#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 2.53 -3.46 -1.18 0.00 -1.26 -4.67 120.51 112.47 1xfq n ALA 27 Ca 0.00 -0.52 -0.13 0.00 0.00 0.00 0.00 53.44 52.78 1xfq n ALA 27 Cb 0.00 -1.10 -0.09 0.00 0.00 0.00 0.00 19.45 18.27 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 -1.83 -0.61 0.00 0.00 2.19 -1.25 -4.02 117.98 112.47 1xfq s PHE 28 Ca 0.34 1.48 0.00 0.00 0.33 0.00 0.00 56.93 59.07 1xfq s PHE 28 Cb 0.18 0.21 0.00 0.00 -1.31 0.00 0.00 43.02 42.11 1xfq s PHE 28 CO 0.28 -0.29 0.00 0.41 1.83 0.00 0.00 175.22 177.45 1xfq n GLY 29 N 2.84 1.97 3.41 13.12 0.00 -1.26 -4.87 105.19 120.39 1xfq n GLY 29 Ca -0.14 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.44 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 -2.41 3.42 -0.02 4.61 0.00 -1.26 -0.59 121.76 125.51 1xfq s ALA 30 Ca 0.00 -2.01 0.08 0.00 0.00 0.00 0.00 51.96 50.03 1xfq s ALA 30 Cb 0.00 -3.41 -0.02 0.00 0.00 0.00 0.00 23.12 19.69 1xfq s ALA 30 CO 0.00 -2.14 -0.25 -1.50 0.00 0.00 0.00 175.76 171.87 1xfq s ILE 31 N 2.55 2.11 -0.14 0.00 -1.16 0.08 0.52 121.20 125.17 1xfq s ILE 31 Ca 0.12 -1.12 -0.01 0.00 -0.51 0.00 0.00 60.65 59.14 1xfq s ILE 31 Cb -0.22 -1.74 -0.01 0.00 0.61 0.00 0.00 42.46 41.10 1xfq s ILE 31 CO 0.09 0.56 -0.11 0.00 -2.81 0.00 0.00 174.94 172.67 1xfq s GLN 32 N -0.68 3.41 0.15 3.50 1.03 0.53 0.58 119.66 128.18 1xfq s GLN 32 Ca 0.10 -0.66 0.06 0.00 0.04 0.00 0.00 55.36 54.89 1xfq s GLN 32 Cb -0.10 -2.70 -0.04 0.00 0.03 0.00 0.00 33.01 30.20 1xfq s GLN 32 CO -0.01 0.17 -0.12 -0.48 -2.54 0.00 0.00 175.29 172.31 1xfq s LEU 33 N 0.49 2.49 0.35 2.60 0.05 -0.53 -2.04 118.68 122.09 1xfq s LEU 33 Ca -0.08 -0.94 -0.15 0.00 0.05 0.00 0.00 54.13 53.01 1xfq s LEU 33 Cb -0.15 -0.47 -0.09 0.00 -2.05 0.00 0.00 46.19 43.42 1xfq s LEU 33 CO 0.04 -0.24 0.77 1.51 -0.55 0.00 0.00 176.35 177.88 1xfq s ASP 34 N -2.93 6.74 -0.01 1.48 -4.77 -0.31 0.33 116.67 117.19 1xfq s ASP 34 Ca 0.15 1.30 0.00 0.00 -3.30 0.00 0.00 52.55 50.70 1xfq s ASP 34 Cb -0.01 -2.38 0.01 0.00 -1.09 0.00 0.00 42.92 39.45 1xfq s ASP 34 CO 0.03 -0.26 1.24 0.61 0.70 0.00 0.00 175.17 177.48 1xfq n GLY 35 N -0.58 2.17 0.00 2.12 0.00 -0.17 -2.73 105.19 106.00 1xfq n GLY 35 Ca 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.03 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 0.69 3.42 0.00 1.61 4.64 -1.26 -4.89 116.55 120.76 1xfq n ASP 36 Ca 0.01 0.00 0.00 0.00 -1.38 0.00 0.00 54.79 53.42 1xfq n ASP 36 Cb 0.52 0.33 0.00 0.00 -1.04 0.00 0.00 41.12 40.94 1xfq n ASP 36 CO 0.00 0.00 0.00 0.61 -0.82 0.00 0.00 177.20 176.99 1xfq n GLY 37 N 2.24 -0.86 3.34 0.27 0.00 -1.10 -5.05 105.19 104.02 1xfq n GLY 37 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 1xfq n GLY 37 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xfq s ASN 38 N -0.08 3.23 0.25 1.61 2.20 -1.26 -3.81 114.94 117.09 1xfq s ASN 38 Ca 0.00 -0.42 -0.30 0.00 -0.94 0.00 0.00 52.86 51.20 1xfq s ASN 38 Cb 0.00 -0.50 -0.09 0.00 -2.00 0.00 0.00 41.25 38.66 1xfq s ASN 38 CO 0.00 0.31 1.07 -0.63 -2.94 0.00 0.00 177.10 174.92 1xfq s ILE 39 N -0.57 3.66 -0.15 0.54 -1.09 -0.99 -1.17 121.20 121.43 1xfq s ILE 39 Ca 0.09 1.62 -0.10 0.00 -2.23 0.00 0.00 60.65 60.03 1xfq s ILE 39 