#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qoa s THR 2 N 0.00 1.16 0.08 0.00 2.01 -1.26 -1.39 115.64 116.25 1qoa s THR 2 Ca 0.00 -0.47 0.06 0.00 0.31 0.00 0.00 61.69 61.59 1qoa s THR 2 Cb 0.00 -1.08 -0.04 0.00 0.01 0.00 0.00 72.50 71.39 1qoa s THR 2 CO 0.00 0.37 -0.08 -0.36 -0.69 0.00 0.00 174.62 173.86 1qoa s PHE 3 N 0.87 2.80 -0.02 4.92 0.08 0.11 -4.87 117.98 121.87 1qoa s PHE 3 Ca -0.10 -0.12 -0.27 0.00 0.12 0.00 0.00 56.93 56.55 1qoa s PHE 3 Cb -0.15 -1.48 -0.03 0.00 -0.57 0.00 0.00 43.02 40.78 1qoa s PHE 3 CO 0.01 0.42 0.87 0.21 -0.10 0.00 0.00 175.22 176.64 1qoa s LYS 4 N -2.08 4.52 -0.12 0.44 2.20 -1.26 -0.44 119.74 123.00 1qoa s LYS 4 Ca 0.21 1.21 0.01 0.00 -0.36 0.00 0.00 55.97 57.05 1qoa s LYS 4 Cb -0.11 -3.45 0.02 0.00 -1.51 0.00 0.00 37.83 32.77 1qoa s LYS 4 CO 0.13 0.01 -0.15 0.08 -0.36 0.00 0.00 175.35 175.06 1qoa s VAL 5 N 0.88 1.53 -0.25 4.02 1.01 -0.39 -0.14 120.40 127.08 1qoa s VAL 5 Ca 0.46 -0.65 -0.08 0.00 0.00 0.00 0.00 61.98 61.71 1qoa s VAL 5 Cb -0.20 -1.41 -0.03 0.00 0.00 0.00 0.00 36.38 34.74 1qoa s VAL 5 CO 0.24 0.45 0.09 -0.89 0.00 0.00 0.00 175.10 175.00 1qoa s THR 6 N 1.09 4.59 -0.28 3.92 2.01 0.13 -1.14 115.64 125.97 1qoa s THR 6 Ca -0.04 -0.08 -0.11 0.00 0.31 0.00 0.00 61.69 61.77 1qoa s THR 6 Cb -0.14 -3.14 -0.05 0.00 0.01 0.00 0.00 72.50 69.17 1qoa s THR 6 CO -0.04 0.34 0.20 -0.76 -0.69 0.00 0.00 174.62 173.67 1qoa s LEU 7 N 1.47 4.03 -0.16 4.42 1.43 0.47 -0.76 118.68 129.59 1qoa s LEU 7 Ca 0.06 0.01 0.00 0.00 -1.03 0.00 0.00 54.13 53.17 1qoa s LEU 7 Cb -0.15 -2.13 -0.00 0.00 0.03 0.00 0.00 46.19 43.94 1qoa s LEU 7 CO 0.05 -0.05 -0.15 -0.63 0.23 0.00 0.00 176.35 175.80 1qoa s ILE 8 N 1.72 2.69 -0.50 -0.59 1.01 -0.18 -0.42 121.20 124.93 1qoa s ILE 8 Ca 0.07 -0.76 -0.03 0.00 0.00 0.00 0.00 60.65 59.94 1qoa s ILE 8 Cb -0.16 -2.14 0.13 0.00 0.01 0.00 0.00 42.46 40.30 1qoa s ILE 8 CO 0.10 0.51 0.31 0.21 0.00 0.00 0.00 174.94 176.07 1qoa s ASN 9 N 0.84 5.24 0.10 3.58 3.84 -0.58 -0.78 114.94 127.18 1qoa s ASN 9 Ca -0.05 -2.39 -0.27 0.00 0.21 0.00 0.00 52.86 50.36 1qoa s ASN 9 Cb -0.15 -1.84 -0.11 0.00 -0.55 0.00 0.00 41.25 38.60 1qoa s ASN 9 CO -0.00 -0.47 1.66 -0.33 -2.79 0.00 0.00 177.10 175.16 1qoa h GLU 10 N 7.60 -0.43 -0.59 0.43 5.08 -1.86 1.18 114.58 125.99 1qoa h GLU 10 Ca -0.08 0.03 0.10 0.00 -1.00 0.00 0.00 59.36 58.41 1qoa h GLU 10 Cb 1.01 0.10 -0.08 0.00 0.50 0.00 0.00 28.75 30.27 1qoa h GLU 10 CO 0.71 -0.29 0.15 0.00 -1.00 0.00 0.00 179.01 178.58 1qoa h ALA 11 N 0.28 0.72 0.00 3.43 0.00 -1.94 -0.18 119.26 121.57 1qoa h ALA 11 Ca 0.01 0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.03 1qoa h ALA 11 Cb 0.43 0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.36 1qoa h ALA 11 CO -0.07 -0.27 -0.15 0.39 0.00 0.00 0.00 179.25 179.14 1qoa n GLU 12 N -5.09 0.18 -1.95 0.00 -0.58 -0.88 -4.92 120.64 107.40 1qoa n GLU 12 Ca 0.08 0.12 -0.09 0.00 -0.42 0.00 0.00 57.16 56.85 1qoa n GLU 12 Cb 0.30 -1.68 -0.01 0.00 -0.57 0.00 0.00 31.44 29.48 1qoa n GLU 12 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1qoa n GLY 13 N 1.38 0.26 3.79 0.62 0.00 0.40 -5.02 105.19 106.61 1qoa n GLY 13 Ca 0.06 -0.52 -0.22 0.00 0.00 0.00 0.00 46.02 45.33 1qoa n GLY 13 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1qoa s THR 14 N -2.44 4.07 -0.10 2.61 -4.23 -0.49 -4.96 115.64 110.10 1qoa s THR 14 Ca 0.00 -1.52 -0.04 0.00 -1.18 0.00 0.00 61.69 58.95 1qoa s THR 14 Cb 0.00 -3.24 0.05 0.00 1.34 0.00 0.00 72.50 70.65 1qoa s THR 14 CO 0.00 -0.33 0.19 -0.75 -0.54 0.00 0.00 174.62 173.20 1qoa s LYS 15 N -3.83 0.07 0.01 3.99 2.20 -1.26 -1.53 119.74 119.40 1qoa s LYS 15 Ca 0.34 0.61 0.07 0.00 -0.36 0.00 0.00 55.97 56.63 1qoa s LYS 15 Cb -0.07 -0.19 -0.02 0.00 -1.51 0.00 0.00 37.83 36.04 1qoa s LYS 15 CO 0.24 -0.29 -0.20 -1.01 -0.36 0.00 0.00 175.35 173.73 1qoa s HIS 16 N 2.26 1.79 -0.10 4.03 3.76 0.44 -4.95 115.29 122.52 1qoa s HIS 16 Ca 0.02 -0.36 0.02 0.00 -0.15 0.00 0.00 55.06 54.60 1qoa s HIS 16 Cb -0.12 -1.11 -0.01 0.00 1.11 0.00 0.00 32.58 32.45 1qoa s HIS 16 CO -0.07 0.03 -0.18 -1.21 -0.85 0.00 0.00 174.74 172.46 1qoa s GLU 17 N -0.82 3.02 0.22 1.40 2.02 -1.26 0.18 118.70 123.46 1qoa s GLU 17 Ca 0.07 -0.77 0.04 0.00 0.02 0.00 0.00 54.97 54.33 1qoa s GLU 17 Cb -0.08 -2.44 -0.05 0.00 0.10 0.00 0.00 34.13 31.66 1qoa s GLU 17 CO 0.00 0.30 -0.02 0.96 0.02 0.00 0.00 175.26 176.53 1qoa s ILE 18 N 0.08 1.08 -0.13 -1.63 -4.36 -0.29 -4.99 121.20 110.95 1qoa s ILE 18 Ca -0.08 -2.04 -0.00 0.00 -0.26 0.00 0.00 60.65 58.27 1qoa s ILE 18 Cb -0.15 -2.27 -0.02 0.00 1.25 0.00 0.00 42.46 41.28 1qoa s ILE 18 CO 0.05 -0.39 -0.12 -1.61 0.24 0.00 0.00 174.94 173.11 1qoa s GLU 19 N -3.84 3.38 -0.04 0.37 0.41 -1.26 -1.26 118.70 116.46 1qoa s GLU 19 Ca 0.27 -0.67 0.02 0.00 -0.41 0.00 0.00 54.97 54.18 1qoa s GLU 19 Cb 0.05 -2.65 0.01 0.00 -1.78 0.00 0.00 34.13 29.76 1qoa s GLU 19 CO 0.07 0.24 -0.10 0.08 -0.49 0.00 0.00 175.26 175.06 1qoa s VAL 20 N 0.30 0.91 0.58 2.63 1.01 0.41 -4.93 120.40 121.31 1qoa s VAL 20 Ca -0.09 -0.39 -0.18 0.00 0.00 0.00 0.00 61.98 61.31 1qoa s VAL 20 Cb -0.16 -0.83 -0.04 0.00 0.00 0.00 0.00 36.38 35.35 1qoa s VAL 20 CO 0.05 0.29 1.13 -2.84 0.00 0.00 0.00 175.10 173.73 1qoa s PRO 21 N 0.43 3.17 0.27 2.72 0.02 -1.26 0.08 135.00 140.43 1qoa s PRO 21 Ca -0.08 1.56 0.21 0.00 0.02 0.00 0.00 61.00 62.70 1qoa s PRO 21 Cb -0.12 -1.99 1.02 0.00 0.02 0.00 0.00 34.50 33.44 1qoa s PRO 21 CO 0.02 -0.98 1.63 -0.40 -0.33 0.00 0.00 177.00 176.93 1qoa n ASP 22 N -1.64 0.54 -0.62 2.53 5.68 -0.48 -1.81 116.55 120.75 1qoa n ASP 22 Ca 0.11 0.71 0.05 0.00 -0.50 0.00 0.00 54.79 55.16 1qoa n ASP 22 Cb 0.51 -0.80 0.19 0.00 -1.14 0.00 0.00 41.12 39.89 1qoa n ASP 22 CO 0.00 0.00 0.00 -0.90 -1.33 0.00 0.00 177.20 174.97 1qoa n ASP 23 N -2.18 2.34 -4.09 -1.12 5.75 -1.26 -4.74 116.55 111.25 1qoa n ASP 23 Ca -0.00 -3.54 -0.23 0.00 -0.01 0.00 0.00 54.79 51.01 1qoa n ASP 23 Cb 0.10 -0.53 -0.16 0.00 -1.03 0.00 0.00 41.12 39.50 1qoa n ASP 23 CO 0.00 0.00 0.00 -0.70 -0.11 0.00 0.00 177.20 176.39 1qoa s GLU 24 N -3.09 1.37 0.50 0.11 2.12 -0.75 -5.12 118.70 113.84 1qoa s GLU 24 Ca 0.38 -0.49 -0.22 0.00 0.36 0.00 0.00 54.97 55.00 1qoa s GLU 24 Cb 0.35 -1.24 -0.06 0.00 0.26 0.00 0.00 34.13 33.44 1qoa s GLU 24 CO -0.01 0.22 1.28 0.71 -0.54 0.00 0.00 175.26 176.92 1qoa s TYR 25 N 0.01 