#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 -1.61 0.02 -1.18 0.00 -1.26 -4.41 120.51 112.07 1xfq n ALA 27 Ca 0.00 0.28 0.00 0.00 0.00 0.00 0.00 53.44 53.72 1xfq n ALA 27 Cb 0.00 -1.06 0.00 0.00 0.00 0.00 0.00 19.45 18.39 1xfq n ALA 27 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1xfq n PHE 28 N -1.39 -1.56 -2.83 0.00 7.35 -1.26 -5.00 117.46 112.77 1xfq n PHE 28 Ca 0.00 0.12 -0.11 0.00 -0.76 0.00 0.00 57.45 56.70 1xfq n PHE 28 Cb 0.11 0.53 0.06 0.00 0.35 0.00 0.00 39.48 40.53 1xfq n PHE 28 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 1xfq n GLY 29 N -1.46 1.67 3.05 7.13 0.00 -1.25 -5.02 105.19 109.31 1xfq n GLY 29 Ca 0.00 -0.65 -0.32 0.00 0.00 0.00 0.00 46.02 45.05 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 -0.95 2.63 -0.01 4.61 0.00 -1.26 0.16 121.76 126.94 1xfq s ALA 30 Ca 0.27 -1.93 0.03 0.00 0.00 0.00 0.00 51.96 50.34 1xfq s ALA 30 Cb 0.35 -1.67 -0.01 0.00 0.00 0.00 0.00 23.12 21.80 1xfq s ALA 30 CO -0.05 -1.31 -0.12 -1.50 0.00 0.00 0.00 175.76 172.78 1xfq s ILE 31 N 1.06 0.92 -0.32 0.00 -1.16 -0.68 -0.73 121.20 120.29 1xfq s ILE 31 Ca -0.04 -0.49 -0.09 0.00 -0.51 0.00 0.00 60.65 59.52 1xfq s ILE 31 Cb -0.20 -0.77 0.00 0.00 0.61 0.00 0.00 42.46 42.10 1xfq s ILE 31 CO -0.06 0.26 0.15 0.00 -2.81 0.00 0.00 174.94 172.48 1xfq s GLN 32 N -0.22 3.19 0.37 3.50 -2.07 0.84 0.63 119.66 125.91 1xfq s GLN 32 Ca 0.03 -0.81 0.07 0.00 -1.82 0.00 0.00 55.36 52.83 1xfq s GLN 32 Cb -0.05 -3.55 -0.07 0.00 -1.09 0.00 0.00 33.01 28.25 1xfq s GLN 32 CO -0.00 -0.47 -0.01 -0.48 -1.32 0.00 0.00 175.29 173.00 1xfq s LEU 33 N 1.58 2.72 0.20 2.60 0.05 -0.76 -1.67 118.68 123.40 1xfq s LEU 33 Ca 0.04 -1.32 0.05 0.00 0.05 0.00 0.00 54.13 52.94 1xfq s LEU 33 Cb -0.17 -0.83 -0.03 0.00 -2.05 0.00 0.00 46.19 43.10 1xfq s LEU 33 CO 0.05 -0.41 0.26 1.51 -0.55 0.00 0.00 176.35 177.22 1xfq s ASP 34 N -3.63 6.02 0.00 1.48 1.47 -0.11 0.12 116.67 122.02 1xfq s ASP 34 Ca 0.34 0.00 0.00 0.00 1.18 0.00 0.00 52.55 54.07 1xfq s ASP 34 Cb 0.08 -1.71 0.00 0.00 -0.34 0.00 0.00 42.92 40.95 1xfq s ASP 34 CO 0.17 -0.00 0.69 0.61 0.68 0.00 0.00 175.17 177.32 1xfq n GLY 35 N -0.91 0.01 0.00 2.12 0.00 -1.26 -2.42 105.19 102.73 1xfq n GLY 35 Ca -0.08 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.04 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 -0.27 0.77 0.00 1.61 9.92 -1.26 -4.95 116.55 122.36 1xfq n ASP 36 Ca 0.00 -0.73 0.00 0.00 -0.53 0.00 0.00 54.79 53.53 1xfq n ASP 36 Cb 0.09 1.25 0.00 0.00 -0.64 0.00 0.00 41.12 41.81 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 1.44 1.20 3.64 0.44 0.00 -1.01 -4.95 105.19 105.94 1xfq n GLY 37 Ca 0.02 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.71 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 -1.97 4.91 -0.18 1.61 0.02 -1.25 -4.93 114.94 113.15 1xfq s ASN 38 Ca 0.00 -0.04 -0.16 0.00 -1.02 0.00 0.00 52.86 51.64 1xfq s ASN 38 Cb 0.00 -1.25 -0.04 0.00 0.02 0.00 0.00 41.25 39.98 1xfq s ASN 38 CO 0.00 0.30 0.40 -0.63 0.02 0.00 0.00 177.10 177.19 1xfq s ILE 39 N -1.00 5.21 -0.28 0.60 -1.09 -1.00 -0.93 121.20 122.70 1xfq s ILE 39 Ca 0.17 0.73 -0.14 0.00 -2.23 0.00 0.00 60.65 59.19 1xfq s ILE 39 Cb -0.11 -3.73 -0.13 0.00 -1.58 0.00 0.00 42.46 36.91 1xfq s ILE 39 CO 0.07 0.28 -0.33 -0.11 -1.23 0.00 0.00 174.94 173.62 1xfq n LEU 40 N 4.24 2.01 -3.63 2.97 7.94 -0.74 -2.87 117.00 126.92 1xfq n LEU 40 Ca -0.08 0.32 -0.15 0.00 -1.11 0.00 0.00 56.01 54.99 1xfq n LEU 40 Cb 0.51 -0.83 -0.07 0.00 0.53 0.00 0.00 43.42 43.56 1xfq n LEU 40 CO 0.40 0.59 0.33 -1.58 -1.11 0.00 0.00 177.39 176.02 1xfq s GLN 41 N -2.50 0.81 -0.06 1.96 0.74 -0.67 -4.72 119.66 115.22 1xfq s GLN 41 Ca -0.38 0.67 0.04 0.00 0.05 0.00 0.00 55.36 55.74 1xfq s GLN 41 Cb 0.14 0.39 -0.00 0.00 1.10 0.00 0.00 33.01 34.64 1xfq s GLN 41 CO 0.50 -0.15 -0.19 -0.47 -0.55 0.00 0.00 175.29 174.44 1xfq s TYR 42 N -0.12 1.90 -0.94 1.67 6.14 -1.26 -0.11 117.35 124.63 1xfq s TYR 42 Ca -0.03 -0.60 -0.24 0.00 0.64 0.00 0.00 57.07 56.83 1xfq s TYR 42 Cb -0.03 -1.28 0.04 0.00 0.42 0.00 0.00 41.96 41.11 1xfq s TYR 42 CO 0.03 -0.22 1.41 -0.80 0.64 0.00 0.00 175.55 176.61 1xfq s ASN 43 N 0.13 6.37 -0.15 4.32 0.01 0.10 -4.82 114.94 120.90 1xfq s ASN 43 Ca -0.07 -1.14 -0.14 0.00 -0.71 0.00 0.00 52.86 50.79 1xfq s ASN 43 Cb -0.13 -2.57 -0.11 0.00 0.41 0.00 0.00 41.25 38.85 1xfq s ASN 43 CO 0.03 -1.63 0.16 0.00 -1.51 0.00 0.00 177.10 174.15 1xfq h ALA 44 N 9.93 0.07 -2.49 0.60 0.00 -1.96 -3.36 119.26 122.06 1xfq h ALA 44 Ca 0.06 -0.57 -0.11 0.00 0.00 0.00 0.00 54.91 54.29 1xfq h ALA 44 Cb 1.02 0.34 -0.20 0.00 0.00 0.00 0.00 17.79 18.95 1xfq h ALA 44 CO 1.38 0.33 -0.22 0.00 0.00 0.00 0.00 179.25 180.74 1xfq s ALA 45 N -2.49 -0.92 -0.43 0.00 0.00 -1.26 -4.67 121.76 112.00 1xfq s ALA 45 Ca -0.16 0.54 0.02 0.00 0.00 0.00 0.00 51.96 52.36 1xfq s ALA 45 Cb 0.02 -0.03 0.14 0.00 0.00 0.00 0.00 23.12 23.24 1xfq s ALA 45 CO 0.36 -0.26 0.23 -2.00 0.00 0.00 0.00 175.76 174.09 1xfq s GLU 46 N -1.11 1.19 0.00 0.00 2.56 -1.26 -4.89 118.70 115.19 1xfq s GLU 46 Ca -0.11 -1.91 0.00 0.00 0.00 0.00 0.00 54.97 52.94 1xfq s GLU 46 Cb -0.04 -2.21 0.00 0.00 2.00 0.00 0.00 34.13 33.88 1xfq s GLU 46 CO 0.04 -1.16 0.00 0.41 -0.56 0.00 0.00 175.26 173.99 1xfq n GLY 47 N 3.62 1.19 3.67 -1.50 0.00 -1.26 -4.77 105.19 106.14 1xfq n GLY 47 Ca 0.09 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.68 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 0.00 7.01 -0.56 1.61 -1.08 -1.26 -4.94 116.67 117.44 1xfq s ASP 48 Ca 0.00 1.71 0.03 0.00 -0.52 0.00 0.00 52.55 53.77 1xfq s ASP 48 Cb 0.00 -2.55 0.41 0.00 -1.46 0.00 0.00 42.92 39.32 1xfq s ASP 48 CO 0.00 -0.68 1.47 2.30 0.52 0.00 0.00 175.17 178.79 1xfq n ILE 49 N 5.05 2.86 -2.67 4.11 -5.35 -1.26 -4.81 119.36 117.29 1xfq n ILE 49 Ca 0.12 -4.50 -0.43 0.00 -0.27 0.00 0.00 62.75 57.68 1xfq n ILE 49 Cb 0.46 -1.24 -0.00 0.00 -1.74 0.00 0.00 39.64 37.12 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 -5.23 4.33 0.00 7.28 2.01 -1.26 -4.83 115.64 117.95 1xfq s THR 50 Ca 0.51 -2.00 0.00 0.00 0.31 0.00 0.00 61.69 60.51 1xfq s THR 50 Cb 0.42 -5.11 0.00 0.00 0.01 0.00 0.00 72.50 67.82 1xfq s THR 50 CO -0.22 -1.92 0.00 0.61 -0.69 0.00 0.00 174.62 172.41 1xfq n GLY 51 N 5.21 0.10 3.25 4.40 0.00 -1.26 -5.06 105.19 111.83 1xfq n GLY 51 Ca 0.44 -1.61 -0.14 0.00 0.00 0.00 0.00 46.02 44.71 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 -0.12 1.21 0.32 