Cb -0.11 -4.03 -0.07 0.00 -1.58 0.00 0.00 42.46 36.68 1xfq s ILE 39 CO -0.00 0.37 -0.23 -0.11 -1.23 0.00 0.00 174.94 173.73 1xfq n LEU 40 N 1.46 1.40 -3.68 2.97 7.94 -0.87 -3.66 117.00 122.56 1xfq n LEU 40 Ca -0.01 0.24 -0.14 0.00 -1.11 0.00 0.00 56.01 54.99 1xfq n LEU 40 Cb 0.45 -0.56 -0.08 0.00 0.53 0.00 0.00 43.42 43.76 1xfq n LEU 40 CO 0.53 0.12 0.19 -1.58 -1.11 0.00 0.00 177.39 175.54 1xfq s GLN 41 N -2.42 0.71 -0.16 1.96 2.00 -0.96 -4.65 119.66 116.15 1xfq s GLN 41 Ca -0.23 0.34 0.01 0.00 -2.00 0.00 0.00 55.36 53.47 1xfq s GLN 41 Cb 0.08 0.33 0.00 0.00 0.80 0.00 0.00 33.01 34.22 1xfq s GLN 41 CO 0.31 -0.16 -0.17 -0.47 -0.50 0.00 0.00 175.29 174.29 1xfq s TYR 42 N -0.51 2.75 -0.78 1.67 6.14 -1.26 -0.35 117.35 125.01 1xfq s TYR 42 Ca -0.06 -1.21 -0.23 0.00 0.64 0.00 0.00 57.07 56.21 1xfq s TYR 42 Cb -0.03 -1.88 0.07 0.00 0.42 0.00 0.00 41.96 40.54 1xfq s TYR 42 CO 0.04 -0.57 1.13 -0.80 0.64 0.00 0.00 175.55 175.99 1xfq s ASN 43 N 0.91 6.30 0.00 4.32 0.01 0.19 -3.69 114.94 122.98 1xfq s ASN 43 Ca -0.04 -1.14 0.00 0.00 -0.71 0.00 0.00 52.86 50.97 1xfq s ASN 43 Cb -0.15 -2.47 0.00 0.00 0.41 0.00 0.00 41.25 39.04 1xfq s ASN 43 CO -0.03 -1.46 0.00 0.00 -1.51 0.00 0.00 177.10 174.10 1xfq n ALA 44 N 8.01 0.00 -2.51 0.60 0.00 -1.26 -3.76 120.51 121.60 1xfq n ALA 44 Ca 0.08 0.00 -0.40 0.00 0.00 0.00 0.00 53.44 53.13 1xfq n ALA 44 Cb 0.48 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.89 1xfq n ALA 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1xfq s ALA 45 N 0.00 2.60 -0.29 0.00 0.00 -1.24 -4.56 121.76 118.27 1xfq s ALA 45 Ca 0.00 -2.15 0.19 0.00 0.00 0.00 0.00 51.96 50.00 1xfq s ALA 45 Cb 0.00 -4.52 0.47 0.00 0.00 0.00 0.00 23.12 19.07 1xfq s ALA 45 CO 0.00 -3.74 1.27 -0.85 0.00 0.00 0.00 175.76 172.44 1xfq n GLU 46 N 8.90 1.58 0.00 0.00 0.28 -1.26 -5.01 120.64 125.12 1xfq n GLU 46 Ca 0.33 -2.66 0.00 0.00 -0.16 0.00 0.00 57.16 54.67 1xfq n GLU 46 Cb 0.51 -0.85 0.00 0.00 1.43 0.00 0.00 31.44 32.53 1xfq n GLU 46 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1xfq n GLY 47 N -0.93 -0.85 3.57 -1.84 0.00 -1.26 -5.09 105.19 98.79 1xfq n GLY 47 Ca -0.02 0.81 -0.40 0.00 0.00 0.00 0.00 46.02 46.41 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 0.00 6.43 -0.21 1.61 1.01 -1.26 -4.70 116.67 119.55 1xfq s ASP 48 Ca 0.00 -1.66 0.14 0.00 0.71 0.00 0.00 52.55 51.74 1xfq s ASP 48 Cb 0.00 -2.57 0.47 0.00 1.01 0.00 0.00 42.92 41.83 1xfq s ASP 48 CO 0.00 -1.57 1.38 2.30 0.21 0.00 0.00 175.17 177.48 1xfq n ILE 49 N 6.87 2.30 -4.13 0.77 -5.35 -1.26 -4.99 119.36 113.57 1xfq n ILE 49 Ca 0.38 -2.32 -0.11 0.00 -0.27 0.00 0.00 62.75 60.44 1xfq n ILE 49 Cb 0.49 -0.27 -0.10 0.00 -1.74 0.00 0.00 39.64 38.01 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 -3.00 0.58 -0.53 7.28 2.01 -1.26 -5.06 115.64 115.66 1xfq s THR 50 Ca 0.41 -1.68 0.03 0.00 0.31 0.00 0.00 61.69 60.76 1xfq s THR 50 Cb 0.35 -1.35 0.42 0.00 0.01 0.00 0.00 72.50 71.93 1xfq s THR 50 CO 0.04 -0.76 1.47 0.61 -0.69 0.00 0.00 174.62 175.29 1xfq n GLY 51 N 0.40 5.98 3.93 4.40 0.00 -1.26 -5.05 105.19 113.60 1xfq n GLY 51 Ca -0.15 -2.61 -0.27 0.00 0.00 0.00 0.00 46.02 42.98 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 -3.72 1.67 -0.43 1.61 0.52 -1.26 -5.03 118.95 112.31 1xfq s ARG 52 Ca 0.52 -0.36 -0.24 0.00 -0.52 0.00 0.00 55.73 55.14 1xfq s ARG 52 Cb 0.43 -2.07 0.02 0.00 0.52 0.00 0.00 34.95 33.85 1xfq s ARG 52 CO -0.16 -1.64 0.81 0.34 0.02 0.00 0.00 175.30 174.68 1xfq s ASP 53 N -4.66 6.47 0.00 0.23 -1.08 -1.26 -4.94 116.67 111.43 1xfq s ASP 53 Ca 0.65 0.06 0.00 0.00 -0.52 0.00 0.00 52.55 52.74 1xfq s ASP 53 Cb -0.08 -2.40 0.00 0.00 -1.46 0.00 0.00 42.92 38.98 1xfq s ASP 53 CO 0.48 -0.89 0.37 -2.65 0.52 0.00 0.00 175.17 172.99 1xfq n PRO 54 N 6.73 0.73 -1.20 4.34 -0.02 -1.26 -3.57 135.00 140.75 1xfq n PRO 54 Ca 0.03 0.00 -0.25 0.00 -2.02 0.00 0.00 63.50 61.26 1xfq n PRO 54 Cb 0.48 -1.36 0.15 0.00 -0.02 0.00 0.00 33.50 32.75 1xfq n PRO 54 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 1xfq n LYS 55 N 0.13 2.28 -0.12 -0.52 5.02 -1.26 -4.37 118.16 119.32 1xfq n LYS 55 Ca 0.00 -2.92 -0.26 0.00 -2.02 0.00 0.00 58.31 53.11 1xfq n LYS 55 Cb 0.18 -2.15 -0.11 0.00 -0.02 0.00 0.00 35.03 32.94 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 -1.01 0.60 -4.54 1.97 -0.06 -1.23 -5.03 117.38 108.08 1xfq n GLN 56 Ca 0.58 0.35 -0.25 0.00 -2.00 0.00 0.00 57.00 55.68 1xfq n GLN 56 Cb 1.41 -1.58 -0.10 0.00 -4.06 0.00 0.00 30.24 25.90 1xfq n GLN 56 CO 0.00 0.00 0.00 0.14 -0.20 0.00 0.00 177.06 177.00 1xfq s VAL 57 N -2.47 1.47 0.30 1.69 -7.23 -1.26 -5.10 120.40 107.80 1xfq s VAL 57 Ca -0.35 -2.00 0.00 0.00 -1.81 0.00 0.00 61.98 57.82 1xfq s VAL 57 Cb 0.11 -2.82 0.00 0.00 0.56 0.00 0.00 36.38 34.23 1xfq s VAL 57 CO 0.55 0.00 0.00 2.30 -0.31 0.00 0.00 175.10 177.64 1xfq n ILE 58 N -0.84 -0.18 -3.62 -0.62 -5.35 -1.26 -4.85 119.36 102.64 1xfq n ILE 58 Ca -0.04 0.36 -0.24 0.00 -0.27 0.00 0.00 62.75 62.55 1xfq n ILE 58 Cb 0.67 -0.63 0.08 0.00 -1.74 0.00 0.00 39.64 38.02 1xfq n ILE 58 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1xfq n GLY 59 N -3.43 -0.55 3.26 3.28 0.00 -1.24 -4.93 105.19 101.58 1xfq n GLY 59 Ca -0.03 0.25 -0.42 0.00 0.00 0.00 0.00 46.02 45.83 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 -6.34 2.63 -0.44 1.61 2.47 -1.25 -4.96 119.74 113.44 1xfq s LYS 60 Ca 0.60 -1.63 -0.19 0.00 -1.56 0.00 0.00 55.97 53.19 1xfq s LYS 60 Cb -0.27 -3.95 0.03 0.00 -1.46 0.00 0.00 37.83 32.19 1xfq s LYS 60 CO 0.74 -1.12 0.55 -0.80 0.16 0.00 0.00 175.35 174.87 1xfq s ASN 61 N 2.61 6.25 -0.74 1.43 0.02 -1.26 -2.34 114.94 120.91 1xfq s ASN 61 Ca 0.04 -0.60 -0.20 0.00 -1.02 0.00 0.00 52.86 51.08 1xfq s ASN 61 Cb -0.26 -2.27 0.10 0.00 0.02 0.00 0.00 41.25 38.84 1xfq s ASN 61 CO 0.01 -0.71 0.95 0.12 0.02 0.00 0.00 177.10 177.49 1xfq s PHE 62 N 2.48 2.91 0.56 2.20 2.19 -1.25 -5.02 117.98 122.06 1xfq s PHE 62 Ca 0.16 -0.95 -0.15 0.00 0.33 0.00 0.00 56.93 56.32 1xfq s PHE 62 Cb -0.16 -4.22 -0.06 0.00 -1.31 0.00 0.00 43.02 37.27 1xfq s PHE 62 CO 0.15 -1.50 1.02 -0.59 1.83 0.00 0.00 175.22 176.12 1xfq s PHE 63 N 3.22 3.32 -1.20 10.12 -0.12 -1.26 -4.93 117.98 127.13 1xfq s PHE 63 Ca 0.23 1.46 -0.19 0.00 -0.05 0.00 0.00 56.93 58.38 1xfq s PHE 63 Cb -0.14 -2.85 -0.03 0.00 -0.63 0.00 0.00 43.02 39.37 1xfq s PHE 63 CO 0.02 -0.67 1.98 0.36 -0.05 0.00 0.00 175.22 176.86 1xfq n LYS 64 N -1.92 2.38 -0.06 