#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1waa s ALA -2 N 0.00 3.73 -0.07 4.61 0.00 -1.26 -5.01 121.76 123.77 1waa s ALA -2 Ca 0.00 1.31 0.05 0.00 0.00 0.00 0.00 51.96 53.32 1waa s ALA -2 Cb 0.00 -3.60 -0.01 0.00 0.00 0.00 0.00 23.12 19.51 1waa s ALA -2 CO 0.00 -0.74 -0.22 -1.64 0.00 0.00 0.00 175.76 173.16 1waa s MET -1 N 1.09 2.67 0.43 0.00 1.00 -1.26 -5.11 119.30 118.12 1waa s MET -1 Ca 0.68 -0.85 -0.24 0.00 0.00 0.00 0.00 55.69 55.29 1waa s MET -1 Cb -0.42 -2.26 -0.08 0.00 0.00 0.00 0.00 34.83 32.07 1waa s MET -1 CO 0.31 0.38 1.15 0.00 0.00 0.00 0.00 175.02 176.87 1waa s ALA 0 N -0.15 3.06 0.73 3.03 0.00 -1.26 -5.01 121.76 122.15 1waa s ALA 0 Ca -0.03 0.91 -0.14 0.00 0.00 0.00 0.00 51.96 52.69 1waa s ALA 0 Cb -0.14 -3.36 0.04 0.00 0.00 0.00 0.00 23.12 19.66 1waa s ALA 0 CO 0.04 -0.54 1.18 -0.51 0.00 0.00 0.00 175.76 175.93 1waa s LEU 1 N -2.77 3.29 0.14 0.00 1.02 -1.26 -4.99 118.68 114.11 1waa s LEU 1 Ca 0.60 2.25 -0.30 0.00 0.02 0.00 0.00 54.13 56.70 1waa s LEU 1 Cb -0.28 -4.58 -0.07 0.00 0.02 0.00 0.00 46.19 41.29 1waa s LEU 1 CO 0.35 -2.18 1.02 -0.63 0.02 0.00 0.00 176.35 174.93 1waa s ILE 2 N -2.14 4.23 0.29 -0.59 -1.09 -1.26 -5.02 121.20 115.62 1waa s ILE 2 Ca 0.72 1.89 0.10 0.00 -2.23 0.00 0.00 60.65 61.13 1waa s ILE 2 Cb -0.26 -4.20 -0.05 0.00 -1.58 0.00 0.00 42.46 36.36 1waa s ILE 2 CO 0.46 0.31 -0.15 -1.61 -1.23 0.00 0.00 174.94 172.71 1waa s GLU 3 N -0.16 1.65 -0.21 2.79 2.02 -1.26 -3.77 118.70 119.76 1waa s GLU 3 Ca 0.48 -1.79 -0.25 0.00 0.02 0.00 0.00 54.97 53.43 1waa s GLU 3 Cb -0.26 -1.61 -0.01 0.00 0.10 0.00 0.00 34.13 32.35 1waa s GLU 3 CO 0.32 0.24 0.86 0.08 0.02 0.00 0.00 175.26 176.77 1waa s VAL 4 N -2.64 4.83 -0.22 2.63 1.01 -1.26 -0.86 120.40 123.89 1waa s VAL 4 Ca 0.30 1.65 -0.19 0.00 0.00 0.00 0.00 61.98 63.74 1waa s VAL 4 Cb -0.02 -4.15 -0.18 0.00 0.00 0.00 0.00 36.38 32.03 1waa s VAL 4 CO 0.14 -0.05 0.09 1.21 0.00 0.00 0.00 175.10 176.49 1waa n GLU 5 N 5.74 0.58 -3.93 2.72 2.13 0.12 -4.80 120.64 123.20 1waa n GLU 5 Ca 0.06 0.49 -0.31 0.00 0.66 0.00 0.00 57.16 58.06 1waa n GLU 5 Cb 0.48 -1.69 -0.15 0.00 0.27 0.00 0.00 31.44 30.35 1waa n GLU 5 CO 0.00 0.00 0.00 0.15 -0.41 0.00 0.00 177.13 176.87 1waa s LYS 6 N -2.41 1.28 0.96 5.31 1.02 -0.96 -4.98 119.74 119.96 1waa s LYS 6 Ca -0.31 -1.59 -0.11 0.00 0.02 0.00 0.00 55.97 53.98 1waa s LYS 6 Cb 0.08 -2.82 0.17 0.00 -0.52 0.00 0.00 37.83 34.74 1waa s LYS 6 CO 0.58 -0.93 1.09 -1.25 -0.92 0.00 0.00 175.35 173.92 1waa s PRO 7 N 1.14 0.73 0.43 -1.68 0.04 -1.26 -1.53 135.00 132.87 1waa s PRO 7 Ca 0.09 1.05 -0.26 0.00 0.04 0.00 0.00 61.00 61.93 1waa s PRO 7 Cb -0.18 -1.73 -0.09 0.00 0.04 0.00 0.00 34.50 32.53 1waa s PRO 7 CO -0.13 -2.67 1.43 1.28 0.04 0.00 0.00 177.00 