#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2oqs s GLU 2 N 0.00 2.26 -0.02 0.03 4.04 -1.26 -0.53 118.70 123.23 2oqs s GLU 2 Ca 0.00 -1.39 -0.02 0.00 0.04 0.00 0.00 54.97 53.60 2oqs s GLU 2 Cb 0.00 -2.16 0.00 0.00 0.02 0.00 0.00 34.13 31.99 2oqs s GLU 2 CO 0.00 0.38 0.05 0.42 -1.84 0.00 0.00 175.26 174.27 2oqs s ILE 3 N -2.23 0.01 -0.72 1.83 1.09 -0.64 -5.01 121.20 115.53 2oqs s ILE 3 Ca 0.30 -0.10 -0.09 0.00 -1.10 0.00 0.00 60.65 59.66 2oqs s ILE 3 Cb -0.07 -0.11 0.19 0.00 -1.06 0.00 0.00 42.46 41.41 2oqs s ILE 3 CO 0.19 -0.06 0.61 -0.54 -0.10 0.00 0.00 174.94 175.04 2oqs s LYS 4 N -0.15 3.12 -0.16 2.79 1.02 -1.26 -2.53 119.74 122.57 2oqs s LYS 4 Ca -0.02 -2.45 -0.20 0.00 0.02 0.00 0.00 55.97 53.32 2oqs s LYS 4 Cb -0.01 -4.12 -0.03 0.00 -0.52 0.00 0.00 37.83 33.14 2oqs s LYS 4 CO 0.00 -1.24 0.59 -1.17 -0.92 0.00 0.00 175.35 172.61 2oqs s LEU 5 N 0.15 4.20 -0.15 3.17 2.96 -1.07 -4.97 118.68 122.97 2oqs s LEU 5 Ca 0.17 0.87 -0.17 0.00 -0.22 0.00 0.00 54.13 54.78 2oqs s LEU 5 Cb -0.15 -2.86 -0.04 0.00 0.50 0.00 0.00 46.19 43.64 2oqs s LEU 5 CO -0.06 -0.17 0.41 -0.51 -1.32 0.00 0.00 176.35 174.70 2oqs s ILE 6 N 1.39 5.22 -0.18 6.68 2.07 -1.26 -1.38 121.20 133.74 2oqs s ILE 6 Ca 0.29 0.79 -0.34 0.00 -1.41 0.00 0.00 60.65 59.99 2oqs s ILE 6 Cb -0.16 -3.75 -0.11 0.00 0.13 0.00 0.00 42.46 38.57 2oqs s ILE 6 CO 0.12 0.32 2.00 1.17 -1.91 0.00 0.00 174.94 176.64 2oqs n LYS 7 N 3.86 1.87 -0.56 3.50 3.00 -0.19 -4.97 118.16 124.67 2oqs n LYS 7 Ca -0.08 0.63 -0.01 0.00 -0.00 0.00 0.00 58.31 58.84 2oqs n LYS 7 Cb 0.51 -2.69 0.01 0.00 0.00 0.00 0.00 35.03 32.87 2oqs n LYS 7 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 2oqs n GLY 8 N 5.11 0.27 1.62 3.14 0.00 -1.26 -4.95 105.19 109.12 2oqs n GLY 8 Ca 0.28 -1.89 -0.02 0.00 0.00 0.00 0.00 46.02 44.39 2oqs n GLY 8 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 2oqs n PRO 9 N -1.11 1.17 0.00 1.61 -0.02 -1.26 -4.49 135.00 130.89 2oqs n PRO 9 Ca 0.01 -0.20 0.00 0.00 -2.02 0.00 0.00 63.50 61.29 2oqs n PRO 9 Cb 0.03 -1.22 0.00 0.00 -0.02 0.00 0.00 33.50 32.29 2oqs n PRO 9 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 2oqs n LYS 10 N 1.72 0.00 0.00 -0.52 5.02 -1.26 -5.18 118.16 117.95 2oqs n LYS 10 Ca 0.09 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.38 2oqs n LYS 10 Cb 0.57 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.58 2oqs n LYS 10 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 2oqs n GLY 11 N -0.04 1.96 0.10 0.72 0.00 -1.26 -5.06 105.19 101.61 2oqs n GLY 11 Ca 0.00 0.17 -0.20 0.00 0.00 0.00 0.00 46.02 45.99 2oqs n GLY 11 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 2oqs h LEU 12 N 0.00 0.03 -0.70 0.99 4.07 -1.98 -3.40 115.31 114.33 2oqs h LEU 12 Ca 0.00 -0.64 0.00 0.00 0.08 0.00 0.00 57.88 57.32 2oqs h LEU 12 Cb 0.00 -0.01 0.00 0.00 1.08 0.00 0.00 40.66 41.73 2oqs h LEU 12 CO 0.00 1.41 0.00 0.61 -1.08 0.00 0.00 178.44 179.38 2oqs n GLY 13 N 1.50 0.81 1.45 