1.99 2.85 -1.26 -4.60 118.16 117.54 1xfq n LYS 64 Ca 0.07 -2.56 0.09 0.00 -1.05 0.00 0.00 58.31 54.86 1xfq n LYS 64 Cb 0.54 -3.33 0.38 0.00 -0.65 0.00 0.00 35.03 31.97 1xfq n LYS 64 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 177.40 173.88 1xfq n ASP 65 N 8.53 1.06 -3.13 -5.58 -0.08 -1.26 -4.93 116.55 111.16 1xfq n ASP 65 Ca 0.49 -1.67 -0.04 0.00 -1.51 0.00 0.00 54.79 52.06 1xfq n ASP 65 Cb 0.43 -0.08 0.01 0.00 2.34 0.00 0.00 41.12 43.82 1xfq n ASP 65 CO 0.00 0.00 0.00 0.52 0.12 0.00 0.00 177.20 177.84 1xfq n VAL 66 N -0.05 -9.70 -3.43 5.18 0.31 -1.26 -5.02 118.33 104.36 1xfq n VAL 66 Ca 0.14 -0.46 -0.28 0.00 -0.01 0.00 0.00 64.34 63.73 1xfq n VAL 66 Cb 0.22 -6.68 -0.11 0.00 -0.91 0.00 0.00 33.84 26.36 1xfq n VAL 66 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1xfq s ALA 67 N -3.08 1.24 -2.25 3.52 0.00 -1.26 -4.96 121.76 114.97 1xfq s ALA 67 Ca 0.09 -2.23 0.22 0.00 0.00 0.00 0.00 51.96 50.04 1xfq s ALA 67 Cb -0.01 -1.60 0.91 0.00 0.00 0.00 0.00 23.12 22.41 1xfq s ALA 67 CO 0.76 -2.03 1.64 -0.35 0.00 0.00 0.00 175.76 175.78 1xfq n PRO 68 N 3.32 1.55 -3.73 0.00 -0.04 -1.26 -4.59 135.00 130.25 1xfq n PRO 68 Ca 0.22 -0.83 -0.35 0.00 -0.04 0.00 0.00 63.50 62.51 1xfq n PRO 68 Cb 0.43 -1.39 -0.09 0.00 -0.04 0.00 0.00 33.50 32.41 1xfq n PRO 68 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1xfq n THR 70 N 2.96 1.51 -1.08 0.00 -1.04 -1.26 -4.91 114.28 110.46 1xfq n THR 70 Ca 0.13 -4.73 -0.03 0.00 -2.04 0.00 0.00 64.05 57.38 1xfq n THR 70 Cb 0.37 -0.65 -0.01 0.00 -1.82 0.00 0.00 70.33 68.22 1xfq n THR 70 CO 0.00 0.00 0.00 0.47 -0.64 0.00 0.00 175.07 174.90 1xfq n ASP 71 N -0.07 -5.20 -3.19 8.00 9.92 -1.26 -4.89 116.55 119.86 1xfq n ASP 71 Ca 0.27 0.07 -0.16 0.00 -0.53 0.00 0.00 54.79 54.44 1xfq n ASP 71 Cb 0.60 -2.95 -0.06 0.00 -0.64 0.00 0.00 41.12 38.07 1xfq n ASP 71 CO 0.00 0.00 0.00 -0.55 0.13 0.00 0.00 177.20 176.78 1xfq s SER 72 N -2.15 0.36 0.08 -2.24 0.15 -1.26 -5.00 113.70 103.65 1xfq s SER 72 Ca 0.00 -2.10 -0.28 0.00 0.70 0.00 0.00 55.95 54.27 1xfq s SER 72 Cb 0.00 0.68 -0.16 0.00 -1.71 0.00 0.00 66.02 64.83 1xfq s SER 72 CO 0.00 -0.16 1.67 -0.65 1.20 0.00 0.00 173.24 175.30 1xfq h PRO 73 N 5.97 -0.48 -5.31 5.44 0.11 -1.91 -3.37 132.00 132.45 1xfq h PRO 73 Ca 0.13 0.03 -0.62 0.00 0.11 0.00 0.00 66.00 65.65 1xfq h PRO 73 Cb 1.03 0.11 -0.13 0.00 0.11 0.00 0.00 31.00 32.12 1xfq h PRO 73 CO 0.20 -0.32 -0.08 -1.21 -0.21 0.00 0.00 178.00 176.38 1xfq s GLU 74 N -6.11 4.07 -0.11 1.05 2.02 -1.26 -5.03 118.70 113.33 1xfq s GLU 74 Ca -0.16 0.25 -0.29 0.00 0.02 0.00 0.00 54.97 54.79 1xfq s GLU 74 Cb 0.05 -3.64 -0.05 0.00 0.10 0.00 0.00 34.13 30.59 1xfq s GLU 74 CO 0.64 -0.31 1.75 -0.06 0.02 0.00 0.00 175.26 177.30 1xfq s PHE 75 N 2.18 1.82 0.00 1.61 0.08 -1.26 -4.78 117.98 117.62 1xfq s PHE 75 Ca 0.20 0.23 0.00 0.00 0.12 0.00 0.00 56.93 57.47 1xfq s PHE 75 Cb -0.16 -3.99 0.00 0.00 -0.57 0.00 0.00 43.02 38.30 1xfq s PHE 75 CO 0.09 -3.88 0.00 0.66 -0.10 0.00 0.00 175.22 171.99 1xfq n TYR 76 N 8.09 0.00 -3.67 0.36 4.01 -1.26 -1.11 117.16 123.58 1xfq n TYR 76 Ca 0.19 0.00 -0.27 0.00 -0.16 0.00 0.00 57.90 57.66 1xfq n TYR 76 Cb 0.43 0.00 -0.10 0.00 -0.31 0.00 0.00 39.34 