#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 5.49 -3.63 -1.18 0.00 -1.26 -4.82 120.51 115.11 1xfq n ALA 27 Ca 0.00 -2.99 -0.11 0.00 0.00 0.00 0.00 53.44 50.34 1xfq n ALA 27 Cb 0.00 -1.37 -0.07 0.00 0.00 0.00 0.00 19.45 18.01 1xfq n ALA 27 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.50 177.62 1xfq s PHE 28 N -3.34 -0.74 0.00 0.00 2.19 -1.25 -0.31 117.98 114.53 1xfq s PHE 28 Ca 0.56 1.71 0.00 0.00 0.33 0.00 0.00 56.93 59.53 1xfq s PHE 28 Cb 0.47 0.35 0.00 0.00 -1.31 0.00 0.00 43.02 42.54 1xfq s PHE 28 CO 0.08 -0.36 0.00 0.41 1.83 0.00 0.00 175.22 177.19 1xfq n GLY 29 N 2.87 0.20 3.40 13.12 0.00 -1.26 -4.85 105.19 118.67 1xfq n GLY 29 Ca -0.15 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.51 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 -2.02 3.09 0.00 4.61 0.00 -1.22 0.16 121.76 126.37 1xfq s ALA 30 Ca 0.00 -1.21 0.02 0.00 0.00 0.00 0.00 51.96 50.76 1xfq s ALA 30 Cb 0.00 -2.05 -0.01 0.00 0.00 0.00 0.00 23.12 21.07 1xfq s ALA 30 CO 0.00 -0.59 -0.05 -1.50 0.00 0.00 0.00 175.76 173.62 1xfq s ILE 31 N 1.57 0.40 -0.16 0.00 2.07 0.15 0.13 121.20 125.36 1xfq s ILE 31 Ca 0.05 -0.30 -0.00 0.00 -1.41 0.00 0.00 60.65 58.99 1xfq s ILE 31 Cb -0.15 -0.36 -0.00 0.00 0.13 0.00 0.00 42.46 42.07 1xfq s ILE 31 CO 0.02 0.06 -0.13 0.00 -1.91 0.00 0.00 174.94 172.98 1xfq s GLN 32 N -0.26 3.26 0.13 3.50 1.03 0.12 0.74 119.66 128.17 1xfq s GLN 32 Ca 0.01 -0.72 0.06 0.00 0.04 0.00 0.00 55.36 54.75 1xfq s GLN 32 Cb -0.03 -2.69 -0.04 0.00 0.03 0.00 0.00 33.01 30.29 1xfq s GLN 32 CO -0.00 0.01 -0.15 -0.48 -2.54 0.00 0.00 175.29 172.12 1xfq s LEU 33 N 0.86 2.40 0.43 2.60 0.05 -0.50 -1.48 118.68 123.03 1xfq s LEU 33 Ca -0.04 -0.80 -0.23 0.00 0.05 0.00 0.00 54.13 53.11 1xfq s LEU 33 Cb -0.15 -0.61 -0.08 0.00 -2.05 0.00 0.00 46.19 43.29 1xfq s LEU 33 CO -0.00 -0.11 1.08 -0.62 -0.55 0.00 0.00 176.35 176.14 1xfq s ASP 34 N -2.43 6.55 -0.06 1.48 -1.08 0.18 0.35 116.67 121.66 1xfq s ASP 34 Ca 0.09 2.10 0.00 0.00 -0.52 0.00 0.00 52.55 54.22 1xfq s ASP 34 Cb -0.05 -2.59 0.06 0.00 -1.46 0.00 0.00 42.92 38.87 1xfq s ASP 34 CO 0.04 -0.64 1.67 0.61 0.52 0.00 0.00 175.17 177.36 1xfq n GLY 35 N 0.29 2.63 0.00 2.66 0.00 -0.65 -2.58 105.19 107.55 1xfq n GLY 35 Ca 0.06 -0.19 0.00 0.00 0.00 0.00 0.00 46.02 45.89 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 0.90 1.37 0.00 1.61 -0.08 -1.26 -4.87 116.55 114.22 1xfq n ASP 36 Ca 0.06 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.34 1xfq n ASP 36 Cb 0.56 0.21 0.00 0.00 2.34 0.00 0.00 41.12 44.22 1xfq n ASP 36 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1xfq n GLY 37 N 0.93 -0.36 3.87 0.27 0.00 -1.07 -4.89 105.19 103.95 1xfq n GLY 37 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 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 6.64 0.01 1.61 0.01 -1.25 -4.69 114.94 117.26 1xfq s ASN 38 Ca 0.00 0.93 -0.15 0.00 -0.71 0.00 0.00 52.86 52.93 1xfq s ASN 38 Cb 0.00 -2.23 -0.06 0.00 0.41 0.00 0.00 41.25 39.37 1xfq s ASN 38 CO 0.00 -0.07 0.43 -0.63 -1.51 0.00 0.00 177.10 175.32 1xfq s ILE 39 N -1.80 4.99 -0.02 0.60 -1.09 -0.92 0.52 121.20 123.48 1xfq s ILE 39 Ca 0.47 0.88 -0.06 0.00 -2.23 0.00 0.00 60.65 59.72 1xfq s ILE 39 Cb -0.11 -3.73 -0.03 0.00 -1.58 0.00 0.00 42.46 37.01 1xfq s ILE 39 CO 0.21 0.57 -0.12 -0.11 -1.23 0.00 0.00 174.94 174.26 1xfq n LEU 40 N 1.79 1.20 -3.89 2.97 7.94 -0.96 -3.29 117.00 122.76 1xfq n LEU 40 Ca -0.13 0.18 -0.11 0.00 -1.11 0.00 0.00 56.01 54.84 1xfq n LEU 40 Cb 0.52 -0.42 -0.10 0.00 0.53 0.00 0.00 43.42 43.95 1xfq n LEU 40 CO 0.38 -0.38 -0.19 -1.10 -1.11 0.00 0.00 177.39 174.98 1xfq s GLN 41 N -2.27 0.48 -0.15 1.96 -0.21 -0.55 -4.65 119.66 114.26 1xfq s GLN 41 Ca -0.11 -0.45 -0.00 0.00 0.02 0.00 0.00 55.36 54.82 1xfq s GLN 41 Cb 0.02 0.19 0.03 0.00 1.00 0.00 0.00 33.01 34.26 1xfq s GLN 41 CO 0.15 -0.11 -0.09 -0.47 -2.12 0.00 0.00 175.29 172.64 1xfq s TYR 42 N -1.50 1.90 -0.78 0.91 6.14 -1.26 0.13 117.35 122.89 1xfq s TYR 42 Ca -0.14 -1.12 -0.15 0.00 0.64 0.00 0.00 57.07 56.30 1xfq s TYR 42 Cb -0.07 -1.43 0.19 0.00 0.42 0.00 0.00 41.96 41.06 1xfq s TYR 42 CO 0.01 -0.63 0.77 -0.80 0.64 0.00 0.00 175.55 175.54 1xfq s ASN 43 N 1.57 6.63 -0.15 4.32 0.02 0.12 -4.96 114.94 122.48 1xfq s ASN 43 Ca 0.03 -2.40 -0.31 0.00 -1.02 0.00 0.00 52.86 49.15 1xfq s ASN 43 Cb -0.14 -2.24 0.13 0.00 0.02 0.00 0.00 41.25 39.03 1xfq s ASN 43 CO -0.09 -0.71 1.08 0.00 0.02 0.00 0.00 177.10 177.40 1xfq s ALA 44 N 0.83 -1.97 -0.82 0.60 0.00 -1.26 -3.42 121.76 115.72 1xfq s ALA 44 Ca 0.17 1.49 -0.15 0.00 0.00 0.00 0.00 51.96 53.47 1xfq s ALA 44 Cb -0.13 -0.36 0.19 0.00 0.00 0.00 0.00 23.12 22.82 1xfq s ALA 44 CO -0.06 -0.48 0.82 0.00 0.00 0.00 0.00 175.76 176.04 1xfq s ALA 45 N -1.98 3.91 -0.13 0.00 0.00 0.57 -4.74 121.76 119.39 1xfq s ALA 45 Ca 0.04 -3.14 0.18 0.00 0.00 0.00 0.00 51.96 49.04 1xfq s ALA 45 Cb -0.01 -3.60 0.29 0.00 0.00 0.00 0.00 23.12 19.80 1xfq s ALA 45 CO -0.04 -2.40 1.15 -1.91 0.00 0.00 0.00 175.76 172.56 1xfq n GLU 46 N 4.60 1.26 -1.91 0.00 2.13 -1.26 -4.94 120.64 120.51 1xfq n GLU 46 Ca 0.13 -2.58 -0.37 0.00 0.66 0.00 0.00 57.16 55.00 1xfq n GLU 46 Cb 0.47 -1.47 -0.04 0.00 0.27 0.00 0.00 31.44 30.67 1xfq n GLU 46 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1xfq n GLY 47 N -1.36 2.19 3.55 8.31 0.00 -1.26 -4.66 105.19 111.95 1xfq n GLY 47 Ca 0.16 -1.12 -0.40 0.00 0.00 0.00 0.00 46.02 44.65 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 5.17 5.76 -1.39 1.61 -1.08 -1.20 -3.45 116.67 122.10 1xfq s ASP 48 Ca 0.60 -0.04 -0.02 0.00 -0.52 0.00 0.00 52.55 52.56 1xfq s ASP 48 Cb 0.06 -2.55 0.02 0.00 -1.46 0.00 0.00 42.92 38.99 1xfq s ASP 48 CO 0.09 -2.07 0.62 -0.38 0.52 0.00 0.00 175.17 173.96 1xfq n ILE 49 N 6.79 -3.49 -3.04 4.11 2.08 -1.26 -3.02 119.36 121.53 1xfq n ILE 49 Ca 0.11 -0.42 -0.08 0.00 0.56 0.00 0.00 62.75 62.92 1xfq n ILE 49 Cb 0.50 -3.14 0.01 0.00 -0.75 0.00 0.00 39.64 36.26 1xfq n ILE 49 CO 0.00 0.00 0.00 0.41 0.56 0.00 0.00 176.55 177.52 1xfq n THR 50 N -4.37 -9.74 -3.26 1.39 -1.04 -1.22 -5.05 114.28 90.99 1xfq n THR 50 Ca -0.25 0.33 0.03 0.00 -2.04 0.00 0.00 64.05 62.13 1xfq n THR 50 Cb 0.66 -6.61 -0.02 0.00 -1.82 0.00 0.00 70.33 62.53 1xfq n THR 50 CO 0.00 0.00 0.00 -0.83 -0.64 0.00 0.00 175.07 173.60 1xfq s GLY 51 N -2.70 -0.48 0.12 3.41 0.00 -1.17 -5.12 107.32 101.39 1xfq s GLY 51 Ca 0.15 2.60 0.05 0.00 0.00 0.00 0.00 44.72 47.52 1xfq s GLY 51 CO 0.78 3.49 -0.12 1.09 0.00 0.00 0.00 173.10 178.33 1xfq s ARG 