#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 3.34 0.06 1.47 0.00 -1.13 -4.84 121.76 120.67 1xfq s ALA 27 Ca 0.00 -2.60 0.01 0.00 0.00 0.00 0.00 51.96 49.37 1xfq s ALA 27 Cb 0.00 -3.98 0.01 0.00 0.00 0.00 0.00 23.12 19.15 1xfq s ALA 27 CO 0.00 -2.90 0.07 1.97 0.00 0.00 0.00 175.76 174.90 1xfq n PHE 28 N 6.67 -2.46 0.00 0.00 -1.74 -1.26 -1.51 117.46 117.16 1xfq n PHE 28 Ca 0.17 -0.22 0.00 0.00 -0.56 0.00 0.00 57.45 56.84 1xfq n PHE 28 Cb 0.48 -0.05 0.00 0.00 1.52 0.00 0.00 39.48 41.43 1xfq n PHE 28 CO 0.00 0.00 0.00 0.41 -0.56 0.00 0.00 176.76 176.61 1xfq n GLY 29 N 4.30 1.21 2.69 4.97 0.00 -1.26 -4.89 105.19 112.20 1xfq n GLY 29 Ca 0.01 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.82 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 -2.00 -0.03 -0.00 4.61 0.00 -1.23 -2.00 121.76 121.11 1xfq s ALA 30 Ca 0.00 -0.27 0.03 0.00 0.00 0.00 0.00 51.96 51.71 1xfq s ALA 30 Cb 0.00 -1.42 -0.01 0.00 0.00 0.00 0.00 23.12 21.69 1xfq s ALA 30 CO 0.00 -1.43 -0.09 -1.50 0.00 0.00 0.00 175.76 172.74 1xfq s ILE 31 N 2.26 0.67 -0.15 0.00 2.07 -0.78 0.21 121.20 125.48 1xfq s ILE 31 Ca 0.07 -0.39 -0.03 0.00 -1.41 0.00 0.00 60.65 58.89 1xfq s ILE 31 Cb -0.15 -0.57 -0.03 0.00 0.13 0.00 0.00 42.46 41.84 1xfq s ILE 31 CO -0.23 0.17 -0.05 0.00 -1.91 0.00 0.00 174.94 172.93 1xfq s GLN 32 N -0.25 3.64 0.17 3.50 -2.07 0.24 0.59 119.66 125.49 1xfq s GLN 32 Ca 0.03 -0.54 0.07 0.00 -1.82 0.00 0.00 55.36 53.10 1xfq s GLN 32 Cb -0.03 -2.88 -0.04 0.00 -1.09 0.00 0.00 33.01 28.96 1xfq s GLN 32 CO -0.00 0.23 -0.13 -0.48 -1.32 0.00 0.00 175.29 173.59 1xfq s LEU 33 N 0.38 2.52 0.62 2.60 0.05 -0.73 -1.28 118.68 122.84 1xfq s LEU 33 Ca -0.05 -0.98 -0.07 0.00 0.05 0.00 0.00 54.13 53.08 1xfq s LEU 33 Cb -0.14 -0.57 0.01 0.00 -2.05 0.00 0.00 46.19 43.43 1xfq s LEU 33 CO 0.03 -0.21 0.96 1.51 -0.55 0.00 0.00 176.35 178.09 1xfq s ASP 34 N -3.12 5.56 0.00 1.48 1.47 0.49 0.67 116.67 123.21 1xfq s ASP 34 Ca 0.19 0.83 0.00 0.00 1.18 0.00 0.00 52.55 54.75 1xfq s ASP 34 Cb -0.01 -1.77 0.00 0.00 -0.34 0.00 0.00 42.92 40.80 1xfq s ASP 34 CO 0.04 -1.14 0.52 0.61 0.68 0.00 0.00 175.17 175.88 1xfq n GLY 35 N -2.70 1.44 0.03 2.12 0.00 0.28 -2.85 105.19 103.51 1xfq n GLY 35 Ca 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.06 1xfq n GLY 35 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1xfq n ASP 36 N 0.09 3.02 0.00 1.61 9.92 -1.26 -4.99 116.55 124.95 1xfq n ASP 36 Ca 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.26 1xfq n ASP 36 Cb 0.26 0.94 0.00 0.00 -0.64 0.00 0.00 41.12 41.68 1xfq n ASP 36 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1xfq n GLY 37 N 2.33 1.56 3.63 0.44 0.00 -1.13 -5.13 105.19 106.90 1xfq n GLY 37 Ca -0.09 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.60 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 -2.00 4.84 0.23 1.61 0.01 -1.26 -4.95 114.94 113.42 1xfq s ASN 38 Ca 0.00 -0.06 -0.30 0.00 -0.71 0.00 0.00 52.86 51.79 1xfq s ASN 38 Cb 0.00 -1.20 -0.09 0.00 0.41 0.00 0.00 41.25 40.37 1xfq s ASN 38 CO 0.00 0.30 0.95 -0.63 -1.51 0.00 0.00 177.10 176.20 1xfq s ILE 39 N -1.00 4.11 -0.16 0.60 -1.09 -0.07 -0.38 121.20 123.21 1xfq s ILE 39 Ca 0.17 2.08 -0.10 0.00 -2.23 0.00 0.00 60.65 