0.83 0.00 -1.26 -0.09 105.19 108.43 2oqs n GLY 13 Ca -0.27 -0.72 -0.02 0.00 0.00 0.00 0.00 46.02 45.00 2oqs n GLY 13 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 173.32 175.29 2oqs n PHE 14 N -2.85 -1.24 -4.44 1.61 1.16 -1.26 0.42 117.46 110.86 2oqs n PHE 14 Ca 0.00 -0.61 -0.22 0.00 -1.87 0.00 0.00 57.45 54.74 2oqs n PHE 14 Cb 0.49 0.30 -0.09 0.00 -1.61 0.00 0.00 39.48 38.57 2oqs n PHE 14 CO 0.00 0.00 0.00 -1.54 -1.87 0.00 0.00 176.76 173.35 2oqs s SER 15 N -1.85 2.29 0.31 5.98 1.04 0.18 -4.88 113.70 116.77 2oqs s SER 15 Ca 0.07 -1.56 -0.17 0.00 0.48 0.00 0.00 55.95 54.77 2oqs s SER 15 Cb -0.02 0.32 0.02 0.00 0.10 0.00 0.00 66.02 66.44 2oqs s SER 15 CO 0.03 -0.83 0.68 0.27 0.98 0.00 0.00 173.24 174.37 2oqs s ILE 16 N -3.36 0.00 0.19 -1.02 -0.00 -1.26 -2.46 121.20 113.29 2oqs s ILE 16 Ca 0.30 -1.11 0.01 0.00 -0.00 0.00 0.00 60.65 59.86 2oqs s ILE 16 Cb 0.05 -2.31 -0.05 0.00 -0.00 0.00 0.00 42.46 40.16 2oqs s ILE 16 CO 0.15 0.00 0.03 0.00 -0.00 0.00 0.00 174.94 175.13 2oqs s ALA 17 N -3.46 1.38 0.00 2.27 0.00 0.14 -4.71 121.76 117.37 2oqs s ALA 17 Ca 0.15 -1.65 0.00 0.00 0.00 0.00 0.00 51.96 50.47 2oqs s ALA 17 Cb -0.04 0.73 0.00 0.00 0.00 0.00 0.00 23.12 23.80 2oqs s ALA 17 CO 0.09 -0.38 0.00 0.41 0.00 0.00 0.00 175.76 175.88 2oqs n GLY 18 N -0.28 2.43 0.00 0.00 0.00 -1.18 -1.82 105.19 104.34 2oqs n GLY 18 Ca -0.05 0.18 0.00 0.00 0.00 0.00 0.00 46.02 46.15 2oqs n GLY 18 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2oqs n GLY 19 N 0.00 2.69 3.77 -0.02 0.00 -1.14 -0.35 105.19 110.13 2oqs n GLY 19 Ca 0.00 -1.86 -0.39 0.00 0.00 0.00 0.00 46.02 43.76 2oqs n GLY 19 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2oqs s VAL 20 N -2.63 2.56 0.00 1.61 1.01 -1.26 0.17 120.40 121.85 2oqs s VAL 20 Ca 0.00 0.48 0.00 0.00 0.00 0.00 0.00 61.98 62.46 2oqs s VAL 20 Cb 0.00 -3.27 0.00 0.00 0.00 0.00 0.00 36.38 33.11 2oqs s VAL 20 CO 0.00 0.05 0.00 0.61 0.00 0.00 0.00 175.10 175.76 2oqs n GLY 21 N 0.64 3.03 0.78 4.51 0.00 -1.26 -4.60 105.19 108.29 2oqs n GLY 21 Ca 0.05 0.00 0.02 0.00 0.00 0.00 0.00 46.02 46.09 2oqs n GLY 21 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 2oqs n ASN 22 N 0.00 0.58 -4.74 1.61 6.94 -0.99 -5.11 115.26 113.53 2oqs n ASN 22 Ca 0.00 -2.17 -0.37 0.00 -0.02 0.00 0.00 54.58 52.01 2oqs n ASN 22 Cb 0.00 -0.26 0.05 0.00 -2.36 0.00 0.00 39.78 37.20 2oqs n ASN 22 CO 0.00 0.00 0.00 -1.10 -1.03 0.00 0.00 177.26 175.13 2oqs s GLN 23 N -0.37 2.93 0.09 -3.83 -0.21 0.13 -3.09 119.66 115.30 2oqs s GLN 23 Ca 0.15 2.07 0.17 0.00 0.02 0.00 0.00 55.36 57.77 2oqs s GLN 23 Cb 0.16 -2.06 -0.11 0.00 1.00 0.00 0.00 33.01 32.01 2oqs s GLN 23 CO -0.05 -1.30 0.89 1.25 -2.12 0.00 0.00 175.29 173.95 2oqs h HIS 24 N 1.06 0.00 -2.69 0.91 -0.00 -1.84 -3.46 115.15 109.13 2oqs h HIS 24 Ca -0.51 0.00 -0.13 0.00 -0.00 0.00 0.00 60.37 59.73 2oqs h HIS 24 Cb 1.31 0.00 -0.28 0.00 -0.00 0.00 0.00 27.41 28.44 2oqs h HIS 24 CO 0.45 0.52 -0.35 0.42 -0.00 0.00 