#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 1.28 -0.32 2.12 1.03 -1.26 -0.85 118.70 120.69 2oqs s GLU 2 Ca 0.00 -1.46 -0.00 0.00 0.03 0.00 0.00 54.97 53.54 2oqs s GLU 2 Cb 0.00 -1.23 0.13 0.00 -0.80 0.00 0.00 34.13 32.23 2oqs s GLU 2 CO 0.00 0.23 0.26 0.42 -1.33 0.00 0.00 175.26 174.84 2oqs s ILE 3 N -2.36 -0.20 0.04 1.83 1.01 0.24 -4.94 121.20 116.82 2oqs s ILE 3 Ca 0.18 -0.93 -0.05 0.00 0.00 0.00 0.00 60.65 59.85 2oqs s ILE 3 Cb -0.04 -0.94 -0.05 0.00 0.01 0.00 0.00 42.46 41.44 2oqs s ILE 3 CO 0.07 -0.67 0.28 -0.75 0.00 0.00 0.00 174.94 173.87 2oqs s LYS 4 N 1.81 3.57 0.25 2.79 2.20 -1.26 -2.27 119.74 126.82 2oqs s LYS 4 Ca 0.13 -0.13 -0.11 0.00 -0.36 0.00 0.00 55.97 55.50 2oqs s LYS 4 Cb -0.17 -3.03 -0.01 0.00 -1.51 0.00 0.00 37.83 33.12 2oqs s LYS 4 CO -0.20 0.61 0.44 -0.51 -0.36 0.00 0.00 175.35 175.33 2oqs s LEU 5 N -2.04 0.47 -0.21 5.43 1.02 -1.08 -4.99 118.68 117.29 2oqs s LEU 5 Ca 0.31 -1.03 -0.15 0.00 0.02 0.00 0.00 54.13 53.28 2oqs s LEU 5 Cb -0.13 1.58 -0.04 0.00 0.02 0.00 0.00 46.19 47.62 2oqs s LEU 5 CO 0.19 -1.12 0.36 -0.51 0.02 0.00 0.00 176.35 175.30 2oqs s ILE 6 N -3.94 5.22 0.20 -0.59 2.07 -1.26 -2.69 121.20 120.21 2oqs s ILE 6 Ca 0.25 0.63 -0.32 0.00 -1.41 0.00 0.00 60.65 59.80 2oqs s ILE 6 Cb 0.00 -3.70 -0.14 0.00 0.13 0.00 0.00 42.46 38.75 2oqs s ILE 6 CO 0.10 0.27 1.35 1.17 -1.91 0.00 0.00 174.94 175.92 2oqs n LYS 7 N 4.43 1.73 0.00 3.50 3.00 -0.08 -5.00 118.16 125.73 2oqs n LYS 7 Ca -0.09 0.62 0.00 0.00 -0.00 0.00 0.00 58.31 58.83 2oqs n LYS 7 Cb 0.51 -2.24 0.00 0.00 0.00 0.00 0.00 35.03 33.30 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 2.29 0.91 0.00 3.14 0.00 -1.26 -4.99 105.19 105.27 2oqs n GLY 8 Ca 0.14 -1.83 0.00 0.00 0.00 0.00 0.00 46.02 44.33 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 0.00 0.00 0.32 1.61 -0.02 -1.26 -4.61 135.00 131.04 2oqs n PRO 9 Ca 0.00 0.17 -0.14 0.00 -2.02 0.00 0.00 63.50 61.51 2oqs n PRO 9 Cb 0.00 -0.84 -0.07 0.00 -0.02 0.00 0.00 33.50 32.58 2oqs n PRO 9 CO 0.00 0.00 0.00 1.57 1.98 0.00 0.00 175.50 179.05 2oqs h LYS 10 N 0.00 -0.83 0.00 -0.52 2.10 -2.02 -3.50 116.57 111.80 2oqs h LYS 10 Ca 0.00 0.06 0.00 0.00 -2.00 0.00 0.00 60.65 58.71 2oqs h LYS 10 Cb 0.00 0.19 0.00 0.00 -0.90 0.00 0.00 32.23 31.52 2oqs h LYS 10 CO 0.00 -0.54 0.00 0.41 -2.00 0.00 0.00 179.45 177.32 2oqs n GLY 11 N -0.44 -0.86 0.33 0.07 0.00 -1.26 -4.99 105.19 98.04 2oqs n GLY 11 Ca -0.11 -0.95 0.08 0.00 0.00 0.00 0.00 46.02 45.04 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 0.69 -1.81 0.99 4.07 -1.96 -3.39 115.31 113.90 2oqs h LEU 12 Ca 0.00 0.08 -0.06 0.00 0.08 0.00 0.00 57.88 57.97 2oqs h LEU 12 Cb 0.00 -0.04 0.03 0.00 1.08 0.00 0.00 40.66 41.73 2oqs h LEU 12 CO 0.00 0.31 -0.15 0.61 -1.08 0.00 0.00 178.44 178.13 2oqs n GLY 13 N -1.33 0.33 1.58 0.83 0.00 -1.26 0.82 105.19 106.16 2oqs n GLY 13 Ca 0.19 -0.39 -0.03 0.00 