60.57 1xfq s ILE 39 Cb -0.11 -4.32 -0.07 0.00 -1.58 0.00 0.00 42.46 36.37 1xfq s ILE 39 CO 0.07 0.48 -0.24 -0.11 -1.23 0.00 0.00 174.94 173.91 1xfq n LEU 40 N 1.63 1.39 -3.57 2.97 7.94 -0.40 -4.41 117.00 122.54 1xfq n LEU 40 Ca -0.02 0.24 -0.14 0.00 -1.11 0.00 0.00 56.01 54.98 1xfq n LEU 40 Cb 0.47 -0.56 -0.06 0.00 0.53 0.00 0.00 43.42 43.80 1xfq n LEU 40 CO 0.50 0.20 0.56 -1.58 -1.11 0.00 0.00 177.39 175.95 1xfq s GLN 41 N -2.40 0.84 0.13 1.96 2.00 -0.83 -4.87 119.66 116.49 1xfq s GLN 41 Ca -0.24 0.40 0.08 0.00 -2.00 0.00 0.00 55.36 53.59 1xfq s GLN 41 Cb 0.08 0.40 -0.04 0.00 0.80 0.00 0.00 33.01 34.25 1xfq s GLN 41 CO 0.32 -0.22 -0.12 -0.47 -0.50 0.00 0.00 175.29 174.29 1xfq s TYR 42 N -0.74 2.65 -0.04 1.67 6.14 -1.26 -0.59 117.35 125.19 1xfq s TYR 42 Ca -0.05 -0.20 0.03 0.00 0.64 0.00 0.00 57.07 57.48 1xfq s TYR 42 Cb -0.02 -1.37 0.00 0.00 0.42 0.00 0.00 41.96 41.00 1xfq s TYR 42 CO 0.04 0.44 -0.12 -0.80 0.64 0.00 0.00 175.55 175.76 1xfq s ASN 43 N -2.37 1.56 0.03 4.32 0.01 0.13 -4.99 114.94 113.63 1xfq s ASN 43 Ca 0.21 -0.25 -0.01 0.00 -0.71 0.00 0.00 52.86 52.11 1xfq s ASN 43 Cb -0.10 -0.49 -0.03 0.00 0.41 0.00 0.00 41.25 41.04 1xfq s ASN 43 CO 0.13 0.08 -0.02 0.00 -1.51 0.00 0.00 177.10 175.78 1xfq s ALA 44 N 0.26 0.24 -0.82 0.60 0.00 -1.26 -3.57 121.76 117.21 1xfq s ALA 44 Ca -0.06 -0.79 -0.19 0.00 0.00 0.00 0.00 51.96 50.93 1xfq s ALA 44 Cb -0.11 0.19 0.13 0.00 0.00 0.00 0.00 23.12 23.34 1xfq s ALA 44 CO 0.01 -0.24 0.98 0.00 0.00 0.00 0.00 175.76 176.51 1xfq s ALA 45 N -2.33 3.44 -0.08 0.00 0.00 -0.57 -4.71 121.76 117.52 1xfq s ALA 45 Ca -0.08 -2.62 -0.06 0.00 0.00 0.00 0.00 51.96 49.20 1xfq s ALA 45 Cb -0.04 -3.85 0.02 0.00 0.00 0.00 0.00 23.12 19.25 1xfq s ALA 45 CO -0.04 -2.74 0.11 -1.91 0.00 0.00 0.00 175.76 171.18 1xfq n GLU 46 N 6.30 -3.03 0.00 0.00 4.07 -1.26 0.56 120.64 127.27 1xfq n GLU 46 Ca 0.13 2.44 0.00 0.00 -0.06 0.00 0.00 57.16 59.66 1xfq n GLU 46 Cb 0.47 -3.44 0.00 0.00 -0.06 0.00 0.00 31.44 28.41 1xfq n GLU 46 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1xfq n GLY 47 N 1.10 0.13 3.55 8.31 0.00 -1.26 -3.35 105.19 113.67 1xfq n GLY 47 Ca -0.19 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.44 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 -0.18 5.79 -1.14 1.61 1.11 -1.26 -4.10 116.67 118.49 1xfq s ASP 48 Ca 0.00 -0.22 -0.04 0.00 0.18 0.00 0.00 52.55 52.47 1xfq s ASP 48 Cb 0.00 -2.55 0.04 0.00 1.07 0.00 0.00 42.92 41.48 1xfq s ASP 48 CO 0.00 -2.07 0.09 2.30 1.18 0.00 0.00 175.17 176.67 1xfq n ILE 49 N 6.81 -0.54 -3.10 0.77 -5.35 -1.26 -4.84 119.36 111.86 1xfq n ILE 49 Ca 0.14 -0.27 -0.45 0.00 -0.27 0.00 0.00 62.75 61.90 1xfq n ILE 49 Cb 0.50 -0.62 -0.01 0.00 -1.74 0.00 0.00 39.64 37.77 1xfq n ILE 49 CO 0.00 0.00 0.00 -0.89 -1.76 0.00 0.00 176.55 173.90 1xfq s THR 50 N -3.66 5.26 0.00 7.28 2.01 -1.26 -4.59 115.64 120.69 1xfq s THR 50 Ca 0.13 -2.47 0.00 0.00 0.31 0.00 0.00 61.69 59.67 1xfq s THR 50 Cb -0.08 -4.72 0.00 0.00 0.01 0.00 0.00 72.50 67.71 1xfq s THR 50 CO 0.70 -1.38 0.00 0.61 -0.69 0.00 0.00 174.62 173.86 1xfq n GLY 51 N 4.19 1.80 3.14 4.40 0.00 -1.26 -5.06 105.19 112.40 1xfq n GLY 51 Ca 0.26 -0.48 -0.09 0.00 0.00 0.00 0.00 46.02 45.71 