#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 2.35 0.47 1.96 0.00 -1.26 -5.12 121.76 120.16 1xfq s ALA 27 Ca 0.00 -1.25 -0.19 0.00 0.00 0.00 0.00 51.96 50.52 1xfq s ALA 27 Cb 0.00 -1.21 -0.09 0.00 0.00 0.00 0.00 23.12 21.81 1xfq s ALA 27 CO 0.00 -0.40 0.96 -0.06 0.00 0.00 0.00 175.76 176.27 1xfq s PHE 28 N 1.28 3.38 -1.34 0.00 0.40 -1.26 -4.16 117.98 116.29 1xfq s PHE 28 Ca 0.04 1.53 -0.06 0.00 -0.60 0.00 0.00 56.93 57.85 1xfq s PHE 28 Cb -0.13 -2.81 0.02 0.00 0.51 0.00 0.00 43.02 40.60 1xfq s PHE 28 CO -0.12 -0.24 1.02 0.41 0.70 0.00 0.00 175.22 176.99 1xfq n GLY 29 N -1.12 -0.44 3.42 4.36 0.00 -1.19 -3.43 105.19 106.78 1xfq n GLY 29 Ca 0.07 0.18 -0.44 0.00 0.00 0.00 0.00 46.02 45.83 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 -3.39 3.39 -0.01 4.61 0.00 -1.26 -0.72 121.76 124.38 1xfq s ALA 30 Ca 0.33 -1.95 0.05 0.00 0.00 0.00 0.00 51.96 50.38 1xfq s ALA 30 Cb -0.15 -3.45 -0.01 0.00 0.00 0.00 0.00 23.12 19.50 1xfq s ALA 30 CO 0.76 -2.19 -0.15 -1.50 0.00 0.00 0.00 175.76 172.68 1xfq s ILE 31 N 2.72 1.18 -0.10 0.00 -1.16 -0.65 -0.74 121.20 122.46 1xfq s ILE 31 Ca 0.14 -0.63 0.01 0.00 -0.51 0.00 0.00 60.65 59.65 1xfq s ILE 31 Cb -0.21 -0.98 -0.02 0.00 0.61 0.00 0.00 42.46 41.85 1xfq s ILE 31 CO 0.09 0.33 -0.11 0.00 -2.81 0.00 0.00 174.94 172.45 1xfq s GLN 32 N -0.32 3.05 0.27 3.50 -2.07 0.35 0.43 119.66 124.87 1xfq s GLN 32 Ca 0.05 -0.64 0.09 0.00 -1.82 0.00 0.00 55.36 53.04 1xfq s GLN 32 Cb -0.06 -2.59 -0.05 0.00 -1.09 0.00 0.00 33.01 29.22 1xfq s GLN 32 CO -0.00 0.42 -0.14 -0.48 -1.32 0.00 0.00 175.29 173.76 1xfq s LEU 33 N -0.17 2.59 0.30 2.60 0.05 0.03 -1.57 118.68 122.51 1xfq s LEU 33 Ca 0.01 -1.09 -0.07 0.00 0.05 0.00 0.00 54.13 53.03 1xfq s LEU 33 Cb -0.13 -0.89 -0.06 0.00 -2.05 0.00 0.00 46.19 43.06 1xfq s LEU 33 CO 0.03 -0.13 0.60 1.51 -0.55 0.00 0.00 176.35 177.81 1xfq s ASP 34 N -3.47 6.49 0.00 1.48 1.47 -0.43 0.15 116.67 122.36 1xfq s ASP 34 Ca 0.29 0.83 0.00 0.00 1.18 0.00 0.00 52.55 54.84 1xfq s ASP 34 Cb -0.01 -2.19 0.00 0.00 -0.34 0.00 0.00 42.92 40.38 1xfq s ASP 34 CO 0.13 -0.22 0.87 0.61 0.68 0.00 0.00 175.17 177.24 1xfq n GLY 35 N -0.89 1.82 0.05 2.12 0.00 -0.48 -2.92 105.19 104.90 1xfq n GLY 35 Ca -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 45.95 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 0.43 3.00 0.00 1.61 2.03 -1.26 -4.90 116.55 117.46 1xfq n ASP 36 Ca 0.00 -0.03 0.00 0.00 0.52 0.00 0.00 54.79 55.28 1xfq n ASP 36 Cb 0.43 0.24 0.00 0.00 -0.72 0.00 0.00 41.12 41.07 1xfq n ASP 36 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1xfq n GLY 37 N 2.73 1.06 3.11 0.27 0.00 -1.15 -5.12 105.19 106.09 1xfq n GLY 37 Ca -0.17 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.72 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 -1.06 1.05 0.30 1.61 0.01 -1.26 -4.72 114.94 110.88 1xfq s ASN 38 Ca 0.00 -0.71 -0.28 0.00 -0.71 0.00 0.00 52.86 51.15 1xfq s ASN 38 Cb 0.00 0.05 -0.09 0.00 0.41 0.00 0.00 41.25 41.61 1xfq s ASN 38 CO 0.00 -0.28 1.04 -0.63 -1.51 0.00 0.00 177.10 175.72 1xfq s ILE 39 N -2.14 3.71 -0.15 0.60 -1.09 -0.98 -1.31 121.20 119.84 1xfq s ILE 39 Ca -0.02 1.61 -0.09 0.00 -2.23 0.00 0.00 60.65 59.92 1xfq s ILE 39 Cb -0.05 -3.98 -0.07 0.00 -1.58 0.00 0.00 42.46 36.79 1xfq s ILE 39 CO -0.01 0.30 -0.23 -0.11 -1.23 0.00 0.00 174.94 173.66 1xfq n LEU 40 N 0.94 1.33 -3.62 2.97 7.94 -0.61 -4.65 117.00 121.29 1xfq n LEU 40 Ca 0.00 0.23 -0.14 0.00 -1.11 0.00 0.00 56.01 54.99 1xfq n LEU 40 Cb 0.47 -0.54 -0.07 0.00 0.53 0.00 0.00 43.42 43.81 1xfq n LEU 40 CO 0.50 0.18 0.46 -1.58 -1.11 0.00 0.00 177.39 175.84 1xfq s GLN 41 N -2.38 0.82 -0.11 1.96 0.74 -0.73 -4.96 119.66 115.00 1xfq s GLN 41 Ca -0.23 0.89 -0.04 0.00 0.05 0.00 0.00 55.36 56.03 1xfq s GLN 41 Cb 0.08 0.40 -0.04 0.00 1.10 0.00 0.00 33.01 34.55 1xfq s GLN 41 CO 0.30 -0.11 0.05 -0.47 -0.55 0.00 0.00 175.29 174.51 1xfq s TYR 42 N 0.23 3.31 -0.26 1.67 6.14 -1.26 -0.49 117.35 126.69 1xfq s TYR 42 Ca -0.01 0.29 -0.09 0.00 0.64 0.00 0.00 57.07 57.90 1xfq s TYR 42 Cb -0.05 -1.86 -0.04 0.00 0.42 0.00 0.00 41.96 40.43 1xfq s TYR 42 CO 0.01 0.53 0.14 -0.80 0.64 0.00 0.00 175.55 176.06 1xfq s ASN 43 N -0.81 5.70 -1.01 4.32 0.01 0.09 -5.01 114.94 118.22 1xfq s ASN 43 Ca 0.13 -0.07 -0.23 0.00 -0.71 0.00 0.00 52.86 51.98 1xfq s ASN 43 Cb -0.12 -2.04 -0.03 0.00 0.41 0.00 0.00 41.25 39.47 1xfq s ASN 43 CO 0.03 -0.03 1.85 0.00 -1.51 0.00 0.00 177.10 177.45 1xfq s ALA 44 N 1.59 1.97 0.03 0.60 0.00 -1.26 -4.42 121.76 120.26 1xfq s ALA 44 Ca 0.07 -1.87 -0.27 0.00 0.00 0.00 0.00 51.96 49.88 1xfq s ALA 44 Cb -0.15 -4.59 -0.04 0.00 0.00 0.00 0.00 23.12 18.33 1xfq s ALA 44 CO 0.07 -4.63 0.87 0.00 0.00 0.00 0.00 175.76 172.07 1xfq s ALA 45 N 9.14 3.27 0.91 0.00 0.00 -1.26 -5.05 121.76 128.77 1xfq s ALA 45 Ca 0.65 0.40 -0.12 0.00 0.00 0.00 0.00 51.96 52.90 1xfq s ALA 45 Cb -0.04 -3.16 0.13 0.00 0.00 0.00 0.00 23.12 20.06 1xfq s ALA 45 CO 0.02 -0.07 1.10 -1.21 0.00 0.00 0.00 175.76 175.59 1xfq s GLU 46 N 0.42 1.17 0.00 0.00 2.02 -1.26 -4.51 118.70 116.54 1xfq s GLU 46 Ca 0.44 0.69 0.00 0.00 0.02 0.00 0.00 54.97 56.12 1xfq s GLU 46 Cb -0.21 -1.81 0.00 0.00 0.10 0.00 0.00 34.13 32.21 1xfq s GLU 46 CO 0.25 -2.27 0.00 0.41 0.02 0.00 0.00 175.26 173.68 1xfq n GLY 47 N -1.33 2.08 2.80 -1.39 0.00 -1.26 -4.88 105.19 101.21 1xfq n GLY 47 Ca 0.07 -0.73 -0.15 0.00 0.00 0.00 0.00 46.02 45.21 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 -4.00 1.12 -0.36 1.61 2.15 -1.26 -5.00 116.67 110.93 1xfq s ASP 48 Ca 0.00 -1.11 0.12 0.00 0.43 0.00 0.00 52.55 51.99 1xfq s ASP 48 Cb 0.00 0.67 0.45 0.00 -0.30 0.00 0.00 42.92 43.74 1xfq s ASP 48 CO 0.00 -0.31 1.05 2.30 -0.17 0.00 0.00 175.17 178.03 1xfq n ILE 49 N 4.76 1.70 -2.41 4.11 -5.35 -1.26 -4.91 119.36 115.99 1xfq n ILE 49 Ca 0.05 -3.91 -0.37 0.00 -0.27 0.00 0.00 62.75 58.26 1xfq n ILE 49 Cb 0.47 -0.21 -0.03 0.00 -1.74 0.00 0.00 39.64 38.13 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 -4.28 3.43 0.00 7.28 2.01 -1.26 -4.97 115.64 117.85 1xfq s THR 50 Ca 0.37 1.08 0.00 0.00 0.31 0.00 0.00 61.69 63.45 1xfq s THR 50 Cb 0.42 -3.55 0.00 0.00 0.01 0.00 0.00 72.50 69.38 1xfq s THR 50 CO -0.06 -0.01 0.00 0.61 -0.69 0.00 0.00 174.62 174.47 1xfq n GLY 51 N 0.36 2.38 2.61 4.40 0.00 -1.26 -5.03 105.19 108.65 1xfq n GLY 51 Ca 0.06 -1.40 -0.14 0.00 0.00 0.00 0.00 46.02 44.54 1xfq n GLY 51 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xfq