#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1waa n ALA -2 N 0.00 0.00 -2.40 4.61 0.00 -1.26 -5.15 120.51 116.31 1waa n ALA -2 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 53.44 53.13 1waa n ALA -2 Cb 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 19.45 19.31 1waa n ALA -2 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 1waa s MET -1 N -0.20 2.21 0.44 0.00 1.00 -1.26 -5.10 119.30 116.38 1waa s MET -1 Ca 0.00 -0.88 -0.25 0.00 0.00 0.00 0.00 55.69 54.57 1waa s MET -1 Cb 0.00 -2.18 -0.08 0.00 0.00 0.00 0.00 34.83 32.57 1waa s MET -1 CO 0.00 0.57 1.26 0.00 0.00 0.00 0.00 175.02 176.85 1waa s ALA 0 N -0.74 3.12 0.67 3.03 0.00 -1.26 -5.00 121.76 121.57 1waa s ALA 0 Ca 0.12 1.14 -0.15 0.00 0.00 0.00 0.00 51.96 53.07 1waa s ALA 0 Cb -0.10 -3.46 0.00 0.00 0.00 0.00 0.00 23.12 19.56 1waa s ALA 0 CO 0.01 -0.82 1.13 -0.51 0.00 0.00 0.00 175.76 175.57 1waa s LEU 1 N -2.73 3.40 0.26 0.00 1.43 -1.26 -4.97 118.68 114.81 1waa s LEU 1 Ca 0.60 2.08 -0.29 0.00 -1.03 0.00 0.00 54.13 55.49 1waa s LEU 1 Cb -0.35 -4.56 -0.09 0.00 0.03 0.00 0.00 46.19 41.21 1waa s LEU 1 CO 0.44 -1.73 1.16 -0.63 0.23 0.00 0.00 176.35 175.82 1waa s ILE 2 N -2.23 3.39 0.30 -0.59 -1.09 -1.26 -5.01 121.20 114.70 1waa s ILE 2 Ca 0.69 1.33 0.05 0.00 -2.23 0.00 0.00 60.65 60.49 1waa s ILE 2 Cb -0.22 -3.85 -0.06 0.00 -1.58 0.00 0.00 42.46 36.75 1waa s ILE 2 CO 0.41 0.29 -0.01 -1.61 -1.23 0.00 0.00 174.94 172.79 1waa s GLU 3 N -1.16 1.59 -0.30 2.79 2.02 -1.26 -3.75 118.70 118.63 1waa s GLU 3 Ca 0.47 -1.84 -0.15 0.00 0.02 0.00 0.00 54.97 53.48 1waa s GLU 3 Cb -0.33 -1.03 -0.03 0.00 0.10 0.00 0.00 34.13 32.84 1waa s GLU 3 CO 0.42 -0.06 0.35 0.08 0.02 0.00 0.00 175.26 176.07 1waa s VAL 4 N -3.13 5.19 -0.05 2.63 1.01 -1.26 -0.78 120.40 124.01 1waa s VAL 4 Ca 0.32 0.33 -0.00 0.00 0.00 0.00 0.00 61.98 62.62 1waa s VAL 4 Cb 0.06 -3.73 -0.26 0.00 0.00 0.00 0.00 36.38 32.45 1waa s VAL 4 CO 0.13 0.07 0.64 -0.33 0.00 0.00 0.00 175.10 175.62 1waa h GLU 5 N 8.31 0.20 -3.13 2.72 5.08 -1.08 -3.45 114.58 123.22 1waa h GLU 5 Ca -0.31 -0.33 -0.40 0.00 -1.00 0.00 0.00 59.36 57.31 1waa h GLU 5 Cb 1.16 0.12 -0.40 0.00 0.50 0.00 0.00 28.75 30.14 1waa h GLU 5 CO 0.65 1.00 -0.73 0.15 -1.00 0.00 0.00 179.01 179.08 1waa s LYS 6 N -2.59 0.01 0.77 2.33 1.02 -0.89 -4.98 119.74 115.41 1waa s LYS 6 Ca -0.12 0.16 -0.11 0.00 0.02 0.00 0.00 55.97 55.92 1waa s LYS 6 Cb 0.07 -1.16 0.05 0.00 -0.52 0.00 0.00 37.83 36.27 1waa s LYS 6 CO 0.82 -0.51 1.08 -1.25 -0.92 0.00 0.00 175.35 174.57 1waa s PRO 7 N 2.17 2.32 0.34 -1.68 0.04 -1.26 -1.44 135.00 135.49 1waa s PRO 7 Ca 0.04 0.89 -0.28 0.00 0.04 0.00 0.00 61.00 61.68 1waa s PRO 7 Cb -0.14 -1.93 -0.12 0.00 0.04 0.00 0.00 34.50 32.35 1waa s PRO 7 CO -0.07 -1.52 1.26 1.28 0.04 0.00 0.00 177.00 178.00 1waa n LEU 8 N -3.40 3.39 -4.75 -3.56 4.32 -1.25 -4.78 117.00 106.96 1waa n LEU 8 Ca 0.08 1.20 -0.25 0.00 -0.02 0.00 0.00 56.01 57.02 1waa n LEU 8 Cb 0.54 -1.47 -0.06 0.00 -1.62 0.00 0.00 43.42 40.82 1waa n LEU 