0.00 177.93 178.97 2oqs s ILE 25 N -2.96 -0.17 0.13 6.26 1.01 -1.26 -5.07 121.20 119.13 2oqs s ILE 25 Ca -0.02 0.13 -0.34 0.00 0.00 0.00 0.00 60.65 60.42 2oqs s ILE 25 Cb 0.09 -0.58 -0.13 0.00 0.01 0.00 0.00 42.46 41.85 2oqs s ILE 25 CO 0.80 0.05 1.64 -0.81 0.00 0.00 0.00 174.94 176.63 2oqs n PRO 26 N 4.55 2.22 0.00 2.79 -0.04 -1.26 -2.78 135.00 140.49 2oqs n PRO 26 Ca -0.20 0.80 0.00 0.00 -0.04 0.00 0.00 63.50 64.07 2oqs n PRO 26 Cb 0.53 -2.59 0.00 0.00 -0.04 0.00 0.00 33.50 31.40 2oqs n PRO 26 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2oqs n GLY 27 N 3.62 2.83 3.52 0.55 0.00 -1.26 -5.00 105.19 109.46 2oqs n GLY 27 Ca 0.18 -0.73 -0.42 0.00 0.00 0.00 0.00 46.02 45.05 2oqs n GLY 27 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2oqs s ASP 28 N 0.00 6.25 -0.04 1.61 1.11 -1.12 -4.94 116.67 119.54 2oqs s ASP 28 Ca 0.00 -0.34 0.06 0.00 0.18 0.00 0.00 52.55 52.44 2oqs s ASP 28 Cb 0.00 -2.25 0.24 0.00 1.07 0.00 0.00 42.92 41.98 2oqs s ASP 28 CO 0.00 -0.54 1.01 0.59 1.18 0.00 0.00 175.17 177.41 2oqs n ASN 29 N 5.71 2.00 -4.86 0.27 3.02 -1.26 -4.31 115.26 115.83 2oqs n ASN 29 Ca -0.06 -2.18 -0.31 0.00 -0.03 0.00 0.00 54.58 52.00 2oqs n ASN 29 Cb 0.48 -0.40 -0.03 0.00 -0.61 0.00 0.00 39.78 39.23 2oqs n ASN 29 CO 0.00 0.00 0.00 -0.44 -2.62 0.00 0.00 177.26 174.20 2oqs s SER 30 N -0.55 6.54 -0.01 6.41 0.01 -1.26 -2.90 113.70 121.93 2oqs s SER 30 Ca 0.17 1.43 -0.30 0.00 1.31 0.00 0.00 55.95 58.56 2oqs s SER 30 Cb 0.11 -2.45 -0.04 0.00 0.21 0.00 0.00 66.02 63.84 2oqs s SER 30 CO 0.07 -0.58 1.25 -0.63 0.41 0.00 0.00 173.24 173.76 2oqs s ILE 31 N -2.64 4.05 0.09 1.44 1.09 -1.09 -4.61 121.20 119.53 2oqs s ILE 31 Ca 0.56 1.42 0.10 0.00 -1.10 0.00 0.00 60.65 61.63 2oqs s ILE 31 Cb -0.10 -3.91 -0.04 0.00 -1.06 0.00 0.00 42.46 37.35 2oqs s ILE 31 CO 0.35 0.02 -0.25 -0.31 -0.10 0.00 0.00 174.94 174.65 2oqs s TYR 32 N 1.99 2.37 0.06 3.97 1.51 -0.75 0.12 117.35 126.61 2oqs s TYR 32 Ca 0.59 -0.37 -0.30 0.00 -1.01 0.00 0.00 57.07 55.98 2oqs s TYR 32 Cb -0.28 -1.34 -0.05 0.00 -0.11 0.00 0.00 41.96 40.19 2oqs s TYR 32 CO 0.25 0.26 1.12 0.08 -1.11 0.00 0.00 175.55 176.15 2oqs s VAL 33 N -0.96 4.23 -0.19 0.71 1.01 -1.20 0.24 120.40 124.23 2oqs s VAL 33 Ca 0.14 1.65 0.15 0.00 0.00 0.00 0.00 61.98 63.91 2oqs s VAL 33 Cb -0.10 -4.05 -0.22 0.00 0.00 0.00 0.00 36.38 32.00 2oqs s VAL 33 CO 0.05 0.15 0.03 0.35 0.00 0.00 0.00 175.10 175.68 2oqs n THR 34 N 3.67 1.29 -3.65 3.92 -2.24 -1.03 -3.33 114.28 112.92 2oqs n THR 34 Ca 0.07 -0.76 -0.03 0.00 -2.27 0.00 0.00 64.05 61.06 2oqs n THR 34 Cb 0.48 -0.60 -0.05 0.00 -2.10 0.00 0.00 70.33 68.05 2oqs n THR 34 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 2oqs s LYS 35 N -2.45 0.57 -0.27 -0.78 -0.14 -1.26 -4.97 119.74 110.44 2oqs s LYS 35 Ca -0.12 1.37 -0.12 0.00 -1.36 0.00 0.00 55.97 55.75 2oqs s LYS 35 Cb 0.06 0.70 -0.05 0.00 -1.68 0.00 0.00 37.83 36.86 2oqs s LYS 35 CO 0.74 -0.20 0.22 0.42 -0.76 0.00 0.00 175.35 175.77 