52 N 2.78 1.00 -0.37 2.90 1.70 -1.26 -3.26 118.95 122.43 1xfq s ARG 52 Ca 0.04 -1.26 -0.17 0.00 -0.47 0.00 0.00 55.73 53.86 1xfq s ARG 52 Cb -0.10 -0.78 0.00 0.00 -0.57 0.00 0.00 34.95 33.50 1xfq s ARG 52 CO -0.16 0.14 0.44 0.34 -1.08 0.00 0.00 175.30 174.97 1xfq s ASP 53 N -2.59 6.23 -0.27 -2.89 -1.08 -1.26 -4.93 116.67 109.87 1xfq s ASP 53 Ca 0.10 -0.30 0.09 0.00 -0.52 0.00 0.00 52.55 51.91 1xfq s ASP 53 Cb -0.03 -2.23 0.65 0.00 -1.46 0.00 0.00 42.92 39.85 1xfq s ASP 53 CO 0.02 -0.46 1.65 -0.81 0.52 0.00 0.00 175.17 176.09 1xfq n PRO 54 N 5.58 3.49 -0.10 4.34 -0.04 -1.24 -3.37 135.00 143.66 1xfq n PRO 54 Ca -0.07 -2.65 -0.20 0.00 -0.04 0.00 0.00 63.50 60.54 1xfq n PRO 54 Cb 0.49 -2.10 -0.07 0.00 -0.04 0.00 0.00 33.50 31.78 1xfq n PRO 54 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 1xfq n LYS 55 N -0.00 0.47 -0.05 0.54 5.02 -1.26 -4.61 118.16 118.26 1xfq n LYS 55 Ca 0.34 0.20 -0.11 0.00 -2.02 0.00 0.00 58.31 56.72 1xfq n LYS 55 Cb 1.23 -1.29 -0.15 0.00 -0.02 0.00 0.00 35.03 34.81 1xfq n LYS 55 CO 0.00 0.00 0.00 0.94 -0.52 0.00 0.00 177.40 177.82 1xfq n GLN 56 N -4.08 0.67 -4.15 1.97 7.27 -1.26 -4.72 117.38 113.08 1xfq n GLN 56 Ca -0.36 0.18 -0.34 0.00 0.07 0.00 0.00 57.00 56.54 1xfq n GLN 56 Cb 0.72 -1.67 -0.14 0.00 2.41 0.00 0.00 30.24 31.56 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 -2.55 3.48 0.32 1.69 1.01 -1.22 -4.90 120.40 118.23 1xfq s VAL 57 Ca -0.11 -0.48 0.00 0.00 0.00 0.00 0.00 61.98 61.39 1xfq s VAL 57 Cb 0.07 -2.55 0.00 0.00 0.00 0.00 0.00 36.38 33.90 1xfq s VAL 57 CO 0.80 0.45 0.00 -0.38 0.00 0.00 0.00 175.10 175.97 1xfq n ILE 58 N 4.32 -1.90 -0.96 2.22 5.41 -1.26 -3.73 119.36 123.46 1xfq n ILE 58 Ca -0.18 0.89 0.00 0.00 1.00 0.00 0.00 62.75 64.46 1xfq n ILE 58 Cb 0.52 -1.41 0.00 0.00 -0.71 0.00 0.00 39.64 38.03 1xfq n ILE 58 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1xfq n GLY 59 N -1.91 0.51 3.55 7.39 0.00 -1.21 -4.26 105.19 109.26 1xfq n GLY 59 Ca 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.63 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 -0.40 2.87 -0.51 1.61 2.47 -1.26 -4.93 119.74 119.59 1xfq s LYS 60 Ca 0.00 0.22 -0.09 0.00 -1.56 0.00 0.00 55.97 54.54 1xfq s LYS 60 Cb 0.00 -4.31 0.13 0.00 -1.46 0.00 0.00 37.83 32.19 1xfq s LYS 60 CO 0.00 -2.49 0.39 -0.80 0.16 0.00 0.00 175.35 172.62 1xfq s ASN 61 N 6.22 5.78 -0.05 1.43 -0.87 -1.26 -2.16 114.94 124.02 1xfq s ASN 61 Ca 0.53 -2.04 0.06 0.00 -1.57 0.00 0.00 52.86 49.84 1xfq s ASN 61 Cb -0.10 -2.03 -0.01 0.00 -0.02 0.00 0.00 41.25 39.09 1xfq s ASN 61 CO 0.18 -0.67 -0.23 0.12 -2.57 0.00 0.00 177.10 173.92 1xfq s PHE 62 N 1.17 2.47 0.15 2.20 2.19 -1.26 -5.08 117.98 119.82 1xfq s PHE 62 Ca 0.07 -0.61 0.04 0.00 0.33 0.00 0.00 56.93 56.76 1xfq s PHE 62 Cb -0.25 -1.60 -0.04 0.00 -1.31 0.00 0.00 43.02 39.82 1xfq s PHE 62 CO -0.01 -0.15 0.19 -0.06 1.83 0.00 0.00 175.22 177.02 1xfq s PHE 63 N -0.27 3.30 -0.28 10.12 0.40 -1.26 -4.67 117.98 125.33 1xfq s PHE 63 Ca -0.00 0.05 -0.28 0.00 -0.60 0.00 0.00 56.93 56.10 1xfq s PHE 63 Cb -0.13 -1.59 -0.03 0.00 0.51 0.00 0.00 43.02 41.78 1xfq s PHE 63 CO 0.03 0.52 1.90 -1.59 0.70 0.00 0.00 175.22 176.78 1xfq s LYS 64 N -3.07 3.35 -0.08 0.44 0.00 -1.26 -4.87 119.74 