n ARG 52 N -1.45 1.78 -3.28 1.61 5.12 -1.26 -4.99 116.66 114.19 1xfq n ARG 52 Ca 0.00 -3.61 -0.07 0.00 -1.93 0.00 0.00 57.85 52.24 1xfq n ARG 52 Cb 0.00 -1.53 -0.05 0.00 -1.16 0.00 0.00 32.46 29.72 1xfq n ARG 52 CO 0.00 0.00 0.00 0.16 -1.93 0.00 0.00 177.63 175.86 1xfq s ASP 53 N -3.23 -0.08 -0.10 0.55 -4.77 -1.26 -5.02 116.67 102.75 1xfq s ASP 53 Ca 0.33 -0.70 -0.19 0.00 -3.30 0.00 0.00 52.55 48.69 1xfq s ASP 53 Cb 0.44 1.27 -0.16 0.00 -1.09 0.00 0.00 42.92 43.38 1xfq s ASP 53 CO -0.03 -0.28 0.60 1.55 0.70 0.00 0.00 175.17 177.71 1xfq h PRO 54 N 7.61 -0.05 -5.70 2.11 0.13 -1.97 -3.41 132.00 130.72 1xfq h PRO 54 Ca -0.01 0.00 -0.68 0.00 -0.87 0.00 0.00 66.00 64.44 1xfq h PRO 54 Cb 1.13 0.01 -0.08 0.00 0.13 0.00 0.00 31.00 32.19 1xfq h PRO 54 CO 0.20 0.52 2.24 1.63 -0.23 0.00 0.00 178.00 182.35 1xfq n LYS 55 N -4.74 3.19 0.00 0.86 5.02 -1.26 -3.36 118.16 117.86 1xfq n LYS 55 Ca -0.07 -3.26 0.00 0.00 -2.02 0.00 0.00 58.31 52.96 1xfq n LYS 55 Cb 0.29 -3.47 0.00 0.00 -0.02 0.00 0.00 35.03 31.83 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 8.14 0.00 0.11 1.97 -0.06 -1.26 -4.88 117.38 121.40 1xfq n GLN 56 Ca 0.49 0.00 -0.18 0.00 -2.00 0.00 0.00 57.00 55.31 1xfq n GLN 56 Cb 0.45 0.00 -0.14 0.00 -4.06 0.00 0.00 30.24 26.49 1xfq n GLN 56 CO 0.00 0.00 0.00 -0.24 -0.20 0.00 0.00 177.06 176.62 1xfq h VAL 57 N 0.00 1.42 -1.70 1.69 3.04 -1.82 -3.46 116.25 115.42 1xfq h VAL 57 Ca 0.00 -2.97 -0.55 0.00 -1.01 0.00 0.00 66.70 62.18 1xfq h VAL 57 Cb 0.00 2.95 -0.07 0.00 -2.01 0.00 0.00 31.29 32.15 1xfq h VAL 57 CO 0.00 0.87 -0.50 0.27 -1.01 0.00 0.00 177.57 177.21 1xfq s ILE 58 N -2.64 2.65 0.00 3.17 -4.36 -1.21 -4.60 121.20 114.20 1xfq s ILE 58 Ca -0.05 -1.64 0.00 0.00 -0.26 0.00 0.00 60.65 58.69 1xfq s ILE 58 Cb 0.06 -2.99 0.00 0.00 1.25 0.00 0.00 42.46 40.79 1xfq s ILE 58 CO 0.89 -0.08 0.00 0.61 0.24 0.00 0.00 174.94 176.61 1xfq n GLY 59 N -1.25 0.59 3.57 6.27 0.00 -1.26 -4.50 105.19 108.61 1xfq n GLY 59 Ca -0.01 0.00 -0.37 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 -0.18 3.38 -0.42 1.61 2.47 -1.26 -4.88 119.74 120.46 1xfq s LYS 60 Ca 0.00 -1.19 0.04 0.00 -1.56 0.00 0.00 55.97 53.26 1xfq s LYS 60 Cb 0.00 -5.34 0.11 0.00 -1.46 0.00 0.00 37.83 31.15 1xfq s LYS 60 CO 0.00 -2.62 0.15 -0.80 0.16 0.00 0.00 175.35 172.24 1xfq s ASN 61 N 5.52 4.52 0.04 1.43 0.02 -1.26 -2.32 114.94 122.89 1xfq s ASN 61 Ca 0.55 -2.55 -0.15 0.00 -1.02 0.00 0.00 52.86 49.69 1xfq s ASN 61 Cb -0.00 -1.61 0.02 0.00 0.02 0.00 0.00 41.25 39.68 1xfq s ASN 61 CO -0.01 -0.31 0.32 -0.36 0.02 0.00 0.00 177.10 176.76 1xfq s PHE 62 N 0.35 -0.14 0.09 2.20 0.08 -1.26 -5.05 117.98 114.26 1xfq s PHE 62 Ca 0.14 0.03 -0.23 0.00 0.12 0.00 0.00 56.93 57.00 1xfq s PHE 62 Cb -0.22 0.12 -0.14 0.00 -0.57 0.00 0.00 43.02 42.20 1xfq s PHE 62 CO -0.04 -0.51 1.73 0.74 -0.10 0.00 0.00 175.22 177.04 1xfq h PHE 63 N 3.23 0.03 -1.66 0.36 0.04 -1.97 -3.46 116.94 113.51 1xfq h PHE 63 Ca -0.31 0.00 0.08 0.00 2.80 0.00 0.00 57.97 60.53 1xfq h PHE 63 Cb 1.20 -0.01 -0.25 0.00 2.20 0.00 0.00 35.95 39.08 1xfq h PHE 63 CO 0.45 0.03 0.32 0.21 -0.60 0.00 0.00 178.31 178.72 1xfq s LYS 64 N -6.14 0.49 -0.30 1.51 2.20 -1.26 -5.01 119.74 111.23 1xfq s LYS 