8 CO 0.55 -0.58 -0.25 -0.31 -1.22 0.00 0.00 177.39 175.58 1waa s TYR 9 N -1.10 3.02 0.67 -1.77 4.12 -1.26 -4.75 117.35 116.28 1waa s TYR 9 Ca 0.56 -0.08 -0.16 0.00 0.02 0.00 0.00 57.07 57.40 1waa s TYR 9 Cb -0.58 -1.43 0.01 0.00 -1.52 0.00 0.00 41.96 38.44 1waa s TYR 9 CO 0.62 0.53 1.17 0.20 0.02 0.00 0.00 175.55 178.09 1waa s GLY 10 N -3.24 2.40 -0.03 0.71 0.00 -1.26 -4.74 107.32 101.16 1waa s GLY 10 Ca 0.30 0.81 0.02 0.00 0.00 0.00 0.00 44.72 45.85 1waa s GLY 10 CO 0.22 1.19 -0.08 0.14 0.00 0.00 0.00 173.10 174.57 1waa s VAL 11 N -1.99 0.73 -0.06 1.40 1.01 -0.04 -4.96 120.40 116.49 1waa s VAL 11 Ca 0.73 -0.33 0.05 0.00 0.00 0.00 0.00 61.98 62.43 1waa s VAL 11 Cb -0.27 -0.66 -0.01 0.00 0.00 0.00 0.00 36.38 35.45 1waa s VAL 11 CO 0.40 0.23 -0.22 -1.83 0.00 0.00 0.00 175.10 173.68 1waa s GLU 12 N 0.25 2.35 0.03 2.72 -1.05 -1.26 -0.90 118.70 120.84 1waa s GLU 12 Ca -0.04 -0.81 -0.02 0.00 -0.15 0.00 0.00 54.97 53.95 1waa s GLU 12 Cb -0.09 -1.98 -0.02 0.00 -0.44 0.00 0.00 34.13 31.60 1waa s GLU 12 CO 0.00 0.32 0.02 0.14 0.95 0.00 0.00 175.26 176.70 1waa s VAL 13 N -0.06 0.14 0.52 1.83 -7.23 0.03 -4.97 120.40 110.66 1waa s VAL 13 Ca -0.05 -1.17 -0.16 0.00 -1.81 0.00 0.00 61.98 58.79 1waa s VAL 13 Cb -0.13 -0.76 -0.07 0.00 0.56 0.00 0.00 36.38 35.97 1waa s VAL 13 CO 0.04 -0.64 0.99 -0.36 -0.31 0.00 0.00 175.10 174.82 1waa s PHE 14 N -2.39 3.44 0.45 2.82 0.40 -1.26 0.27 117.98 121.70 1waa s PHE 14 Ca -0.07 1.46 -0.25 0.00 -0.60 0.00 0.00 56.93 57.46 1waa s PHE 14 Cb -0.03 -2.80 -0.08 0.00 0.51 0.00 0.00 43.02 40.62 1waa s PHE 14 CO -0.04 -0.42 1.43 0.14 0.70 0.00 0.00 175.22 177.03 1waa s VAL 15 N -2.65 2.06 0.00 -0.44 -7.23 -0.39 -1.88 120.40 109.87 1waa s VAL 15 Ca 0.59 0.05 0.00 0.00 -1.81 0.00 0.00 61.98 60.81 1waa s VAL 15 Cb -0.10 -3.03 0.00 0.00 0.56 0.00 0.00 36.38 33.81 1waa s VAL 15 CO 0.33 0.01 0.00 0.61 -0.31 0.00 0.00 175.10 175.74 1waa n GLY 16 N 0.57 3.03 3.96 2.32 0.00 0.85 -4.92 105.19 111.00 1waa n GLY 16 Ca 0.05 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.82 1waa n GLY 16 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1waa s GLU 17 N -0.72 1.97 -0.10 1.61 2.02 -0.79 -3.71 118.70 118.98 1waa s GLU 17 Ca 0.00 -0.65 -0.03 0.00 0.02 0.00 0.00 54.97 54.31 1waa s GLU 17 Cb 0.00 -2.26 -0.03 0.00 0.10 0.00 0.00 34.13 31.94 1waa s GLU 17 CO 0.00 -1.30 0.01 -0.08 0.02 0.00 0.00 175.26 173.91 1waa s THR 18 N -3.17 4.39 -0.01 3.63 -1.32 -1.26 -1.52 115.64 116.38 1waa s THR 18 Ca 0.63 -0.21 -0.00 0.00 -1.21 0.00 0.00 61.69 60.89 1waa s THR 18 Cb -0.08 -2.86 -0.04 0.00 -1.51 0.00 0.00 72.50 68.01 1waa s THR 18 CO 0.44 0.59 0.06 0.00 -2.21 0.00 0.00 174.62 173.50 1waa s ALA 19 N -0.74 3.52 -0.07 11.08 0.00 -0.19 -4.97 121.76 130.39 1waa s ALA 19 Ca 0.12 -0.88 0.01 0.00 0.00 0.00 0.00 51.96 51.21 1waa s ALA 19 Cb -0.12 -1.54 0.02 0.00 0.00 0.00 0.00 23.12 21.49 1waa s ALA 19 CO 0.02 0.68 -0.09 -1.01 0.00 0.00 0.00 175.76 175.36 1waa s HIS 20 N -1.16 1.27 0.20 0.00 3.76 -1.26 -0.94 115.29 