1.61 0.52 -1.26 -5.16 118.95 116.07 1xfq s ARG 52 Ca 0.00 -1.62 0.01 0.00 -0.52 0.00 0.00 55.73 53.60 1xfq s ARG 52 Cb 0.00 -0.11 -0.03 0.00 0.52 0.00 0.00 34.95 35.33 1xfq s ARG 52 CO 0.00 -0.25 0.51 0.16 0.02 0.00 0.00 175.30 175.73 1xfq s ASP 53 N -3.21 6.31 0.12 0.23 1.47 -1.26 -5.03 116.67 115.30 1xfq s ASP 53 Ca 0.32 0.39 -0.21 0.00 1.18 0.00 0.00 52.55 54.23 1xfq s ASP 53 Cb 0.07 -2.00 -0.07 0.00 -0.34 0.00 0.00 42.92 40.58 1xfq s ASP 53 CO 0.09 -0.24 1.73 1.55 0.68 0.00 0.00 175.17 178.98 1xfq h PRO 54 N 0.94 0.05 -5.10 2.11 0.13 -2.00 -3.47 132.00 124.65 1xfq h PRO 54 Ca -0.50 -0.00 -0.26 0.00 -0.87 0.00 0.00 66.00 64.37 1xfq h PRO 54 Cb 1.22 -0.01 0.01 0.00 0.13 0.00 0.00 31.00 32.35 1xfq h PRO 54 CO 0.62 0.03 -0.74 0.36 -0.23 0.00 0.00 178.00 178.04 1xfq n LYS 55 N -5.12 -1.14 0.00 0.86 2.85 -1.26 -4.86 118.16 109.50 1xfq n LYS 55 Ca -0.04 0.78 0.00 0.00 -1.05 0.00 0.00 58.31 58.01 1xfq n LYS 55 Cb 0.08 -1.26 0.00 0.00 -0.65 0.00 0.00 35.03 33.21 1xfq n LYS 55 CO 0.00 0.00 0.00 0.94 -0.05 0.00 0.00 177.40 178.29 1xfq n GLN 56 N -0.48 0.00 -0.02 -1.58 7.27 -1.26 -4.96 117.38 116.35 1xfq n GLN 56 Ca -0.09 0.00 -0.05 0.00 0.07 0.00 0.00 57.00 56.94 1xfq n GLN 56 Cb 0.43 0.00 -0.12 0.00 2.41 0.00 0.00 30.24 32.95 1xfq n GLN 56 CO 0.00 0.00 0.00 1.55 0.07 0.00 0.00 177.06 178.68 1xfq n VAL 57 N -2.34 1.34 -1.44 1.69 3.14 -1.26 -4.96 118.33 114.50 1xfq n VAL 57 Ca 0.00 -0.75 -0.32 0.00 -2.96 0.00 0.00 64.34 60.31 1xfq n VAL 57 Cb 0.00 -0.77 0.08 0.00 -1.06 0.00 0.00 33.84 32.08 1xfq n VAL 57 CO 0.00 0.00 0.00 0.27 -6.46 0.00 0.00 176.83 170.64 1xfq s ILE 58 N -2.74 3.20 -0.91 1.55 -4.36 -1.26 -3.65 121.20 113.02 1xfq s ILE 58 Ca -0.05 0.46 -0.04 0.00 -0.26 0.00 0.00 60.65 60.76 1xfq s ILE 58 Cb 0.08 -2.94 0.00 0.00 1.25 0.00 0.00 42.46 40.85 1xfq s ILE 58 CO 0.82 -0.44 0.58 0.61 0.24 0.00 0.00 174.94 176.75 1xfq n GLY 59 N -0.81 -0.03 3.60 6.27 0.00 -1.25 -4.97 105.19 108.00 1xfq n GLY 59 Ca 0.10 -0.15 -0.37 0.00 0.00 0.00 0.00 46.02 45.60 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 -5.56 3.96 -0.11 1.61 2.47 -1.14 -4.99 119.74 115.98 1xfq s LYS 60 Ca 0.29 -0.32 0.02 0.00 -1.56 0.00 0.00 55.97 54.39 1xfq s LYS 60 Cb -0.13 -3.56 0.01 0.00 -1.46 0.00 0.00 37.83 32.70 1xfq s LYS 60 CO 0.35 -0.07 -0.16 0.54 0.16 0.00 0.00 175.35 176.17 1xfq s ASN 61 N 1.43 2.52 -0.30 1.43 2.20 -1.26 -2.39 114.94 118.57 1xfq s ASN 61 Ca 0.07 -0.45 -0.01 0.00 -0.94 0.00 0.00 52.86 51.53 1xfq s ASN 61 Cb -0.15 -1.13 0.19 0.00 -2.00 0.00 0.00 41.25 38.16 1xfq s ASN 61 CO 0.07 0.03 0.61 0.12 -2.94 0.00 0.00 177.10 174.99 1xfq s PHE 62 N 0.95 -1.61 -0.36 1.54 2.19 -1.26 -5.05 117.98 114.37 1xfq s PHE 62 Ca -0.07 1.67 0.07 0.00 0.33 0.00 0.00 56.93 58.93 1xfq s PHE 62 Cb -0.15 0.55 0.62 0.00 -1.31 0.00 0.00 43.02 42.73 1xfq s PHE 62 CO -0.01 -0.88 1.72 1.19 1.83 0.00 0.00 175.22 179.07 1xfq n PHE 63 N 5.43 2.20 -3.85 10.12 3.72 -1.26 -4.75 117.46 129.07 1xfq n PHE 63 Ca -0.01 -1.60 -0.33 0.00 -0.05 0.00 0.00 57.45 55.46 1xfq n PHE 63 Cb 0.51 -0.72 -0.12 0.00 -0.94 0.00 0.00 39.48 38.21 1xfq n PHE 63 CO 0.00 0.00 0.00 0.21 -0.05 0.00 0.00 176.76 176.92 1xfq s LYS 64 N -3.21 2.16 0.91 -1.08 2.36 -1.26 -5.10 119.74 114.53 1xfq s LYS 64 Ca 0.52 -2.43 -0.14 0.00 -2.55 0.00 0.00 55.97 51.37 1xfq s LYS 64 Cb 0.44 -3.49 0.14 0.00 -1.05 0.00 0.00 37.83 33.87 1xfq s LYS 64 CO 0.08 -1.11 1.19 0.34 1.55 0.00 0.00 175.35 177.39 1xfq s ASP 65 N 0.42 3.54 -0.97 1.43 2.15 -1.26 -4.36 116.67 117.62 1xfq s ASP 65 Ca 0.15 0.73 -0.04 0.00 0.43 0.00 0.00 52.55 53.82 1xfq s ASP 65 Cb -0.23 -1.13 -0.05 0.00 -0.30 0.00 0.00 42.92 41.22 1xfq s ASP 65 CO -0.03 -2.51 0.84 0.52 -0.17 0.00 0.00 175.17 173.83 1xfq n VAL 66 N -3.70 -7.53 0.01 1.11 0.31 -1.26 -4.93 118.33 102.34 1xfq n VAL 66 Ca 0.09 -1.01 0.00 0.00 -0.01 0.00 0.00 64.34 63.42 1xfq n VAL 66 Cb 0.60 -5.78 0.00 0.00 -0.91 0.00 0.00 33.84 27.75 1xfq n VAL 66 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1xfq n ALA 67 N -3.24 1.10 -1.27 3.52 0.00 -1.26 -5.13 120.51 114.23 1xfq n ALA 67 Ca -0.12 0.00 -0.33 0.00 0.00 0.00 0.00 53.44 53.00 1xfq n ALA 67 Cb 0.62 0.00 0.09 0.00 0.00 0.00 0.00 19.45 20.16 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 -2.00 2.17 -0.38 0.00 0.02 -1.26 -4.93 135.00 128.63 1xfq s PRO 68 Ca 0.00 1.49 -0.28 0.00 0.02 0.00 0.00 61.00 62.23 1xfq s PRO 68 Cb 0.00 -1.86 -0.01 0.00 0.02 0.00 0.00 34.50 32.65 1xfq s PRO 68 CO 0.00 -1.76 1.64 0.00 -0.33 0.00 0.00 177.00 176.55 1xfq h THR 70 N 6.67 1.30 0.00 0.00 1.03 -2.04 -3.46 112.91 116.41 1xfq h THR 70 Ca -0.31 -1.61 0.00 0.00 -0.01 0.00 0.00 66.41 64.49 1xfq h THR 70 Cb 1.14 1.59 0.00 0.00 -1.07 0.00 0.00 68.15 69.82 1xfq h THR 70 CO 1.06 0.50 0.00 -0.67 -0.01 0.00 0.00 175.52 176.41 1xfq n ASP 71 N -4.02 0.00 -3.73 0.00 2.03 -1.26 -4.30 116.55 105.27 1xfq n ASP 71 Ca -0.02 0.00 -0.18 0.00 0.52 0.00 0.00 54.79 55.11 1xfq n ASP 71 Cb 0.53 0.00 -0.17 0.00 -0.72 0.00 0.00 41.12 40.76 1xfq n ASP 71 CO 0.00 0.00 0.00 -0.55 -1.92 0.00 0.00 177.20 174.73 1xfq s SER 72 N -4.00 0.77 0.00 1.67 0.15 -1.26 -5.03 113.70 106.01 1xfq s SER 72 Ca 0.00 0.04 0.00 0.00 0.70 0.00 0.00 55.95 56.69 1xfq s SER 72 Cb 0.00 -0.16 0.00 0.00 -1.71 0.00 0.00 66.02 64.15 1xfq s SER 72 CO 0.00 -0.19 0.73 -0.81 1.20 0.00 0.00 173.24 174.17 1xfq n PRO 73 N 4.80 0.81 0.15 5.44 -0.04 -1.26 -3.52 135.00 141.37 1xfq n PRO 73 Ca -0.14 0.00 0.09 0.00 -0.04 0.00 0.00 63.50 63.41 1xfq n PRO 73 Cb 0.50 -1.07 0.06 0.00 -0.04 0.00 0.00 33.50 32.95 1xfq n PRO 73 CO 0.00 0.00 0.00 1.05 -0.04 0.00 0.00 175.50 176.51 1xfq h GLU 74 N 0.04 0.00 -6.69 0.54 4.11 -1.93 -1.81 114.58 108.83 1xfq h GLU 74 Ca 0.00 0.00 -0.58 0.00 0.07 0.00 0.00 59.36 58.85 1xfq h GLU 74 Cb 0.07 0.00 0.15 0.00 0.50 0.00 0.00 28.75 29.47 1xfq h GLU 74 CO 0.00 0.13 0.08 1.19 0.07 0.00 0.00 179.01 180.47 1xfq n PHE 75 N -2.97 0.82 0.00 2.06 3.01 -1.23 -2.19 117.46 116.96 1xfq n PHE 75 Ca 0.01 0.50 0.00 0.00 1.01 0.00 0.00 57.45 58.97 1xfq n PHE 75 Cb 0.61 -2.16 0.00 0.00 -0.01 0.00 0.00 39.48 37.92 1xfq n PHE 75 CO 0.00 0.00 0.00 0.66 1.01 0.00 0.00 176.76 178.43 1xfq n TYR 76 N -1.05 0.00 -2.72 1.38 4.01 -1.26 -2.30 117.16 115.21 1xfq n TYR 76 Ca 0.11 0.00 -0.08 0.00 -0.16 0.00 0.00 57.90 57.77 1xfq n TYR 76 Cb 0.43 0.00 0.10 0.00 -0.31 0.00 0.00 39.34 39.56 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 1.11 3.08 2.72 