2.56 0.21 5.30 2.02 -1.26 -4.48 117.35 121.70 1qoa s TYR 25 Ca -0.01 1.44 -0.09 0.00 -0.37 0.00 0.00 57.07 58.04 1qoa s TYR 25 Cb -0.09 -3.62 0.23 0.00 -0.40 0.00 0.00 41.96 38.08 1qoa s TYR 25 CO 0.01 -2.28 1.84 0.82 -1.57 0.00 0.00 175.55 174.37 1qoa h ILE 26 N 1.68 1.06 -0.10 2.71 2.04 -1.31 -2.36 117.51 121.23 1qoa h ILE 26 Ca -0.50 -0.29 0.02 0.00 1.00 0.00 0.00 64.86 65.09 1qoa h ILE 26 Cb 1.28 0.14 -0.02 0.00 -0.74 0.00 0.00 36.82 37.47 1qoa h ILE 26 CO 0.59 0.15 -0.03 0.25 0.00 0.00 0.00 178.15 179.12 1qoa h LEU 27 N 0.85 -0.10 -0.39 1.44 5.85 -1.77 -0.93 115.31 120.26 1qoa h LEU 27 Ca 0.30 0.03 0.06 0.00 0.84 0.00 0.00 57.88 59.11 1qoa h LEU 27 Cb 0.08 0.06 -0.05 0.00 0.37 0.00 0.00 40.66 41.12 1qoa h LEU 27 CO -0.14 -0.03 0.08 0.44 -0.34 0.00 0.00 178.44 178.45 1qoa h ASP 28 N -0.00 0.00 -0.70 1.25 5.19 -1.81 -1.71 116.42 118.65 1qoa h ASP 28 Ca 0.05 0.07 -0.01 0.00 -0.62 0.00 0.00 57.03 56.52 1qoa h ASP 28 Cb 0.08 0.09 -0.03 0.00 0.18 0.00 0.00 39.33 39.64 1qoa h ASP 28 CO -0.10 0.04 0.41 0.00 -3.12 0.00 0.00 179.24 176.47 1qoa h ALA 29 N 1.30 0.89 -0.55 3.45 0.00 -1.10 -2.23 119.26 121.02 1qoa h ALA 29 Ca 0.19 -0.09 -0.00 0.00 0.00 0.00 0.00 54.91 55.01 1qoa h ALA 29 Cb 0.23 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 17.71 1qoa h ALA 29 CO -0.25 0.38 0.33 0.00 0.00 0.00 0.00 179.25 179.71 1qoa h ALA 30 N 1.21 0.70 -0.49 0.00 0.00 -0.66 -1.16 119.26 118.87 1qoa h ALA 30 Ca 0.25 -0.07 -0.07 0.00 0.00 0.00 0.00 54.91 55.03 1qoa h ALA 30 Cb -0.01 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.54 1qoa h ALA 30 CO -0.05 0.18 0.05 0.93 0.00 0.00 0.00 179.25 180.36 1qoa h GLU 31 N 0.74 0.83 -0.44 0.00 5.08 -1.18 0.16 114.58 119.76 1qoa h GLU 31 Ca 0.20 -0.24 0.00 0.00 -1.00 0.00 0.00 59.36 58.32 1qoa h GLU 31 Cb -0.02 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.12 1qoa h GLU 31 CO -0.04 0.85 0.27 0.93 -1.00 0.00 0.00 179.01 180.02 1qoa h GLU 32 N 0.69 0.59 -0.04 2.33 5.08 -1.12 -1.23 114.58 120.88 1qoa h GLU 32 Ca 0.14 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.46 1qoa h GLU 32 Cb 0.44 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.57 1qoa h GLU 32 CO 0.02 0.40 0.00 1.04 -1.00 0.00 0.00 179.01 179.47 1qoa n GLN 33 N -4.45 1.35 0.00 2.33 6.02 -0.46 -4.91 117.38 117.25 1qoa n GLN 33 Ca 0.04 -0.51 0.00 0.00 -0.01 0.00 0.00 57.00 56.51 1qoa n GLN 33 Cb 0.07 -1.42 0.00 0.00 1.02 0.00 0.00 30.24 29.91 1qoa n GLN 33 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1qoa n GLY 34 N 1.03 0.97 3.05 1.08 0.00 -0.46 -5.05 105.19 105.81 1qoa n GLY 34 Ca 0.19 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.89 1qoa n GLY 34 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1qoa s TYR 35 N -2.00 2.73 -0.00 1.61 2.02 0.49 -4.99 117.35 117.21 1qoa s TYR 35 Ca 0.00 -1.77 -0.30 0.00 -0.37 0.00 0.00 57.07 54.63 1qoa s TYR 35 Cb 0.00 -1.80 -0.04 0.00 -0.40 0.00 0.00 41.96 39.72 1qoa s TYR 35 CO 0.00 -0.79 1.14 -0.51 -1.57 0.00 0.00 175.55 173.81 1qoa s ASP 36 N 1.29 7.15 0.15 2.29 1.01 -1.26 -3.07 116.67 124.23 1qoa s ASP 36 Ca -0.01 1.83 0.09 0.00 0.71 0.00 0.00 52.55 55.17 1qoa s ASP 36 Cb -0.16 -2.57 -0.04 0.00 1.01 0.00 0.00 42.92 41.16 1qoa s ASP 36 CO -0.09 -0.46 -0.20 -0.76 0.21 0.00 0.00 175.17 173.87 1qoa s LEU 37 N 1.49 2.39 0.52 1.23 1.43 -1.26 -5.07 118.68 119.42 1qoa s LEU 37 Ca 0.55 -0.81 -0.22 0.00 -1.03 0.00 0.00 54.13 52.63 1qoa s LEU 37 Cb -0.25 -0.88 -0.06 0.00 0.03 0.00 0.00 46.19 45.03 1qoa s LEU 37 CO 0.26 0.01 1.28 -2.84 0.23 0.00 0.00 176.35 175.28 1qoa s PRO 38 N -2.50 3.35 0.13 1.29 0.02 -1.26 -5.00 135.00 131.03 1qoa s PRO 38 Ca 0.13 2.04 -0.25 0.00 0.02 0.00 0.00 61.00 62.93 1qoa s PRO 38 Cb -0.07 -2.29 0.07 0.00 0.02 0.00 0.00 34.50 32.23 1qoa s PRO 38 CO 0.06 -0.96 0.89 -0.59 -0.33 0.00 0.00 177.00 176.07 1qoa s PHE 39 N -1.41 -0.22 0.00 6.54 -0.71 -1.26 -4.03 117.98 116.88 1qoa s PHE 39 Ca 0.69 -0.05 0.00 0.00 -1.04 0.00 0.00 56.93 56.53 1qoa s PHE 39 Cb -0.35 0.62 0.00 0.00 -1.21 0.00 0.00 43.02 42.07 1qoa s PHE 39 CO 0.42 -0.80 0.00 0.45 -1.34 0.00 0.00 175.22 173.95 1qoa n SER 40 N -0.41 0.00 0.09 1.98 2.88 -1.26 -4.93 113.62 111.97 1qoa n SER 40 Ca -0.07 0.00 -0.06 0.00 -1.33 0.00 0.00 58.87 57.41 1qoa n SER 40 Cb 0.61 0.15 0.07 0.00 -0.75 0.00 0.00 64.21 64.28 1qoa n SER 40 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1qoa n ARG 42 N -3.75 -1.48 -0.06 0.00 1.74 -1.26 -4.79 116.66 107.06 1qoa n ARG 42 Ca -0.02 1.06 0.01 0.00 -0.77 0.00 0.00 57.85 58.13 1qoa n ARG 42 Cb 0.71 -5.46 0.02 0.00 -1.02 0.00 0.00 32.46 26.70 1qoa n ARG 42 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1qoa n ALA 43 N 0.55 1.69 -1.60 7.54 0.00 -1.26 -4.87 120.51 122.56 1qoa n ALA 43 Ca -0.19 -1.03 -0.08 0.00 0.00 0.00 0.00 53.44 52.13 1qoa n ALA 43 Cb 0.62 -0.10 -0.02 0.00 0.00 0.00 0.00 19.45 19.95 1qoa n ALA 43 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1qoa n GLY 44 N -0.40 0.64 0.57 0.00 0.00 -1.26 -4.78 105.19 99.97 1qoa n GLY 44 Ca 0.02 -0.61 0.06 0.00 0.00 0.00 0.00 46.02 45.49 1qoa n GLY 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1qoa n ALA 45 N 0.16 3.58 -3.22 4.61 0.00 -1.26 -0.92 120.51 123.45 1qoa n ALA 45 Ca -0.09 -3.25 -0.02 0.00 0.00 0.00 0.00 53.44 50.08 1qoa n ALA 45 Cb 0.39 -0.36 -0.00 0.00 0.00 0.00 0.00 19.45 19.48 1qoa n ALA 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1qoa n SER 47 N -1.65 1.84 -0.22 0.00 3.41 -1.26 -4.76 113.62 110.98 1qoa n SER 47 Ca -0.01 -1.43 -0.02 0.00 -0.26 0.00 0.00 58.87 57.15 1qoa n SER 47 Cb 0.14 -0.01 0.09 0.00 -0.26 0.00 0.00 64.21 64.17 1qoa n SER 47 CO 0.00 0.00 0.00 0.74 -0.16 0.00 0.00 175.04 175.62 1qoa h THR 48 N 1.80 0.96 -0.34 6.66 2.02 -1.94 -2.32 112.91 119.76 1qoa h THR 48 Ca 0.00 -0.22 0.00 0.00 0.77 0.00 0.00 66.41 66.96 1qoa h THR 48 Cb 0.41 0.26 0.00 0.00 -1.74 0.00 0.00 68.15 67.07 1qoa h THR 48 CO 0.00 0.12 0.00 -1.54 0.37 0.00 0.00 175.52 174.47 1qoa n SER 49 N -4.81 3.64 -4.74 4.18 3.41 -1.26 -4.43 113.62 109.62 1qoa n SER 49 Ca 0.08 -2.50 -0.42 0.00 -0.26 0.00 0.00 58.87 55.77 1qoa n SER 49 Cb 0.17 -0.59 -0.01 0.00 -0.26 0.00 0.00 64.21 63.52 1qoa n SER 49 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1qoa n ALA 50 N 0.39 2.19 -2.27 7.33 0.00 -0.87 -1.87 120.51 125.40 1qoa n ALA 50 Ca 0.16 0.37 -0.15 