PHE 121 CO -0.26 -0.29 -0.19 0.14 0.70 0.00 0.00 175.22 175.32 1xfq s VAL 122 N 1.67 1.90 -0.23 -0.44 -7.23 0.16 0.10 120.40 116.32 1xfq s VAL 122 Ca 0.07 -1.94 -0.15 0.00 -1.81 0.00 0.00 61.98 58.14 1xfq s VAL 122 Cb -0.15 -1.89 0.07 0.00 0.56 0.00 0.00 36.38 34.97 1xfq s VAL 122 CO 0.06 -0.29 0.59 -0.75 -0.31 0.00 0.00 175.10 174.40 1xfq s LYS 123 N -2.79 0.61 0.08 4.82 2.20 -1.11 -3.73 119.74 119.83 1xfq s LYS 123 Ca 0.17 1.01 -0.20 0.00 -0.36 0.00 0.00 55.97 56.58 1xfq s LYS 123 Cb -0.06 0.13 -0.07 0.00 -1.51 0.00 0.00 37.83 36.33 1xfq s LYS 123 CO 0.07 -0.14 0.60 -0.98 -0.36 0.00 0.00 175.35 174.54 1xfq s ARG 124 N 1.28 4.26 0.00 4.03 1.70 -1.26 -1.87 118.95 127.09 1xfq s ARG 124 Ca -0.08 0.80 0.00 0.00 -0.47 0.00 0.00 55.73 55.98 1xfq s ARG 124 Cb -0.06 -3.25 0.00 0.00 -0.57 0.00 0.00 34.95 31.07 1xfq s ARG 124 CO -0.13 0.61 0.35 1.55 -1.08 0.00 0.00 175.30 176.60