0.00 -1.25 -4.93 105.19 105.92 1xfq n GLY 77 Ca 0.00 -0.15 -0.01 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.17 -1.39 -0.35 1.61 5.02 -0.93 -4.69 118.16 117.26 1xfq n LYS 78 Ca 0.02 1.45 0.08 0.00 -2.02 0.00 0.00 58.31 57.84 1xfq n LYS 78 Cb 0.78 -5.75 0.26 0.00 -0.02 0.00 0.00 35.03 30.30 1xfq n LYS 78 CO 0.00 0.00 0.00 0.35 -0.52 0.00 0.00 177.40 177.23 1xfq h PHE 79 N 0.33 1.07 -0.07 2.13 3.04 -0.90 -0.20 116.94 122.35 1xfq h PHE 79 Ca -0.05 0.03 -0.03 0.00 3.98 0.00 0.00 57.97 61.90 1xfq h PHE 79 Cb 1.03 -0.33 -0.01 0.00 2.56 0.00 0.00 35.95 39.20 1xfq h PHE 79 CO 0.21 0.36 -0.08 -0.22 -2.02 0.00 0.00 178.31 176.56 1xfq h LYS 80 N 0.88 0.10 0.14 1.11 3.64 -1.88 0.05 116.57 120.61 1xfq h LYS 80 Ca 0.51 -0.02 -0.28 0.00 -1.27 0.00 0.00 60.65 59.60 1xfq h LYS 80 Cb 0.61 -0.02 0.01 0.00 -0.41 0.00 0.00 32.23 32.42 1xfq h LYS 80 CO -0.31 0.19 -1.26 1.49 -2.27 0.00 0.00 179.45 177.29 1xfq h GLU 81 N 0.10 0.29 -0.64 1.90 4.57 -1.35 -2.61 114.58 116.84 1xfq h GLU 81 Ca 0.02 -0.49 -0.02 0.00 -1.18 0.00 0.00 59.36 57.69 1xfq h GLU 81 Cb 0.21 0.18 -0.03 0.00 -0.16 0.00 0.00 28.75 28.95 1xfq h GLU 81 CO 0.01 1.23 0.32 0.78 -1.18 0.00 0.00 179.01 180.18 1xfq h GLY 82 N 1.51 0.97 0.71 1.92 0.00 -0.23 0.36 103.07 108.31 1xfq h GLY 82 Ca -0.14 -0.47 -0.00 0.00 0.00 0.00 0.00 47.33 46.72 1xfq h GLY 82 CO 0.21 0.45 -0.04 -2.08 0.00 0.00 0.00 176.54 175.07 1xfq h VAL 83 N 0.88 1.08 0.00 4.60 2.07 -1.08 -2.57 116.25 121.23 1xfq h VAL 83 Ca 0.22 -0.63 -0.03 0.00 0.82 0.00 0.00 66.70 67.08 1xfq h VAL 83 Cb 0.09 1.49 -0.00 0.00 -1.52 0.00 0.00 31.29 31.34 1xfq h VAL 83 CO -0.03 0.16 -0.13 0.00 0.02 0.00 0.00 177.57 177.58 1xfq h ALA 84 N 0.47 0.94 -0.36 1.67 0.00 -1.32 -0.94 119.26 119.73 1xfq h ALA 84 Ca -0.01 -0.12 -0.08 0.00 0.00 0.00 0.00 54.91 54.70 1xfq h ALA 84 Cb 0.35 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 1xfq h ALA 84 CO 0.02 0.17 -0.11 1.03 0.00 0.00 0.00 179.25 180.36 1xfq h SER 85 N 0.00 0.60 0.00 0.00 0.87 -0.29 -3.47 113.55 111.26 1xfq h SER 85 Ca -0.00 -0.16 0.00 0.00 -1.23 0.00 0.00 61.79 60.40 1xfq h SER 85 Cb 0.92 -0.16 0.00 0.00 -0.44 0.00 0.00 62.40 62.72 1xfq h SER 85 CO 0.02 0.75 0.00 0.61 -0.53 0.00 0.00 176.83 177.67 1xfq n GLY 86 N -0.57 0.63 2.71 5.77 0.00 -0.36 -4.94 105.19 108.44 1xfq n GLY 86 Ca 0.01 -0.38 -0.07 0.00 0.00 0.00 0.00 46.02 45.58 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 0.69 -2.03 -4.55 1.61 0.23 -1.15 -5.04 115.26 105.01 1xfq n ASN 87 Ca 0.00 -2.98 -0.36 0.00 -0.53 0.00 0.00 54.58 50.71 1xfq n ASN 87 Cb 0.00 1.61 -0.03 0.00 -2.08 0.00 0.00 39.78 39.28 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 -1.59 3.27 -0.28 -4.53 0.20 -0.99 -4.83 118.68 109.93 1xfq s LEU 88 Ca 0.23 0.23 -0.03 0.00 0.69 0.00 0.00 54.13 55.25 1xfq s LEU 88 Cb 0.28 -2.53 0.11 0.00 -0.43 0.00 0.00 46.19 43.62 1xfq s LEU 88 CO -0.12 -2.50 0.20 0.54 -0.29 0.00 0.00 176.35 174.17 1xfq s ASN 89 N 8.47 2.57 0.16 3.68 4.22 -1.19 0.85 114.94 133.70 1xfq s ASN 89 Ca 0.70 -0.96 -0.17 0.00 -2.14 0.00 0.00 52.86 50.30 1xfq s ASN 89 Cb -0.12 0.05 0.03 0.00 1.28 0.00 0.00 41.25 42.50 1xfq s ASN 89 CO 0.17 -0.41 0.47 0.28 -2.04 0.00 0.00 177.10 175.58 1xfq