0.00 0.00 0.00 46.02 45.79 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 -1.77 -1.37 -4.50 1.61 1.16 -1.26 0.46 117.46 111.79 2oqs n PHE 14 Ca -0.05 -0.70 -0.24 0.00 -1.87 0.00 0.00 57.45 54.59 2oqs n PHE 14 Cb 0.53 0.35 -0.09 0.00 -1.61 0.00 0.00 39.48 38.66 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 -1.91 2.66 0.29 5.98 1.04 0.20 -4.90 113.70 117.06 2oqs s SER 15 Ca 0.08 -1.57 -0.17 0.00 0.48 0.00 0.00 55.95 54.77 2oqs s SER 15 Cb -0.02 0.31 0.02 0.00 0.10 0.00 0.00 66.02 66.43 2oqs s SER 15 CO 0.04 -0.82 0.64 0.27 0.98 0.00 0.00 173.24 174.36 2oqs s ILE 16 N -3.24 0.00 0.17 -1.02 -0.00 -1.26 -2.25 121.20 113.59 2oqs s ILE 16 Ca 0.27 -1.16 0.00 0.00 -0.00 0.00 0.00 60.65 59.77 2oqs s ILE 16 Cb 0.05 -2.22 -0.04 0.00 -0.00 0.00 0.00 42.46 40.24 2oqs s ILE 16 CO 0.14 0.00 0.04 0.00 -0.00 0.00 0.00 174.94 175.12 2oqs s ALA 17 N -3.67 1.18 0.00 2.27 0.00 0.14 -4.68 121.76 117.00 2oqs s ALA 17 Ca 0.16 -1.58 0.00 0.00 0.00 0.00 0.00 51.96 50.55 2oqs s ALA 17 Cb -0.04 0.76 0.00 0.00 0.00 0.00 0.00 23.12 23.85 2oqs s ALA 17 CO 0.09 -0.41 0.00 0.41 0.00 0.00 0.00 175.76 175.85 2oqs n GLY 18 N -0.21 2.71 0.00 0.00 0.00 -1.14 -1.86 105.19 104.69 2oqs n GLY 18 Ca -0.05 0.07 0.00 0.00 0.00 0.00 0.00 46.02 46.03 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 -0.17 2.47 3.77 -0.02 0.00 -0.98 0.49 105.19 110.75 2oqs n GLY 19 Ca 0.00 -1.89 -0.40 0.00 0.00 0.00 0.00 46.02 43.73 2oqs n GLY 19 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2oqs s VAL 20 N -2.82 2.57 0.00 1.61 -7.23 -1.26 0.68 120.40 113.95 2oqs s VAL 20 Ca 0.00 0.53 0.00 0.00 -1.81 0.00 0.00 61.98 60.70 2oqs s VAL 20 Cb 0.00 -3.32 0.00 0.00 0.56 0.00 0.00 36.38 33.62 2oqs s VAL 20 CO 0.00 0.10 0.00 0.61 -0.31 0.00 0.00 175.10 175.50 2oqs n GLY 21 N 0.68 3.06 0.61 2.32 0.00 -1.26 -4.61 105.19 105.98 2oqs n GLY 21 Ca 0.02 0.00 0.02 0.00 0.00 0.00 0.00 46.02 46.06 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 0.42 -4.73 1.61 6.94 -0.97 -5.12 115.26 113.41 2oqs n ASN 22 Ca 0.00 -2.15 -0.38 0.00 -0.02 0.00 0.00 54.58 52.03 2oqs n ASN 22 Cb 0.00 -0.25 0.05 0.00 -2.36 0.00 0.00 39.78 37.23 2oqs n ASN 22 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 2oqs n GLN 23 N -0.10 1.41 0.04 -3.83 6.02 0.22 -2.90 117.38 118.25 2oqs n GLN 23 Ca 0.03 0.53 0.01 0.00 -0.01 0.00 0.00 57.00 57.56 2oqs n GLN 23 Cb 0.76 -2.54 -0.07 0.00 1.02 0.00 0.00 30.24 29.41 2oqs n GLN 23 CO 0.00 0.00 0.00 1.25 -1.01 0.00 0.00 177.06 177.30 2oqs h HIS 24 N 1.01 0.00 -3.15 1.08 -0.00 -1.83 -3.45 115.15 108.81 2oqs h HIS 24 Ca -0.51 0.00 -0.19 0.00 -0.00 0.00 0.00 60.37 59.67 2oqs h HIS 24 Cb 1.32 0.00 -0.28 0.00 -0.00 0.00 0.00 27.41 28.45 2oqs h HIS 24 CO 0.43 0.52 -0.49 -1.50 -0.00 0.00 0.00 177.93 176.90 2oqs s ILE 25 N -2.97 -0.02 -0.15 6.26 1.10 -1.26 -5.07 121.20 119.09 2oqs s ILE 25 Ca -0.02 0.07 -0.36 0.00 -0.51 0.00 