64 Ca -0.13 0.77 -0.16 0.00 -0.36 0.00 0.00 55.97 56.09 1xfq s LYS 64 Cb 0.06 0.14 0.17 0.00 -1.51 0.00 0.00 37.83 36.69 1xfq s LYS 64 CO 0.66 -0.09 1.06 0.34 -0.36 0.00 0.00 175.35 176.97 1xfq s ASP 65 N 1.11 -0.45 -0.22 1.43 2.15 -1.26 -5.06 116.67 114.37 1xfq s ASP 65 Ca -0.06 0.63 0.16 0.00 0.43 0.00 0.00 52.55 53.71 1xfq s ASP 65 Cb -0.04 1.51 0.39 0.00 -0.30 0.00 0.00 42.92 44.48 1xfq s ASP 65 CO -0.13 -0.09 1.27 0.55 -0.17 0.00 0.00 175.17 176.60 1xfq n VAL 66 N 4.85 0.45 -2.33 1.11 3.14 -1.26 -5.08 118.33 119.20 1xfq n VAL 66 Ca -0.09 -1.54 -0.02 0.00 -2.96 0.00 0.00 64.34 59.73 1xfq n VAL 66 Cb 0.53 1.04 -0.02 0.00 -1.06 0.00 0.00 33.84 34.34 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 -0.74 -2.66 0.12 1.55 0.00 -1.26 -4.60 120.51 112.93 1xfq n ALA 67 Ca -0.07 1.10 0.19 0.00 0.00 0.00 0.00 53.44 54.66 1xfq n ALA 67 Cb 0.86 -2.46 0.76 0.00 0.00 0.00 0.00 19.45 18.61 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 3.87 0.00 0.00 0.00 0.11 -2.01 -1.77 132.00 132.20 1xfq h PRO 68 Ca -0.19 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.92 1xfq h PRO 68 Cb 0.43 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.54 1xfq h PRO 68 CO 0.00 0.00 -0.95 0.00 -0.21 0.00 0.00 178.00 176.84 1xfq s THR 70 N -3.23 2.23 0.00 0.00 -4.23 -0.67 -5.15 115.64 104.60 1xfq s THR 70 Ca 0.03 -1.74 -0.07 0.00 -1.18 0.00 0.00 61.69 58.72 1xfq s THR 70 Cb 0.13 -2.98 0.00 0.00 1.34 0.00 0.00 72.50 71.00 1xfq s THR 70 CO 0.78 0.00 0.14 1.51 -0.54 0.00 0.00 174.62 176.52 1xfq s ASP 71 N -3.88 0.01 -0.46 3.99 -4.77 -1.26 -4.84 116.67 105.47 1xfq s ASP 71 Ca 0.40 -0.18 -0.18 0.00 -3.30 0.00 0.00 52.55 49.28 1xfq s ASP 71 Cb 0.05 0.21 0.02 0.00 -1.09 0.00 0.00 42.92 42.11 1xfq s ASP 71 CO 0.22 -0.36 0.62 -0.24 0.70 0.00 0.00 175.17 176.10 1xfq n SER 72 N 1.50 -7.58 0.14 2.11 2.88 -1.26 -4.96 113.62 106.45 1xfq n SER 72 Ca -0.22 0.39 -0.14 0.00 -1.33 0.00 0.00 58.87 57.57 1xfq n SER 72 Cb 0.56 -4.84 -0.08 0.00 -0.75 0.00 0.00 64.21 59.10 1xfq n SER 72 CO 0.00 0.00 0.00 1.55 -1.23 0.00 0.00 175.04 175.36 1xfq h PRO 73 N 1.90 -0.33 0.00 -1.46 0.13 -1.93 -3.47 132.00 126.84 1xfq h PRO 73 Ca -0.09 0.02 0.00 0.00 -0.87 0.00 0.00 66.00 65.07 1xfq h PRO 73 Cb 1.06 0.07 0.00 0.00 0.13 0.00 0.00 31.00 32.27 1xfq h PRO 73 CO 0.21 -0.06 0.00 -0.85 -0.23 0.00 0.00 178.00 177.07 1xfq n GLU 74 N -5.14 0.00 -3.36 0.86 0.28 -1.26 -5.06 120.64 106.96 1xfq n GLU 74 Ca -0.09 0.00 -0.45 0.00 -0.16 0.00 0.00 57.16 56.45 1xfq n GLU 74 Cb 0.22 0.00 -0.05 0.00 1.43 0.00 0.00 31.44 33.05 1xfq n GLU 74 CO 0.00 0.00 0.00 -0.06 -0.16 0.00 0.00 177.13 176.91 1xfq s PHE 75 N -1.99 3.45 -0.26 -1.84 0.40 -1.26 -4.99 117.98 111.50 1xfq s PHE 75 Ca 0.00 -1.66 -0.04 0.00 -0.60 0.00 0.00 56.93 54.63 1xfq s PHE 75 Cb 0.00 -3.75 0.14 0.00 0.51 0.00 0.00 43.02 39.92 1xfq s PHE 75 CO 0.00 -1.00 0.49 -0.47 0.70 0.00 0.00 175.22 174.94 1xfq s TYR 76 N 1.01 -1.11 -0.52 0.36 6.14 -1.26 -5.00 117.35 116.98 1xfq s TYR 76 Ca 0.09 1.45 0.07 0.00 0.64 0.00 0.00 57.07 59.32 1xfq s TYR 76 Cb -0.22 0.35 0.25 0.00 0.42 0.00 0.00 41.96 42.75 1xfq s TYR 76 CO -0.02 -0.70 0.63 0.41 0.64 0.00 0.00 175.55 176.52 1xfq n GLY 77 N 5.40 3.87 3.63 