114.25 1xfq s LYS 64 Ca 0.32 1.65 -0.02 0.00 0.00 0.00 0.00 55.97 57.92 1xfq s LYS 64 Cb -0.11 -4.23 -0.01 0.00 0.00 0.00 0.00 37.83 33.49 1xfq s LYS 64 CO 0.25 -1.84 -0.04 0.38 0.00 0.00 0.00 175.35 174.11 1xfq h ASP 65 N 13.17 0.00 0.00 0.03 3.04 -2.00 -3.46 116.42 127.20 1xfq h ASP 65 Ca -0.36 0.00 0.00 0.00 -3.24 0.00 0.00 57.03 53.43 1xfq h ASP 65 Cb 1.19 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 39.48 1xfq h ASP 65 CO 1.01 0.42 -0.75 0.55 -2.04 0.00 0.00 179.24 178.42 1xfq n VAL 66 N -4.02 0.14 0.00 4.15 3.14 -1.26 -5.13 118.33 115.35 1xfq n VAL 66 Ca -0.01 0.04 0.00 0.00 -2.96 0.00 0.00 64.34 61.41 1xfq n VAL 66 Cb 0.05 -1.37 0.00 0.00 -1.06 0.00 0.00 33.84 31.46 1xfq n VAL 66 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1xfq n ALA 67 N -3.00 0.00 -2.01 1.55 0.00 -1.26 -5.09 120.51 110.70 1xfq n ALA 67 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 53.44 53.15 1xfq n ALA 67 Cb 0.37 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.78 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 -0.66 2.51 0.00 0.00 0.02 -1.26 -4.54 135.00 131.07 1xfq s PRO 68 Ca 0.00 0.02 0.05 0.00 0.02 0.00 0.00 61.00 61.10 1xfq s PRO 68 Cb 0.00 -4.86 0.09 0.00 0.02 0.00 0.00 34.50 29.75 1xfq s PRO 68 CO 0.00 -3.26 0.96 0.00 -0.33 0.00 0.00 177.00 174.37 1xfq n THR 70 N 0.10 1.13 0.00 0.00 -1.04 -1.26 -4.90 114.28 108.31 1xfq n THR 70 Ca -0.15 -0.41 0.00 0.00 -2.04 0.00 0.00 64.05 61.45 1xfq n THR 70 Cb 0.76 -1.29 0.00 0.00 -1.82 0.00 0.00 70.33 67.98 1xfq n THR 70 CO 0.00 0.00 0.00 -0.67 -0.64 0.00 0.00 175.07 173.76 1xfq n ASP 71 N -3.21 0.00 0.00 8.00 2.03 -1.26 -5.04 116.55 117.07 1xfq n ASP 71 Ca -0.36 0.00 0.00 0.00 0.52 0.00 0.00 54.79 54.95 1xfq n ASP 71 Cb 0.86 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 41.26 1xfq n ASP 71 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04 1xfq n SER 72 N 0.00 0.00 -3.81 1.67 2.88 -1.26 -5.05 113.62 108.05 1xfq n SER 72 Ca 0.00 0.00 -0.42 0.00 -1.33 0.00 0.00 58.87 57.12 1xfq n SER 72 Cb 0.00 0.00 -0.01 0.00 -0.75 0.00 0.00 64.21 63.45 1xfq n SER 72 CO 0.00 0.00 0.00 -2.65 -1.23 0.00 0.00 175.04 171.16 1xfq n PRO 73 N -0.22 2.57 0.35 -1.46 -0.02 -1.26 -4.75 135.00 130.21 1xfq n PRO 73 Ca 0.00 -2.51 -0.17 0.00 -2.02 0.00 0.00 63.50 58.81 1xfq n PRO 73 Cb 0.00 -3.25 -0.08 0.00 -0.02 0.00 0.00 33.50 30.15 1xfq n PRO 73 CO 0.00 0.00 0.00 1.49 1.98 0.00 0.00 175.50 178.97 1xfq h GLU 74 N 6.65 -0.86 0.00 -0.52 4.81 -2.05 -3.34 114.58 119.26 1xfq h GLU 74 Ca 0.52 0.06 -0.01 0.00 -0.13 0.00 0.00 59.36 59.80 1xfq h GLU 74 Cb 0.68 0.20 -0.02 0.00 0.63 0.00 0.00 28.75 30.23 1xfq h GLU 74 CO 1.85 -0.54 -0.25 1.97 -0.73 0.00 0.00 179.01 181.30 1xfq n PHE 75 N -5.42 0.00 -3.72 0.92 -1.74 -1.26 -5.04 117.46 101.19 1xfq n PHE 75 Ca -0.13 -0.96 -0.37 0.00 -0.56 0.00 0.00 57.45 55.43 1xfq n PHE 75 Cb 0.38 -0.16 -0.06 0.00 1.52 0.00 0.00 39.48 41.15 1xfq n PHE 75 CO 0.00 0.00 0.00 0.71 -0.56 0.00 0.00 176.76 176.91 1xfq s TYR 76 N -2.41 3.60 -0.83 2.97 1.51 -1.26 -5.04 117.35 115.90 1xfq s TYR 76 Ca 0.29 0.65 -0.07 0.00 -1.01 0.00 0.00 57.07 56.93 1xfq s TYR 76 Cb 0.27 -2.10 0.21 0.00 -0.11 0.00 0.00 41.96 40.23 1xfq s TYR 76 CO -0.01 0.62 0.73 0.20 -1.11 0.00 