39.36 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 4.18 2.65 2.72 0.00 -1.26 -4.75 105.19 108.73 1xfq n GLY 77 Ca 0.00 -2.56 -0.21 0.00 0.00 0.00 0.00 46.02 43.26 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 1.57 -3.03 -0.25 1.61 5.02 -1.15 -4.81 118.16 117.13 1xfq n LYS 78 Ca 0.24 0.93 0.27 0.00 -2.02 0.00 0.00 58.31 57.73 1xfq n LYS 78 Cb 0.39 -5.63 0.65 0.00 -0.02 0.00 0.00 35.03 30.42 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 -0.61 0.23 -0.16 2.13 3.04 -1.41 0.49 116.94 120.65 1xfq h PHE 79 Ca -0.49 0.01 -0.13 0.00 3.98 0.00 0.00 57.97 61.34 1xfq h PHE 79 Cb 1.35 -0.07 -0.01 0.00 2.56 0.00 0.00 35.95 39.78 1xfq h PHE 79 CO 0.52 0.04 -0.45 -0.22 -2.02 0.00 0.00 178.31 176.18 1xfq h LYS 80 N 0.15 0.39 0.03 1.11 3.11 -1.90 -2.12 116.57 117.34 1xfq h LYS 80 Ca 0.50 -0.20 -0.26 0.00 -2.81 0.00 0.00 60.65 57.87 1xfq h LYS 80 Cb 1.68 0.01 -0.03 0.00 -1.00 0.00 0.00 32.23 32.89 1xfq h LYS 80 CO -0.10 0.76 -1.35 1.49 -2.81 0.00 0.00 179.45 177.45 1xfq h GLU 81 N 0.32 0.06 -0.92 1.90 4.81 -0.80 -3.34 114.58 116.60 1xfq h GLU 81 Ca 0.02 -0.11 0.12 0.00 -0.13 0.00 0.00 59.36 59.26 1xfq h GLU 81 Cb 0.92 0.04 -0.08 0.00 0.63 0.00 0.00 28.75 30.25 1xfq h GLU 81 CO 0.08 0.87 0.55 0.78 -0.73 0.00 0.00 179.01 180.56 1xfq h GLY 82 N 2.82 1.49 0.74 1.92 0.00 0.25 0.51 103.07 110.81 1xfq h GLY 82 Ca -0.15 -0.36 -0.01 0.00 0.00 0.00 0.00 47.33 46.80 1xfq h GLY 82 CO 0.12 0.12 -0.13 -2.08 0.00 0.00 0.00 176.54 174.58 1xfq h VAL 83 N 0.87 0.79 0.00 4.60 2.07 -1.51 -2.78 116.25 120.29 1xfq h VAL 83 Ca 0.46 -0.49 -0.19 0.00 0.82 0.00 0.00 66.70 67.30 1xfq h VAL 83 Cb 0.48 1.06 -0.03 0.00 -1.52 0.00 0.00 31.29 31.27 1xfq h VAL 83 CO -0.27 0.10 -1.12 0.00 0.02 0.00 0.00 177.57 176.30 1xfq h ALA 84 N 0.04 0.59 0.00 1.67 0.00 -1.57 -2.86 119.26 117.13 1xfq h ALA 84 Ca -0.04 -0.90 -0.05 0.00 0.00 0.00 0.00 54.91 53.93 1xfq h ALA 84 Cb 0.44 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.32 1xfq h ALA 84 CO 0.06 1.09 -0.24 1.03 0.00 0.00 0.00 179.25 181.19 1xfq h SER 85 N 0.00 0.00 -0.16 0.00 0.87 -0.10 -3.47 113.55 110.69 1xfq h SER 85 Ca -0.10 0.00 -0.02 0.00 -1.23 0.00 0.00 61.79 60.44 1xfq h SER 85 Cb 1.68 0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 63.64 1xfq h SER 85 CO 0.08 0.24 -0.03 0.61 -0.53 0.00 0.00 176.83 177.20 1xfq n GLY 86 N -0.53 0.33 2.69 5.77 0.00 -1.06 -4.94 105.19 107.45 1xfq n GLY 86 Ca -0.02 -0.85 -0.07 0.00 0.00 0.00 0.00 46.02 45.09 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 1.77 -1.38 -4.55 1.61 0.23 -1.17 -5.05 115.26 106.72 1xfq n ASN 87 Ca -0.01 -2.45 -0.36 0.00 -0.53 0.00 0.00 54.58 51.22 1xfq n ASN 87 Cb 0.48 0.76 -0.03 0.00 -2.08 0.00 0.00 39.78 38.92 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 -0.65 4.04 -3.47 -4.53 0.00 -1.14 -4.79 117.00 106.47 1xfq n LEU 88 Ca -0.03 -3.55 -0.22 0.00 0.00 0.00 0.00 56.01 52.21 1xfq n LEU 88 Cb 0.85 -1.74 -0.12 0.00 0.00 0.00 0.00 43.42 42.41 1xfq n LEU 88 CO -0.04 -0.82 -0.24 0.54 0.00 0.00 0.00 177.39 176.83 1xfq s ASN 89 N 5.32 2.38 -0.03 1.96 4.22 -1.26 0.05 114.94 127.59 1xfq s ASN 89 Ca 0.61 -0.91 -0.11 0.00 -2.14 0.00 0.00 52.86 50.31 1xfq s ASN 89 Cb 0.02 0.15 