8.97 0.00 -1.26 -4.81 105.19 120.99 1xfq n GLY 77 Ca -0.05 -2.20 -0.24 0.00 0.00 0.00 0.00 46.02 43.53 1xfq n GLY 77 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1xfq n LYS 78 N 1.15 -7.50 -0.19 1.61 4.01 -1.26 -4.80 118.16 111.17 1xfq n LYS 78 Ca 0.26 0.80 0.08 0.00 -0.51 0.00 0.00 58.31 58.93 1xfq n LYS 78 Cb 0.47 -5.82 0.37 0.00 -0.51 0.00 0.00 35.03 29.53 1xfq n LYS 78 CO 0.00 0.00 0.00 0.35 -1.11 0.00 0.00 177.40 176.64 1xfq h PHE 79 N -2.55 0.75 -0.69 2.13 3.04 -1.94 0.15 116.94 117.82 1xfq h PHE 79 Ca -0.57 0.02 0.02 0.00 3.98 0.00 0.00 57.97 61.41 1xfq h PHE 79 Cb 1.37 -0.24 -0.04 0.00 2.56 0.00 0.00 35.95 39.60 1xfq h PHE 79 CO 0.50 0.37 0.46 -0.22 -2.02 0.00 0.00 178.31 177.41 1xfq h LYS 80 N 0.72 0.87 0.14 1.11 3.64 -2.00 -0.81 116.57 120.24 1xfq h LYS 80 Ca 0.34 -0.05 -0.34 0.00 -1.27 0.00 0.00 60.65 59.33 1xfq h LYS 80 Cb 0.37 -0.20 -0.00 0.00 -0.41 0.00 0.00 32.23 31.99 1xfq h LYS 80 CO -0.12 0.58 -1.71 1.49 -2.27 0.00 0.00 179.45 177.41 1xfq h GLU 81 N 0.90 0.30 -0.71 1.90 4.81 -1.49 -3.07 114.58 117.21 1xfq h GLU 81 Ca 0.26 -0.52 0.07 0.00 -0.13 0.00 0.00 59.36 59.04 1xfq h GLU 81 Cb -0.03 0.19 -0.06 0.00 0.63 0.00 0.00 28.75 29.48 1xfq h GLU 81 CO -0.07 1.18 0.40 0.78 -0.73 0.00 0.00 179.01 180.58 1xfq h GLY 82 N 1.25 1.06 0.35 1.92 0.00 -0.34 0.16 103.07 107.47 1xfq h GLY 82 Ca -0.32 -0.28 -0.00 0.00 0.00 0.00 0.00 47.33 46.74 1xfq h GLY 82 CO 0.15 0.16 -0.01 -2.08 0.00 0.00 0.00 176.54 174.76 1xfq h VAL 83 N 0.72 1.43 -0.00 4.60 2.07 -1.29 -1.89 116.25 121.89 1xfq h VAL 83 Ca 0.32 -1.48 -0.19 0.00 0.82 0.00 0.00 66.70 66.18 1xfq h VAL 83 Cb 0.22 2.40 -0.01 0.00 -1.52 0.00 0.00 31.29 32.39 1xfq h VAL 83 CO -0.20 0.37 -0.85 0.00 0.02 0.00 0.00 177.57 176.92 1xfq h ALA 84 N 0.25 0.57 0.00 1.67 0.00 -1.40 -0.83 119.26 119.52 1xfq h ALA 84 Ca -0.00 -0.71 -0.04 0.00 0.00 0.00 0.00 54.91 54.15 1xfq h ALA 84 Cb 0.63 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 1xfq h ALA 84 CO 0.01 0.92 -0.20 0.77 0.00 0.00 0.00 179.25 180.74 1xfq h SER 85 N 0.09 0.00 -0.74 0.00 0.02 -0.82 -3.47 113.55 108.63 1xfq h SER 85 Ca -0.04 0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 60.88 1xfq h SER 85 Cb 1.46 0.00 0.00 0.00 0.14 0.00 0.00 62.40 64.01 1xfq h SER 85 CO 0.13 0.20 -0.05 0.61 -1.14 0.00 0.00 176.83 176.58 1xfq n GLY 86 N 0.28 0.51 2.70 -3.77 0.00 -0.32 -4.95 105.19 99.64 1xfq n GLY 86 Ca 0.01 -0.72 -0.07 0.00 0.00 0.00 0.00 46.02 45.23 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 1.43 -1.73 -4.56 1.61 0.23 -0.77 -5.04 115.26 106.41 1xfq n ASN 87 Ca -0.01 -2.50 -0.33 0.00 -0.53 0.00 0.00 54.58 51.22 1xfq n ASN 87 Cb 0.51 0.95 -0.04 0.00 -2.08 0.00 0.00 39.78 39.12 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 -3.18 3.31 -0.27 -4.53 0.20 -0.82 -4.85 118.68 108.54 1xfq s LEU 88 Ca 0.22 -1.15 -0.03 0.00 0.69 0.00 0.00 54.13 53.87 1xfq s LEU 88 Cb 0.40 -2.57 0.11 0.00 -0.43 0.00 0.00 46.19 43.70 1xfq s LEU 88 CO -0.08 -2.28 0.20 0.54 -0.29 0.00 0.00 176.35 174.44 1xfq s ASN 89 N 6.63 2.55 0.02 3.68 2.20 -1.25 0.49 114.94 129.25 1xfq s ASN 89 Ca 0.61 -0.94 -0.29 0.00 -0.94 0.00 0.00 52.86 51.30 1xfq s ASN 89 Cb -0.03 0.06 0.10 0.00 -2.00 0.00 0.00 41.25 