2oqs s ILE 36 N 2.65 5.29 0.39 2.17 1.01 -1.26 0.47 121.20 131.92 2oqs s ILE 36 Ca -0.06 0.25 -0.25 0.00 0.00 0.00 0.00 60.65 60.59 2oqs s ILE 36 Cb -0.11 -3.56 -0.09 0.00 0.01 0.00 0.00 42.46 38.72 2oqs s ILE 36 CO -0.18 0.25 1.07 -0.63 0.00 0.00 0.00 174.94 175.45 2oqs s ILE 37 N 1.71 3.61 0.59 2.92 1.09 0.17 -4.94 121.20 126.34 2oqs s ILE 37 Ca 0.09 1.28 -0.20 0.00 -1.10 0.00 0.00 60.65 60.72 2oqs s ILE 37 Cb -0.16 -3.68 -0.03 0.00 -1.06 0.00 0.00 42.46 37.53 2oqs s ILE 37 CO 0.10 0.05 1.31 -1.61 -0.10 0.00 0.00 174.94 174.70 2oqs s GLU 38 N -2.37 2.89 -1.70 2.79 2.02 -1.26 -2.34 118.70 118.73 2oqs s GLU 38 Ca 0.57 2.11 0.00 0.00 0.02 0.00 0.00 54.97 57.67 2oqs s GLU 38 Cb -0.24 -2.06 0.00 0.00 0.10 0.00 0.00 34.13 31.93 2oqs s GLU 38 CO 0.30 -1.35 0.00 0.41 0.02 0.00 0.00 175.26 174.65 2oqs n GLY 39 N 0.77 1.52 3.95 -1.39 0.00 -1.26 -4.96 105.19 103.82 2oqs n GLY 39 Ca 0.13 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.91 2oqs n GLY 39 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2oqs s GLY 40 N -2.50 1.76 0.16 -0.02 0.00 -0.99 -4.79 107.32 100.94 2oqs s GLY 40 Ca 0.00 -1.17 -0.24 0.00 0.00 0.00 0.00 44.72 43.31 2oqs s GLY 40 CO 0.00 -0.81 1.59 0.00 0.00 0.00 0.00 173.10 173.89 2oqs h ALA 41 N -0.31 -0.25 0.04 3.20 0.00 -0.71 0.34 119.26 121.57 2oqs h ALA 41 Ca -0.43 0.09 -0.00 0.00 0.00 0.00 0.00 54.91 54.57 2oqs h ALA 41 Cb 1.30 0.73 0.00 0.00 0.00 0.00 0.00 17.79 19.83 2oqs h ALA 41 CO 0.55 -0.76 -0.02 0.00 0.00 0.00 0.00 179.25 179.02 2oqs h ALA 42 N 0.66 -0.05 -0.66 0.00 0.00 -1.84 -1.04 119.26 116.33 2oqs h ALA 42 Ca 0.16 -0.20 0.14 0.00 0.00 0.00 0.00 54.91 55.00 2oqs h ALA 42 Cb 0.55 0.02 -0.10 0.00 0.00 0.00 0.00 17.79 18.26 2oqs h ALA 42 CO -0.53 -0.32 0.11 1.25 0.00 0.00 0.00 179.25 179.76 2oqs h HIS 43 N -0.46 0.16 -0.12 0.00 6.17 -1.71 0.15 115.15 119.33 2oqs h HIS 43 Ca -0.01 0.04 -0.20 0.00 0.71 0.00 0.00 60.37 60.92 2oqs h HIS 43 Cb 0.42 0.03 0.00 0.00 2.52 0.00 0.00 27.41 30.39 2oqs h HIS 43 CO 0.06 -0.09 -0.73 0.87 0.71 0.00 0.00 177.93 178.76 2oqs h LYS 44 N 0.22 0.58 0.49 5.26 1.57 -0.36 -3.31 116.57 121.02 2oqs h LYS 44 Ca 0.36 -0.46 -0.02 0.00 -1.87 0.00 0.00 60.65 58.65 2oqs h LYS 44 Cb 0.57 0.09 0.00 0.00 0.08 0.00 0.00 32.23 32.98 2oqs h LYS 44 CO -0.48 1.08 -0.24 0.22 -0.57 0.00 0.00 179.45 179.47 2oqs h ASP 45 N 0.40 -0.56 0.00 0.86 3.58 -0.09 -3.47 116.42 117.14 2oqs h ASP 45 Ca -0.03 -0.04 0.00 0.00 0.42 0.00 0.00 57.03 57.38 2oqs h ASP 45 Cb 1.32 0.14 0.00 0.00 1.72 0.00 0.00 39.33 42.51 2oqs h ASP 45 CO 0.14 -0.31 0.00 0.61 -2.88 0.00 0.00 179.24 176.80 2oqs n GLY 46 N -1.02 2.94 0.35 -0.78 0.00 0.40 -4.88 105.19 102.21 2oqs n GLY 46 Ca -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 45.86 2oqs n GLY 46 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 2oqs h LYS 47 N 0.02 1.21 -5.58 1.61 3.64 -1.92 -3.40 116.57 112.14 2oqs h LYS 47 Ca 0.00 -0.19 -0.60 0.00 -1.27 0.00 0.00 60.65 58.59 2oqs h