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 0.00 0.66 -0.42 1.61 0.52 -1.26 -5.13 118.95 114.93 1xfq s ARG 52 Ca 0.00 -0.81 -0.12 0.00 -0.52 0.00 0.00 55.73 54.28 1xfq s ARG 52 Cb 0.00 0.26 0.06 0.00 0.52 0.00 0.00 34.95 35.79 1xfq s ARG 52 CO 0.00 -0.18 0.29 0.16 0.02 0.00 0.00 175.30 175.60 1xfq s ASP 53 N -2.33 5.86 0.17 0.23 1.47 -1.26 -4.87 116.67 115.94 1xfq s ASP 53 Ca -0.02 -1.28 0.09 0.00 1.18 0.00 0.00 52.55 52.52 1xfq s ASP 53 Cb 0.01 -2.07 -0.08 0.00 -0.34 0.00 0.00 42.92 40.43 1xfq s ASP 53 CO -0.06 -0.53 1.35 1.55 0.68 0.00 0.00 175.17 178.16 1xfq h PRO 54 N 8.54 0.00 -4.24 2.11 0.13 -2.03 -3.43 132.00 133.09 1xfq h PRO 54 Ca -0.26 0.00 -0.58 0.00 -0.87 0.00 0.00 66.00 64.30 1xfq h PRO 54 Cb 1.10 0.00 -0.38 0.00 0.13 0.00 0.00 31.00 31.85 1xfq h PRO 54 CO 0.77 0.87 -0.79 0.15 -0.23 0.00 0.00 178.00 178.77 1xfq s LYS 55 N -2.88 1.54 -0.61 0.86 1.02 -1.26 -5.01 119.74 113.41 1xfq s LYS 55 Ca 0.01 -0.71 0.01 0.00 0.02 0.00 0.00 55.97 55.30 1xfq s LYS 55 Cb 0.10 -2.26 0.42 0.00 -0.52 0.00 0.00 37.83 35.57 1xfq s LYS 55 CO 0.80 -0.50 1.72 0.94 -0.92 0.00 0.00 175.35 177.39 1xfq n GLN 56 N 4.79 3.01 -0.08 1.68 7.27 -1.26 -4.54 117.38 128.25 1xfq n GLN 56 Ca -0.12 -3.72 -0.00 0.00 0.07 0.00 0.00 57.00 53.23 1xfq n GLN 56 Cb 0.46 -2.28 0.28 0.00 2.41 0.00 0.00 30.24 31.12 1xfq n GLN 56 CO 0.00 0.00 0.00 -0.39 0.07 0.00 0.00 177.06 176.74 1xfq h VAL 57 N 1.76 1.19 -4.00 1.69 -1.51 -2.00 -3.43 116.25 109.96 1xfq h VAL 57 Ca 0.50 -0.60 -0.49 0.00 -1.23 0.00 0.00 66.70 64.88 1xfq h VAL 57 Cb 0.76 0.62 0.03 0.00 -2.13 0.00 0.00 31.29 30.57 1xfq h VAL 57 CO 1.27 0.23 0.43 -0.51 -1.23 0.00 0.00 177.57 177.76 1xfq s ILE 58 N -5.31 3.54 0.00 7.19 2.07 -1.26 -3.51 121.20 123.92 1xfq s ILE 58 Ca -0.09 1.12 0.00 0.00 -1.41 0.00 0.00 60.65 60.27 1xfq s ILE 58 Cb 0.16 -3.55 0.00 0.00 0.13 0.00 0.00 42.46 39.20 1xfq s ILE 58 CO 0.77 -0.05 0.00 0.61 -1.91 0.00 0.00 174.94 174.36 1xfq n GLY 59 N 0.25 0.47 3.56 1.50 0.00 -1.26 -5.01 105.19 104.71 1xfq n GLY 59 Ca 0.07 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.82 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 -0.95 2.51 -0.39 1.61 2.47 -1.23 -4.86 119.74 118.90 1xfq s LYS 60 Ca 0.00 -0.21 0.02 0.00 -1.56 0.00 0.00 55.97 54.22 1xfq s LYS 60 Cb 0.00 -5.02 0.11 0.00 -1.46 0.00 0.00 37.83 31.47 1xfq s LYS 60 CO 0.00 -3.41 0.15 -0.80 0.16 0.00 0.00 175.35 171.45 1xfq s ASN 61 N 8.19 4.20 -0.13 1.43 0.02 -1.26 -0.89 114.94 126.50 1xfq s ASN 61 Ca 0.71 -2.29 -0.07 0.00 -1.02 0.00 0.00 52.86 50.20 1xfq s ASN 61 Cb -0.07 -1.27 0.05 0.00 0.02 0.00 0.00 41.25 39.98 1xfq s ASN 61 CO 0.01 -0.33 0.31 -0.36 0.02 0.00 0.00 177.10 176.74 1xfq s PHE 62 N 0.75 -0.43 -2.75 2.20 0.08 -1.26 -5.01 117.98 111.56 1xfq s PHE 62 Ca 0.13 0.97 0.24 0.00 0.12 0.00 0.00 56.93 58.40 1xfq s PHE 62 Cb -0.21 0.13 0.36 0.00 -0.57 0.00 0.00 43.02 42.73 1xfq s PHE 62 CO -0.09 -0.28 1.36 1.19 -0.10 0.00 0.00 175.22 177.30 1xfq n PHE 63 N 4.25 0.19 0.41 0.36 3.72 -1.26 -3.94 117.46 121.19 1xfq n PHE 63 Ca -0.24 -0.09 0.11 0.00 -0.05 0.00 0.00 57.45 57.17 1xfq n PHE 63 Cb 0.54 0.00 -0.05 0.00 -0.94 0.00 0.00 39.48 39.02 1xfq n PHE 63 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 