39.37 1xfq s ASN 89 CO -0.02 -0.40 0.97 0.28 -2.94 0.00 0.00 177.10 174.99 1xfq s THR 90 N 2.23 0.00 -0.13 0.54 -1.32 0.51 -4.93 115.64 112.54 1xfq s THR 90 Ca 0.09 -0.19 -0.05 0.00 -1.21 0.00 0.00 61.69 60.32 1xfq s THR 90 Cb -0.15 -1.34 -0.04 0.00 -1.51 0.00 0.00 72.50 69.47 1xfq s THR 90 CO -0.32 0.00 0.05 0.00 -2.21 0.00 0.00 174.62 172.15 1xfq s MET 91 N -3.04 3.44 -0.12 7.08 0.23 -1.26 -0.48 119.30 125.15 1xfq s MET 91 Ca 0.08 -0.33 -0.06 0.00 -1.03 0.00 0.00 55.69 54.36 1xfq s MET 91 Cb -0.01 -3.02 0.05 0.00 -1.53 0.00 0.00 34.83 30.32 1xfq s MET 91 CO -0.05 0.56 0.27 0.12 -2.03 0.00 0.00 175.02 173.89 1xfq s PHE 92 N -0.46 -0.38 -0.12 3.16 5.36 -0.42 -4.97 117.98 120.15 1xfq s PHE 92 Ca 0.09 0.88 -0.14 0.00 -0.96 0.00 0.00 56.93 56.81 1xfq s PHE 92 Cb -0.12 0.05 -0.05 0.00 -0.34 0.00 0.00 43.02 42.57 1xfq s PHE 92 CO 0.02 -0.27 0.32 -1.83 -1.46 0.00 0.00 175.22 172.00 1xfq s GLU 93 N 1.54 4.14 -0.58 10.12 -1.05 -1.26 0.20 118.70 131.80 1xfq s GLU 93 Ca -0.07 0.18 -0.07 0.00 -0.15 0.00 0.00 54.97 54.86 1xfq s GLU 93 Cb -0.11 -3.37 0.15 0.00 -0.44 0.00 0.00 34.13 30.36 1xfq s GLU 93 CO -0.09 0.36 0.44 -0.47 0.95 0.00 0.00 175.26 176.44 1xfq s TYR 94 N 0.08 3.50 0.24 4.83 6.14 0.14 -4.95 117.35 127.33 1xfq s TYR 94 Ca 0.19 -2.26 -0.09 0.00 0.64 0.00 0.00 57.07 55.55 1xfq s TYR 94 Cb -0.14 -3.42 -0.07 0.00 0.42 0.00 0.00 41.96 38.75 1xfq s TYR 94 CO 0.06 -0.94 0.56 0.99 0.64 0.00 0.00 175.55 176.87 1xfq s THR 95 N 0.62 4.93 -0.31 4.34 2.01 -1.26 -2.96 115.64 123.01 1xfq s THR 95 Ca 0.12 0.45 -0.28 0.00 0.31 0.00 0.00 61.69 62.29 1xfq s THR 95 Cb -0.21 -3.63 -0.03 0.00 0.01 0.00 0.00 72.50 68.64 1xfq s THR 95 CO -0.03 -0.11 1.96 0.72 -0.69 0.00 0.00 174.62 176.46 1xfq s PHE 96 N -1.86 1.57 -0.39 4.92 -0.12 -1.26 -4.85 117.98 115.99 1xfq s PHE 96 Ca 0.47 0.64 0.10 0.00 -0.05 0.00 0.00 56.93 58.09 1xfq s PHE 96 Cb -0.11 -4.04 0.31 0.00 -0.63 0.00 0.00 43.02 38.54 1xfq s PHE 96 CO 0.22 -3.27 0.71 -3.47 -0.05 0.00 0.00 175.22 169.36 1xfq n ASP 97 N 11.02 0.04 0.00 1.98 2.03 -1.26 -5.02 116.55 125.35 1xfq n ASP 97 Ca 0.25 -3.00 0.00 0.00 0.52 0.00 0.00 54.79 52.57 1xfq n ASP 97 Cb 0.47 -0.20 0.00 0.00 -0.72 0.00 0.00 41.12 40.66 1xfq n ASP 97 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1xfq n TYR 98 N 0.75 0.00 1.25 -0.67 -0.00 -1.26 -4.95 117.16 112.28 1xfq n TYR 98 Ca 0.21 0.00 0.12 0.00 -0.00 0.00 0.00 57.90 58.23 1xfq n TYR 98 Cb 0.62 0.00 0.65 0.00 -0.00 0.00 0.00 39.34 40.61 1xfq n TYR 98 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.86 176.86 1xfq n GLN 99 N 0.00 0.44 -2.22 2.98 -0.00 -1.26 -4.79 117.38 112.53 1xfq n GLN 99 Ca 0.00 0.04 -0.41 0.00 -0.00 0.00 0.00 57.00 56.63 1xfq n GLN 99 Cb 0.00 -1.50 -0.03 0.00 -0.00 0.00 0.00 30.24 28.71 1xfq n GLN 99 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 177.06 178.47 1xfq s MET 100 N -2.46 4.40 0.79 2.61 1.75 -1.26 -5.03 119.30 120.11 1xfq s MET 100 Ca 0.26 2.07 -0.12 0.00 -1.25 0.00 0.00 55.69 56.65 1xfq s MET 100 Cb 0.17 -3.17 0.07 0.00 2.84 0.00 0.00 34.83 34.74 1xfq s MET 100 CO 0.36 -0.21 1.16 0.95 -0.65 0.00 0.00 175.02 176.63 1xfq s THR 101 N -0.17 2.15 -0.85 10.11 -4.23 -1.26 -4.64 115.64 116.75 1xfq