LYS 47 Cb 0.00 -0.21 -0.10 0.00 -0.41 0.00 0.00 32.23 31.50 2oqs h LYS 47 CO 0.00 0.94 0.12 -1.17 -2.27 0.00 0.00 179.45 177.07 2oqs s LEU 48 N -9.78 4.11 0.02 5.20 0.20 -1.26 -5.06 118.68 112.11 2oqs s LEU 48 Ca -0.12 0.76 0.04 0.00 0.69 0.00 0.00 54.13 55.50 2oqs s LEU 48 Cb 0.16 -2.86 -0.02 0.00 -0.43 0.00 0.00 46.19 43.05 2oqs s LEU 48 CO 0.83 -0.31 -0.13 0.00 -0.29 0.00 0.00 176.35 176.45 2oqs s GLN 49 N 2.14 0.97 -0.21 1.98 0.00 -1.26 -4.64 119.66 118.63 2oqs s GLN 49 Ca 0.27 -0.64 -0.40 0.00 -0.00 0.00 0.00 55.36 54.59 2oqs s GLN 49 Cb -0.16 -0.96 -0.16 0.00 0.00 0.00 0.00 33.01 31.73 2oqs s GLN 49 CO 0.09 0.25 1.62 0.44 0.00 0.00 0.00 175.29 177.69 2oqs n ILE 50 N 2.24 0.20 0.00 3.63 -5.35 -1.26 -2.07 119.36 116.74 2oqs n ILE 50 Ca -0.16 -0.04 0.00 0.00 -0.27 0.00 0.00 62.75 62.28 2oqs n ILE 50 Cb 0.55 -1.02 0.00 0.00 -1.74 0.00 0.00 39.64 37.43 2oqs n ILE 50 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 2oqs n GLY 51 N 3.70 1.95 3.75 3.28 0.00 -1.21 -5.01 105.19 111.65 2oqs n GLY 51 Ca 0.25 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.93 2oqs n GLY 51 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 2oqs s ASP 52 N -1.79 4.85 0.08 1.61 1.47 -0.88 -4.84 116.67 117.16 2oqs s ASP 52 Ca 0.00 2.16 0.04 0.00 1.18 0.00 0.00 52.55 55.93 2oqs s ASP 52 Cb 0.00 -2.57 -0.04 0.00 -0.34 0.00 0.00 42.92 39.97 2oqs s ASP 52 CO 0.00 -1.81 0.03 -1.59 0.68 0.00 0.00 175.17 172.48 2oqs s LYS 53 N -3.92 2.70 -0.46 2.11 0.00 -1.26 -3.28 119.74 115.64 2oqs s LYS 53 Ca 0.71 -0.76 -0.12 0.00 0.00 0.00 0.00 55.97 55.80 2oqs s LYS 53 Cb -0.24 -2.63 0.09 0.00 0.00 0.00 0.00 37.83 35.06 2oqs s LYS 53 CO 0.41 0.56 0.35 -0.51 0.00 0.00 0.00 175.35 176.15 2oqs s LEU 54 N -2.27 5.54 -0.07 2.77 1.43 0.32 -3.91 118.68 122.49 2oqs s LEU 54 Ca 0.27 -1.61 -0.23 0.00 -1.03 0.00 0.00 54.13 51.53 2oqs s LEU 54 Cb -0.12 -2.07 -0.18 0.00 0.03 0.00 0.00 46.19 43.85 2oqs s LEU 54 CO 0.19 -0.65 0.89 0.25 0.23 0.00 0.00 176.35 177.27 2oqs h LEU 55 N 8.56 -0.10 -7.36 1.79 5.85 -0.39 -3.33 115.31 120.34 2oqs h LEU 55 Ca -0.25 -0.50 -0.10 0.00 0.84 0.00 0.00 57.88 57.88 2oqs h LEU 55 Cb 1.09 0.03 -0.20 0.00 0.37 0.00 0.00 40.66 41.95 2oqs h LEU 55 CO 0.85 0.53 -0.14 0.00 -0.34 0.00 0.00 178.44 179.34 2oqs s ALA 56 N -3.46 -1.07 -0.05 1.25 0.00 -0.84 -0.38 121.76 117.20 2oqs s ALA 56 Ca -0.14 0.61 -0.02 0.00 0.00 0.00 0.00 51.96 52.41 2oqs s ALA 56 Cb -0.00 0.06 0.04 0.00 0.00 0.00 0.00 23.12 23.21 2oqs s ALA 56 CO 0.54 -0.29 0.10 0.54 0.00 0.00 0.00 175.76 176.64 2oqs s VAL 57 N -1.30 -0.14 -1.15 0.00 0.11 0.27 0.15 120.40 118.35 2oqs s VAL 57 Ca -0.13 0.34 -0.02 0.00 -2.93 0.00 0.00 61.98 59.24 2oqs s VAL 57 Cb -0.04 -0.19 0.00 0.00 -1.53 0.00 0.00 36.38 34.62 2oqs s VAL 57 CO 0.06 0.14 0.24 -3.20 -3.33 0.00 0.00 175.10 169.01 2oqs n ASN 58 N 4.97 -4.60 0.00 3.54 2.85 -0.60 -2.41 115.26 119.01 2oqs n ASN 58 Ca -0.11 -0.12 0.00 0.00 -0.11 0.00 0.00 54.58 54.24 2oqs n ASN 