176.76 178.34 1xfq n LYS 64 N 1.27 0.39 -2.13 -1.08 4.76 -1.26 -4.91 118.16 115.20 1xfq n LYS 64 Ca 0.16 -0.04 -0.43 0.00 -2.87 0.00 0.00 58.31 55.13 1xfq n LYS 64 Cb 0.57 -1.59 -0.02 0.00 -1.84 0.00 0.00 35.03 32.15 1xfq n LYS 64 CO 0.00 0.00 0.00 0.34 -1.37 0.00 0.00 177.40 176.37 1xfq s ASP 65 N -4.13 6.22 0.00 4.39 2.15 -1.25 -4.72 116.67 119.34 1xfq s ASP 65 Ca 0.01 1.37 0.00 0.00 0.43 0.00 0.00 52.55 54.35 1xfq s ASP 65 Cb 0.14 -2.53 0.00 0.00 -0.30 0.00 0.00 42.92 40.23 1xfq s ASP 65 CO 0.84 -1.43 0.00 0.55 -0.17 0.00 0.00 175.17 174.96 1xfq n VAL 66 N 6.85 0.00 -1.15 1.11 3.14 -1.26 -5.08 118.33 121.94 1xfq n VAL 66 Ca 0.20 0.00 -0.55 0.00 -2.96 0.00 0.00 64.34 61.03 1xfq n VAL 66 Cb 0.46 -0.07 -0.11 0.00 -1.06 0.00 0.00 33.84 33.07 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 -0.57 0.16 0.08 1.55 0.00 -1.26 -4.84 120.51 115.63 1xfq n ALA 67 Ca 0.00 0.18 -0.08 0.00 0.00 0.00 0.00 53.44 53.54 1xfq n ALA 67 Cb 0.04 -1.89 0.01 0.00 0.00 0.00 0.00 19.45 17.60 1xfq n ALA 67 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 1xfq h PRO 68 N 8.10 0.23 -2.96 0.00 0.11 -1.98 -3.46 132.00 132.03 1xfq h PRO 68 Ca -0.10 -0.23 0.36 0.00 0.11 0.00 0.00 66.00 66.14 1xfq h PRO 68 Cb 1.29 0.06 -0.09 0.00 0.11 0.00 0.00 31.00 32.37 1xfq h PRO 68 CO 0.99 0.94 -0.50 0.00 -0.21 0.00 0.00 178.00 179.22 1xfq h THR 70 N -1.23 1.58 -3.63 0.00 1.35 -2.05 -3.42 112.91 105.51 1xfq h THR 70 Ca 0.02 -2.37 -0.56 0.00 -0.55 0.00 0.00 66.41 62.95 1xfq h THR 70 Cb 1.21 3.13 -0.07 0.00 -1.73 0.00 0.00 68.15 70.70 1xfq h THR 70 CO 0.01 0.66 0.96 -1.81 -0.25 0.00 0.00 175.52 175.09 1xfq s ASP 71 N -6.69 6.57 0.26 5.36 1.11 -1.26 -5.00 116.67 117.02 1xfq s ASP 71 Ca -0.15 0.53 -0.29 0.00 0.18 0.00 0.00 52.55 52.82 1xfq s ASP 71 Cb 0.00 -2.55 -0.09 0.00 1.07 0.00 0.00 42.92 41.35 1xfq s ASP 71 CO 0.79 -1.30 1.26 -0.55 1.18 0.00 0.00 175.17 176.55 1xfq s SER 72 N 2.78 6.93 0.95 0.27 0.15 -1.26 -4.99 113.70 118.53 1xfq s SER 72 Ca 0.51 2.48 -0.11 0.00 0.70 0.00 0.00 55.95 59.52 1xfq s SER 72 Cb -0.08 -2.63 0.12 0.00 -1.71 0.00 0.00 66.02 61.72 1xfq s SER 72 CO 0.32 -0.45 0.88 -2.65 1.20 0.00 0.00 173.24 172.54 1xfq n PRO 73 N 1.68 -0.55 -2.06 5.44 -0.02 -1.26 -4.89 135.00 133.34 1xfq n PRO 73 Ca 0.02 -0.10 -0.42 0.00 -2.02 0.00 0.00 63.50 60.98 1xfq n PRO 73 Cb 0.43 -2.18 -0.03 0.00 -0.02 0.00 0.00 33.50 31.70 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 -4.28 4.23 0.00 -0.52 2.02 -1.26 -4.88 118.70 114.01 1xfq s GLU 74 Ca 0.64 2.16 0.29 0.00 0.02 0.00 0.00 54.97 58.08 1xfq s GLU 74 Cb -0.22 -3.63 1.26 0.00 0.10 0.00 0.00 34.13 31.64 1xfq s GLU 74 CO 0.62 -0.68 1.88 1.97 0.02 0.00 0.00 175.26 179.06 1xfq n PHE 75 N 5.69 0.00 0.00 1.61 -1.74 -1.26 -4.97 117.46 116.78 1xfq n PHE 75 Ca 0.15 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 57.04 1xfq n PHE 75 Cb 0.42 -0.15 0.00 0.00 1.52 0.00 0.00 39.48 41.27 1xfq n PHE 75 CO 0.00 0.00 0.00 0.66 -0.56 0.00 0.00 176.76 176.86 1xfq n TYR 76 N -0.87 0.00 -2.85 2.97 4.01 -1.26 -0.10 117.16 119.06 1xfq n TYR 76 Ca 0.15 0.00 -0.31 0.00 -0.16 0.00 0.00 57.90 57.58 1xfq n TYR 76 Cb 0.27 0.00 -0.02 0.00 -0.31 0.00 0.00 39.34 39.28 1xfq n TYR 76 