0.00 175.55 175.98 1xfq s GLY 77 N -0.74 2.80 -1.33 0.71 0.00 -1.26 -4.65 107.32 102.85 1xfq s GLY 77 Ca 0.17 -3.51 -0.06 0.00 0.00 0.00 0.00 44.72 41.32 1xfq s GLY 77 CO 0.06 1.21 1.05 0.28 0.00 0.00 0.00 173.10 175.70 1xfq n LYS 78 N 3.26 -6.94 -0.31 2.90 4.76 -1.26 -4.66 118.16 115.92 1xfq n LYS 78 Ca 0.15 0.78 0.15 0.00 -2.87 0.00 0.00 58.31 56.53 1xfq n LYS 78 Cb 0.41 -5.76 0.33 0.00 -1.84 0.00 0.00 35.03 28.17 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 -2.30 0.56 0.00 2.13 3.04 -1.99 0.46 116.94 118.85 1xfq h PHE 79 Ca -0.58 0.04 -0.20 0.00 3.98 0.00 0.00 57.97 61.21 1xfq h PHE 79 Cb 1.36 -0.10 -0.03 0.00 2.56 0.00 0.00 35.95 39.74 1xfq h PHE 79 CO 0.49 -0.15 -0.97 0.87 -2.02 0.00 0.00 178.31 176.52 1xfq h LYS 80 N 0.29 0.00 -0.04 1.11 1.57 -1.93 -2.65 116.57 114.93 1xfq h LYS 80 Ca 0.59 0.00 -0.19 0.00 -1.87 0.00 0.00 60.65 59.18 1xfq h LYS 80 Cb 1.21 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.52 1xfq h LYS 80 CO -0.61 0.97 -0.80 1.49 -0.57 0.00 0.00 179.45 179.93 1xfq h GLU 81 N 0.00 0.33 -1.00 3.15 4.81 -0.80 -2.48 114.58 118.58 1xfq h GLU 81 Ca -0.01 -0.30 0.07 0.00 -0.13 0.00 0.00 59.36 58.99 1xfq h GLU 81 Cb 1.73 0.07 -0.07 0.00 0.63 0.00 0.00 28.75 31.11 1xfq h GLU 81 CO 0.13 0.97 0.64 0.78 -0.73 0.00 0.00 179.01 180.80 1xfq h GLY 82 N 1.45 1.54 0.59 1.92 0.00 -0.13 0.26 103.07 108.70 1xfq h GLY 82 Ca -0.04 -0.47 -0.01 0.00 0.00 0.00 0.00 47.33 46.81 1xfq h GLY 82 CO 0.13 0.31 -0.12 -2.08 0.00 0.00 0.00 176.54 174.78 1xfq h VAL 83 N 1.15 0.76 0.00 4.60 2.07 -1.24 -2.51 116.25 121.07 1xfq h VAL 83 Ca 0.44 -0.74 -0.06 0.00 0.82 0.00 0.00 66.70 67.16 1xfq h VAL 83 Cb 0.22 1.15 -0.01 0.00 -1.52 0.00 0.00 31.29 31.13 1xfq h VAL 83 CO -0.19 0.15 -0.55 0.00 0.02 0.00 0.00 177.57 177.00 1xfq h ALA 84 N -0.19 0.75 0.00 1.67 0.00 -1.26 -2.39 119.26 117.84 1xfq h ALA 84 Ca -0.03 -0.28 -0.11 0.00 0.00 0.00 0.00 54.91 54.49 1xfq h ALA 84 Cb 0.50 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.29 1xfq h ALA 84 CO 0.06 0.35 -0.51 1.03 0.00 0.00 0.00 179.25 180.18 1xfq h SER 85 N 0.00 0.00 0.00 0.00 0.87 -0.61 -3.47 113.55 110.34 1xfq h SER 85 Ca -0.02 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.54 1xfq h SER 85 Cb 1.22 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.18 1xfq h SER 85 CO 0.03 0.51 0.00 0.61 -0.53 0.00 0.00 176.83 177.45 1xfq n GLY 86 N 0.00 0.62 2.67 5.77 0.00 -0.90 -4.96 105.19 108.40 1xfq n GLY 86 Ca -0.01 -0.76 -0.08 0.00 0.00 0.00 0.00 46.02 45.16 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 1.48 -1.37 -4.01 1.61 0.23 -1.09 -5.03 115.26 107.08 1xfq n ASN 87 Ca 0.00 -2.78 -0.40 0.00 -0.53 0.00 0.00 54.58 50.87 1xfq n ASN 87 Cb 0.12 0.90 -0.03 0.00 -2.08 0.00 0.00 39.78 38.68 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 -0.28 4.74 -3.47 -4.53 0.00 -0.97 -4.73 117.00 107.75 1xfq n LEU 88 Ca 0.02 -3.44 -0.24 0.00 0.00 0.00 0.00 56.01 52.35 1xfq n LEU 88 Cb 0.80 -1.49 -0.12 0.00 0.00 0.00 0.00 43.42 42.61 1xfq n LEU 88 CO 0.01 -0.20 -0.26 0.21 0.00 0.00 0.00 177.39 177.15 1xfq s ASN 89 N 4.71 2.69 0.01 1.96 2.47 -1.25 0.58 114.94 126.11 1xfq s ASN 89 Ca 0.56 -1.12 -0.00 0.00 0.42 0.00 0.00 52.86 52.72 1xfq s ASN 89 Cb 0.10 0.02 -0.01 0.00 -1.45 0.00 0.00 41.25 39.91 1xfq s ASN 89 CO 0.06 -0.41 -0.01 -0.89 -3.72 0.00 0.00 177.10 172.13 1xfq s THR 90 N 2.14 0.07 -0.07 -5.21 2.01 0.12 -4.95 115.64 109.75 1xfq s THR 90 Ca 0.10 -0.57 0.03 0.00 0.31 0.00 0.00 61.69 61.55 1xfq s THR 90 Cb -0.15 -0.18 0.01 0.00 0.01 0.00 0.00 72.50 72.19 1xfq s THR 90 CO -0.33 -0.31 -0.15 0.00 -0.69 0.00 0.00 174.62 173.14 1xfq s MET 91 N -0.92 2.01 -0.18 4.92 0.23 -1.26 -0.80 119.30 123.30 1xfq s MET 91 Ca -0.10 -0.52 -0.24 0.00 -1.03 0.00 0.00 55.69 53.80 1xfq s MET 91 Cb -0.06 -1.62 0.06 0.00 -1.53 0.00 0.00 34.83 31.68 1xfq s MET 91 CO -0.01 0.05 0.63 0.12 -2.03 0.00 0.00 175.02 173.79 1xfq s PHE 92 N 0.62 -0.66 -0.52 3.16 5.36 -0.52 -4.97 117.98 120.45 1xfq s PHE 92 Ca -0.15 1.50 -0.20 0.00 -0.96 0.00 0.00 56.93 57.12 1xfq s PHE 92 Cb -0.16 0.27 0.05 0.00 -0.34 0.00 0.00 43.02 42.84 1xfq s PHE 92 CO 0.05 -0.40 0.69 -1.21 -1.46 0.00 0.00 175.22 172.88 1xfq s GLU 93 N -0.11 3.17 -0.22 10.12 2.02 -1.26 -0.23 118.70 132.19 1xfq s GLU 93 Ca -0.03 -0.76 -0.05 0.00 0.02 0.00 0.00 54.97 54.14 1xfq s GLU 93 Cb -0.03 -4.09 -0.02 0.00 0.10 0.00 0.00 34.13 30.09 1xfq s GLU 93 CO 0.03 -1.28 0.00 -0.47 0.02 0.00 0.00 175.26 173.57 1xfq s TYR 94 N 2.90 3.02 0.20 1.61 6.14 0.14 -4.94 117.35 126.42 1xfq s TYR 94 Ca 0.18 -0.62 -0.07 0.00 0.64 0.00 0.00 57.07 57.20 1xfq s TYR 94 Cb -0.18 -2.13 -0.06 0.00 0.42 0.00 0.00 41.96 40.01 1xfq s TYR 94 CO 0.13 -0.38 0.47 0.95 0.64 0.00 0.00 175.55 177.37 1xfq s THR 95 N 1.31 5.05 0.36 4.34 -4.23 -1.26 -1.19 115.64 120.02 1xfq s THR 95 Ca 0.04 0.21 0.07 0.00 -1.18 0.00 0.00 61.69 60.83 1xfq s THR 95 Cb -0.15 -3.64 -0.00 0.00 1.34 0.00 0.00 72.50 70.05 1xfq s THR 95 CO 0.01 -0.06 0.50 -0.36 -0.54 0.00 0.00 174.62 174.16 1xfq s PHE 96 N -1.79 3.04 -1.58 3.99 0.08 0.28 -4.99 117.98 117.01 1xfq s PHE 96 Ca 0.44 -0.26 -0.11 0.00 0.12 0.00 0.00 56.93 57.12 1xfq s PHE 96 Cb -0.11 -2.10 -0.06 0.00 -0.57 0.00 0.00 43.02 40.17 1xfq s PHE 96 CO 0.24 -0.13 2.80 -0.25 -0.10 0.00 0.00 175.22 177.78 1xfq n ASP 97 N -1.71 7.66 -3.93 1.36 8.00 -1.26 -4.76 116.55 121.92 1xfq n ASP 97 Ca 0.02 -2.63 -0.26 0.00 0.71 0.00 0.00 54.79 52.64 1xfq n ASP 97 Cb 0.58 -1.57 -0.17 0.00 -0.02 0.00 0.00 41.12 39.94 1xfq n ASP 97 CO 0.00 0.00 0.00 -0.31 -0.39 0.00 0.00 177.20 176.50 1xfq s TYR 98 N 2.42 1.38 -0.20 1.24 2.02 -1.26 -5.01 117.35 117.94 1xfq s TYR 98 Ca 0.65 -0.62 0.16 0.00 -0.37 0.00 0.00 57.07 56.89 1xfq s TYR 98 Cb 0.17 -1.13 -0.24 0.00 -0.40 0.00 0.00 41.96 40.36 1xfq s TYR 98 CO -0.07 -0.42 0.04 0.94 -1.57 0.00 0.00 175.55 174.48 1xfq n GLN 99 N 4.62 0.74 0.39 -0.62 7.27 -1.26 -4.37 117.38 124.15 1xfq n GLN 99 Ca -0.16 0.00 -0.18 0.00 0.07 0.00 0.00 57.00 56.73 1xfq n GLN 99 Cb 0.50 -1.51 -0.09 0.00 2.41 0.00 0.00 30.24 31.55 1xfq n GLN 99 CO 0.00 0.00 0.00 0.52 0.07 0.00 0.00 177.06 177.65 1xfq h MET 100 N 0.00 -0.94 -5.55 3.69 2.86 -2.01 -3.40 114.93 109.58 1xfq h MET 100 Ca -0.54 0.06 -0.66 0.00 -2.06 0.00 0.00 59.70 56.50 1xfq h MET 100 Cb 2.20 0.21 -0.25 0.00 0.06 0.00 0.00 31.60 33.83 1xfq h MET 100 CO 0.02 -0.63 -0.74 0.99 1.06 0.00 0.00 176.91 177.61 1xfq s THR 101 N -6.04 3.24 -1.01 2.22 2.01 -1.26 -5.05 115.64 109.75 1xfq s THR 101 Ca -0.18 -0.61 -0.24 0.00 0.31 0.00 0.00 61.69 60.97 1xfq s THR 101 Cb 0.03 -2.35 -0.07 0.00 0.01 0.00 0.00 72.50 70.12 1xfq s THR 101 CO 0.62 0.54 1.96 -2.84 -0.69 0.00 0.00 174.62 174.20 1xfq s PRO 102 N 0.07 2.49 -0.87 4.92 0.02 -1.26 -4.64 135.00 135.73 1xfq s PRO 102 Ca -0.04 -0.61 -0.24 0.00 0.02 0.00 0.00 61.00 60.12 1xfq s PRO 102 Cb -0.14 -5.12 0.05 0.00 0.02 0.00 0.00 34.50 29.30 1xfq s PRO 102 CO 0.04 -3.67 1.32 0.99 -0.33 0.00 0.00 177.00 175.35 1xfq s THR 103 N 10.67 3.91 -0.12 0.99 2.01 -1.26 -4.90 115.64 126.94 1xfq s THR 103 Ca 0.70 -0.27 0.03 0.00 0.31 0.00 0.00 61.69 62.46 1xfq s THR 103 Cb -0.05 -4.96 0.01 0.00 0.01 0.00 0.00 72.50 67.52 1xfq s THR 103 CO 0.05 -1.84 -0.19 -0.75 -0.69 0.00 0.00 174.62 171.19 1xfq s LYS 104 N 5.11 2.67 0.25 4.92 2.20 -1.26 -0.55 119.74 133.07 1xfq s LYS 104 Ca 0.39 -0.73 0.10 0.00 -0.36 0.00 0.00 55.97 55.36 1xfq s LYS 104 Cb -0.05 -2.16 -0.05 0.00 -1.51 0.00 0.00 37.83 34.07 1xfq s LYS 104 CO 0.02 0.01 -0.17 0.14 -0.36 0.00 0.00 175.35 175.00 1xfq s VAL 105 N 0.77 2.10 -0.20 4.02 -7.23 -0.33 -0.16 120.40 119.37 1xfq s VAL 105 Ca -0.10 -2.30 -0.00 0.00 -1.81 0.00 0.00 61.98 57.77 1xfq s VAL 105 Cb -0.16 -2.19 0.02 0.00 0.56 0.00 0.00 36.38 34.61 1xfq s VAL 105 CO 0.01 -0.49 -0.15 -0.75 -0.31 0.00 0.00 175.10 173.41 1xfq s LYS 106 N -3.58 2.98 -0.03 4.82 2.20 0.74 0.27 119.74 127.14 1xfq s LYS 106 Ca 0.26 -0.86 -0.05 0.00 -0.36 0.00 0.00 55.97 54.97 1xfq s LYS 106 Cb -0.03 -2.73 -0.04 0.00 -1.51 0.00 0.00 37.83 33.52 1xfq s LYS 106 CO 0.11 -0.26 0.20 0.14 -0.36 0.00 0.00 175.35 175.18 1xfq s VAL 107 N 1.31 5.41 -0.26 4.02 -7.23 0.68 -1.94 120.40 122.40 1xfq s VAL 107 Ca 0.03 0.03 -0.03 0.00 -1.81 0.00 0.00 61.98 60.20 1xfq s VAL 107 Cb -0.14 -3.52 0.09 0.00 0.56 0.00 0.00 36.38 33.37 1xfq s VAL 107 CO -0.09 0.41 0.10 -2.28 -0.31 0.00 0.00 175.10 172.93 1xfq s HIS 108 N -1.25 0.65 -0.10 2.82 2.46 0.76 -1.43 115.29 119.20 1xfq s HIS 108 Ca 0.24 -0.92 -0.08 0.00 0.47 0.00 0.00 55.06 54.78 1xfq s HIS 108 Cb -0.13 -1.02 -0.04 0.00 -0.13 0.00 0.00 32.58 31.26 1xfq s HIS 108 CO 0.15 -0.74 0.18 -1.64 -2.47 0.00 0.00 174.74 170.22 1xfq s MET 109 N 1.98 3.52 -0.04 2.88 -1.94 0.02 -0.91 119.30 124.81 1xfq s MET 109 Ca 0.06 -0.05 -0.02 0.00 -1.71 0.00 0.00 55.69 53.98 1xfq s MET 109 Cb -0.16 -3.19 0.03 0.00 2.01 0.00 0.00 34.83 33.52 1xfq s MET 109 CO -0.25 0.77 0.08 -1.59 -0.01 0.00 0.00 175.02 174.01 1xfq s LYS 110 N -1.04 -0.02 -0.35 2.03 -2.85 -0.89 -0.70 119.74 115.91 1xfq s LYS 110 Ca 0.16 0.33 -0.29 0.00 -1.00 0.00 0.00 55.97 55.18 1xfq s LYS 110 Cb -0.13 -0.33 -0.07 0.00 -2.06 0.00 0.00 37.83 35.24 1xfq s LYS 110 CO 0.06 -0.24 2.29 1.17 0.10 0.00 0.00 175.35 178.73 1xfq n LYS 111 N 4.72 1.48 -1.64 1.78 4.81 0.19 0.48 118.16 129.98 1xfq n LYS 111 Ca -0.16 0.32 -0.50 0.00 -0.87 0.00 0.00 58.31 57.09 1xfq n LYS 111 Cb 0.50 -3.11 -0.05 0.00 0.02 0.00 0.00 35.03 32.39 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 12.60 0.12 0.60 3.14 0.00 0.87 -4.80 120.51 133.04 1xfq n ALA 112 Ca 0.35 0.45 0.07 0.00 0.00 0.00 0.00 53.44 54.31 1xfq n ALA 112 Cb 0.43 -2.23 0.33 0.00 0.00 0.00 0.00 19.45 17.97 1xfq n ALA 112 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1xfq n LEU 113 N 3.58 