0.00 60.65 59.83 2oqs s ILE 25 Cb 0.09 -0.33 -0.13 0.00 0.15 0.00 0.00 42.46 42.24 2oqs s ILE 25 CO 0.81 0.03 1.85 -2.65 -2.11 0.00 0.00 174.94 172.86 2oqs n PRO 26 N 3.54 1.85 0.00 3.50 -0.02 -1.26 -2.31 135.00 140.30 2oqs n PRO 26 Ca -0.19 0.68 0.00 0.00 -2.02 0.00 0.00 63.50 61.97 2oqs n PRO 26 Cb 0.56 -2.48 0.00 0.00 -0.02 0.00 0.00 33.50 31.56 2oqs n PRO 26 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2oqs n GLY 27 N 4.38 2.64 3.55 -1.23 0.00 -1.26 -4.98 105.19 108.29 2oqs n GLY 27 Ca 0.24 -0.61 -0.43 0.00 0.00 0.00 0.00 46.02 45.22 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 6.43 -0.06 1.61 1.01 -0.98 -4.89 116.67 119.79 2oqs s ASP 28 Ca 0.00 -0.07 0.07 0.00 0.71 0.00 0.00 52.55 53.26 2oqs s ASP 28 Cb 0.00 -2.46 0.29 0.00 1.01 0.00 0.00 42.92 41.76 2oqs s ASP 28 CO 0.00 -1.18 1.07 0.59 0.21 0.00 0.00 175.17 175.86 2oqs n ASN 29 N 7.45 2.32 -3.52 0.27 3.02 -1.26 -4.03 115.26 119.51 2oqs n ASN 29 Ca 0.05 -2.22 -0.28 0.00 -0.03 0.00 0.00 54.58 52.10 2oqs n ASN 29 Cb 0.48 -0.42 0.23 0.00 -0.61 0.00 0.00 39.78 39.46 2oqs n ASN 29 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 2oqs n SER 30 N 0.28 -1.72 -4.45 6.41 7.64 -1.25 -2.31 113.62 118.21 2oqs n SER 30 Ca 0.10 -1.17 -0.43 0.00 1.01 0.00 0.00 58.87 58.38 2oqs n SER 30 Cb 0.47 -0.94 -0.10 0.00 -1.01 0.00 0.00 64.21 62.63 2oqs n SER 30 CO 0.00 0.00 0.00 -0.63 -3.01 0.00 0.00 175.04 171.40 2oqs s ILE 31 N -2.97 5.24 -0.02 0.44 -1.09 -0.72 -4.11 121.20 117.97 2oqs s ILE 31 Ca 0.67 -0.68 0.01 0.00 -2.23 0.00 0.00 60.65 58.41 2oqs s ILE 31 Cb -0.06 -3.96 -0.04 0.00 -1.58 0.00 0.00 42.46 36.83 2oqs s ILE 31 CO 0.51 -0.35 0.01 -0.31 -1.23 0.00 0.00 174.94 173.57 2oqs s TYR 32 N 1.71 3.12 0.01 3.97 1.51 -0.78 0.70 117.35 127.58 2oqs s TYR 32 Ca 0.05 0.12 -0.30 0.00 -1.01 0.00 0.00 57.07 55.93 2oqs s TYR 32 Cb -0.19 -1.70 -0.05 0.00 -0.11 0.00 0.00 41.96 39.90 2oqs s TYR 32 CO 0.10 0.47 1.24 0.08 -1.11 0.00 0.00 175.55 176.34 2oqs s VAL 33 N -1.05 4.02 -0.17 0.71 1.01 -1.21 0.25 120.40 123.96 2oqs s VAL 33 Ca 0.19 1.41 0.14 0.00 0.00 0.00 0.00 61.98 63.72 2oqs s VAL 33 Cb -0.12 -3.91 -0.24 0.00 0.00 0.00 0.00 36.38 32.12 2oqs s VAL 33 CO 0.09 0.05 0.19 0.35 0.00 0.00 0.00 175.10 175.78 2oqs n THR 34 N 4.30 1.47 -3.64 3.92 -2.24 -0.96 -3.98 114.28 113.16 2oqs n THR 34 Ca 0.11 -0.81 -0.03 0.00 -2.27 0.00 0.00 64.05 61.05 2oqs n THR 34 Cb 0.46 -0.75 -0.05 0.00 -2.10 0.00 0.00 70.33 67.88 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 -2.52 0.62 -0.25 -0.78 1.02 -1.26 -4.96 119.74 111.61 2oqs s LYS 35 Ca -0.12 1.35 -0.10 0.00 0.02 0.00 0.00 55.97 57.12 2oqs s LYS 35 Cb 0.07 0.58 -0.04 0.00 -0.52 0.00 0.00 37.83 37.92 2oqs s LYS 35 CO 0.80 -0.18 0.14 0.42 -0.92 0.00 0.00 175.35 175.62 2oqs s ILE 36 N 2.40 5.07 0.36 2.17 1.01 -1.26 0.63 121.20 131.57 2oqs s ILE 36 Ca -0.07 0.08 -0.26 0.00 0.00 0.00 0.00 60.65 