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1xfq n GLY 77 N 0.00 5.78 3.17 2.72 0.00 -1.26 -4.79 105.19 110.82 1xfq n GLY 77 Ca 0.00 -2.72 -0.21 0.00 0.00 0.00 0.00 46.02 43.09 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 -0.19 -6.02 -0.36 1.61 5.02 -0.90 -4.74 118.16 112.58 1xfq n LYS 78 Ca 0.36 0.78 0.33 0.00 -2.02 0.00 0.00 58.31 57.76 1xfq n LYS 78 Cb 0.35 -5.53 0.68 0.00 -0.02 0.00 0.00 35.03 30.51 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 -1.94 0.24 -0.51 2.13 3.04 -0.81 0.20 116.94 119.29 1xfq h PHE 79 Ca -0.50 0.01 -0.02 0.00 3.98 0.00 0.00 57.97 61.44 1xfq h PHE 79 Cb 1.33 -0.07 -0.02 0.00 2.56 0.00 0.00 35.95 39.75 1xfq h PHE 79 CO 0.46 -0.00 0.24 -0.22 -2.02 0.00 0.00 178.31 176.77 1xfq h LYS 80 N 0.12 0.74 0.00 1.11 3.11 -1.89 -2.26 116.57 117.49 1xfq h LYS 80 Ca 0.62 -0.11 -0.08 0.00 -2.81 0.00 0.00 60.65 58.26 1xfq h LYS 80 Cb 2.17 -0.13 -0.01 0.00 -1.00 0.00 0.00 32.23 33.25 1xfq h LYS 80 CO -0.13 0.62 -1.13 1.49 -2.81 0.00 0.00 179.45 177.49 1xfq h GLU 81 N 0.68 0.00 -0.83 1.90 4.57 -1.12 -3.33 114.58 116.46 1xfq h GLU 81 Ca 0.18 0.00 0.02 0.00 -1.18 0.00 0.00 59.36 58.38 1xfq h GLU 81 Cb 0.13 0.00 -0.04 0.00 -0.16 0.00 0.00 28.75 28.67 1xfq h GLU 81 CO -0.02 0.16 0.54 0.78 -1.18 0.00 0.00 179.01 179.30 1xfq h GLY 82 N 3.84 1.17 0.60 1.92 0.00 -0.44 0.46 103.07 110.61 1xfq h GLY 82 Ca -0.08 -0.41 -0.02 0.00 0.00 0.00 0.00 47.33 46.82 1xfq h GLY 82 CO 0.03 0.38 -0.05 -2.08 0.00 0.00 0.00 176.54 174.81 1xfq h VAL 83 N 1.06 1.38 0.00 4.60 2.07 -1.53 -2.39 116.25 121.44 1xfq h VAL 83 Ca 0.32 -1.21 -0.08 0.00 0.82 0.00 0.00 66.70 66.55 1xfq h VAL 83 Cb -0.03 2.07 -0.01 0.00 -1.52 0.00 0.00 31.29 31.80 1xfq h VAL 83 CO -0.08 0.33 -0.36 0.00 0.02 0.00 0.00 177.57 177.47 1xfq h ALA 84 N 0.55 0.77 0.00 1.67 0.00 -1.56 -1.79 119.26 118.89 1xfq h ALA 84 Ca 0.01 -0.33 -0.07 0.00 0.00 0.00 0.00 54.91 54.52 1xfq h ALA 84 Cb 0.56 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 1xfq h ALA 84 CO 0.01 0.46 -0.32 0.66 0.00 0.00 0.00 179.25 180.06 1xfq h SER 85 N 0.00 0.00 0.00 0.00 4.64 -0.19 -3.47 113.55 114.54 1xfq h SER 85 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1xfq h SER 85 Cb 1.26 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.35 1xfq h SER 85 CO 0.05 0.32 0.00 0.61 -0.87 0.00 0.00 176.83 176.94 1xfq n GLY 86 N -0.41 0.48 2.71 -0.77 0.00 -0.67 -4.93 105.19 101.60 1xfq n GLY 86 Ca -0.02 -0.88 -0.07 0.00 0.00 0.00 0.00 46.02 45.05 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 1.60 -2.00 -4.57 1.61 0.23 -1.19 -5.06 115.26 105.87 1xfq n ASN 87 Ca 0.00 -2.94 -0.27 0.00 -0.53 0.00 0.00 54.58 50.84 1xfq n ASN 87 Cb 0.00 1.47 -0.06 0.00 -2.08 0.00 0.00 39.78 39.11 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 -2.49 3.05 -0.30 -4.53 0.20 -0.90 -4.79 118.68 108.91 1xfq s LEU 88 Ca 0.21 -1.27 -0.01 0.00 0.69 0.00 0.00 54.13 53.74 1xfq s LEU 88 Cb 0.31 -2.58 0.13 0.00 -0.43 0.00 0.00 46.19 43.62 1xfq s LEU 88 CO -0.08 -3.08 0.25 0.54 -0.29 0.00 0.00 176.35 173.69 1xfq s ASN 89 N 7.20 2.24 0.02 3.68 4.22 -1.25 0.44 114.94 131.49 1xfq s ASN 89 Ca 0.70 -1.02 -0.09 0.00 -2.14 0.00 0.00 52.86 50.31 1xfq s ASN 89 Cb -0.03 0.23 0.00 0.00 1.28 0.00 0.00 41.25 42.73 