s THR 90 N 2.22 0.04 -0.15 0.54 -1.32 0.76 -4.96 115.64 112.78 1xfq s THR 90 Ca 0.09 -0.65 -0.01 0.00 -1.21 0.00 0.00 61.69 59.91 1xfq s THR 90 Cb -0.15 -1.38 0.04 0.00 -1.51 0.00 0.00 72.50 69.50 1xfq s THR 90 CO -0.32 -0.19 -0.05 0.00 -2.21 0.00 0.00 174.62 171.85 1xfq s MET 91 N -3.84 1.33 -0.05 7.08 0.23 -1.25 -0.09 119.30 122.72 1xfq s MET 91 Ca 0.06 -0.42 0.04 0.00 -1.03 0.00 0.00 55.69 54.34 1xfq s MET 91 Cb 0.00 -1.86 0.00 0.00 -1.53 0.00 0.00 34.83 31.44 1xfq s MET 91 CO -0.07 -0.41 -0.16 0.12 -2.03 0.00 0.00 175.02 172.47 1xfq s PHE 92 N 1.69 1.65 -0.28 3.16 5.36 -0.59 -4.94 117.98 124.03 1xfq s PHE 92 Ca 0.02 -0.51 -0.08 0.00 -0.96 0.00 0.00 56.93 55.40 1xfq s PHE 92 Cb -0.15 -1.13 -0.01 0.00 -0.34 0.00 0.00 43.02 41.39 1xfq s PHE 92 CO -0.08 -0.19 0.10 -1.83 -1.46 0.00 0.00 175.22 171.76 1xfq s GLU 93 N 0.18 3.41 -0.17 10.12 -1.05 -1.26 0.41 118.70 130.34 1xfq s GLU 93 Ca -0.06 -0.65 -0.04 0.00 -0.15 0.00 0.00 54.97 54.06 1xfq s GLU 93 Cb -0.12 -3.41 -0.03 0.00 -0.44 0.00 0.00 34.13 30.13 1xfq s GLU 93 CO 0.03 -0.33 -0.03 -0.47 0.95 0.00 0.00 175.26 175.41 1xfq s TYR 94 N 1.58 3.02 -0.47 4.83 6.14 0.12 -4.92 117.35 127.64 1xfq s TYR 94 Ca 0.05 -0.37 -0.15 0.00 0.64 0.00 0.00 57.07 57.24 1xfq s TYR 94 Cb -0.16 -1.98 0.07 0.00 0.42 0.00 0.00 41.96 40.31 1xfq s TYR 94 CO 0.04 -0.10 0.39 0.99 0.64 0.00 0.00 175.55 177.51 1xfq s THR 95 N 0.52 5.20 -0.82 4.34 2.01 -1.26 -1.31 115.64 124.33 1xfq s THR 95 Ca -0.03 -1.08 -0.25 0.00 0.31 0.00 0.00 61.69 60.64 1xfq s THR 95 Cb -0.14 -4.11 -0.04 0.00 0.01 0.00 0.00 72.50 68.21 1xfq s THR 95 CO 0.03 -0.58 1.95 -0.36 -0.69 0.00 0.00 174.62 174.96 1xfq s PHE 96 N 1.63 1.74 -1.33 4.92 0.08 0.13 -4.87 117.98 120.29 1xfq s PHE 96 Ca 0.04 0.73 -0.15 0.00 0.12 0.00 0.00 56.93 57.68 1xfq s PHE 96 Cb -0.24 -4.03 0.10 0.00 -0.57 0.00 0.00 43.02 38.27 1xfq s PHE 96 CO 0.06 -1.89 1.85 -3.47 -0.10 0.00 0.00 175.22 171.67 1xfq n ASP 97 N 13.87 4.70 -3.93 1.36 -0.08 -1.26 -2.86 116.55 128.34 1xfq n ASP 97 Ca 0.35 -2.94 -0.11 0.00 -1.51 0.00 0.00 54.79 50.59 1xfq n ASP 97 Cb 0.48 -1.65 -0.13 0.00 2.34 0.00 0.00 41.12 42.17 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 2.82 0.18 0.00 -0.67 1.51 -1.26 -5.08 117.35 114.84 1xfq s TYR 98 Ca 0.48 -0.27 0.00 0.00 -1.01 0.00 0.00 57.07 56.26 1xfq s TYR 98 Cb 0.07 -0.12 0.00 0.00 -0.11 0.00 0.00 41.96 41.79 1xfq s TYR 98 CO 0.00 -0.09 0.00 1.04 -1.11 0.00 0.00 175.55 175.39 1xfq n GLN 99 N 2.32 0.00 0.00 -0.62 6.02 -1.26 -3.39 117.38 120.45 1xfq n GLN 99 Ca -0.18 0.00 0.08 0.00 -0.01 0.00 0.00 57.00 56.89 1xfq n GLN 99 Cb 0.57 0.00 0.01 0.00 1.02 0.00 0.00 30.24 31.85 1xfq n GLN 99 CO 0.00 0.00 0.00 -1.33 -1.01 0.00 0.00 177.06 174.72 1xfq n MET 100 N 6.83 1.62 -3.82 -1.09 2.81 -1.26 -4.85 117.12 117.36 1xfq n MET 100 Ca 0.00 -0.93 -0.35 0.00 -1.81 0.00 0.00 57.70 54.61 1xfq n MET 100 Cb 0.00 -1.27 -0.12 0.00 -0.71 0.00 0.00 33.22 31.12 1xfq n MET 100 CO 0.00 0.00 0.00 0.99 1.51 0.00 0.00 175.97 178.47 1xfq s THR 101 N -1.76 3.14 -0.62 2.03 2.01 -1.22 -5.06 115.64 114.16 1xfq s THR 101 Ca 0.14 -2.50 -0.28 0.00 0.31 0.00 0.00 61.69 59.36 1xfq s THR 101 Cb 0.13 -3.15 0.02 0.00 0.01 0.00 0.00 72.50 