0.00 0.00 0.00 0.00 53.44 53.82 1qoa n ALA 50 Cb 0.77 -2.41 -0.10 0.00 0.00 0.00 0.00 19.45 17.71 1qoa n ALA 50 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.50 177.70 1qoa s GLY 51 N 0.23 1.71 -0.12 0.00 0.00 0.20 -1.83 107.32 107.52 1qoa s GLY 51 Ca 0.61 -1.79 0.01 0.00 0.00 0.00 0.00 44.72 43.55 1qoa s GLY 51 CO 0.54 -1.51 -0.13 1.25 0.00 0.00 0.00 173.10 173.25 1qoa s LYS 52 N -4.01 2.02 0.23 2.90 2.20 0.23 -0.39 119.74 122.91 1qoa s LYS 52 Ca 0.38 -0.47 -0.30 0.00 -0.36 0.00 0.00 55.97 55.22 1qoa s LYS 52 Cb 0.07 -1.82 -0.10 0.00 -1.51 0.00 0.00 37.83 34.46 1qoa s LYS 52 CO 0.14 -0.15 1.50 -0.51 -0.36 0.00 0.00 175.35 175.97 1qoa s LEU 53 N 1.26 4.38 -0.27 5.43 1.43 0.11 -0.40 118.68 130.62 1qoa s LEU 53 Ca -0.01 2.69 -0.08 0.00 -1.03 0.00 0.00 54.13 55.69 1qoa s LEU 53 Cb -0.14 -3.62 -0.14 0.00 0.03 0.00 0.00 46.19 42.32 1qoa s LEU 53 CO -0.05 -0.76 -0.28 0.52 0.23 0.00 0.00 176.35 176.01 1qoa n VAL 54 N 2.79 1.52 -3.54 -1.59 0.31 0.93 -4.89 118.33 113.85 1qoa n VAL 54 Ca 0.09 -0.45 -0.11 0.00 -0.01 0.00 0.00 64.34 63.86 1qoa n VAL 54 Cb 0.39 -1.72 -0.03 0.00 -0.91 0.00 0.00 33.84 31.57 1qoa n VAL 54 CO 0.00 0.00 0.00 -0.94 -1.32 0.00 0.00 176.83 174.57 1qoa s SER 55 N -7.12 -0.40 0.00 4.52 1.04 -1.13 -4.98 113.70 105.63 1qoa s SER 55 Ca -0.37 -0.18 0.00 0.00 0.48 0.00 0.00 55.95 55.88 1qoa s SER 55 Cb 0.12 0.55 0.00 0.00 0.10 0.00 0.00 66.02 66.79 1qoa s SER 55 CO 0.54 -0.94 0.00 0.61 0.98 0.00 0.00 173.24 174.43 1qoa n GLY 56 N -0.32 0.10 3.26 7.32 0.00 -1.26 -1.75 105.19 112.54 1qoa n GLY 56 Ca -0.16 -1.87 -0.17 0.00 0.00 0.00 0.00 46.02 43.82 1qoa n GLY 56 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1qoa s THR 57 N -1.60 1.36 0.09 2.61 -4.23 -1.26 -4.96 115.64 107.65 1qoa s THR 57 Ca 0.00 -1.87 -0.00 0.00 -1.18 0.00 0.00 61.69 58.64 1qoa s THR 57 Cb 0.00 -1.68 -0.04 0.00 1.34 0.00 0.00 72.50 72.12 1qoa s THR 57 CO 0.00 -0.52 -0.01 0.68 -0.54 0.00 0.00 174.62 174.23 1qoa s VAL 58 N -2.53 0.35 -0.31 2.29 -7.23 -1.26 -1.21 120.40 110.49 1qoa s VAL 58 Ca 0.13 -1.88 -0.04 0.00 -1.81 0.00 0.00 61.98 58.37 1qoa s VAL 58 Cb -0.03 -1.75 0.04 0.00 0.56 0.00 0.00 36.38 35.21 1qoa s VAL 58 CO 0.03 -0.79 0.05 -0.62 -0.31 0.00 0.00 175.10 173.46 1qoa s ASP 59 N -3.01 5.07 -0.25 4.85 2.15 0.23 -4.88 116.67 120.84 1qoa s ASP 59 Ca 0.14 -1.14 0.11 0.00 0.43 0.00 0.00 52.55 52.09 1qoa s ASP 59 Cb 0.07 -1.79 0.45 0.00 -0.30 0.00 0.00 42.92 41.35 1qoa s ASP 59 CO -0.05 -0.28 1.19 0.00 -0.17 0.00 0.00 175.17 175.86 1qoa n GLN 60 N 4.73 2.66 0.19 4.34 10.64 -1.26 -0.95 117.38 137.73 1qoa n GLN 60 Ca -0.13 -3.74 0.18 0.00 -1.83 0.00 0.00 57.00 51.47 1qoa n GLN 60 Cb 0.45 -1.90 0.75 0.00 -0.86 0.00 0.00 30.24 28.68 1qoa n GLN 60 CO 0.00 0.00 0.00 0.66 -1.83 0.00 0.00 177.06 175.89 1qoa h SER 61 N 1.88 0.00 0.88 2.61 4.64 -1.92 0.16 113.55 121.80 1qoa h SER 61 Ca 0.18 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.50 1qoa h SER 61 Cb 1.39 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.48 1qoa h SER 61 CO 0.46 0.00 -0.10 0.47 -0.87 0.00 0.00 176.83 176.79 1qoa n ASP 62 N -3.33 0.10 -4.77 4.97 8.00 -1.26 -4.88 116.55 115.38 