0.02 0.00 1.28 0.00 0.00 41.25 42.72 1xfq s ASN 89 CO 0.11 -0.40 0.24 -0.89 -2.04 0.00 0.00 177.10 174.11 1xfq s THR 90 N 2.25 0.05 -0.28 0.54 2.01 -0.26 -4.94 115.64 115.02 1xfq s THR 90 Ca 0.09 -0.45 -0.06 0.00 0.31 0.00 0.00 61.69 61.58 1xfq s THR 90 Cb -0.15 -0.50 0.01 0.00 0.01 0.00 0.00 72.50 71.87 1xfq s THR 90 CO -0.32 -0.25 0.05 0.00 -0.69 0.00 0.00 174.62 173.42 1xfq s MET 91 N -1.03 3.11 -0.06 4.92 0.23 -1.24 -0.14 119.30 125.08 1xfq s MET 91 Ca -0.11 -0.83 0.01 0.00 -1.03 0.00 0.00 55.69 53.73 1xfq s MET 91 Cb -0.05 -3.29 0.02 0.00 -1.53 0.00 0.00 34.83 29.97 1xfq s MET 91 CO 0.02 -0.40 -0.07 0.12 -2.03 0.00 0.00 175.02 172.67 1xfq s PHE 92 N 1.48 1.05 -0.17 3.16 5.36 0.53 -4.93 117.98 124.47 1xfq s PHE 92 Ca 0.03 -0.38 -0.13 0.00 -0.96 0.00 0.00 56.93 55.49 1xfq s PHE 92 Cb -0.17 -0.88 -0.05 0.00 -0.34 0.00 0.00 43.02 41.58 1xfq s PHE 92 CO 0.01 -0.28 0.25 -1.83 -1.46 0.00 0.00 175.22 171.91 1xfq s GLU 93 N 1.10 4.20 -0.22 10.12 -1.05 -1.26 0.07 118.70 131.66 1xfq s GLU 93 Ca -0.07 0.01 0.01 0.00 -0.15 0.00 0.00 54.97 54.77 1xfq s GLU 93 Cb -0.14 -3.41 0.04 0.00 -0.44 0.00 0.00 34.13 30.17 1xfq s GLU 93 CO -0.01 0.28 -0.14 -0.47 0.95 0.00 0.00 175.26 175.87 1xfq s TYR 94 N 0.36 3.02 -0.00 4.83 6.14 0.49 -4.98 117.35 127.20 1xfq s TYR 94 Ca 0.14 -1.88 -0.18 0.00 0.64 0.00 0.00 57.07 55.80 1xfq s TYR 94 Cb -0.12 -1.95 -0.06 0.00 0.42 0.00 0.00 41.96 40.25 1xfq s TYR 94 CO 0.03 -0.82 0.51 0.99 0.64 0.00 0.00 175.55 176.89 1xfq s THR 95 N 1.23 4.95 -0.62 4.34 2.01 -1.26 -2.65 115.64 123.64 1xfq s THR 95 Ca -0.01 1.06 -0.10 0.00 0.31 0.00 0.00 61.69 62.95 1xfq s THR 95 Cb -0.16 -3.83 0.16 0.00 0.01 0.00 0.00 72.50 68.67 1xfq s THR 95 CO -0.08 0.49 0.51 -0.36 -0.69 0.00 0.00 174.62 174.48 1xfq s PHE 96 N -0.56 3.50 -0.35 4.92 0.08 -1.26 -4.91 117.98 119.41 1xfq s PHE 96 Ca 0.27 -2.03 0.04 0.00 0.12 0.00 0.00 56.93 55.34 1xfq s PHE 96 Cb -0.17 -3.56 0.50 0.00 -0.57 0.00 0.00 43.02 39.21 1xfq s PHE 96 CO 0.15 -0.96 1.60 -0.40 -0.10 0.00 0.00 175.22 175.51 1xfq n ASP 97 N 4.37 3.71 -1.30 1.36 5.68 -1.26 -4.86 116.55 124.24 1xfq n ASP 97 Ca 0.01 -3.05 0.00 0.00 -0.50 0.00 0.00 54.79 51.25 1xfq n ASP 97 Cb 0.42 -0.72 0.00 0.00 -1.14 0.00 0.00 41.12 39.68 1xfq n ASP 97 CO 0.00 0.00 0.00 -1.22 -1.33 0.00 0.00 177.20 174.65 1xfq n TYR 98 N -0.45 -1.92 -0.09 2.11 4.01 -1.26 -5.09 117.16 114.47 1xfq n TYR 98 Ca 0.38 0.00 -0.11 0.00 -0.16 0.00 0.00 57.90 58.01 1xfq n TYR 98 Cb 1.26 0.00 -0.04 0.00 -0.31 0.00 0.00 39.34 40.25 1xfq n TYR 98 CO 0.00 0.00 0.00 0.94 -0.46 0.00 0.00 176.86 177.34 1xfq n GLN 99 N -0.64 0.52 -1.03 -0.72 0.00 -1.26 -4.58 117.38 109.67 1xfq n GLN 99 Ca 0.00 0.31 -0.22 0.00 -0.00 0.00 0.00 57.00 57.09 1xfq n GLN 99 Cb 0.00 -1.52 0.11 0.00 0.00 0.00 0.00 30.24 28.84 1xfq n GLN 99 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.06 175.73 1xfq n MET 100 N -4.47 2.10 -3.58 3.69 2.81 -1.26 -4.94 117.12 111.47 1xfq n MET 100 Ca -0.18 -2.44 -0.20 0.00 -1.81 0.00 0.00 57.70 53.07 1xfq n MET 100 Cb 0.51 -1.96 -0.01 0.00 -0.71 0.00 0.00 33.22 31.05 1xfq n MET 100 CO 0.00 0.00 0.00 0.95 1.51 0.00 0.00 175.97 178.43 1xfq s THR 101 N -3.01 4.03 0.34 2.03 -4.23 -1.26 -5.13 115.64 108.42 1xfq s THR 101 Ca 0.47 -1.08 -0.06 0.00 -1.18 0.00 0.00 61.69 59.84 1xfq s THR 101 Cb 0.39 -3.39 0.08 0.00 1.34 0.00 0.00 72.50 70.92 1xfq s THR 101 CO 0.05 -0.17 0.33 -2.65 -0.54 0.00 0.00 174.62 171.64 1xfq n PRO 102 N -1.56 -1.39 -2.34 3.99 -0.02 -1.26 -5.02 135.00 127.40 1xfq n PRO 102 Ca -0.01 -0.52 -0.28 0.00 -2.02 0.00 0.00 63.50 60.66 1xfq n PRO 102 Cb 0.58 -0.46 0.01 0.00 -0.02 0.00 0.00 33.50 33.62 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 -1.63 4.48 -0.23 3.45 -4.23 -1.26 -4.57 115.64 111.65 1xfq s THR 103 Ca 0.21 0.35 -0.29 0.00 -1.18 0.00 0.00 61.69 60.78 1xfq s THR 103 Cb -0.02 -3.75 -0.04 0.00 1.34 0.00 0.00 72.50 70.04 1xfq s THR 103 CO 0.16 -0.82 1.93 -0.75 -0.54 0.00 0.00 174.62 174.60 1xfq s LYS 104 N -4.95 3.44 0.29 3.99 2.20 -1.26 -4.71 119.74 118.73 1xfq s LYS 104 Ca 0.51 1.82 0.10 0.00 -0.36 0.00 0.00 55.97 58.05 1xfq s LYS 104 Cb -0.11 -4.23 -0.05 0.00 -1.51 0.00 0.00 37.83 31.94 1xfq s LYS 104 CO 0.48 -1.74 -0.08 0.14 -0.36 0.00 0.00 175.35 173.79 1xfq s VAL 105 N 6.81 2.92 -0.12 4.02 -7.23 -1.09 -1.45 120.40 124.26 1xfq s VAL 105 Ca 0.87 -2.12 0.01 0.00 -1.81 0.00 0.00 61.98 58.93 1xfq s VAL 105 Cb -0.29 -2.63 0.02 0.00 0.56 0.00 0.00 36.38 34.04 1xfq s VAL 105 CO 0.34 -0.35 -0.15 -0.75 -0.31 0.00 0.00 175.10 173.88 1xfq s LYS 106 N -3.62 2.24 -0.28 4.82 2.20 0.10 -0.38 119.74 124.83 1xfq s LYS 106 Ca 0.31 -0.56 -0.10 0.00 -0.36 0.00 0.00 55.97 55.26 1xfq s LYS 106 Cb -0.05 -1.95 -0.04 0.00 -1.51 0.00 0.00 37.83 34.29 1xfq s LYS 106 CO 0.18 -0.11 0.16 0.08 -0.36 0.00 0.00 175.35 175.30 1xfq s VAL 107 N 1.12 5.03 -0.42 4.02 1.01 0.11 -0.51 120.40 130.75 1xfq s VAL 107 Ca -0.04 0.03 -0.09 0.00 0.00 0.00 0.00 61.98 61.88 1xfq s VAL 107 Cb -0.14 -3.41 0.08 0.00 0.00 0.00 0.00 36.38 32.91 1xfq s VAL 107 CO -0.04 0.24 0.27 -2.28 0.00 0.00 0.00 175.10 173.29 1xfq s HIS 108 N 1.71 3.35 0.03 5.22 2.46 0.13 -0.35 115.29 127.85 1xfq s HIS 108 Ca 0.07 -1.57 -0.06 0.00 0.47 0.00 0.00 55.06 53.96 1xfq s HIS 108 Cb -0.16 -3.01 -0.05 0.00 -0.13 0.00 0.00 32.58 29.23 1xfq s HIS 108 CO 0.09 -0.86 0.27 -1.64 -2.47 0.00 0.00 174.74 170.13 1xfq s MET 109 N 1.41 3.57 -0.11 2.88 -1.94 0.80 -0.29 119.30 125.62 1xfq s MET 109 Ca 0.03 -0.10 -0.05 0.00 -1.71 0.00 0.00 55.69 53.86 1xfq s MET 109 Cb -0.23 -3.05 0.05 0.00 2.01 0.00 0.00 34.83 33.61 1xfq s MET 109 CO 0.02 0.63 0.24 -1.59 -0.01 0.00 0.00 175.02 174.31 1xfq s LYS 110 N -1.91 0.18 -0.18 2.03 -2.85 -0.89 -1.10 119.74 115.02 1xfq s LYS 110 Ca 0.29 0.58 -0.31 0.00 -1.00 0.00 0.00 55.97 55.54 1xfq s LYS 110 Cb -0.13 -0.11 -0.08 0.00 -2.06 0.00 0.00 37.83 35.45 1xfq s LYS 110 CO 0.18 -0.20 2.12 1.17 0.10 0.00 0.00 175.35 178.71 1xfq n LYS 111 N 4.56 1.99 -1.67 1.78 4.81 0.11 0.70 118.16 130.43 1xfq n LYS 111 Ca -0.20 0.62 -0.43 0.00 -0.87 0.00 0.00 58.31 57.43 1xfq n LYS 111 Cb 0.52 -2.95 -0.01 0.00 0.02 0.00 0.00 35.03 32.61 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 9.74 0.97 0.45 3.14 0.00 0.21 -4.83 120.51 130.19 1xfq n ALA 112 Ca 0.29 0.38 0.06 0.00 0.00 0.00 0.00 53.44 54.16 1xfq n ALA 112 Cb 0.37 -2.21 0.26 0.00 0.00 0.00 0.00 19.45 17.87 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 