0.00 0.20 0.00 7.99 -1.26 -0.37 117.00 127.14 1xfq n LEU 113 Ca 0.19 0.36 0.06 0.00 -0.01 0.00 0.00 56.01 56.61 1xfq n LEU 113 Cb 0.23 -0.36 0.38 0.00 -0.11 0.00 0.00 43.42 43.56 1xfq n LEU 113 CO 0.66 -0.19 0.71 0.28 -1.51 0.00 0.00 177.39 177.34 1xfq h SER 114 N 0.00 0.00 -2.70 -1.43 0.02 -1.93 -3.49 113.55 104.02 1xfq h SER 114 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1xfq h SER 114 Cb 0.16 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.70 1xfq h SER 114 CO 0.00 0.34 0.00 0.61 -1.14 0.00 0.00 176.83 176.64 1xfq n GLY 115 N 0.11 1.51 3.56 -3.77 0.00 0.50 -4.96 105.19 102.15 1xfq n GLY 115 Ca -0.00 -1.60 -0.26 0.00 0.00 0.00 0.00 46.02 44.15 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 -0.16 -5.35 -3.50 1.61 8.00 -1.26 -4.92 116.55 110.97 1xfq n ASP 116 Ca 0.00 -0.56 -0.09 0.00 0.71 0.00 0.00 54.79 54.86 1xfq n ASP 116 Cb 0.00 -4.28 -0.02 0.00 -0.02 0.00 0.00 41.12 36.80 1xfq n ASP 116 CO 0.00 0.00 0.00 -0.94 -0.39 0.00 0.00 177.20 175.87 1xfq s SER 117 N -3.09 -0.38 -0.01 -2.24 1.04 -1.26 -1.63 113.70 106.13 1xfq s SER 117 Ca 0.53 0.00 -0.01 0.00 0.48 0.00 0.00 55.95 56.96 1xfq s SER 117 Cb -0.26 0.40 0.00 0.00 0.10 0.00 0.00 66.02 66.27 1xfq s SER 117 CO 0.66 -0.64 0.02 -0.31 0.98 0.00 0.00 173.24 173.94 1xfq s TYR 118 N -3.15 -0.02 0.43 5.02 1.51 0.16 -0.09 117.35 121.21 1xfq s TYR 118 Ca 0.05 0.05 -0.01 0.00 -1.01 0.00 0.00 57.07 56.15 1xfq s TYR 118 Cb -0.01 -0.00 -0.02 0.00 -0.11 0.00 0.00 41.96 41.82 1xfq s TYR 118 CO -0.09 -0.01 0.66 -1.58 -1.11 0.00 0.00 175.55 173.41 1xfq s TRP 119 N 0.06 3.35 -0.23 2.71 0.52 0.18 -1.42 118.94 124.11 1xfq s TRP 119 Ca -0.00 0.36 -0.03 0.00 0.02 0.00 0.00 56.10 56.45 1xfq s TRP 119 Cb -0.01 -2.20 0.08 0.00 -1.15 0.00 0.00 33.47 30.19 1xfq s TRP 119 CO -0.00 -0.22 0.08 0.08 0.02 0.00 0.00 176.95 176.91 1xfq s VAL 120 N -2.52 0.36 -0.21 4.03 1.01 0.23 -2.10 120.40 121.19 1xfq s VAL 120 Ca 0.46 -0.70 -0.05 0.00 0.00 0.00 0.00 61.98 61.69 1xfq s VAL 120 Cb -0.10 -1.07 -0.02 0.00 0.00 0.00 0.00 36.38 35.19 1xfq s VAL 120 CO 0.38 -0.43 -0.01 -0.36 0.00 0.00 0.00 175.10 174.69 1xfq s PHE 121 N 1.91 3.01 0.25 5.22 0.40 -0.09 -0.67 117.98 128.01 1xfq s PHE 121 Ca 0.04 -0.60 0.11 0.00 -0.60 0.00 0.00 56.93 55.89 1xfq s PHE 121 Cb -0.17 -2.10 -0.05 0.00 0.51 0.00 0.00 43.02 41.22 1xfq s PHE 121 CO -0.18 -0.34 -0.19 0.14 0.70 0.00 0.00 175.22 175.36 1xfq s VAL 122 N 1.18 2.59 -0.22 -0.44 -7.23 0.12 -0.17 120.40 116.22 1xfq s VAL 122 Ca 0.03 -2.20 -0.05 0.00 -1.81 0.00 0.00 61.98 57.95 1xfq s VAL 122 Cb -0.14 -2.32 0.11 0.00 0.56 0.00 0.00 36.38 34.59 1xfq s VAL 122 CO 0.01 -0.29 0.41 -0.75 -0.31 0.00 0.00 175.10 174.17 1xfq s LYS 123 N -3.23 0.35 -0.08 4.82 2.20 -0.82 -4.45 119.74 118.52 1xfq s LYS 123 Ca 0.27 0.82 -0.30 0.00 -0.36 0.00 0.00 55.97 56.40 1xfq s LYS 123 Cb -0.06 -0.00 -0.02 0.00 -1.51 0.00 0.00 37.83 36.23 1xfq s LYS 123 CO 0.14 -0.44 1.16 1.03 -0.36 0.00 0.00 175.35 176.88 1xfq s ARG 124 N 2.60 4.35 0.00 4.03 0.52 -1.26 -0.18 118.95 129.01 1xfq s ARG 124 Ca 0.06 1.60 0.00 0.00 -0.52 0.00 0.00 55.73 56.87 1xfq s ARG 124 Cb -0.14 -3.58 0.00 0.00 0.52 0.00 0.00 34.95 31.75 1xfq s ARG 124 CO -0.15 -0.46 0.00 1.55 0.02 0.00 0.00 175.30 176.27