60.40 2oqs s ILE 36 Cb -0.09 -3.38 -0.09 0.00 0.01 0.00 0.00 42.46 38.91 2oqs s ILE 36 CO -0.19 0.32 1.11 -0.63 0.00 0.00 0.00 174.94 175.55 2oqs s ILE 37 N 1.40 3.42 0.43 2.92 1.01 0.17 -4.95 121.20 125.60 2oqs s ILE 37 Ca 0.07 1.22 -0.24 0.00 0.00 0.00 0.00 60.65 61.70 2oqs s ILE 37 Cb -0.15 -3.70 -0.11 0.00 0.01 0.00 0.00 42.46 38.52 2oqs s ILE 37 CO 0.07 0.14 0.94 1.21 0.00 0.00 0.00 174.94 177.29 2oqs n GLU 38 N 0.35 1.20 -2.04 2.79 2.13 -1.26 -1.62 120.64 122.20 2oqs n GLU 38 Ca 0.03 0.43 -0.16 0.00 0.66 0.00 0.00 57.16 58.12 2oqs n GLU 38 Cb 0.47 -1.96 -0.03 0.00 0.27 0.00 0.00 31.44 30.18 2oqs n GLU 38 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 2oqs n GLY 39 N 1.28 0.31 3.95 8.31 0.00 -1.26 -4.96 105.19 112.83 2oqs n GLY 39 Ca 0.10 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.87 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 -2.17 1.74 0.21 -0.02 0.00 -0.64 -4.73 107.32 101.72 2oqs s GLY 40 Ca 0.00 -1.23 -0.10 0.00 0.00 0.00 0.00 44.72 43.38 2oqs s GLY 40 CO 0.00 -0.77 1.68 0.00 0.00 0.00 0.00 173.10 174.01 2oqs h ALA 41 N -0.57 0.65 0.12 3.20 0.00 0.22 0.43 119.26 123.32 2oqs h ALA 41 Ca -0.42 0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.65 2oqs h ALA 41 Cb 1.29 0.27 0.00 0.00 0.00 0.00 0.00 17.79 19.35 2oqs h ALA 41 CO 0.51 -0.37 -0.06 0.00 0.00 0.00 0.00 179.25 179.34 2oqs h ALA 42 N 1.53 -0.17 -0.66 0.00 0.00 -1.88 -1.72 119.26 116.36 2oqs h ALA 42 Ca 0.32 -0.25 0.11 0.00 0.00 0.00 0.00 54.91 55.09 2oqs h ALA 42 Cb 0.51 0.06 -0.08 0.00 0.00 0.00 0.00 17.79 18.29 2oqs h ALA 42 CO -0.48 -0.27 0.25 1.25 0.00 0.00 0.00 179.25 180.00 2oqs h HIS 43 N -0.81 0.44 -0.21 0.00 6.17 -1.72 0.21 115.15 119.22 2oqs h HIS 43 Ca -0.02 0.03 -0.20 0.00 0.71 0.00 0.00 60.37 60.89 2oqs h HIS 43 Cb 0.55 -0.09 0.00 0.00 2.52 0.00 0.00 27.41 30.39 2oqs h HIS 43 CO 0.10 0.09 -0.67 0.87 0.71 0.00 0.00 177.93 179.03 2oqs h LYS 44 N 0.43 0.80 0.16 5.26 1.79 -0.24 -3.31 116.57 121.46 2oqs h LYS 44 Ca 0.34 -0.58 -0.01 0.00 -2.18 0.00 0.00 60.65 58.23 2oqs h LYS 44 Cb 0.46 0.10 0.00 0.00 -1.58 0.00 0.00 32.23 31.21 2oqs h LYS 44 CO -0.34 1.20 -0.08 0.22 -1.08 0.00 0.00 179.45 179.37 2oqs h ASP 45 N 0.58 -0.18 0.00 0.86 3.58 -0.70 -3.48 116.42 117.08 2oqs h ASP 45 Ca -0.02 -0.23 0.00 0.00 0.42 0.00 0.00 57.03 57.20 2oqs h ASP 45 Cb 1.28 0.05 0.00 0.00 1.72 0.00 0.00 39.33 42.38 2oqs h ASP 45 CO 0.14 0.14 0.00 0.61 -2.88 0.00 0.00 179.24 177.25 2oqs n GLY 46 N -0.33 3.00 0.23 -0.78 0.00 0.69 -4.90 105.19 103.10 2oqs n GLY 46 Ca -0.09 -0.05 -0.08 0.00 0.00 0.00 0.00 46.02 45.80 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 0.00 0.75 -5.54 1.61 1.63 -1.93 -3.41 116.57 109.68 2oqs h LYS 47 Ca 0.00 -0.14 -0.60 0.00 -0.85 0.00 0.00 60.65 59.06 2oqs h LYS 47 Cb 0.00 -0.12 -0.11 0.00 -0.60 0.00 0.00 32.23 31.40 2oqs h LYS 47 CO 0.00 0.67 0.11 -1.17 -3.45 0.00 