1xfq s ASN 89 CO 0.09 -0.39 0.19 -0.89 -2.04 0.00 0.00 177.10 174.05 1xfq s THR 90 N 2.18 0.09 -0.09 0.54 2.01 0.32 -4.92 115.64 115.77 1xfq s THR 90 Ca 0.10 -0.78 0.03 0.00 0.31 0.00 0.00 61.69 61.35 1xfq s THR 90 Cb -0.15 -0.71 0.01 0.00 0.01 0.00 0.00 72.50 71.66 1xfq s THR 90 CO -0.31 -0.43 -0.19 0.00 -0.69 0.00 0.00 174.62 173.00 1xfq s MET 91 N -2.00 2.55 -0.11 4.92 0.23 -1.26 -0.22 119.30 123.40 1xfq s MET 91 Ca -0.10 -0.70 -0.14 0.00 -1.03 0.00 0.00 55.69 53.72 1xfq s MET 91 Cb -0.04 -1.99 0.03 0.00 -1.53 0.00 0.00 34.83 31.31 1xfq s MET 91 CO -0.01 0.10 0.37 0.12 -2.03 0.00 0.00 175.02 173.57 1xfq s PHE 92 N 0.53 -0.36 -0.31 3.16 5.36 -0.18 -5.00 117.98 121.17 1xfq s PHE 92 Ca -0.16 0.83 -0.16 0.00 -0.96 0.00 0.00 56.93 56.48 1xfq s PHE 92 Cb -0.17 0.14 -0.02 0.00 -0.34 0.00 0.00 43.02 42.63 1xfq s PHE 92 CO 0.06 -0.27 0.41 -1.21 -1.46 0.00 0.00 175.22 172.75 1xfq s GLU 93 N -0.25 3.76 -0.72 10.12 2.02 -1.26 0.01 118.70 132.38 1xfq s GLU 93 Ca -0.04 -0.16 -0.06 0.00 0.02 0.00 0.00 54.97 54.73 1xfq s GLU 93 Cb -0.03 -3.75 0.19 0.00 0.10 0.00 0.00 34.13 30.64 1xfq s GLU 93 CO 0.02 -0.46 0.58 -0.47 0.02 0.00 0.00 175.26 174.95 1xfq s TYR 94 N 2.14 3.56 0.26 1.61 6.04 0.68 -4.97 117.35 126.67 1xfq s TYR 94 Ca 0.15 -2.56 -0.19 0.00 0.04 0.00 0.00 57.07 54.50 1xfq s TYR 94 Cb -0.16 -3.38 -0.09 0.00 -1.04 0.00 0.00 41.96 37.29 1xfq s TYR 94 CO 0.11 -0.87 0.76 -0.08 -1.54 0.00 0.00 175.55 173.93 1xfq s THR 95 N -0.18 4.55 -0.16 4.34 -1.32 -1.26 -2.09 115.64 119.52 1xfq s THR 95 Ca 0.19 1.28 0.00 0.00 -1.21 0.00 0.00 61.69 61.95 1xfq s THR 95 Cb -0.16 -3.82 0.03 0.00 -1.51 0.00 0.00 72.50 67.04 1xfq s THR 95 CO -0.06 0.11 -0.10 -0.36 -2.21 0.00 0.00 174.62 172.00 1xfq s PHE 96 N -1.64 2.00 0.00 9.09 0.08 -1.20 -4.92 117.98 121.40 1xfq s PHE 96 Ca 0.46 -1.19 0.00 0.00 0.12 0.00 0.00 56.93 56.33 1xfq s PHE 96 Cb -0.15 -1.48 0.00 0.00 -0.57 0.00 0.00 43.02 40.81 1xfq s PHE 96 CO 0.20 -0.65 0.00 -0.40 -0.10 0.00 0.00 175.22 174.28 1xfq n ASP 97 N 4.81 0.00 -0.82 1.36 5.68 -1.26 -4.04 116.55 122.27 1xfq n ASP 97 Ca -0.15 0.00 0.07 0.00 -0.50 0.00 0.00 54.79 54.22 1xfq n ASP 97 Cb 0.49 0.00 0.19 0.00 -1.14 0.00 0.00 41.12 40.66 1xfq n ASP 97 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1xfq n TYR 98 N 0.00 0.57 -2.06 2.11 9.36 -1.26 -4.33 117.16 121.54 1xfq n TYR 98 Ca 0.00 -0.47 -0.42 0.00 3.32 0.00 0.00 57.90 60.32 1xfq n TYR 98 Cb 0.00 -0.02 0.00 0.00 -0.63 0.00 0.00 39.34 38.69 1xfq n TYR 98 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 1xfq n GLN 99 N 0.82 3.16 -1.46 2.98 10.64 -1.26 -4.48 117.38 127.78 1xfq n GLN 99 Ca 0.15 -3.03 -0.09 0.00 -1.83 0.00 0.00 57.00 52.20 1xfq n GLN 99 Cb 0.47 -3.18 -0.03 0.00 -0.86 0.00 0.00 30.24 26.65 1xfq n GLN 99 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 1xfq n MET 100 N 5.54 -1.41 -3.65 2.61 0.00 -1.26 -4.93 117.12 114.02 1xfq n MET 100 Ca 0.47 0.50 -0.30 0.00 0.00 0.00 0.00 57.70 58.37 1xfq n MET 100 Cb 0.39 -4.73 -0.04 0.00 0.00 0.00 0.00 33.22 28.84 1xfq n MET 100 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 175.97 176.92 1xfq s THR 101 N -1.85 5.16 0.00 3.17 -4.23 -1.26 -5.07 115.64 111.56 1xfq s THR 101 Ca 0.00 -0.09 0.00 