117.17 1waa s HIS 20 Ca 0.22 -0.49 0.10 0.00 -0.15 0.00 0.00 55.06 54.73 1waa s HIS 20 Cb -0.12 -1.00 -0.04 0.00 1.11 0.00 0.00 32.58 32.53 1waa s HIS 20 CO 0.12 -0.31 -0.14 -0.06 -0.85 0.00 0.00 174.74 173.51 1waa s PHE 21 N 1.00 2.52 -0.16 1.40 0.08 0.40 -4.96 117.98 118.26 1waa s PHE 21 Ca -0.09 -0.27 -0.08 0.00 0.12 0.00 0.00 56.93 56.62 1waa s PHE 21 Cb -0.15 -1.22 0.06 0.00 -0.57 0.00 0.00 43.02 41.15 1waa s PHE 21 CO -0.00 0.53 0.38 -2.00 -0.10 0.00 0.00 175.22 174.03 1waa s GLU 22 N -2.91 0.34 0.01 0.44 2.12 -1.26 -1.53 118.70 115.92 1waa s GLU 22 Ca 0.25 0.80 0.03 0.00 0.36 0.00 0.00 54.97 56.40 1waa s GLU 22 Cb -0.08 0.03 -0.01 0.00 0.26 0.00 0.00 34.13 34.32 1waa s GLU 22 CO 0.14 -0.18 -0.09 -1.50 -0.54 0.00 0.00 175.26 173.08 1waa s ILE 23 N 1.66 0.73 -0.15 -3.70 2.07 -0.50 -3.97 121.20 117.35 1waa s ILE 23 Ca -0.07 -0.62 0.00 0.00 -1.41 0.00 0.00 60.65 58.55 1waa s ILE 23 Cb -0.10 -0.66 -0.01 0.00 0.13 0.00 0.00 42.46 41.83 1waa s ILE 23 CO -0.12 0.05 -0.14 -0.70 -1.91 0.00 0.00 174.94 172.11 1waa s GLU 24 N -0.64 3.27 0.45 3.50 2.56 -0.52 -0.92 118.70 126.40 1waa s GLU 24 Ca 0.01 -0.73 0.04 0.00 0.00 0.00 0.00 54.97 54.28 1waa s GLU 24 Cb -0.05 -2.63 0.01 0.00 2.00 0.00 0.00 34.13 33.46 1waa s GLU 24 CO 0.00 0.08 0.63 -0.51 -0.56 0.00 0.00 175.26 174.90 1waa s LEU 25 N 0.67 3.61 0.13 2.70 1.43 0.67 -0.57 118.68 127.33 1waa s LEU 25 Ca -0.07 -0.08 0.23 0.00 -1.03 0.00 0.00 54.13 53.18 1waa s LEU 25 Cb -0.16 -2.86 0.89 0.00 0.03 0.00 0.00 46.19 44.09 1waa s LEU 25 CO 0.02 -0.79 1.70 -1.54 0.23 0.00 0.00 176.35 175.97 1waa n SER 26 N -2.01 0.41 -3.92 2.29 3.41 0.04 -4.58 113.62 109.26 1waa n SER 26 Ca 0.05 0.57 -0.10 0.00 -0.26 0.00 0.00 58.87 59.13 1waa n SER 26 Cb 0.59 -0.67 -0.11 0.00 -0.26 0.00 0.00 64.21 63.75 1waa n SER 26 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 1waa s GLU 27 N -3.13 0.29 0.68 4.33 0.41 -1.26 -4.96 118.70 115.07 1waa s GLU 27 Ca 0.08 -0.40 -0.11 0.00 -0.41 0.00 0.00 54.97 54.13 1waa s GLU 27 Cb 0.12 0.11 0.00 0.00 -1.78 0.00 0.00 34.13 32.58 1waa s GLU 27 CO 0.43 -0.06 1.07 -1.25 -0.49 0.00 0.00 175.26 174.96 1waa s PRO 28 N -1.09 3.04 -1.15 0.39 0.04 -1.26 -4.34 135.00 130.64 1waa s PRO 28 Ca -0.12 0.68 0.00 0.00 0.04 0.00 0.00 61.00 61.60 1waa s PRO 28 Cb -0.07 -2.02 0.00 0.00 0.04 0.00 0.00 34.50 32.44 1waa s PRO 28 CO -0.00 -0.95 0.00 -0.25 0.04 0.00 0.00 177.00 175.84 1waa n ASP 29 N -2.99 -4.13 -4.81 6.66 8.00 -1.16 -4.89 116.55 113.23 1waa n ASP 29 Ca 0.07 0.14 -0.37 0.00 0.71 0.00 0.00 54.79 55.33 1waa n ASP 29 Cb 0.55 -3.02 -0.06 0.00 -0.02 0.00 0.00 41.12 38.57 1waa n ASP 29 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 1waa s VAL 30 N -2.52 5.19 -0.04 2.53 1.01 -1.26 -5.06 120.40 120.25 1waa s VAL 30 Ca 0.00 0.67 -0.18 0.00 0.00 0.00 0.00 61.98 62.46 1waa s VAL 30 Cb 0.00 -3.64 -0.05 0.00 0.00 0.00 0.00 36.38 32.69 1waa s VAL 30 CO 0.00 0.53 0.51 -1.00 0.00 0.00 0.00 175.10 175.14 1waa s HIS 31 N -0.60 3.64 0.30 5.22 3.76 -1.26 -5.06 115.29 121.29 1waa s HIS 31 Ca 0.21 1.06 0.03 0.00 -0.15 0.00 0.00 55.06 56.20 1waa s HIS 31 Cb -0.15 -2.51 -0.04 0.00 1.11 0.00 0.00 32.58 30.99 1waa s HIS 31 CO 0.09 0.37 0.13 0.20 -0.85 0.00 0.00 174.74 174.68 1waa s GLY 32 N -0.17 2.01 -0.02 -2.22 0.00 -1.26 -4.26 107.32 101.41 1waa s GLY 32 Ca 0.28 -1.76 0.03 0.00 0.00 0.00 0.00 44.72 43.26 1waa s GLY 32 CO 0.14 -1.62 -0.09 1.62 0.00 0.00 0.00 173.10 173.15 1waa s GLN 33 N -3.88 0.85 0.04 2.90 0.74 0.71 -4.97 119.66 116.05 1waa s GLN 33 Ca 0.35 -0.31 -0.01 0.00 0.05 0.00 0.00 55.36 55.44 1waa s GLN 33 Cb 0.06 -0.81 -0.04 0.00 1.10 0.00 0.00 33.01 33.32 1waa s GLN 33 CO 0.16 0.15 0.18 -1.58 -0.55 0.00 0.00 175.29 173.65 1waa s TRP 34 N -0.00 3.48 0.05 1.67 0.52 -1.26 -0.77 118.94 122.63 1waa s TRP 34 Ca 0.00 0.26 0.04 0.00 0.02 0.00 0.00 56.10 56.42 1waa s TRP 34 Cb -0.06 -1.76 -0.03 0.00 -1.15 0.00 0.00 33.47 30.47 1waa s TRP 34 CO 0.00 0.60 -0.12 0.15 0.02 0.00 0.00 176.95 177.60 1waa s LYS 35 N -2.27 0.71 -0.14 4.98 1.02 0.28 -1.75 119.74 122.58 1waa s LYS 35 Ca 0.31 -0.84 0.01 0.00 0.02 0.00 0.00 55.97 55.48 1waa s LYS 35 Cb -0.13 -0.63 0.02 0.00 -0.52 0.00 0.00 37.83 36.57 1waa s LYS 35 CO 0.24 0.14 -0.16 -1.17 -0.92 0.00 0.00 175.35 173.47 1waa s LEU 36 N -1.56 1.80 -1.51 3.17 0.20 -0.11 -1.55 118.68 119.12 1waa s LEU 36 Ca -0.04 -0.51 -0.13 0.00 0.69 0.00 0.00 54.13 54.14 1waa s LEU 36 Cb -0.09 -1.23 0.08 0.00 -0.43 0.00 0.00 46.19 44.52 1waa s LEU 36 CO 0.01 -0.01 0.89 0.29 -0.29 0.00 0.00 176.35 177.24 1waa n LYS 37 N 4.52 -5.18 -0.95 1.98 5.02 0.66 -0.94 118.16 123.27 1waa n LYS 37 Ca -0.18 0.60 0.00 0.00 -2.02 0.00 0.00 58.31 56.71 1waa n LYS 37 Cb 0.50 -5.47 0.00 0.00 -0.02 0.00 0.00 35.03 30.05 1waa n LYS 37 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1waa n GLY 38 N -1.61 0.97 3.53 0.72 0.00 -1.26 -4.99 105.19 102.55 1waa n GLY 38 Ca 0.03 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.70 1waa n GLY 38 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1waa s GLN 39 N -0.05 3.77 0.26 1.61 2.00 -0.12 -5.04 119.66 122.09 1waa s GLN 39 Ca 0.00 -0.45 -0.30 0.00 -2.00 0.00 0.00 55.36 52.61 1waa s GLN 39 Cb 0.00 -3.10 -0.14 0.00 0.80 0.00 0.00 33.01 30.57 1waa s GLN 39 CO 0.00 0.15 1.18 -2.30 -0.50 0.00 0.00 175.29 173.82 1waa n PRO 40 N 3.84 1.58 -3.31 1.67 -0.02 -1.26 -0.94 135.00 136.56 1waa n PRO 40 Ca -0.17 0.56 -0.38 0.00 -2.02 0.00 0.00 63.50 61.49 1waa n PRO 40 Cb 0.52 -2.05 -0.06 0.00 -0.02 0.00 0.00 33.50 31.89 1waa n PRO 40 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 1waa s LEU 41 N 0.20 4.28 0.02 2.45 1.43 -0.72 -4.83 118.68 121.52 1waa s LEU 41 Ca 0.64 0.83 -0.18 0.00 -1.03 0.00 0.00 54.13 54.38 1waa s LEU 41 Cb -0.70 -2.70 -0.06 0.00 0.03 0.00 0.00 46.19 42.76 1waa s LEU 41 CO 0.56 0.01 0.53 0.00 0.23 0.00 0.00 176.35 177.68 1waa s ALA 42 N 0.57 3.58 -0.22 4.21 0.00 -1.26 -4.91 121.76 123.72 1waa s ALA 42 Ca 0.26 -0.05 0.02 0.00 0.00 0.00 0.00 51.96 52.19 1waa s ALA 42 Cb -0.15 -2.61 