0.00 179.45 175.61 2oqs s LEU 48 N -9.76 4.09 0.02 5.20 0.20 -1.26 -5.05 118.68 112.12 2oqs s LEU 48 Ca -0.13 0.73 0.03 0.00 0.69 0.00 0.00 54.13 55.45 2oqs s LEU 48 Cb 0.11 -2.83 -0.02 0.00 -0.43 0.00 0.00 46.19 43.03 2oqs s LEU 48 CO 0.78 -0.31 -0.09 0.00 -0.29 0.00 0.00 176.35 176.43 2oqs s GLN 49 N 2.22 0.65 0.26 1.98 0.00 -1.26 -4.49 119.66 119.01 2oqs s GLN 49 Ca 0.26 -0.55 -0.26 0.00 -0.00 0.00 0.00 55.36 54.81 2oqs s GLN 49 Cb -0.16 -0.57 -0.16 0.00 0.00 0.00 0.00 33.01 32.12 2oqs s GLN 49 CO 0.09 0.14 0.45 0.44 0.00 0.00 0.00 175.29 176.41 2oqs n ILE 50 N 2.16 1.69 0.00 3.63 -6.64 -1.26 -2.50 119.36 116.44 2oqs n ILE 50 Ca -0.18 -0.50 0.00 0.00 -1.77 0.00 0.00 62.75 60.30 2oqs n ILE 50 Cb 0.56 -0.07 0.00 0.00 -1.44 0.00 0.00 39.64 38.69 2oqs n ILE 50 CO 0.00 0.00 0.00 0.61 -1.77 0.00 0.00 176.55 175.39 2oqs n GLY 51 N 2.03 3.11 3.80 3.28 0.00 -1.26 -5.05 105.19 111.10 2oqs n GLY 51 Ca 0.16 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.85 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 -1.03 5.87 0.09 1.61 1.47 -1.04 -4.93 116.67 118.70 2oqs s ASP 52 Ca 0.00 1.85 0.07 0.00 1.18 0.00 0.00 52.55 55.65 2oqs s ASP 52 Cb 0.00 -2.54 -0.04 0.00 -0.34 0.00 0.00 42.92 40.00 2oqs s ASP 52 CO 0.00 -1.11 -0.13 -1.59 0.68 0.00 0.00 175.17 173.02 2oqs s LYS 53 N -3.91 2.05 -0.37 2.11 0.00 -1.26 -3.31 119.74 115.06 2oqs s LYS 53 Ca 0.65 -1.04 -0.16 0.00 0.00 0.00 0.00 55.97 55.42 2oqs s LYS 53 Cb -0.16 -2.25 -0.00 0.00 0.00 0.00 0.00 37.83 35.41 2oqs s LYS 53 CO 0.34 0.51 0.37 -1.17 0.00 0.00 0.00 175.35 175.40 2oqs s LEU 54 N -2.05 4.60 -0.13 2.77 0.20 0.22 -3.60 118.68 120.68 2oqs s LEU 54 Ca 0.19 -0.40 -0.25 0.00 0.69 0.00 0.00 54.13 54.36 2oqs s LEU 54 Cb -0.11 -2.32 -0.22 0.00 -0.43 0.00 0.00 46.19 43.11 2oqs s LEU 54 CO 0.11 -0.40 0.70 0.25 -0.29 0.00 0.00 176.35 176.72 2oqs h LEU 55 N 8.80 -0.00 -7.08 -0.68 5.85 0.40 -3.26 115.31 119.33 2oqs h LEU 55 Ca -0.29 -0.84 -0.03 0.00 0.84 0.00 0.00 57.88 57.56 2oqs h LEU 55 Cb 1.13 0.00 -0.13 0.00 0.37 0.00 0.00 40.66 42.03 2oqs h LEU 55 CO 0.72 0.90 0.15 0.00 -0.34 0.00 0.00 178.44 179.87 2oqs s ALA 56 N -2.39 -1.49 -0.18 1.25 0.00 -0.52 -0.25 121.76 118.19 2oqs s ALA 56 Ca -0.16 0.49 -0.07 0.00 0.00 0.00 0.00 51.96 52.21 2oqs s ALA 56 Cb -0.02 0.74 0.08 0.00 0.00 0.00 0.00 23.12 23.91 2oqs s ALA 56 CO 0.60 -0.69 0.39 0.54 0.00 0.00 0.00 175.76 176.60 2oqs s VAL 57 N -3.42 -0.40 -1.17 0.00 0.11 0.29 0.13 120.40 115.93 2oqs s VAL 57 Ca -0.00 0.16 -0.02 0.00 -2.93 0.00 0.00 61.98 59.18 2oqs s VAL 57 Cb -0.00 -0.61 0.00 0.00 -1.53 0.00 0.00 36.38 34.24 2oqs s VAL 57 CO -0.10 0.07 0.33 0.59 -3.33 0.00 0.00 175.10 172.65 2oqs n ASN 58 N 4.99 -4.79 0.00 3.54 5.03 -1.07 -2.30 115.26 120.66 2oqs n ASN 58 Ca -0.13 -0.16 0.00 0.00 0.87 0.00 0.00 54.58 55.16 2oqs n ASN 58 Cb 0.51 -3.72 0.00 0.00 -1.02 0.00 0.00 39.78 35.55 2oqs n ASN 