0.00 -1.18 0.00 0.00 61.69 60.42 1xfq s THR 101 Cb 0.00 -3.67 0.00 0.00 1.34 0.00 0.00 72.50 70.17 1xfq s THR 101 CO 0.00 -0.07 0.00 -2.65 -0.54 0.00 0.00 174.62 171.36 1xfq n PRO 102 N -0.25 0.00 -4.37 3.99 -0.02 -1.26 -4.81 135.00 128.28 1xfq n PRO 102 Ca -0.03 0.31 -0.19 0.00 -2.02 0.00 0.00 63.50 61.57 1xfq n PRO 102 Cb 0.53 -0.81 -0.10 0.00 -0.02 0.00 0.00 33.50 33.10 1xfq n PRO 102 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 1xfq s THR 103 N -0.62 1.35 -0.08 3.45 -4.23 -1.26 -5.01 115.64 109.23 1xfq s THR 103 Ca 0.00 -2.08 -0.21 0.00 -1.18 0.00 0.00 61.69 58.22 1xfq s THR 103 Cb 0.00 -2.36 -0.04 0.00 1.34 0.00 0.00 72.50 71.44 1xfq s THR 103 CO 0.00 -0.34 0.58 -0.75 -0.54 0.00 0.00 174.62 173.57 1xfq s LYS 104 N -3.79 4.37 0.26 3.99 2.20 -1.26 -3.23 119.74 122.29 1xfq s LYS 104 Ca 0.28 0.66 0.07 0.00 -0.36 0.00 0.00 55.97 56.62 1xfq s LYS 104 Cb 0.04 -3.43 -0.05 0.00 -1.51 0.00 0.00 37.83 32.88 1xfq s LYS 104 CO 0.10 0.15 -0.08 0.14 -0.36 0.00 0.00 175.35 175.30 1xfq s VAL 105 N 0.58 1.65 -0.00 4.02 -7.23 -0.89 0.43 120.40 118.96 1xfq s VAL 105 Ca 0.31 -2.15 0.02 0.00 -1.81 0.00 0.00 61.98 58.36 1xfq s VAL 105 Cb -0.17 -2.35 -0.01 0.00 0.56 0.00 0.00 36.38 34.42 1xfq s VAL 105 CO 0.14 -0.37 -0.06 -1.59 -0.31 0.00 0.00 175.10 172.91 1xfq s LYS 106 N -3.71 0.50 -0.00 4.82 -2.85 0.13 -0.23 119.74 118.39 1xfq s LYS 106 Ca 0.28 -0.24 0.06 0.00 -1.00 0.00 0.00 55.97 55.08 1xfq s LYS 106 Cb 0.03 -0.47 -0.03 0.00 -2.06 0.00 0.00 37.83 35.30 1xfq s LYS 106 CO 0.11 0.13 -0.19 0.14 0.10 0.00 0.00 175.35 175.63 1xfq s VAL 107 N -0.18 2.64 -0.26 1.79 -7.23 0.10 -1.78 120.40 115.48 1xfq s VAL 107 Ca 0.02 -1.03 -0.01 0.00 -1.81 0.00 0.00 61.98 59.15 1xfq s VAL 107 Cb -0.03 -2.03 0.08 0.00 0.56 0.00 0.00 36.38 34.96 1xfq s VAL 107 CO -0.00 0.49 0.05 -2.28 -0.31 0.00 0.00 175.10 173.05 1xfq s HIS 108 N -0.77 1.62 0.05 2.82 5.04 0.64 -1.02 115.29 123.67 1xfq s HIS 108 Ca 0.12 -1.47 0.02 0.00 -1.54 0.00 0.00 55.06 52.19 1xfq s HIS 108 Cb -0.10 -1.49 -0.04 0.00 0.04 0.00 0.00 32.58 30.99 1xfq s HIS 108 CO 0.02 -0.78 0.06 -1.64 -2.34 0.00 0.00 174.74 170.06 1xfq s MET 109 N 1.65 2.87 -0.18 2.88 -1.94 0.69 -0.47 119.30 124.81 1xfq s MET 109 Ca 0.04 -0.65 -0.13 0.00 -1.71 0.00 0.00 55.69 53.25 1xfq s MET 109 Cb -0.17 -2.73 0.05 0.00 2.01 0.00 0.00 34.83 33.99 1xfq s MET 109 CO -0.17 0.59 0.45 -1.59 -0.01 0.00 0.00 175.02 174.29 1xfq s LYS 110 N -2.10 0.47 -0.14 2.03 -2.85 -1.10 -0.52 119.74 115.53 1xfq s LYS 110 Ca 0.26 0.75 -0.32 0.00 -1.00 0.00 0.00 55.97 55.66 1xfq s LYS 110 Cb -0.12 0.11 -0.09 0.00 -2.06 0.00 0.00 37.83 35.67 1xfq s LYS 110 CO 0.18 -0.12 2.06 1.17 0.10 0.00 0.00 175.35 178.74 1xfq n LYS 111 N 3.64 2.08 -1.94 1.78 4.81 0.17 0.68 118.16 129.38 1xfq n LYS 111 Ca -0.19 0.69 -0.41 0.00 -0.87 0.00 0.00 58.31 57.53 1xfq n LYS 111 Cb 0.56 -2.88 -0.01 0.00 0.02 0.00 0.00 35.03 32.72 1xfq n LYS 111 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1xfq s ALA 112 N 6.01 3.59 -1.13 3.14 0.00 0.14 -4.87 121.76 128.63 1xfq s ALA 112 Ca 0.97 1.42 0.17 0.00 0.00 0.00 0.00 51.96 54.53 1xfq s ALA 112 Cb -0.55 -3.57 0.77 0.00 0.00 0.00 0.00 23.12 19.77 1xfq s ALA 112 CO 0.44 -0.85 1.53 1.28 0.00 0.00 