58 Cb 0.50 -3.59 0.00 0.00 1.24 0.00 0.00 39.78 37.93 2oqs n ASN 58 CO 0.00 0.00 0.00 -3.20 -2.11 0.00 0.00 177.26 171.95 2oqs n ASN 59 N -1.02 0.00 -4.87 1.20 2.85 -1.26 -5.00 115.26 107.16 2oqs n ASN 59 Ca -0.12 0.00 -0.32 0.00 -0.11 0.00 0.00 54.58 54.03 2oqs n ASN 59 Cb 0.60 0.00 -0.06 0.00 1.24 0.00 0.00 39.78 41.57 2oqs n ASN 59 CO 0.00 0.00 0.00 0.68 -2.11 0.00 0.00 177.26 175.83 2oqs s VAL 60 N -1.82 4.85 -0.07 3.44 -7.23 -1.01 -5.06 120.40 113.50 2oqs s VAL 60 Ca 0.00 0.61 -0.23 0.00 -1.81 0.00 0.00 61.98 60.55 2oqs s VAL 60 Cb 0.00 -3.62 -0.04 0.00 0.56 0.00 0.00 36.38 33.28 2oqs s VAL 60 CO 0.00 -0.12 0.69 0.00 -0.31 0.00 0.00 175.10 175.36 2oqs n LEU 62 N 3.85 6.18 -0.00 0.00 7.94 0.49 -4.33 117.00 131.11 2oqs n LEU 62 Ca -0.01 -3.54 0.04 0.00 -1.11 0.00 0.00 56.01 51.39 2oqs n LEU 62 Cb 0.51 -0.78 -0.07 0.00 0.53 0.00 0.00 43.42 43.61 2oqs n LEU 62 CO 0.47 1.02 -0.60 1.21 -1.11 0.00 0.00 177.39 178.37 2oqs n GLU 63 N -0.90 0.27 -2.59 1.96 0.00 -1.23 -2.68 120.64 115.46 2oqs n GLU 63 Ca 0.51 -0.08 -0.24 0.00 0.00 0.00 0.00 57.16 57.35 2oqs n GLU 63 Cb 1.51 -1.20 -0.00 0.00 0.00 0.00 0.00 31.44 31.74 2oqs n GLU 63 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.13 175.22 2oqs n GLU 64 N -1.80 3.03 -3.80 5.31 0.00 -1.26 -4.43 120.64 117.69 2oqs n GLU 64 Ca -0.02 -4.36 -0.12 0.00 0.00 0.00 0.00 57.16 52.67 2oqs n GLU 64 Cb 0.23 -2.10 -0.08 0.00 0.00 0.00 0.00 31.44 29.48 2oqs n GLU 64 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.13 177.27 2oqs s VAL 65 N -4.98 0.08 1.03 6.31 -7.23 -1.26 -5.11 120.40 109.24 2oqs s VAL 65 Ca 0.45 -0.67 -0.12 0.00 -1.81 0.00 0.00 61.98 59.83 2oqs s VAL 65 Cb 0.39 -0.75 0.21 0.00 0.56 0.00 0.00 36.38 36.78 2oqs s VAL 65 CO -0.15 -0.37 1.07 -0.89 -0.31 0.00 0.00 175.10 174.46 2oqs s THR 66 N -1.98 2.17 0.30 5.32 2.01 -1.26 -3.66 115.64 118.53 2oqs s THR 66 Ca -0.09 0.06 0.02 0.00 0.31 0.00 0.00 61.69 61.98 2oqs s THR 66 Cb -0.03 -2.38 0.29 0.00 0.01 0.00 0.00 72.50 70.38 2oqs s THR 66 CO -0.00 -0.07 1.87 -0.74 -0.69 0.00 0.00 174.62 174.98 2oqs h HIS 67 N -2.07 1.07 -0.54 4.92 2.76 -1.00 -1.81 115.15 118.48 2oqs h HIS 67 Ca -0.55 0.03 0.11 0.00 -2.20 0.00 0.00 60.37 57.75 2oqs h HIS 67 Cb 1.32 -0.34 -0.10 0.00 1.55 0.00 0.00 27.41 29.84 2oqs h HIS 67 CO 0.32 0.47 -0.09 1.05 -1.30 0.00 0.00 177.93 178.38 2oqs h GLU 68 N 0.97 0.03 -0.33 5.26 4.11 -1.91 0.15 114.58 122.86 2oqs h GLU 68 Ca 0.45 -0.00 -0.05 0.00 0.07 0.00 0.00 59.36 59.83 2oqs h GLU 68 Cb 0.42 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.64 2oqs h GLU 68 CO -0.21 0.02 -0.02 0.93 0.07 0.00 0.00 179.01 179.79 2oqs h GLU 69 N 0.03 0.52 -0.77 1.06 3.07 -1.68 0.48 114.58 117.29 2oqs h GLU 69 Ca 0.26 -0.12 0.03 0.00 -0.50 0.00 0.00 59.36 59.04 2oqs h GLU 69 Cb 0.41 -0.07 -0.05 0.00 -0.84 0.00 0.00 28.75 28.20 2oqs h GLU 69 CO -0.52 0.56 0.49 0.00 -1.40 0.00 0.00 179.01 178.14 2oqs h ALA 70 N 1.49 1.01 0.13 3.43 0.00 -0.24 -0.22 119.26 