69.51 1xfq s THR 101 CO 0.36 -0.74 1.33 -2.84 -0.69 0.00 0.00 174.62 172.04 1xfq s PRO 102 N 0.60 3.31 -0.75 4.92 0.02 -1.26 -4.63 135.00 137.21 1xfq s PRO 102 Ca 0.12 0.21 -0.26 0.00 0.02 0.00 0.00 61.00 61.09 1xfq s PRO 102 Cb -0.22 -4.12 0.03 0.00 0.02 0.00 0.00 34.50 30.22 1xfq s PRO 102 CO -0.04 -1.95 1.27 0.99 -0.33 0.00 0.00 177.00 176.94 1xfq s THR 103 N 5.77 3.78 -0.53 0.99 2.01 -1.14 -4.80 115.64 121.72 1xfq s THR 103 Ca 0.45 0.27 -0.18 0.00 0.31 0.00 0.00 61.69 62.54 1xfq s THR 103 Cb -0.09 -4.91 0.08 0.00 0.01 0.00 0.00 72.50 67.58 1xfq s THR 103 CO 0.22 -1.84 0.62 -0.75 -0.69 0.00 0.00 174.62 172.18 1xfq s LYS 104 N 5.57 3.07 0.29 4.92 2.20 -1.26 -0.69 119.74 133.84 1xfq s LYS 104 Ca 0.35 -1.14 0.10 0.00 -0.36 0.00 0.00 55.97 54.92 1xfq s LYS 104 Cb -0.08 -4.17 -0.05 0.00 -1.51 0.00 0.00 37.83 32.01 1xfq s LYS 104 CO 0.13 -1.31 -0.15 0.14 -0.36 0.00 0.00 175.35 173.80 1xfq s VAL 105 N 2.47 2.25 -0.09 4.02 -7.23 -0.43 -1.87 120.40 119.53 1xfq s VAL 105 Ca 0.12 -2.30 -0.01 0.00 -1.81 0.00 0.00 61.98 57.98 1xfq s VAL 105 Cb -0.22 -2.39 -0.03 0.00 0.56 0.00 0.00 36.38 34.29 1xfq s VAL 105 CO 0.09 -0.35 -0.03 -0.54 -0.31 0.00 0.00 175.10 173.96 1xfq s LYS 106 N -3.58 3.02 -0.43 4.82 1.02 0.13 0.11 119.74 124.83 1xfq s LYS 106 Ca 0.30 -0.48 -0.08 0.00 0.02 0.00 0.00 55.97 55.73 1xfq s LYS 106 Cb -0.01 -2.74 0.10 0.00 -0.52 0.00 0.00 37.83 34.65 1xfq s LYS 106 CO 0.14 0.61 0.28 0.14 -0.92 0.00 0.00 175.35 175.60 1xfq s VAL 107 N -0.64 4.05 -0.55 3.17 -7.23 0.16 -2.77 120.40 116.59 1xfq s VAL 107 Ca 0.10 -1.63 -0.18 0.00 -1.81 0.00 0.00 61.98 58.46 1xfq s VAL 107 Cb -0.12 -3.59 0.09 0.00 0.56 0.00 0.00 36.38 33.33 1xfq s VAL 107 CO 0.02 -0.62 0.61 -2.28 -0.31 0.00 0.00 175.10 172.52 1xfq s HIS 108 N 1.36 3.08 -0.29 2.82 2.46 0.40 -1.54 115.29 123.58 1xfq s HIS 108 Ca 0.04 -0.91 -0.04 0.00 0.47 0.00 0.00 55.06 54.62 1xfq s HIS 108 Cb -0.24 -3.76 0.02 0.00 -0.13 0.00 0.00 32.58 28.47 1xfq s HIS 108 CO 0.00 -1.13 0.03 1.41 -2.47 0.00 0.00 174.74 172.58 1xfq s MET 109 N 2.36 2.85 -0.05 2.88 1.75 0.87 -0.41 119.30 129.55 1xfq s MET 109 Ca 0.10 -1.00 0.03 0.00 -1.25 0.00 0.00 55.69 53.57 1xfq s MET 109 Cb -0.24 -3.23 0.01 0.00 2.84 0.00 0.00 34.83 34.21 1xfq s MET 109 CO 0.07 -0.48 -0.12 -1.59 -0.65 0.00 0.00 175.02 172.25 1xfq s LYS 110 N 1.39 1.47 -0.09 4.11 -2.85 -1.01 -0.17 119.74 122.59 1xfq s LYS 110 Ca 0.00 -0.39 -0.32 0.00 -1.00 0.00 0.00 55.97 54.26 1xfq s LYS 110 Cb -0.18 -1.26 -0.10 0.00 -2.06 0.00 0.00 37.83 34.23 1xfq s LYS 110 CO -0.00 0.07 1.98 1.17 0.10 0.00 0.00 175.35 178.67 1xfq n LYS 111 N 3.61 2.27 -1.47 1.78 4.81 0.25 0.97 118.16 130.37 1xfq n LYS 111 Ca -0.21 0.80 -0.44 0.00 -0.87 0.00 0.00 58.31 57.59 1xfq n LYS 111 Cb 0.52 -2.82 -0.01 0.00 0.02 0.00 0.00 35.03 32.74 1xfq n LYS 111 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1xfq n ALA 112 N 7.88 -1.56 0.26 3.14 0.00 0.80 -4.82 120.51 126.21 1xfq n ALA 112 Ca 0.24 0.29 0.12 0.00 0.00 0.00 0.00 53.44 54.09 1xfq n ALA 112 Cb 0.34 -1.79 0.71 0.00 0.00 0.00 0.00 19.45 18.72 1xfq n ALA 112 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1xfq h LEU 113 N 1.16 0.00 0.00 0.00 5.85 -1.89 -1.66 115.31 118.77 