1qoa n ASP 62 Ca 0.04 0.33 -0.34 0.00 0.71 0.00 0.00 54.79 55.52 1qoa n ASP 62 Cb 0.55 -0.34 0.04 0.00 -0.02 0.00 0.00 41.12 41.34 1qoa n ASP 62 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1qoa s GLN 63 N -2.98 2.93 0.00 -1.24 1.03 0.04 -4.77 119.66 114.67 1qoa s GLN 63 Ca 0.14 1.50 0.00 0.00 0.04 0.00 0.00 55.36 57.04 1qoa s GLN 63 Cb 0.19 -1.96 0.00 0.00 0.03 0.00 0.00 33.01 31.27 1qoa s GLN 63 CO 0.56 -1.16 0.20 -1.13 -2.54 0.00 0.00 175.29 171.22 1qoa n SER 64 N -2.05 0.00 -0.03 12.60 3.41 -0.10 -4.92 113.62 122.53 1qoa n SER 64 Ca 0.11 -1.00 -0.15 0.00 -0.26 0.00 0.00 58.87 57.57 1qoa n SER 64 Cb 0.51 0.00 -0.14 0.00 -0.26 0.00 0.00 64.21 64.32 1qoa n SER 64 CO 0.00 0.00 0.00 0.33 -0.16 0.00 0.00 175.04 175.21 1qoa n PHE 65 N 0.00 0.92 -2.69 7.33 7.35 -1.11 -4.95 117.46 124.30 1qoa n PHE 65 Ca 0.00 0.25 -0.37 0.00 -0.76 0.00 0.00 57.45 56.57 1qoa n PHE 65 Cb 0.38 -1.14 -0.06 0.00 0.35 0.00 0.00 39.48 39.01 1qoa n PHE 65 CO 0.00 0.00 0.00 -0.51 -0.76 0.00 0.00 176.76 175.49 1qoa s LEU 66 N -6.48 4.34 0.80 -2.13 1.43 -1.26 -5.01 118.68 110.36 1qoa s LEU 66 Ca -0.16 1.94 -0.07 0.00 -1.03 0.00 0.00 54.13 54.81 1qoa s LEU 66 Cb 0.07 -3.98 0.14 0.00 0.03 0.00 0.00 46.19 42.45 1qoa s LEU 66 CO 0.78 -0.15 1.10 1.51 0.23 0.00 0.00 176.35 179.82 1qoa s ASP 67 N -1.49 4.01 0.42 2.29 1.47 -1.26 -4.84 116.67 117.27 1qoa s ASP 67 Ca 0.51 -0.03 0.08 0.00 1.18 0.00 0.00 52.55 54.29 1qoa s ASP 67 Cb -0.21 -0.29 0.90 0.00 -0.34 0.00 0.00 42.92 42.98 1qoa s ASP 67 CO 0.27 -2.11 2.05 -2.24 0.68 0.00 0.00 175.17 173.83 1qoa h ASP 68 N -0.90 0.39 -0.28 2.11 2.03 -1.99 -0.57 116.42 117.21 1qoa h ASP 68 Ca -0.40 -0.02 -0.17 0.00 -0.73 0.00 0.00 57.03 55.71 1qoa h ASP 68 Cb 1.26 -0.10 -0.00 0.00 -0.83 0.00 0.00 39.33 39.66 1qoa h ASP 68 CO 0.43 0.31 -0.48 0.44 -1.03 0.00 0.00 179.24 178.90 1qoa h ASP 69 N 0.46 0.91 -0.55 4.15 3.32 -1.99 -1.37 116.42 121.35 1qoa h ASP 69 Ca 0.12 -0.53 -0.00 0.00 0.02 0.00 0.00 57.03 56.64 1qoa h ASP 69 Cb -0.01 -0.26 -0.03 0.00 0.22 0.00 0.00 39.33 39.25 1qoa h ASP 69 CO -0.02 1.26 0.33 1.56 -1.72 0.00 0.00 179.24 180.66 1qoa h GLN 70 N 0.59 0.74 -0.64 3.56 4.20 -1.70 -1.29 115.11 120.57 1qoa h GLN 70 Ca 0.02 -0.06 -0.03 0.00 0.06 0.00 0.00 58.65 58.63 1qoa h GLN 70 Cb 1.09 -0.16 -0.03 0.00 0.30 0.00 0.00 27.48 28.68 1qoa h GLN 70 CO 0.11 0.52 0.27 0.82 -0.67 0.00 0.00 178.83 179.89 1qoa h ILE 71 N 0.73 1.23 -0.95 2.54 2.04 -1.09 -2.16 117.51 119.86 1qoa h ILE 71 Ca 0.20 -0.70 0.04 0.00 1.00 0.00 0.00 64.86 65.40 1qoa h ILE 71 Cb -0.03 0.50 -0.06 0.00 -0.74 0.00 0.00 36.82 36.49 1qoa h ILE 71 CO -0.04 0.28 0.62 -0.08 0.00 0.00 0.00 178.15 178.93 1qoa h GLU 72 N 0.89 1.14 0.00 2.37 4.81 -0.57 -1.48 114.58 121.75 1qoa h GLU 72 Ca 0.22 -0.07 0.00 0.00 -0.13 0.00 0.00 59.36 59.38 1qoa h GLU 72 Cb 0.18 -0.26 0.00 0.00 0.63 0.00 0.00 28.75 29.30 1qoa h GLU 72 CO -0.02 0.75 0.00 0.00 -0.73 0.00 0.00 179.01 179.01 1qoa n ALA 73 N -2.38 1.81 0.00 2.92 0.00 -0.55 -4.86 120.51 117.45 1qoa n ALA 73 Ca 0.13 -0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.50 1qoa n ALA 73 Cb 0.12 -1.25 0.00 0.00 0.00 0.00 0.00 19.45 18.32 