0.32 0.00 0.00 0.00 0.00 23.12 20.69 1waa s ALA 42 CO 0.11 0.32 1.45 0.00 0.00 0.00 0.00 175.76 177.64 1waa n ALA 43 N 2.18 4.01 -0.42 0.00 0.00 -1.26 -4.73 120.51 120.29 1waa n ALA 43 Ca -0.10 -1.41 -0.01 0.00 0.00 0.00 0.00 53.44 51.92 1waa n ALA 43 Cb 0.51 -1.22 0.00 0.00 0.00 0.00 0.00 19.45 18.74 1waa n ALA 43 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 1waa n SER 44 N -0.30 -1.13 0.24 0.00 3.41 -1.19 -4.54 113.62 110.11 1waa n SER 44 Ca 0.29 0.00 0.08 0.00 -0.26 0.00 0.00 58.87 58.98 1waa n SER 44 Cb 1.07 -0.27 0.59 0.00 -0.26 0.00 0.00 64.21 65.34 1waa n SER 44 CO 0.00 0.00 0.00 -0.65 -0.16 0.00 0.00 175.04 174.23 1waa h PRO 45 N -1.06 0.00 -0.00 4.33 0.11 -2.01 -2.80 132.00 130.57 1waa h PRO 45 Ca -0.01 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.10 1waa h PRO 45 Cb 0.05 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.16 1waa h PRO 45 CO 0.01 0.13 -0.21 -0.25 -0.21 0.00 0.00 178.00 177.47 1waa n ASP 46 N -4.23 0.67 -3.55 -2.05 8.00 -1.26 -4.69 116.55 109.44 1waa n ASP 46 Ca -0.03 -0.61 -0.29 0.00 0.71 0.00 0.00 54.79 54.57 1waa n ASP 46 Cb 0.20 0.02 -0.14 0.00 -0.02 0.00 0.00 41.12 41.18 1waa n ASP 46 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1waa s GLU 48 N 1.79 3.44 -0.20 0.00 2.02 -0.22 -3.20 118.70 122.33 1waa s GLU 48 Ca 0.11 -0.64 -0.04 0.00 0.02 0.00 0.00 54.97 54.42 1waa s GLU 48 Cb -0.18 -2.79 -0.02 0.00 0.10 0.00 0.00 34.13 31.25 1waa s GLU 48 CO -0.27 0.11 -0.03 0.42 0.02 0.00 0.00 175.26 175.51 1waa s ILE 49 N 0.65 3.68 0.00 -1.63 -1.09 -1.26 -1.06 121.20 120.50 1waa s ILE 49 Ca -0.05 -0.41 0.05 0.00 -2.23 0.00 0.00 60.65 58.01 1waa s ILE 49 Cb -0.15 -2.65 -0.01 0.00 -1.58 0.00 0.00 42.46 38.06 1waa s ILE 49 CO 0.02 0.44 -0.15 -0.63 -1.23 0.00 0.00 174.94 173.40 1waa s ILE 50 N 1.04 1.15 0.00 2.92 1.01 -0.29 -5.01 121.20 122.01 1waa s ILE 50 Ca 0.01 -0.72 0.01 0.00 0.00 0.00 0.00 60.65 59.95 1waa s ILE 50 Cb -0.15 -0.98 -0.01 0.00 0.01 0.00 0.00 42.46 41.34 1waa s ILE 50 CO 0.01 0.24 -0.04 -1.61 0.00 0.00 0.00 174.94 173.54 1waa s GLU 51 N -0.55 0.30 -0.27 2.79 8.01 -1.26 -0.68 118.70 127.03 1waa s GLU 51 Ca 0.05 -0.21 -0.00 0.00 0.01 0.00 0.00 54.97 54.81 1waa s GLU 51 Cb -0.06 -0.24 0.16 0.00 -4.31 0.00 0.00 34.13 29.68 1waa s GLU 51 CO -0.00 0.06 0.44 0.34 0.01 0.00 0.00 175.26 176.11 1waa s ASP 52 N -0.32 -0.07 1.99 -0.19 -1.08 -0.16 -5.02 116.67 111.81 1waa s ASP 52 Ca -0.01 0.10 0.00 0.00 -0.52 0.00 0.00 52.55 52.12 1waa s ASP 52 Cb -0.03 1.33 0.00 0.00 -1.46 0.00 0.00 42.92 42.76 1waa s ASP 52 CO -0.00 -0.31 0.00 0.61 0.52 0.00 0.00 175.17 175.99 1waa n GLY 53 N 5.37 3.83 0.03 2.66 0.00 -1.26 -1.47 105.19 114.36 1waa n GLY 53 Ca -0.01 -0.03 0.15 0.00 0.00 0.00 0.00 46.02 46.13 1waa n GLY 53 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1waa n LYS 54 N 14.00 0.60 -3.82 1.61 2.85 -1.26 -2.99 118.16 129.15 1waa n LYS 54 Ca 0.00 -0.07 -0.37 0.00 -1.05 0.00 0.00 58.31 56.82 1waa n LYS 54 Cb 0.00 -1.50 -0.06 0.00 -0.65 0.00 0.00 35.03 