s THR 101 Ca 0.55 0.02 -0.23 0.00 -1.18 0.00 0.00 61.69 60.85 1xfq s THR 101 Cb -0.37 -3.04 -0.18 0.00 1.34 0.00 0.00 72.50 70.25 1xfq s THR 101 CO 0.41 -0.06 2.23 -2.65 -0.54 0.00 0.00 174.62 174.01 1xfq n PRO 102 N -3.26 0.34 -3.54 3.99 -0.02 -1.26 -4.72 135.00 126.52 1xfq n PRO 102 Ca 0.08 -0.93 -0.29 0.00 -2.02 0.00 0.00 63.50 60.34 1xfq n PRO 102 Cb 0.61 -3.29 -0.14 0.00 -0.02 0.00 0.00 33.50 30.65 1xfq n PRO 102 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 1xfq s THR 103 N 12.95 0.02 -0.52 3.45 2.01 -1.26 -5.09 115.64 127.20 1xfq s THR 103 Ca 0.90 -0.96 -0.20 0.00 0.31 0.00 0.00 61.69 61.74 1xfq s THR 103 Cb -0.19 -1.04 0.06 0.00 0.01 0.00 0.00 72.50 71.34 1xfq s THR 103 CO 0.16 -0.77 0.67 -0.75 -0.69 0.00 0.00 174.62 173.24 1xfq s LYS 104 N 1.89 3.14 0.38 4.92 2.20 -1.26 -4.37 119.74 126.65 1xfq s LYS 104 Ca 0.11 -0.84 0.08 0.00 -0.36 0.00 0.00 55.97 54.95 1xfq s LYS 104 Cb -0.17 -4.10 -0.05 0.00 -1.51 0.00 0.00 37.83 31.99 1xfq s LYS 104 CO -0.30 -1.27 0.11 0.14 -0.36 0.00 0.00 175.35 173.67 1xfq s VAL 105 N 2.79 2.46 -0.01 4.02 -7.23 -1.16 -1.00 120.40 120.28 1xfq s VAL 105 Ca 0.17 -1.80 -0.06 0.00 -1.81 0.00 0.00 61.98 58.48 1xfq s VAL 105 Cb -0.19 -2.94 0.00 0.00 0.56 0.00 0.00 36.38 33.82 1xfq s VAL 105 CO 0.12 -0.08 0.12 -1.59 -0.31 0.00 0.00 175.10 173.37 1xfq s LYS 106 N -3.83 0.39 -0.04 4.82 -2.85 0.17 0.25 119.74 118.65 1xfq s LYS 106 Ca 0.38 -0.27 -0.04 0.00 -1.00 0.00 0.00 55.97 55.05 1xfq s LYS 106 Cb 0.02 0.16 -0.04 0.00 -2.06 0.00 0.00 37.83 35.92 1xfq s LYS 106 CO 0.21 -0.08 0.16 0.14 0.10 0.00 0.00 175.35 175.88 1xfq s VAL 107 N -1.02 5.37 -0.32 1.79 -7.23 0.13 -2.02 120.40 117.11 1xfq s VAL 107 Ca -0.11 -0.08 0.04 0.00 -1.81 0.00 0.00 61.98 60.02 1xfq s VAL 107 Cb -0.06 -3.45 0.09 0.00 0.56 0.00 0.00 36.38 33.51 1xfq s VAL 107 CO 0.01 0.42 0.00 -2.28 -0.31 0.00 0.00 175.10 172.94 1xfq s HIS 108 N -1.22 3.63 0.01 2.82 2.46 0.13 -1.30 115.29 121.81 1xfq s HIS 108 Ca 0.23 -2.81 -0.01 0.00 0.47 0.00 0.00 55.06 52.94 1xfq s HIS 108 Cb -0.12 -2.64 -0.04 0.00 -0.13 0.00 0.00 32.58 29.64 1xfq s HIS 108 CO 0.14 -0.93 0.12 -1.64 -2.47 0.00 0.00 174.74 169.96 1xfq s MET 109 N 0.96 3.17 -0.17 2.88 -1.94 0.37 -1.19 119.30 123.38 1xfq s MET 109 Ca 0.05 -0.46 -0.09 0.00 -1.71 0.00 0.00 55.69 53.49 1xfq s MET 109 Cb -0.19 -2.92 0.06 0.00 2.01 0.00 0.00 34.83 33.78 1xfq s MET 109 CO -0.07 0.64 0.40 -1.59 -0.01 0.00 0.00 175.02 174.39 1xfq s LYS 110 N -1.91 0.37 -0.26 2.03 -2.85 -1.02 -0.36 119.74 115.74 1xfq s LYS 110 Ca 0.25 0.79 -0.30 0.00 -1.00 0.00 0.00 55.97 55.71 1xfq s LYS 110 Cb -0.12 0.00 -0.07 0.00 -2.06 0.00 0.00 37.83 35.58 1xfq s LYS 110 CO 0.17 -0.17 2.22 1.17 0.10 0.00 0.00 175.35 178.83 1xfq n LYS 111 N 4.39 1.68 -1.61 1.78 4.81 0.18 0.69 118.16 130.08 1xfq n LYS 111 Ca -0.22 0.45 -0.52 0.00 -0.87 0.00 0.00 58.31 57.16 1xfq n LYS 111 Cb 0.54 -3.00 -0.06 0.00 0.02 0.00 0.00 35.03 32.54 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 11.15 -0.69 0.58 3.14 0.00 0.24 -4.80 120.51 130.12 1xfq n ALA 112 Ca 0.34 0.50 0.06 0.00 0.00 0.00 0.00 53.44 54.34 1xfq n ALA 112 Cb 0.38 -2.11 0.31 0.00 0.00 0.00 0.00 19.45 18.02 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 