0.00 175.76 178.16 1xfq n LEU 113 N 1.28 0.00 -0.06 0.00 4.77 -1.26 -1.91 117.00 119.82 1xfq n LEU 113 Ca 0.03 0.43 -0.03 0.00 -0.03 0.00 0.00 56.01 56.41 1xfq n LEU 113 Cb 0.40 -0.43 0.20 0.00 -2.33 0.00 0.00 43.42 41.26 1xfq n LEU 113 CO 0.62 -0.18 0.86 0.28 -1.33 0.00 0.00 177.39 177.63 1xfq h SER 114 N 0.00 0.64 0.00 -1.43 0.02 -1.92 -3.49 113.55 107.37 1xfq h SER 114 Ca 0.00 -0.16 0.00 0.00 -0.84 0.00 0.00 61.79 60.79 1xfq h SER 114 Cb 0.25 -0.17 0.00 0.00 0.14 0.00 0.00 62.40 62.62 1xfq h SER 114 CO 0.00 0.75 0.00 0.61 -1.14 0.00 0.00 176.83 177.05 1xfq n GLY 115 N -0.63 2.62 4.09 -3.77 0.00 -0.81 -4.97 105.19 101.73 1xfq n GLY 115 Ca 0.02 -1.55 -0.31 0.00 0.00 0.00 0.00 46.02 44.18 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 -1.95 -3.48 1.61 8.00 -1.26 -4.91 116.55 114.56 1xfq n ASP 116 Ca 0.00 -1.01 -0.13 0.00 0.71 0.00 0.00 54.79 54.36 1xfq n ASP 116 Cb 0.00 -2.91 -0.03 0.00 -0.02 0.00 0.00 41.12 38.16 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 -3.80 -0.54 -0.01 -2.24 1.04 -1.26 -0.55 113.70 106.33 1xfq s SER 117 Ca 0.39 0.15 0.00 0.00 0.48 0.00 0.00 55.95 56.97 1xfq s SER 117 Cb -0.21 0.56 0.01 0.00 0.10 0.00 0.00 66.02 66.48 1xfq s SER 117 CO 0.91 -0.85 -0.00 -0.31 0.98 0.00 0.00 173.24 173.97 1xfq s TYR 118 N -3.03 0.09 0.57 5.02 1.51 0.21 0.24 117.35 121.97 1xfq s TYR 118 Ca -0.02 0.01 -0.08 0.00 -1.01 0.00 0.00 57.07 55.97 1xfq s TYR 118 Cb -0.01 -0.12 -0.02 0.00 -0.11 0.00 0.00 41.96 41.70 1xfq s TYR 118 CO -0.07 -0.03 0.92 -1.58 -1.11 0.00 0.00 175.55 173.69 1xfq s TRP 119 N 0.28 3.48 -0.33 2.71 0.52 0.22 -1.78 118.94 124.04 1xfq s TRP 119 Ca -0.02 0.94 -0.02 0.00 0.02 0.00 0.00 56.10 57.02 1xfq s TRP 119 Cb -0.04 -2.62 0.12 0.00 -1.15 0.00 0.00 33.47 29.78 1xfq s TRP 119 CO -0.01 -0.64 0.16 0.08 0.02 0.00 0.00 176.95 176.57 1xfq s VAL 120 N -3.00 0.28 -0.61 4.03 1.01 0.20 -2.70 120.40 119.60 1xfq s VAL 120 Ca 0.52 -1.33 -0.21 0.00 0.00 0.00 0.00 61.98 60.96 1xfq s VAL 120 Cb -0.11 -1.22 0.07 0.00 0.00 0.00 0.00 36.38 35.12 1xfq s VAL 120 CO 0.48 -0.82 0.85 -0.36 0.00 0.00 0.00 175.10 175.25 1xfq s PHE 121 N 1.53 2.82 -0.08 5.22 0.40 0.39 -1.87 117.98 126.39 1xfq s PHE 121 Ca 0.13 -0.58 0.03 0.00 -0.60 0.00 0.00 56.93 55.92 1xfq s PHE 121 Cb -0.19 -4.09 -0.01 0.00 0.51 0.00 0.00 43.02 39.23 1xfq s PHE 121 CO -0.19 -1.44 -0.19 0.54 0.70 0.00 0.00 175.22 174.64 1xfq s VAL 122 N 3.52 2.57 -0.02 -0.44 0.11 -0.85 -0.26 120.40 125.04 1xfq s VAL 122 Ca 0.20 -0.87 -0.04 0.00 -2.93 0.00 0.00 61.98 58.34 1xfq s VAL 122 Cb -0.18 -2.00 0.00 0.00 -1.53 0.00 0.00 36.38 32.66 1xfq s VAL 122 CO 0.11 0.56 0.08 -0.54 -3.33 0.00 0.00 175.10 171.98 1xfq s LYS 123 N -0.07 0.24 0.51 1.54 1.02 -0.73 -4.14 119.74 118.10 1xfq s LYS 123 Ca -0.05 -0.14 -0.14 0.00 0.02 0.00 0.00 55.97 55.66 1xfq s LYS 123 Cb -0.14 0.10 -0.07 0.00 -0.52 0.00 0.00 37.83 37.20 1xfq s LYS 123 CO 0.04 -0.05 0.95 -0.98 -0.92 0.00 0.00 175.35 174.39 1xfq s ARG 124 N -0.59 3.87 0.00 1.68 1.70 -1.26 -0.69 118.95 123.65 1xfq s ARG 124 Ca -0.07 0.82 0.00 0.00 -0.47 0.00 0.00 55.73 56.01 1xfq s ARG 124 Cb -0.04 -2.18 0.00 0.00 -0.57 0.00 0.00 34.95 32.16 1xfq s ARG 124 CO 0.00 -0.26 0.00 1.33 -1.08 0.00 0.00 175.30 175.29