124.85 2oqs h ALA 70 Ca 0.10 -0.03 -0.28 0.00 0.00 0.00 0.00 54.91 54.71 2oqs h ALA 70 Cb 0.36 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 17.90 2oqs h ALA 70 CO 0.01 0.29 -1.28 0.28 0.00 0.00 0.00 179.25 178.56 2oqs h VAL 71 N 0.95 1.46 -0.44 0.00 2.07 -0.87 -2.86 116.25 116.56 2oqs h VAL 71 Ca 0.31 -3.03 -0.05 0.00 0.82 0.00 0.00 66.70 64.74 2oqs h VAL 71 Cb 0.01 2.93 -0.02 0.00 -1.52 0.00 0.00 31.29 32.69 2oqs h VAL 71 CO -0.11 0.88 0.05 0.74 0.02 0.00 0.00 177.57 179.15 2oqs h THR 72 N 0.07 1.22 0.12 2.57 2.02 -0.56 -0.23 112.91 118.12 2oqs h THR 72 Ca -0.15 -0.84 -0.28 0.00 0.77 0.00 0.00 66.41 65.92 2oqs h THR 72 Cb 1.98 0.83 0.00 0.00 -1.74 0.00 0.00 68.15 69.22 2oqs h THR 72 CO 0.20 0.30 -1.28 0.00 0.37 0.00 0.00 175.52 175.11 2oqs h ALA 73 N 1.39 0.14 -0.09 6.16 0.00 -1.13 -1.04 119.26 124.69 2oqs h ALA 73 Ca 0.14 -0.93 -0.12 0.00 0.00 0.00 0.00 54.91 54.00 2oqs h ALA 73 Cb 0.34 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.17 2oqs h ALA 73 CO 0.01 1.02 -0.49 -0.07 0.00 0.00 0.00 179.25 179.72 2oqs h LEU 74 N 0.07 0.26 0.00 0.00 -0.00 -1.34 -2.98 115.31 111.32 2oqs h LEU 74 Ca -0.15 -0.12 0.00 0.00 -0.00 0.00 0.00 57.88 57.61 2oqs h LEU 74 Cb 1.97 -0.07 0.00 0.00 -0.00 0.00 0.00 40.66 42.56 2oqs h LEU 74 CO 0.19 0.71 -0.77 2.29 -0.00 0.00 0.00 178.44 180.86 2oqs n LYS 75 N -3.96 0.29 -1.49 1.13 2.85 -0.11 -4.54 118.16 112.33 2oqs n LYS 75 Ca -0.02 0.05 -0.40 0.00 -1.05 0.00 0.00 58.31 56.89 2oqs n LYS 75 Cb 0.54 -1.65 -0.02 0.00 -0.65 0.00 0.00 35.03 33.25 2oqs n LYS 75 CO 0.00 0.00 0.00 -1.71 -0.05 0.00 0.00 177.40 175.64 2oqs n ASN 76 N -2.04 6.00 -4.15 -5.58 5.15 -0.40 -4.88 115.26 109.37 2oqs n ASN 76 Ca 0.03 -2.70 -0.28 0.00 -0.60 0.00 0.00 54.58 51.03 2oqs n ASN 76 Cb 0.44 -1.58 -0.17 0.00 -0.53 0.00 0.00 39.78 37.94 2oqs n ASN 76 CO 0.00 0.00 0.00 0.42 1.40 0.00 0.00 177.26 179.08 2oqs s THR 77 N 2.82 1.62 0.00 -0.44 -4.23 -1.26 -4.97 115.64 109.18 2oqs s THR 77 Ca 0.57 -0.79 0.00 0.00 -1.18 0.00 0.00 61.69 60.30 2oqs s THR 77 Cb 0.16 -1.41 0.00 0.00 1.34 0.00 0.00 72.50 72.59 2oqs s THR 77 CO -0.07 0.46 0.00 -1.20 -0.54 0.00 0.00 174.62 173.27 2oqs n SER 78 N 3.43 0.00 -0.12 3.99 7.64 -1.26 -4.99 113.62 122.31 2oqs n SER 78 Ca -0.20 0.00 -0.23 0.00 1.01 0.00 0.00 58.87 59.45 2oqs n SER 78 Cb 0.52 0.00 -0.08 0.00 -1.01 0.00 0.00 64.21 63.64 2oqs n SER 78 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 2oqs n ASP 79 N -1.07 1.93 -4.38 6.43 8.00 -1.26 -4.72 116.55 121.48 2oqs n ASP 79 Ca 0.00 0.37 -0.19 0.00 0.71 0.00 0.00 54.79 55.68 2oqs n ASP 79 Cb 0.00 -0.83 -0.10 0.00 -0.02 0.00 0.00 41.12 40.17 2oqs n ASP 79 CO 0.00 0.00 0.00 0.12 -0.39 0.00 0.00 177.20 176.93 2oqs s PHE 80 N -2.55 1.73 -0.06 1.24 5.36 -1.26 -1.03 117.98 121.40 2oqs s PHE 80 Ca -0.34 -0.98 -0.03 0.00 -0.96 0.00 0.00 56.93 54.63 2oqs s PHE 80 Cb 0.11 -1.06 0.04 0.00 -0.34 0.00 0.00 43.02 41.77 2oqs s PHE 80 CO 0.48 -0.06 0.12 0.54 -1.46 0.00 