1qoa n ALA 73 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1qoa n GLY 74 N 0.02 0.90 3.77 0.00 0.00 -0.56 -4.87 105.19 104.45 1qoa n GLY 74 Ca 0.06 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.70 1qoa n GLY 74 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1qoa s TYR 75 N -2.00 3.50 0.01 1.61 2.02 -0.89 -0.72 117.35 120.90 1qoa s TYR 75 Ca 0.00 1.71 0.02 0.00 -0.37 0.00 0.00 57.07 58.43 1qoa s TYR 75 Cb 0.00 -3.13 -0.01 0.00 -0.40 0.00 0.00 41.96 38.42 1qoa s TYR 75 CO 0.00 -0.36 -0.06 0.08 -1.57 0.00 0.00 175.55 173.65 1qoa s VAL 76 N -1.45 0.43 -0.50 0.71 1.01 0.47 -4.61 120.40 116.46 1qoa s VAL 76 Ca 0.51 -0.57 -0.15 0.00 0.00 0.00 0.00 61.98 61.77 1qoa s VAL 76 Cb -0.25 -0.43 0.10 0.00 0.00 0.00 0.00 36.38 35.81 1qoa s VAL 76 CO 0.31 -0.10 0.44 -0.76 0.00 0.00 0.00 175.10 174.99 1qoa s LEU 77 N -0.73 5.89 0.56 3.92 1.43 -1.26 0.59 118.68 129.07 1qoa s LEU 77 Ca -0.03 -1.61 0.26 0.00 -1.03 0.00 0.00 54.13 51.72 1qoa s LEU 77 Cb -0.05 -2.17 1.51 0.00 0.03 0.00 0.00 46.19 45.50 1qoa s LEU 77 CO 0.00 -0.75 2.04 0.71 0.23 0.00 0.00 176.35 178.58 1qoa h THR 78 N 5.87 0.59 0.00 5.49 1.35 -1.72 -1.77 112.91 122.72 1qoa h THR 78 Ca -0.28 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.58 1qoa h THR 78 Cb 1.10 0.78 0.00 0.00 -1.73 0.00 0.00 68.15 68.30 1qoa h THR 78 CO 0.95 0.00 0.00 0.00 -0.25 0.00 0.00 175.52 176.22 1qoa n VAL 80 N -2.47 0.80 -3.98 0.00 0.24 -0.68 -4.81 118.33 107.43 1qoa n VAL 80 Ca 0.01 -1.30 -0.35 0.00 -2.04 0.00 0.00 64.34 60.67 1qoa n VAL 80 Cb 0.23 0.33 -0.10 0.00 -1.47 0.00 0.00 33.84 32.83 1qoa n VAL 80 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1qoa s ALA 81 N -1.20 3.36 -0.13 2.33 0.00 -1.13 -4.41 121.76 120.58 1qoa s ALA 81 Ca 0.22 -0.81 -0.06 0.00 0.00 0.00 0.00 51.96 51.32 1qoa s ALA 81 Cb 0.22 -1.94 -0.04 0.00 0.00 0.00 0.00 23.12 21.36 1qoa s ALA 81 CO -0.05 0.08 0.07 0.71 0.00 0.00 0.00 175.76 176.58 1qoa s TYR 82 N 0.56 3.35 0.34 0.00 2.02 -0.12 -1.30 117.35 122.20 1qoa s TYR 82 Ca 0.03 0.28 -0.26 0.00 -0.37 0.00 0.00 57.07 56.75 1qoa s TYR 82 Cb -0.13 -1.95 -0.09 0.00 -0.40 0.00 0.00 41.96 39.39 1qoa s TYR 82 CO 0.01 0.45 1.04 -1.25 -1.57 0.00 0.00 175.55 174.23 1qoa s PRO 83 N -0.47 4.40 0.00 -1.71 0.04 -1.26 -0.60 135.00 135.41 1qoa s PRO 83 Ca 0.10 1.55 0.02 0.00 0.04 0.00 0.00 61.00 62.72 1qoa s PRO 83 Cb -0.12 -2.80 0.03 0.00 0.04 0.00 0.00 34.50 31.65 1qoa s PRO 83 CO 0.02 0.07 0.75 0.25 0.04 0.00 0.00 177.00 178.13 1qoa n THR 84 N 0.46 0.39 -3.75 1.26 -2.24 -0.35 -4.70 114.28 105.36 1qoa n THR 84 Ca 0.02 -0.70 -0.00 0.00 -2.27 0.00 0.00 64.05 61.11 1qoa n THR 84 Cb 0.48 0.83 -0.00 0.00 -2.10 0.00 0.00 70.33 69.54 1qoa n THR 84 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 1qoa s SER 85 N -0.49 -0.07 0.45 3.42 1.04 -1.21 -4.84 113.70 112.00 1qoa s SER 85 Ca 0.03 -0.29 -0.26 0.00 0.48 0.00 0.00 55.95 55.92 1qoa s SER 85 Cb 0.02 0.29 -0.08 0.00 0.10 0.00 0.00 66.02 66.34 1qoa s SER 85 CO 0.03 -0.54 1.44 -1.81 0.98 0.00 0.00 173.24 173.33 1qoa s ASP 86 N -3.16 5.90 0.03 7.02 1.01 -1.26 -4.61 116.67 121.60 1qoa s ASP 86 Ca 0.17 2.94 0.03 0.00 0.71 0.00 0.00 