32.82 1waa n LYS 54 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 177.40 177.50 1waa s LYS 55 N -2.45 3.58 -0.05 -1.58 1.02 -0.54 -0.24 119.74 119.49 1waa s LYS 55 Ca 0.32 -0.08 0.04 0.00 0.02 0.00 0.00 55.97 56.27 1waa s LYS 55 Cb 0.20 -3.22 -0.00 0.00 -0.52 0.00 0.00 37.83 34.29 1waa s LYS 55 CO 0.45 0.71 -0.18 -1.01 -0.92 0.00 0.00 175.35 174.40 1waa s HIS 56 N -0.86 1.85 0.01 3.18 3.76 -0.10 -0.98 115.29 122.14 1waa s HIS 56 Ca 0.15 -0.56 0.05 0.00 -0.15 0.00 0.00 55.06 54.55 1waa s HIS 56 Cb -0.12 -1.25 -0.02 0.00 1.11 0.00 0.00 32.58 32.31 1waa s HIS 56 CO 0.04 -0.20 -0.15 0.42 -0.85 0.00 0.00 174.74 174.01 1waa s ILE 57 N 0.08 1.17 -0.13 0.60 1.01 0.15 -1.41 121.20 122.66 1waa s ILE 57 Ca -0.06 -0.77 0.02 0.00 0.00 0.00 0.00 60.65 59.85 1waa s ILE 57 Cb -0.13 -1.00 0.01 0.00 0.01 0.00 0.00 42.46 41.36 1waa s ILE 57 CO 0.03 0.22 -0.19 -0.22 0.00 0.00 0.00 174.94 174.78 1waa s LEU 58 N -0.63 1.97 -0.17 2.97 2.96 -0.58 -1.14 118.68 124.06 1waa s LEU 58 Ca 0.05 -0.55 -0.03 0.00 -0.22 0.00 0.00 54.13 53.38 1waa s LEU 58 Cb -0.06 -1.32 -0.02 0.00 0.50 0.00 0.00 46.19 45.29 1waa s LEU 58 CO 0.00 0.05 -0.06 -0.63 -1.32 0.00 0.00 176.35 174.39 1waa s ILE 59 N 0.92 3.49 -0.27 6.68 1.01 -0.22 -0.45 121.20 132.36 1waa s ILE 59 Ca -0.06 -0.48 0.03 0.00 0.00 0.00 0.00 60.65 60.14 1waa s ILE 59 Cb -0.15 -2.54 0.07 0.00 0.01 0.00 0.00 42.46 39.85 1waa s ILE 59 CO -0.03 0.47 -0.09 -0.76 0.00 0.00 0.00 174.94 174.54 1waa s LEU 60 N 0.77 3.63 0.40 2.97 1.43 -0.11 -1.06 118.68 126.71 1waa s LEU 60 Ca -0.02 -1.50 -0.09 0.00 -1.03 0.00 0.00 54.13 51.49 1waa s LEU 60 Cb -0.15 -1.56 -0.06 0.00 0.03 0.00 0.00 46.19 44.45 1waa s LEU 60 CO 0.02 -0.22 0.73 -1.00 0.23 0.00 0.00 176.35 176.11 1waa s HIS 61 N 1.08 3.49 -1.37 0.29 3.76 0.39 -1.02 115.29 121.90 1waa s HIS 61 Ca -0.06 0.93 -0.06 0.00 -0.15 0.00 0.00 55.06 55.72 1waa s HIS 61 Cb -0.20 -2.35 0.03 0.00 1.11 0.00 0.00 32.58 31.16 1waa s HIS 61 CO -0.05 -0.08 0.90 -1.71 -0.85 0.00 0.00 174.74 172.94 1waa n ASN 62 N -1.39 -3.14 -4.69 1.40 5.15 -1.13 -4.87 115.26 106.59 1waa n ASN 62 Ca 0.01 -0.74 -0.43 0.00 -0.60 0.00 0.00 54.58 52.82 1waa n ASN 62 Cb 0.54 -4.28 -0.01 0.00 -0.53 0.00 0.00 39.78 35.49 1waa n ASN 62 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1waa s GLN 64 N -1.22 2.03 0.26 0.00 -1.52 -1.26 -0.10 119.66 117.85 1waa s GLN 64 Ca 0.61 -1.76 -0.05 0.00 -1.95 0.00 0.00 55.36 52.21 1waa s GLN 64 Cb -0.59 -1.90 0.31 0.00 -0.22 0.00 0.00 33.01 30.61 1waa s GLN 64 CO 0.56 0.15 1.93 -0.07 -0.25 0.00 0.00 175.29 177.61 1waa h LEU 65 N 1.86 1.08 -0.82 2.90 3.38 -1.95 -1.51 115.31 120.25 1waa h LEU 65 Ca -0.43 -0.04 0.00 0.00 0.09 0.00 0.00 57.88 57.50 1waa h LEU 65 Cb 1.25 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 41.73 1waa h LEU 65 CO 0.67 0.80 0.12 0.61 0.09 0.00 0.00 178.44 180.73 1waa n GLY 66 N -1.33 -0.65 0.06 0.83 0.00 -1.26 -2.28 105.19 100.57 1waa n GLY 66 Ca 0.10 0.12 0.13 0.00 0.00 0.00 0.00 46.02 46.37 1waa n GLY 66 