1.13 0.00 -0.06 0.00 4.77 -1.26 -1.61 117.00 119.97 1xfq n LEU 113 Ca 0.07 0.43 -0.13 0.00 -0.03 0.00 0.00 56.01 56.35 1xfq n LEU 113 Cb 0.34 -0.43 -0.00 0.00 -2.33 0.00 0.00 43.42 41.00 1xfq n LEU 113 CO 0.62 -0.26 0.47 0.28 -1.33 0.00 0.00 177.39 177.17 1xfq h SER 114 N 0.00 0.86 0.00 -1.43 0.02 -1.92 -3.50 113.55 107.58 1xfq h SER 114 Ca 0.00 -0.44 0.00 0.00 -0.84 0.00 0.00 61.79 60.51 1xfq h SER 114 Cb 0.17 -0.25 0.00 0.00 0.14 0.00 0.00 62.40 62.46 1xfq h SER 114 CO 0.00 1.21 0.00 0.61 -1.14 0.00 0.00 176.83 177.51 1xfq n GLY 115 N 0.28 0.20 2.65 -3.77 0.00 -0.63 -4.99 105.19 98.92 1xfq n GLY 115 Ca -0.04 -0.14 -0.41 0.00 0.00 0.00 0.00 46.02 45.43 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 6.56 -3.51 1.61 8.00 -1.26 -4.43 116.55 123.52 1xfq n ASP 116 Ca 0.00 -3.06 -0.13 0.00 0.71 0.00 0.00 54.79 52.32 1xfq n ASP 116 Cb 0.00 -1.45 -0.04 0.00 -0.02 0.00 0.00 41.12 39.61 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 0.92 -0.47 -0.01 -2.24 1.04 -1.26 -1.00 113.70 110.68 1xfq s SER 117 Ca 0.49 0.02 -0.01 0.00 0.48 0.00 0.00 55.95 56.93 1xfq s SER 117 Cb 0.14 0.54 0.00 0.00 0.10 0.00 0.00 66.02 66.81 1xfq s SER 117 CO -0.05 -0.86 0.03 -0.31 0.98 0.00 0.00 173.24 173.03 1xfq s TYR 118 N -3.25 -0.03 0.42 5.02 1.51 0.15 0.66 117.35 121.83 1xfq s TYR 118 Ca -0.01 0.07 -0.00 0.00 -1.01 0.00 0.00 57.07 56.12 1xfq s TYR 118 Cb -0.00 0.00 -0.02 0.00 -0.11 0.00 0.00 41.96 41.84 1xfq s TYR 118 CO -0.08 -0.02 0.64 -1.58 -1.11 0.00 0.00 175.55 173.40 1xfq s TRP 119 N 0.04 3.35 -0.28 2.71 0.52 0.22 -1.45 118.94 124.05 1xfq s TRP 119 Ca -0.00 0.32 -0.03 0.00 0.02 0.00 0.00 56.10 56.41 1xfq s TRP 119 Cb -0.00 -2.17 0.09 0.00 -1.15 0.00 0.00 33.47 30.24 1xfq s TRP 119 CO -0.00 -0.18 0.11 0.08 0.02 0.00 0.00 176.95 176.97 1xfq s VAL 120 N -2.49 0.29 -0.44 4.03 1.01 0.20 -2.10 120.40 120.90 1xfq s VAL 120 Ca 0.45 -0.90 -0.13 0.00 0.00 0.00 0.00 61.98 61.40 1xfq s VAL 120 Cb -0.10 -1.17 0.06 0.00 0.00 0.00 0.00 36.38 35.17 1xfq s VAL 120 CO 0.38 -0.63 0.33 -0.36 0.00 0.00 0.00 175.10 174.82 1xfq s PHE 121 N 1.92 3.27 0.09 5.22 0.40 0.60 -0.74 117.98 128.74 1xfq s PHE 121 Ca 0.08 -1.03 -0.13 0.00 -0.60 0.00 0.00 56.93 55.25 1xfq s PHE 121 Cb -0.16 -2.95 -0.06 0.00 0.51 0.00 0.00 43.02 40.36 1xfq s PHE 121 CO -0.28 -0.76 0.46 0.54 0.70 0.00 0.00 175.22 175.88 1xfq s VAL 122 N 1.58 4.98 -0.23 -0.44 0.11 0.25 0.21 120.40 126.85 1xfq s VAL 122 Ca 0.04 0.70 -0.03 0.00 -2.93 0.00 0.00 61.98 59.75 1xfq s VAL 122 Cb -0.23 -3.70 0.12 0.00 -1.53 0.00 0.00 36.38 31.04 1xfq s VAL 122 CO 0.06 0.34 0.34 -0.75 -3.33 0.00 0.00 175.10 171.76 1xfq s LYS 123 N -1.74 0.31 0.33 1.54 2.20 0.34 -4.53 119.74 118.19 1xfq s LYS 123 Ca 0.33 0.47 -0.26 0.00 -0.36 0.00 0.00 55.97 56.14 1xfq s LYS 123 Cb -0.15 -0.64 -0.09 0.00 -1.51 0.00 0.00 37.83 35.44 1xfq s LYS 123 CO 0.18 -0.64 1.01 -0.98 -0.36 0.00 0.00 175.35 174.56 1xfq s ARG 124 N 2.49 4.47 0.00 4.03 1.70 -1.26 0.02 118.95 130.40 1xfq s ARG 124 Ca 0.11 1.51 0.22 0.00 -0.47 0.00 0.00 55.73 57.10 1xfq s ARG 124 Cb -0.15 -2.83 0.18 0.00 -0.57 0.00 0.00 34.95 31.57 1xfq s ARG 124 CO -0.15 0.13 1.20 0.28 -1.08 0.00 0.00 175.30 175.68