52.55 56.41 1qoa s ASP 86 Cb 0.02 -2.66 -0.02 0.00 1.01 0.00 0.00 42.92 41.27 1qoa s ASP 86 CO -0.01 -1.16 -0.09 -0.69 0.21 0.00 0.00 175.17 173.43 1qoa s VAL 87 N -1.19 0.69 -0.18 -1.27 1.01 0.81 -4.22 120.40 116.05 1qoa s VAL 87 Ca 0.60 -0.87 0.01 0.00 0.00 0.00 0.00 61.98 61.72 1qoa s VAL 87 Cb -0.44 -0.68 0.02 0.00 0.00 0.00 0.00 36.38 35.28 1qoa s VAL 87 CO 0.57 -0.16 -0.19 -0.69 0.00 0.00 0.00 175.10 174.63 1qoa s VAL 88 N -0.94 2.14 -0.00 2.92 1.01 -0.72 0.22 120.40 125.03 1qoa s VAL 88 Ca -0.04 -0.92 0.01 0.00 0.00 0.00 0.00 61.98 61.03 1qoa s VAL 88 Cb -0.08 -1.89 -0.00 0.00 0.00 0.00 0.00 36.38 34.41 1qoa s VAL 88 CO 0.01 0.53 -0.04 -0.51 0.00 0.00 0.00 175.10 175.10 1qoa s ILE 89 N 1.23 0.27 -0.11 2.22 2.07 0.06 -0.05 121.20 126.90 1qoa s ILE 89 Ca 0.03 -0.17 -0.19 0.00 -1.41 0.00 0.00 60.65 58.90 1qoa s ILE 89 Cb -0.13 -0.24 -0.04 0.00 0.13 0.00 0.00 42.46 42.18 1qoa s ILE 89 CO -0.11 0.06 0.53 -1.10 -1.91 0.00 0.00 174.94 172.41 1qoa s GLN 90 N -0.13 4.36 0.64 3.50 -0.21 0.47 -1.01 119.66 127.29 1qoa s GLN 90 Ca 0.01 0.56 0.04 0.00 0.02 0.00 0.00 55.36 55.99 1qoa s GLN 90 Cb -0.02 -3.44 0.10 0.00 1.00 0.00 0.00 33.01 30.66 1qoa s GLN 90 CO -0.00 0.13 0.88 0.95 -2.12 0.00 0.00 175.29 175.13 1qoa s THR 91 N 0.67 2.20 -1.41 -0.19 -4.23 0.04 0.74 115.64 113.47 1qoa s THR 91 Ca 0.29 -0.79 -0.06 0.00 -1.18 0.00 0.00 61.69 59.95 1qoa s THR 91 Cb -0.16 -2.41 0.04 0.00 1.34 0.00 0.00 72.50 71.31 1qoa s THR 91 CO 0.12 0.00 0.85 1.41 -0.54 0.00 0.00 174.62 176.46 1qoa n HIS 92 N -2.52 -2.14 -0.43 3.99 8.25 -1.21 -4.76 115.22 116.39 1qoa n HIS 92 Ca 0.15 0.88 0.11 0.00 -0.26 0.00 0.00 57.72 58.60 1qoa n HIS 92 Cb 0.61 -4.26 0.33 0.00 1.12 0.00 0.00 29.99 27.79 1qoa n HIS 92 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1qoa n LYS 93 N -4.49 2.98 -0.34 -0.41 4.76 -0.76 -4.61 118.16 115.29 1qoa n LYS 93 Ca -0.14 -2.70 0.19 0.00 -2.87 0.00 0.00 58.31 52.79 1qoa n LYS 93 Cb 0.61 -1.64 0.41 0.00 -1.84 0.00 0.00 35.03 32.57 1qoa n LYS 93 CO 0.00 0.00 0.00 1.49 -1.37 0.00 0.00 177.40 177.52 1qoa h GLU 94 N 4.15 0.52 -1.00 1.97 4.81 -1.77 -0.24 114.58 123.02 1qoa h GLU 94 Ca 0.00 -0.03 0.11 0.00 -0.13 0.00 0.00 59.36 59.31 1qoa h GLU 94 Cb 1.09 -0.12 -0.08 0.00 0.63 0.00 0.00 28.75 30.27 1qoa h GLU 94 CO 0.06 0.35 0.64 1.49 -0.73 0.00 0.00 179.01 180.81 1qoa h GLU 95 N 0.54 1.01 0.00 1.92 4.81 -1.91 -0.84 114.58 120.12 1qoa h GLU 95 Ca 0.65 -0.06 0.00 0.00 -0.13 0.00 0.00 59.36 59.82 1qoa h GLU 95 Cb 1.30 -0.23 0.00 0.00 0.63 0.00 0.00 28.75 30.45 1qoa h GLU 95 CO -0.47 0.67 0.00 -0.25 -0.73 0.00 0.00 179.01 178.23 1qoa n ASP 96 N -4.59 0.15 -1.85 1.04 9.92 -0.10 -1.84 116.55 119.29 1qoa n ASP 96 Ca 0.18 0.56 -0.16 0.00 -0.53 0.00 0.00 54.79 54.84 1qoa n ASP 96 Cb 0.32 -0.58 0.13 0.00 -0.64 0.00 0.00 41.12 40.34 1qoa n ASP 96 CO 0.00 0.00 0.00 0.18 0.13 0.00 0.00 177.20 177.51 1qoa n LEU 97 N -1.69 5.58 0.00 0.64 4.77 -0.32 -5.19 117.00 120.79 1qoa n LEU 97 Ca 0.01 -2.95 0.00 0.00 -0.03 0.00 0.00 56.01 53.04 1qoa n LEU 97 Cb 0.07 -0.73 0.00 0.00 -2.33 0.00 0.00 43.42 40.43 1qoa n LEU 97 CO 0.07 0.87 0.03 -1.22 -1.33 0.00 0.00 177.39 175.81