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1waa n MET 67 N -1.94 0.25 -1.68 1.61 2.81 -0.57 -4.89 117.12 112.71 1waa n MET 67 Ca -0.01 -0.12 -0.45 0.00 -1.81 0.00 0.00 57.70 55.31 1waa n MET 67 Cb 0.14 -1.50 -0.04 0.00 -0.71 0.00 0.00 33.22 31.12 1waa n MET 67 CO 0.00 0.00 0.00 2.41 1.51 0.00 0.00 175.97 179.89 1waa n THR 68 N -1.27 0.30 -3.24 2.03 -1.04 -0.96 -4.80 114.28 105.30 1waa n THR 68 Ca 0.08 -0.05 0.00 0.00 -2.04 0.00 0.00 64.05 62.04 1waa n THR 68 Cb 0.33 -1.88 0.00 0.00 -1.82 0.00 0.00 70.33 66.96 1waa n THR 68 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1waa n GLY 69 N 4.02 -0.82 3.67 3.41 0.00 -0.53 -5.00 105.19 109.94 1waa n GLY 69 Ca 0.19 -1.35 -0.40 0.00 0.00 0.00 0.00 46.02 44.46 1waa n GLY 69 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1waa s GLU 70 N -2.00 4.27 -0.22 1.61 2.12 -1.26 -0.81 118.70 122.40 1waa s GLU 70 Ca 0.00 0.70 -0.16 0.00 0.36 0.00 0.00 54.97 55.87 1waa s GLU 70 Cb 0.00 -3.55 -0.04 0.00 0.26 0.00 0.00 34.13 30.81 1waa s GLU 70 CO 0.00 -0.18 0.43 0.08 -0.54 0.00 0.00 175.26 175.05 1waa s VAL 71 N 1.68 5.16 0.17 3.70 1.01 0.90 -0.24 120.40 132.78 1waa s VAL 71 Ca 0.31 0.74 0.08 0.00 0.00 0.00 0.00 61.98 63.11 1waa s VAL 71 Cb -0.16 -3.75 -0.04 0.00 0.00 0.00 0.00 36.38 32.42 1waa s VAL 71 CO 0.12 0.20 -0.16 -0.94 0.00 0.00 0.00 175.10 174.31 1waa s SER 72 N 1.23 2.53 -0.00 3.32 1.04 -0.59 -1.01 113.70 120.22 1waa s SER 72 Ca 0.19 -0.89 0.02 0.00 0.48 0.00 0.00 55.95 55.75 1waa s SER 72 Cb -0.15 -0.14 -0.01 0.00 0.10 0.00 0.00 66.02 65.83 1waa s SER 72 CO 0.09 -0.09 -0.06 0.12 0.98 0.00 0.00 173.24 174.27 1waa s PHE 73 N -2.31 0.57 -0.02 5.02 2.19 -0.27 -0.55 117.98 122.59 1waa s PHE 73 Ca 0.16 -0.13 -0.00 0.00 0.33 0.00 0.00 56.93 57.29 1waa s PHE 73 Cb -0.04 -0.36 0.03 0.00 -1.31 0.00 0.00 43.02 41.33 1waa s PHE 73 CO 0.06 -0.01 0.04 -0.65 1.83 0.00 0.00 175.22 176.48 1waa s GLN 74 N -0.23 -0.02 -0.30 10.12 -1.52 0.05 -2.28 119.66 125.47 1waa s GLN 74 Ca 0.02 0.18 -0.03 0.00 -1.95 0.00 0.00 55.36 53.58 1waa s GLN 74 Cb -0.03 -0.22 0.10 0.00 -0.22 0.00 0.00 33.01 32.65 1waa s GLN 74 CO -0.00 -0.15 0.13 0.00 -0.25 0.00 0.00 175.29 175.02 1waa s ALA 75 N 0.97 0.86 0.00 6.09 0.00 -0.20 -0.21 121.76 129.26 1waa s ALA 75 Ca -0.08 -1.28 0.00 0.00 0.00 0.00 0.00 51.96 50.60 1waa s ALA 75 Cb -0.11 -1.46 0.00 0.00 0.00 0.00 0.00 23.12 21.55 1waa s ALA 75 CO -0.03 -1.68 0.00 0.00 0.00 0.00 0.00 175.76 174.05 1waa n ALA 76 N 5.07 0.00 0.06 0.00 0.00 -1.26 -1.64 120.51 122.74 1waa n ALA 76 Ca -0.04 0.00 -0.14 0.00 0.00 0.00 0.00 53.44 53.26 1waa n ALA 76 Cb 0.42 0.00 -0.14 0.00 0.00 0.00 0.00 19.45 19.73 1waa n ALA 76 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.50 179.46 1waa h GLN 77 N 0.00 0.19 -6.64 0.00 1.08 -1.97 -3.46 115.11 104.31 1waa h GLN 77 Ca 0.00 -0.32 -0.52 0.00 -1.45 0.00 0.00 58.65 56.36 1waa h GLN 77 Cb 0.00 0.12 0.02 0.00 -0.05 0.00 0.00 27.48 27.57 1waa h GLN 77 CO 0.00 1.04 0.59 0.99 -0.95 0.00 0.00 178.83 180.50 