58 CO 0.00 0.00 0.00 0.59 -1.83 0.00 0.00 177.26 176.02 2oqs n ASN 59 N -1.21 0.00 -4.84 6.41 4.13 -1.26 -5.03 115.26 113.46 2oqs n ASN 59 Ca -0.11 0.00 -0.35 0.00 1.68 0.00 0.00 54.58 55.80 2oqs n ASN 59 Cb 0.60 0.00 -0.06 0.00 -1.54 0.00 0.00 39.78 38.78 2oqs n ASN 59 CO 0.00 0.00 0.00 0.68 0.28 0.00 0.00 177.26 178.22 2oqs s VAL 60 N -1.96 4.85 -0.05 2.41 -7.23 -0.97 -5.06 120.40 112.38 2oqs s VAL 60 Ca 0.00 0.84 -0.26 0.00 -1.81 0.00 0.00 61.98 60.76 2oqs s VAL 60 Cb 0.00 -3.74 -0.03 0.00 0.56 0.00 0.00 36.38 33.17 2oqs s VAL 60 CO 0.00 0.24 0.80 0.00 -0.31 0.00 0.00 175.10 175.83 2oqs n LEU 62 N 3.92 5.77 -0.01 0.00 7.94 0.66 -4.37 117.00 130.90 2oqs n LEU 62 Ca 0.01 -3.46 0.03 0.00 -1.11 0.00 0.00 56.01 51.48 2oqs n LEU 62 Cb 0.51 -0.74 -0.08 0.00 0.53 0.00 0.00 43.42 43.64 2oqs n LEU 62 CO 0.49 0.98 -0.67 1.21 -1.11 0.00 0.00 177.39 178.29 2oqs n GLU 63 N -0.74 0.80 -2.46 1.96 2.13 -1.22 -1.76 120.64 119.34 2oqs n GLU 63 Ca 0.45 -0.08 -0.20 0.00 0.66 0.00 0.00 57.16 58.00 2oqs n GLU 63 Cb 1.39 -1.25 0.02 0.00 0.27 0.00 0.00 31.44 31.86 2oqs n GLU 63 CO 0.00 0.00 0.00 0.39 -0.41 0.00 0.00 177.13 177.11 2oqs n GLU 64 N -1.98 2.79 -4.16 5.31 4.71 -1.26 -3.86 120.64 122.18 2oqs n GLU 64 Ca -0.05 -4.06 -0.10 0.00 -0.01 0.00 0.00 57.16 52.94 2oqs n GLU 64 Cb 0.40 -1.97 -0.10 0.00 -1.01 0.00 0.00 31.44 28.77 2oqs n GLU 64 CO 0.00 0.00 0.00 0.14 0.09 0.00 0.00 177.13 177.36 2oqs s VAL 65 N -4.63 0.63 1.07 2.62 -7.23 -1.26 -5.12 120.40 106.49 2oqs s VAL 65 Ca 0.42 -1.90 -0.15 0.00 -1.81 0.00 0.00 61.98 58.54 2oqs s VAL 65 Cb 0.41 -1.64 0.22 0.00 0.56 0.00 0.00 36.38 35.93 2oqs s VAL 65 CO -0.07 -0.88 1.11 -0.89 -0.31 0.00 0.00 175.10 174.05 2oqs s THR 66 N -3.61 1.87 0.26 5.32 2.01 -1.26 -3.30 115.64 116.92 2oqs s THR 66 Ca 0.11 0.00 -0.05 0.00 0.31 0.00 0.00 61.69 62.06 2oqs s THR 66 Cb 0.05 -2.51 0.26 0.00 0.01 0.00 0.00 72.50 70.31 2oqs s THR 66 CO -0.05 0.00 1.94 -0.74 -0.69 0.00 0.00 174.62 175.08 2oqs h HIS 67 N -2.12 1.21 -0.64 4.92 2.76 -0.27 -2.41 115.15 118.59 2oqs h HIS 67 Ca -0.51 0.03 0.11 0.00 -2.20 0.00 0.00 60.37 57.80 2oqs h HIS 67 Cb 1.32 -0.41 -0.08 0.00 1.55 0.00 0.00 27.41 29.79 2oqs h HIS 67 CO -0.55 0.76 0.21 0.93 -1.30 0.00 0.00 177.93 177.98 2oqs h GLU 68 N 1.30 0.35 -0.44 5.26 4.39 -1.92 0.28 114.58 123.80 2oqs h GLU 68 Ca 0.35 -0.02 -0.04 0.00 0.34 0.00 0.00 59.36 59.99 2oqs h GLU 68 Cb -0.15 -0.08 -0.02 0.00 -0.10 0.00 0.00 28.75 28.40 2oqs h GLU 68 CO -0.08 0.23 0.10 0.93 -1.16 0.00 0.00 179.01 179.04 2oqs h GLU 69 N 0.36 0.66 -0.78 2.33 4.39 -1.79 0.34 114.58 120.09 2oqs h GLU 69 Ca 0.34 -0.12 -0.00 0.00 0.34 0.00 0.00 59.36 59.91 2oqs h GLU 69 Cb 0.48 -0.11 -0.04 0.00 -0.10 0.00 0.00 28.75 28.99 2oqs h GLU 69 CO -0.37 0.61 0.47 0.00 -1.16 0.00 0.00 179.01 178.56 2oqs h ALA 70 N 1.47 0.99 0.20 3.43 0.00 -0.68 -0.30 119.26 124.37 2oqs h ALA 70 Ca 0.15 -0.09 -0.31 0.00 0.00 0.00 0.00 54.91 54.66 2oqs h ALA 70 Cb 0.25 -0.31 0.02 0.00 0.00 0.00 0.00 17.79 17.75 2oqs h ALA 70 CO -0.00 0.46 -1.40 0.28 0.00 0.00 0.00 179.25 178.59 2oqs h VAL 71 N 1.07 1.36 -0.39 0.00 2.07 -0.88 -2.84 116.25 116.63 2oqs h VAL 71 Ca 0.28 -2.85 -0.05 0.00 0.82 0.00 0.00 66.70 64.90 2oqs h VAL 71 Cb -0.04 2.99 -0.02 0.00 -1.52 0.00 0.00 31.29 32.70 2oqs h VAL 71 CO -0.05 0.85 0.05 0.74 0.02 0.00 0.00 177.57 179.18 2oqs h THR 72 N 0.11 1.20 0.13 2.57 2.02 -0.17 0.11 112.91 118.88 2oqs h THR 72 Ca -0.21 -0.75 -0.28 0.00 0.77 0.00 0.00 66.41 65.94 2oqs h THR 72 Cb 2.09 0.84 0.01 0.00 -1.74 0.00 0.00 68.15 69.35 2oqs h THR 72 CO 0.24 0.27 -1.23 0.00 0.37 0.00 0.00 175.52 175.17 2oqs h ALA 73 N 1.48 0.10 -0.15 6.16 0.00 -1.14 -1.96 119.26 123.74 2oqs h ALA 73 Ca 0.13 -0.84 -0.15 0.00 0.00 0.00 0.00 54.91 54.05 2oqs h ALA 73 Cb 0.29 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.11 2oqs h ALA 73 CO 0.00 0.88 -0.52 -0.07 0.00 0.00 0.00 179.25 179.54 2oqs h LEU 74 N 0.13 0.48 -0.22 0.00 -0.00 -1.29 -2.93 115.31 111.48 2oqs h LEU 74 Ca -0.15 -0.25 -0.01 0.00 -0.00 0.00 0.00 57.88 57.47 2oqs h LEU 74 Cb 1.93 -0.14 -0.00 0.00 -0.00 0.00 0.00 40.66 42.45 2oqs h LEU 74 CO 0.21 0.92 -0.06 0.07 -0.00 0.00 0.00 178.44 179.58 2oqs h LYS 75 N 0.34 0.00 -3.50 1.13 2.10 -0.83 -3.38 116.57 112.43 2oqs h LYS 75 Ca 0.01 0.00 -0.64 0.00 -2.00 0.00 0.00 60.65 58.02 2oqs h LYS 75 Cb 1.04 0.00 0.01 0.00 -0.90 0.00 0.00 32.23 32.37 2oqs h LYS 75 CO 0.09 0.06 3.34 -1.71 -2.00 0.00 0.00 179.45 179.23 2oqs n ASN 76 N -3.12 6.18 -4.19 7.07 5.15 -0.74 -4.87 115.26 120.74 2oqs n ASN 76 Ca 0.03 -2.64 -0.25 0.00 -0.60 0.00 0.00 54.58 51.13 2oqs n ASN 76 Cb 0.52 -1.50 -0.15 0.00 -0.53 0.00 0.00 39.78 38.12 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 2.90 1.44 0.00 -0.44 -4.23 -1.26 -5.00 115.64 109.05 2oqs s THR 77 Ca 0.58 -0.89 0.00 0.00 -1.18 0.00 0.00 61.69 60.20 2oqs s THR 77 Cb 0.15 -1.22 0.00 0.00 1.34 0.00 0.00 72.50 72.77 2oqs s THR 77 CO -0.05 0.32 0.00 -1.20 -0.54 0.00 0.00 174.62 173.14 2oqs n SER 78 N 2.38 0.00 -0.09 3.99 7.64 -1.26 -5.02 113.62 121.25 2oqs n SER 78 Ca -0.16 0.00 -0.18 0.00 1.01 0.00 0.00 58.87 59.55 2oqs n SER 78 Cb 0.54 0.00 -0.06 0.00 -1.01 0.00 0.00 64.21 63.68 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 -1.61 1.60 -4.39 6.43 8.00 -1.26 -4.81 116.55 120.52 2oqs n ASP 79 Ca 0.00 0.27 -0.20 0.00 0.71 0.00 0.00 54.79 55.57 2oqs n ASP 79 Cb 0.00 -0.64 -0.10 0.00 -0.02 0.00 0.00 41.12 40.36 2oqs n ASP 79 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 2oqs s PHE 80 N -2.50 1.82 -0.07 1.24 0.40 -1.26 -0.91 117.98 116.70 2oqs s PHE 80 Ca -0.28 -0.66 -0.03 0.00 -0.60 0.00 0.00 56.93 55.37 2oqs s PHE 80 Cb 0.09 -0.96 0.04 0.00 0.51 0.00 0.00 43.02 42.70 2oqs s PHE 80 CO 0.36 0.30 0.12 0.54 0.70 0.00 0.00 175.22 177.24 2oqs s VAL 81 N -3.02 -0.20 -0.60 -0.44 0.11 -1.10 -4.89 120.40 110.27 2oqs s VAL 81 Ca 0.26 0.37 -0.17 0.00 -2.93 0.00 0.00 61.98 59.52 2oqs s VAL 81 Cb 0.02 -0.24 0.13 0.00 -1.53 0.00 0.00 36.38 34.75 2oqs s VAL 81 CO 0.09 0.15 0.63 -0.47 -3.33 0.00 0.00 175.10 172.18 2oqs s TYR 82 N 2.24 3.19 0.04 1.54 6.14 -1.26 -2.63 117.35 126.62 2oqs s TYR 82 Ca 0.04 -1.23 -0.19 0.00 0.64 0.00 0.00 57.07 56.33 2oqs s TYR 82 Cb -0.12 -3.91 -0.06 0.00 0.42 0.00 0.00 41.96 38.29 2oqs s TYR 82 CO -0.05 -1.15 0.56 -1.17 0.64 0.00 0.00 175.55 174.39 2oqs s LEU 83 N 1.94 4.48 -0.11 6.97 2.96 -0.96 -2.59 118.68 131.37 2oqs s LEU 83 Ca 0.09 1.20 0.04 0.00 -0.22 0.00 0.00 54.13 55.23 2oqs s LEU 83 Cb -0.25 -2.87 0.00 0.00 0.50 0.00 0.00 46.19 43.57 2oqs s LEU 83 CO 0.03 0.22 -0.23 -0.54 -1.32 0.00 0.00 176.35 174.50 2oqs s LYS 84 N -0.78 3.04 -0.02 1.98 -0.14 0.35 0.82 119.74 124.99 2oqs s LYS 84 Ca 0.29 -0.87 0.02 0.00 -1.36 0.00 0.00 55.97 54.05 2oqs s LYS 84 Cb -0.19 -2.34 0.00 0.00 -1.68 0.00 0.00 37.83 33.62 2oqs s LYS 84 CO 0.18 0.12 -0.07 0.14 -0.76 0.00 0.00 175.35 174.96 2oqs s VAL 85 N 0.48 0.62 0.16 3.17 -7.23 -0.03 0.10 120.40 117.67 2oqs s VAL 85 Ca -0.15 -0.27 0.03 0.00 -1.81 0.00 0.00 61.98 59.78 2oqs s VAL 85 Cb -0.17 -0.57 -0.04 0.00 0.56 0.00 0.00 36.38 36.17 2oqs s VAL 85 CO 0.06 0.20 0.24 0.00 -0.31 0.00 0.00 175.10 175.29 2oqs s ALA 86 N 0.23 3.85 -0.12 1.32 0.00 -1.24 -3.20 121.76 122.60 2oqs s ALA 86 Ca -0.03 -1.09 -0.06 0.00 0.00 0.00 0.00 51.96 50.77 2oqs s ALA 86 Cb -0.08 -1.66 -0.04 0.00 0.00 0.00 0.00 23.12 21.35 2oqs s ALA 86 CO 0.00 0.52 0.11 0.15 0.00 0.00 0.00 175.76 176.54 2oqs s LYS 87 N -3.23 3.41 0.72 0.00 3.01 -1.26 -4.52 119.74 117.88 2oqs s LYS 87 Ca 0.33 -0.20 -0.12 0.00 -1.01 0.00 0.00 55.97 54.98 2oqs s LYS 87 Cb -0.11 -3.13 0.03 0.00 -1.01 0.00 0.00 37.83 33.62 2oqs s LYS 87 CO 0.27 0.72 1.09 -1.25 0.51 0.00 0.00 175.35 176.69 2oqs s PRO 88 N -0.87 2.56 0.00 -1.68 0.04 -1.26 -4.99 135.00 128.80 2oqs s PRO 88 Ca 0.14 1.20 0.00 0.00 0.04 0.00 0.00 61.00 62.38 2oqs s PRO 88 Cb -0.12 -1.93 0.00 0.00 0.04 0.00 0.00 34.50 32.49 2oqs s PRO 88 CO 0.03 -1.41 0.00 0.25 0.04 0.00 0.00 177.00 175.91 2oqs n THR 89 N -3.07 0.00 0.00 1.26 -2.24 -1.26 -5.18 114.28 103.78 2oqs n THR 89 Ca 0.09 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.87 2oqs n THR 89 Cb 0.53 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.76 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 0.49 2.37 0.13 3.38 0.00 -1.26 -4.95 105.19 105.35 2oqs n GLY 90 Ca 0.00 -1.44 -0.18 0.00 0.00 0.00 0.00 46.02 44.40 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 0.00 0.58 0.00 1.61 4.64 -2.06 -3.57 113.55 114.74 2oqs h SER 91 Ca 0.00 -0.57 0.00 0.00 -0.47 0.00 0.00 61.79 60.75 2oqs h SER 91 Cb 0.00 -0.18 0.00 0.00 -0.31 0.00 0.00 62.40 61.91 2oqs h SER 91 CO 0.00 1.42 0.00 0.00 -0.87 0.00 0.00 176.83 177.38