0.00 175.22 174.84 2oqs s VAL 81 N -3.42 -0.18 -0.62 3.12 0.11 -0.48 -4.90 120.40 114.03 2oqs s VAL 81 Ca 0.33 0.34 -0.18 0.00 -2.93 0.00 0.00 61.98 59.55 2oqs s VAL 81 Cb 0.07 -0.23 0.12 0.00 -1.53 0.00 0.00 36.38 34.81 2oqs s VAL 81 CO 0.12 0.14 0.69 -0.47 -3.33 0.00 0.00 175.10 172.26 2oqs s TYR 82 N 2.03 3.12 -0.05 1.54 6.14 -1.26 -2.61 117.35 126.25 2oqs s TYR 82 Ca 0.01 -1.14 -0.21 0.00 0.64 0.00 0.00 57.07 56.38 2oqs s TYR 82 Cb -0.12 -3.97 -0.05 0.00 0.42 0.00 0.00 41.96 38.24 2oqs s TYR 82 CO -0.05 -1.23 0.59 -1.17 0.64 0.00 0.00 175.55 174.33 2oqs s LEU 83 N 2.27 4.35 -0.03 6.97 0.20 -1.05 -1.56 118.68 129.83 2oqs s LEU 83 Ca 0.12 1.07 0.06 0.00 0.69 0.00 0.00 54.13 56.07 2oqs s LEU 83 Cb -0.23 -2.90 -0.02 0.00 -0.43 0.00 0.00 46.19 42.61 2oqs s LEU 83 CO 0.03 0.02 -0.22 -0.54 -0.29 0.00 0.00 176.35 175.35 2oqs s LYS 84 N 0.30 2.27 -0.00 1.98 -0.14 0.41 -1.61 119.74 122.94 2oqs s LYS 84 Ca 0.31 -0.86 0.05 0.00 -1.36 0.00 0.00 55.97 54.12 2oqs s LYS 84 Cb -0.17 -2.15 -0.01 0.00 -1.68 0.00 0.00 37.83 33.81 2oqs s LYS 84 CO 0.15 0.56 -0.16 0.08 -0.76 0.00 0.00 175.35 175.23 2oqs s VAL 85 N -0.60 1.25 0.16 3.17 1.01 0.31 0.35 120.40 126.05 2oqs s VAL 85 Ca 0.09 -0.74 -0.25 0.00 0.00 0.00 0.00 61.98 61.08 2oqs s VAL 85 Cb -0.10 -1.06 -0.08 0.00 0.00 0.00 0.00 36.38 35.14 2oqs s VAL 85 CO -0.00 0.30 0.77 0.00 0.00 0.00 0.00 175.10 176.17 2oqs s ALA 86 N -0.45 3.45 -0.48 5.51 0.00 -1.25 -1.15 121.76 127.38 2oqs s ALA 86 Ca 0.06 0.35 -0.21 0.00 0.00 0.00 0.00 51.96 52.16 2oqs s ALA 86 Cb -0.06 -2.95 0.04 0.00 0.00 0.00 0.00 23.12 20.15 2oqs s ALA 86 CO -0.00 0.28 0.67 0.15 0.00 0.00 0.00 175.76 176.87 2oqs s LYS 87 N -1.08 3.23 -0.18 0.00 -0.14 -1.26 -4.77 119.74 115.53 2oqs s LYS 87 Ca 0.36 -0.55 -0.29 0.00 -1.36 0.00 0.00 55.97 54.13 2oqs s LYS 87 Cb -0.23 -4.02 -0.03 0.00 -1.68 0.00 0.00 37.83 31.88 2oqs s LYS 87 CO 0.26 -1.15 1.48 -1.25 -0.76 0.00 0.00 175.35 173.93 2oqs s PRO 88 N 2.90 4.02 0.07 -1.68 0.04 -1.26 -4.80 135.00 134.28 2oqs s PRO 88 Ca 0.21 1.72 0.00 0.00 0.04 0.00 0.00 61.00 62.96 2oqs s PRO 88 Cb -0.16 -3.93 0.00 0.00 0.04 0.00 0.00 34.50 30.45 2oqs s PRO 88 CO 0.16 -1.01 0.00 0.25 0.04 0.00 0.00 177.00 176.44 2oqs n THR 89 N 5.90 0.03 -0.33 1.26 -2.24 -1.26 -5.18 114.28 112.46 2oqs n THR 89 Ca 0.17 0.01 0.00 0.00 -2.27 0.00 0.00 64.05 61.96 2oqs n THR 89 Cb 0.45 -0.23 -0.00 0.00 -2.10 0.00 0.00 70.33 68.45 2oqs n THR 89 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2oqs n GLY 90 N 1.70 -3.04 0.29 3.38 0.00 -1.26 -4.74 105.19 101.52 2oqs n GLY 90 Ca 0.00 -1.22 -0.09 0.00 0.00 0.00 0.00 46.02 44.71 2oqs n GLY 90 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 2oqs h SER 91 N 0.01 0.95 0.00 1.61 4.64 -2.03 -3.57 113.55 115.16 2oqs h SER 91 Ca -0.00 -0.32 0.00 0.00 -0.47 0.00 0.00 61.79 61.00 2oqs h SER 91 Cb 0.21 -0.26 0.00 0.00 -0.31 0.00 0.00 62.40 62.04 2oqs h SER 91 CO 0.00 1.08 0.00 1.57 -0.87 0.00 0.00 176.83 178.61