2.81 0.00 -0.03 0.00 7.99 -1.26 -1.30 117.00 125.21 1xfq n LEU 113 Ca 0.19 0.30 -0.16 0.00 -0.01 0.00 0.00 56.01 56.32 1xfq n LEU 113 Cb 0.20 -0.30 -0.08 0.00 -0.11 0.00 0.00 43.42 43.13 1xfq n LEU 113 CO 0.64 -0.18 0.36 0.77 -1.51 0.00 0.00 177.39 177.47 1xfq h SER 114 N 0.00 0.66 0.00 -1.43 4.64 -1.94 -3.50 113.55 111.98 1xfq h SER 114 Ca 0.00 -0.64 0.00 0.00 -0.47 0.00 0.00 61.79 60.68 1xfq h SER 114 Cb 0.12 -0.19 0.00 0.00 -0.31 0.00 0.00 62.40 62.02 1xfq h SER 114 CO 0.00 1.19 0.00 0.61 -0.87 0.00 0.00 176.83 177.76 1xfq n GLY 115 N 0.70 4.71 4.19 -0.77 0.00 -0.42 -5.04 105.19 108.56 1xfq n GLY 115 Ca -0.08 -0.98 -0.34 0.00 0.00 0.00 0.00 46.02 44.62 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 -0.63 -3.49 1.61 8.00 -1.26 -4.90 116.55 115.88 1xfq n ASP 116 Ca 0.00 -1.23 -0.14 0.00 0.71 0.00 0.00 54.79 54.13 1xfq n ASP 116 Cb 0.00 -1.90 -0.04 0.00 -0.02 0.00 0.00 41.12 39.16 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 -4.16 -0.55 -0.01 -2.24 1.04 -1.26 -1.38 113.70 105.14 1xfq s SER 117 Ca 0.13 0.21 0.01 0.00 0.48 0.00 0.00 55.95 56.78 1xfq s SER 117 Cb -0.07 0.55 0.01 0.00 0.10 0.00 0.00 66.02 66.61 1xfq s SER 117 CO 0.97 -0.81 -0.02 -0.31 0.98 0.00 0.00 173.24 174.04 1xfq s TYR 118 N -2.79 0.33 0.44 5.02 1.51 0.12 0.81 117.35 122.78 1xfq s TYR 118 Ca -0.03 -0.04 -0.02 0.00 -1.01 0.00 0.00 57.07 55.97 1xfq s TYR 118 Cb -0.01 -0.29 -0.02 0.00 -0.11 0.00 0.00 41.96 41.54 1xfq s TYR 118 CO -0.04 -0.05 0.68 -1.58 -1.11 0.00 0.00 175.55 173.44 1xfq s TRP 119 N 0.32 3.40 -0.31 2.71 0.52 0.22 -0.79 118.94 125.00 1xfq s TRP 119 Ca -0.03 0.45 -0.02 0.00 0.02 0.00 0.00 56.10 56.51 1xfq s TRP 119 Cb -0.06 -2.22 0.11 0.00 -1.15 0.00 0.00 33.47 30.15 1xfq s TRP 119 CO -0.01 -0.23 0.15 0.08 0.02 0.00 0.00 176.95 176.96 1xfq s VAL 120 N -2.57 0.16 -0.38 4.03 1.01 0.17 -2.43 120.40 120.39 1xfq s VAL 120 Ca 0.46 -1.12 -0.15 0.00 0.00 0.00 0.00 61.98 61.16 1xfq s VAL 120 Cb -0.10 -1.14 0.00 0.00 0.00 0.00 0.00 36.38 35.14 1xfq s VAL 120 CO 0.40 -0.79 0.35 -0.36 0.00 0.00 0.00 175.10 174.70 1xfq s PHE 121 N 1.74 3.21 0.10 5.22 0.40 -0.34 -1.63 117.98 126.68 1xfq s PHE 121 Ca 0.11 -0.30 0.06 0.00 -0.60 0.00 0.00 56.93 56.20 1xfq s PHE 121 Cb -0.18 -2.68 -0.04 0.00 0.51 0.00 0.00 43.02 40.63 1xfq s PHE 121 CO -0.26 -0.54 -0.05 0.14 0.70 0.00 0.00 175.22 175.22 1xfq s VAL 122 N 1.91 3.70 -0.14 -0.44 -7.23 0.10 0.19 120.40 118.50 1xfq s VAL 122 Ca 0.09 -1.14 -0.27 0.00 -1.81 0.00 0.00 61.98 58.85 1xfq s VAL 122 Cb -0.17 -2.75 0.07 0.00 0.56 0.00 0.00 36.38 34.08 1xfq s VAL 122 CO 0.12 0.11 0.66 -1.59 -0.31 0.00 0.00 175.10 174.09 1xfq s LYS 123 N -2.29 0.93 -0.54 4.82 -2.85 -0.85 -3.19 119.74 115.77 1xfq s LYS 123 Ca 0.24 0.53 -0.21 0.00 -1.00 0.00 0.00 55.97 55.53 1xfq s LYS 123 Cb -0.11 0.44 0.05 0.00 -2.06 0.00 0.00 37.83 36.15 1xfq s LYS 123 CO 0.16 -0.22 0.78 -0.98 0.10 0.00 0.00 175.35 175.19 1xfq s ARG 124 N -0.53 3.20 0.00 1.78 1.70 -1.26 -0.65 118.95 123.19 1xfq s ARG 124 Ca -0.06 -0.66 0.00 0.00 -0.47 0.00 0.00 55.73 54.54 1xfq s ARG 124 Cb -0.02 -4.10 0.00 0.00 -0.57 0.00 0.00 34.95 30.26 1xfq s ARG 124 CO 0.06 -1.39 0.00 1.55 -1.08 0.00 0.00 175.30 174.44