1xfq h LEU 113 Ca -0.37 0.00 -0.04 0.00 0.84 0.00 0.00 57.88 58.31 1xfq h LEU 113 Cb 1.39 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 42.42 1xfq h LEU 113 CO 0.55 0.11 -0.21 0.28 -0.34 0.00 0.00 178.44 178.84 1xfq h SER 114 N 0.00 0.00 -4.58 1.25 0.02 -1.96 -3.51 113.55 104.77 1xfq h SER 114 Ca -0.00 -0.84 0.00 0.00 -0.84 0.00 0.00 61.79 60.11 1xfq h SER 114 Cb 0.29 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.83 1xfq h SER 114 CO 0.01 1.04 0.00 0.61 -1.14 0.00 0.00 176.83 177.36 1xfq n GLY 115 N 1.59 0.94 2.54 -3.77 0.00 -0.62 -5.04 105.19 100.83 1xfq n GLY 115 Ca -0.13 -2.17 -0.20 0.00 0.00 0.00 0.00 46.02 43.52 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 1.25 -5.63 0.00 1.61 4.64 -1.26 -4.78 116.55 112.37 1xfq n ASP 116 Ca 0.00 -0.09 0.00 0.00 -1.38 0.00 0.00 54.79 53.32 1xfq n ASP 116 Cb 0.00 -4.61 0.00 0.00 -1.04 0.00 0.00 41.12 35.47 1xfq n ASP 116 CO 0.00 0.00 0.00 -1.54 -0.82 0.00 0.00 177.20 174.84 1xfq n SER 117 N -1.84 0.00 -3.90 1.67 3.41 -1.26 -4.72 113.62 106.97 1xfq n SER 117 Ca -0.19 0.00 -0.17 0.00 -0.26 0.00 0.00 58.87 58.25 1xfq n SER 117 Cb 0.66 0.00 -0.15 0.00 -0.26 0.00 0.00 64.21 64.45 1xfq n SER 117 CO 0.00 0.00 0.00 -0.31 -0.16 0.00 0.00 175.04 174.57 1xfq s TYR 118 N -2.00 0.48 0.57 7.33 1.51 0.33 -0.14 117.35 125.43 1xfq s TYR 118 Ca 0.00 -0.09 -0.06 0.00 -1.01 0.00 0.00 57.07 55.91 1xfq s TYR 118 Cb 0.00 -0.41 -0.00 0.00 -0.11 0.00 0.00 41.96 41.44 1xfq s TYR 118 CO 0.00 -0.08 0.88 -1.58 -1.11 0.00 0.00 175.55 173.65 1xfq s TRP 119 N 0.44 3.31 -0.34 2.71 0.52 0.27 -1.82 118.94 124.03 1xfq s TRP 119 Ca -0.05 0.67 -0.00 0.00 0.02 0.00 0.00 56.10 56.74 1xfq s TRP 119 Cb -0.08 -2.65 0.11 0.00 -1.15 0.00 0.00 33.47 29.70 1xfq s TRP 119 CO -0.00 -0.71 0.13 0.08 0.02 0.00 0.00 176.95 176.46 1xfq s VAL 120 N -2.94 0.92 -0.48 4.03 1.01 0.21 -2.40 120.40 120.75 1xfq s VAL 120 Ca 0.53 -1.63 -0.16 0.00 0.00 0.00 0.00 61.98 60.71 1xfq s VAL 120 Cb -0.10 -1.69 0.07 0.00 0.00 0.00 0.00 36.38 34.66 1xfq s VAL 120 CO 0.45 -0.74 0.44 -0.36 0.00 0.00 0.00 175.10 174.89 1xfq s PHE 121 N 1.35 3.20 -0.10 5.22 0.40 0.46 -1.69 117.98 126.82 1xfq s PHE 121 Ca 0.12 -0.83 -0.00 0.00 -0.60 0.00 0.00 56.93 55.61 1xfq s PHE 121 Cb -0.19 -3.22 -0.03 0.00 0.51 0.00 0.00 43.02 40.10 1xfq s PHE 121 CO -0.19 -0.83 -0.08 0.14 0.70 0.00 0.00 175.22 174.96 1xfq s VAL 122 N 1.85 3.59 -0.14 -0.44 -7.23 0.12 -0.46 120.40 117.69 1xfq s VAL 122 Ca 0.06 -0.50 -0.12 0.00 -1.81 0.00 0.00 61.98 59.61 1xfq s VAL 122 Cb -0.23 -2.50 0.04 0.00 0.56 0.00 0.00 36.38 34.25 1xfq s VAL 122 CO 0.08 0.56 0.38 -0.54 -0.31 0.00 0.00 175.10 175.26 1xfq s LYS 123 N -0.29 0.43 -0.86 4.82 1.02 -1.12 -3.92 119.74 119.82 1xfq s LYS 123 Ca 0.04 0.55 -0.20 0.00 0.02 0.00 0.00 55.97 56.39 1xfq s LYS 123 Cb -0.13 0.18 0.12 0.00 -0.52 0.00 0.00 37.83 37.48 1xfq s LYS 123 CO 0.02 -0.07 1.08 -0.98 -0.92 0.00 0.00 175.35 174.48 1xfq s ARG 124 N 0.37 3.48 0.00 1.68 1.70 -1.26 0.20 118.95 125.11 1xfq s ARG 124 Ca -0.01 -1.55 0.00 0.00 -0.47 0.00 0.00 55.73 53.69 1xfq s ARG 124 Cb -0.04 -4.75 0.00 0.00 -0.57 0.00 0.00 34.95 29.59 1xfq s ARG 124 CO -0.01 -1.77 0.00 1.55 -1.08 0.00 0.00 175.30 173.98