1waa s THR 78 N -2.63 3.54 -0.13 -0.54 2.01 -0.65 -5.01 115.64 112.21 1waa s THR 78 Ca -0.07 1.25 -0.21 0.00 0.31 0.00 0.00 61.69 62.98 1waa s THR 78 Cb 0.07 -3.80 0.05 0.00 0.01 0.00 0.00 72.50 68.84 1waa s THR 78 CO 0.85 0.18 0.53 -0.75 -0.69 0.00 0.00 174.62 174.74 1waa s LYS 79 N 0.03 0.74 0.02 4.92 2.47 -1.26 -1.04 119.74 125.61 1waa s LYS 79 Ca 0.55 0.47 -0.18 0.00 -1.56 0.00 0.00 55.97 55.25 1waa s LYS 79 Cb -0.33 0.35 0.03 0.00 -1.46 0.00 0.00 37.83 36.42 1waa s LYS 79 CO 0.36 -0.15 0.40 0.45 0.16 0.00 0.00 175.35 176.56 1waa s SER 80 N -0.34 -0.28 -0.02 1.43 0.15 -0.97 -4.93 113.70 108.74 1waa s SER 80 Ca -0.05 0.08 -0.16 0.00 0.70 0.00 0.00 55.95 56.52 1waa s SER 80 Cb -0.03 0.40 0.03 0.00 -1.71 0.00 0.00 66.02 64.70 1waa s SER 80 CO 0.03 -0.59 0.34 0.00 1.20 0.00 0.00 173.24 174.23 1waa s ALA 81 N -2.03 -0.87 0.11 5.45 0.00 -1.26 -1.12 121.76 122.04 1waa s ALA 81 Ca -0.08 0.44 -0.17 0.00 0.00 0.00 0.00 51.96 52.16 1waa s ALA 81 Cb -0.02 0.03 0.04 0.00 0.00 0.00 0.00 23.12 23.17 1waa s ALA 81 CO 0.01 -0.26 0.41 0.00 0.00 0.00 0.00 175.76 175.91 1waa s ALA 82 N -1.24 -0.97 0.04 0.00 0.00 -0.18 -4.78 121.76 114.63 1waa s ALA 82 Ca -0.13 0.04 -0.29 0.00 0.00 0.00 0.00 51.96 51.59 1waa s ALA 82 Cb -0.05 0.63 -0.04 0.00 0.00 0.00 0.00 23.12 23.66 1waa s ALA 82 CO 0.05 -0.61 0.92 1.21 0.00 0.00 0.00 175.76 177.33 1waa s ASN 83 N -2.64 7.36 -0.25 0.00 3.04 -1.26 -0.07 114.94 121.12 1waa s ASN 83 Ca 0.01 1.64 -0.10 0.00 0.04 0.00 0.00 52.86 54.45 1waa s ASN 83 Cb 0.01 -2.55 -0.04 0.00 -1.54 0.00 0.00 41.25 37.13 1waa s ASN 83 CO -0.10 -0.15 0.14 -0.22 -3.04 0.00 0.00 177.10 173.73 1waa s LEU 84 N 0.51 3.90 -0.20 3.21 0.20 0.01 -0.86 118.68 125.44 1waa s LEU 84 Ca 0.47 -0.00 -0.01 0.00 0.69 0.00 0.00 54.13 55.28 1waa s LEU 84 Cb -0.21 -2.05 0.01 0.00 -0.43 0.00 0.00 46.19 43.50 1waa s LEU 84 CO 0.27 0.02 -0.12 -0.75 -0.29 0.00 0.00 176.35 175.48 1waa s LYS 85 N 1.35 3.14 -0.25 1.98 2.20 -0.08 -1.45 119.74 126.62 1waa s LYS 85 Ca 0.06 -0.76 -0.09 0.00 -0.36 0.00 0.00 55.97 54.83 1waa s LYS 85 Cb -0.15 -2.80 -0.04 0.00 -1.51 0.00 0.00 37.83 33.33 1waa s LYS 85 CO 0.06 -0.23 0.13 0.08 -0.36 0.00 0.00 175.35 175.03 1waa s VAL 86 N 1.38 4.90 0.14 4.02 1.01 -1.26 -0.79 120.40 129.79 1waa s VAL 86 Ca 0.05 0.02 0.05 0.00 0.00 0.00 0.00 61.98 62.10 1waa s VAL 86 Cb -0.14 -3.29 -0.04 0.00 0.00 0.00 0.00 36.38 32.91 1waa s VAL 86 CO -0.08 0.32 0.09 -0.54 0.00 0.00 0.00 175.10 174.89 1waa s LYS 87 N 1.42 2.77 -0.19 2.72 1.02 0.14 -4.85 119.74 122.77 1waa s LYS 87 Ca 0.06 -0.88 -0.11 0.00 0.02 0.00 0.00 55.97 55.06 1waa s LYS 87 Cb -0.15 -2.60 -0.05 0.00 -0.52 0.00 0.00 37.83 34.52 1waa s LYS 87 CO 0.06 0.50 0.18 -2.00 -0.92 0.00 0.00 175.35 173.17 1waa s GLU 88 N -2.87 4.21 0.00 1.68 2.12 -1.26 -1.26 118.70 121.33 1waa s GLU 88 Ca 0.29 -0.12 0.00 0.00 0.36 0.00 0.00 54.97 55.50 1waa s GLU 88 Cb -0.10 -3.42 0.00 0.00 0.26 0.00 0.00 34.13 30.86 1waa s GLU 88 CO 0.22 0.28 0.40 -0.11 -0.54 0.00 0.00 175.26 175.51