176.95 1waa n LEU 8 N -4.21 4.94 -4.37 -3.56 4.32 -1.26 -4.77 117.00 108.10 1waa n LEU 8 Ca 0.07 1.14 -0.19 0.00 -0.02 0.00 0.00 56.01 57.02 1waa n LEU 8 Cb 0.54 -1.60 -0.10 0.00 -1.62 0.00 0.00 43.42 40.64 1waa n LEU 8 CO 0.54 -0.13 -0.43 -0.72 -1.22 0.00 0.00 177.39 175.43 1waa s TYR 9 N -1.17 1.79 0.55 -1.77 -0.85 -1.26 -4.68 117.35 109.95 1waa s TYR 9 Ca 0.59 -0.58 -0.21 0.00 -0.52 0.00 0.00 57.07 56.36 1waa s TYR 9 Cb -0.46 -0.85 -0.05 0.00 0.38 0.00 0.00 41.96 40.98 1waa s TYR 9 CO 0.59 0.37 1.29 0.20 -1.52 0.00 0.00 175.55 176.48 1waa s GLY 10 N -3.35 2.84 -0.03 5.49 0.00 -1.26 -4.73 107.32 106.28 1waa s GLY 10 Ca 0.24 1.20 0.04 0.00 0.00 0.00 0.00 44.72 46.20 1waa s GLY 10 CO 0.08 1.67 -0.16 0.14 0.00 0.00 0.00 173.10 174.83 1waa s VAL 11 N -1.40 1.34 -0.06 1.40 1.01 -0.73 -4.95 120.40 117.01 1waa s VAL 11 Ca 0.72 -0.69 0.05 0.00 0.00 0.00 0.00 61.98 62.06 1waa s VAL 11 Cb -0.36 -1.15 -0.00 0.00 0.00 0.00 0.00 36.38 34.87 1waa s VAL 11 CO 0.42 0.39 -0.21 -1.83 0.00 0.00 0.00 175.10 173.87 1waa s GLU 12 N -0.10 2.33 0.13 2.72 -1.05 -1.26 -1.72 118.70 119.74 1waa s GLU 12 Ca -0.00 -0.75 0.03 0.00 -0.15 0.00 0.00 54.97 54.10 1waa s GLU 12 Cb -0.10 -1.92 -0.04 0.00 -0.44 0.00 0.00 34.13 31.63 1waa s GLU 12 CO 0.01 0.26 -0.07 0.14 0.95 0.00 0.00 175.26 176.54 1waa s VAL 13 N 0.10 0.92 0.46 1.83 -7.23 -0.89 -5.02 120.40 110.57 1waa s VAL 13 Ca -0.08 -2.00 -0.04 0.00 -1.81 0.00 0.00 61.98 58.04 1waa s VAL 13 Cb -0.14 -1.82 -0.04 0.00 0.56 0.00 0.00 36.38 34.94 1waa s VAL 13 CO 0.04 -0.76 0.75 -0.36 -0.31 0.00 0.00 175.10 174.46 1waa s PHE 14 N -3.49 3.55 0.17 2.82 0.40 -1.26 -0.66 117.98 119.52 1waa s PHE 14 Ca 0.16 0.74 -0.34 0.00 -0.60 0.00 0.00 56.93 56.89 1waa s PHE 14 Cb 0.04 -2.23 -0.14 0.00 0.51 0.00 0.00 43.02 41.19 1waa s PHE 14 CO -0.01 -0.21 1.46 0.28 0.70 0.00 0.00 175.22 177.44 1waa n VAL 15 N -2.18 0.32 0.00 -0.44 0.31 -1.18 -2.05 118.33 113.12 1waa n VAL 15 Ca -0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 64.34 64.25 1waa n VAL 15 Cb 0.55 -1.35 0.00 0.00 -0.91 0.00 0.00 33.84 32.13 1waa n VAL 15 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1waa n GLY 16 N 2.82 1.44 4.00 2.92 0.00 0.19 -4.94 105.19 111.62 1waa n GLY 16 Ca 0.16 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.96 1waa n GLY 16 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1waa s GLU 17 N -0.55 2.03 0.02 1.61 -1.05 -0.87 -3.73 118.70 116.16 1waa s GLU 17 Ca 0.00 -1.16 0.02 0.00 -0.15 0.00 0.00 54.97 53.68 1waa s GLU 17 Cb 0.00 -2.44 -0.04 0.00 -0.44 0.00 0.00 34.13 31.21 1waa s GLU 17 CO 0.00 -1.13 0.04 0.95 0.95 0.00 0.00 175.26 176.07 1waa s THR 18 N -2.93 4.38 -0.02 1.83 -4.23 -1.26 -1.04 115.64 112.36 1waa s THR 18 Ca 0.63 -0.61 0.06 0.00 -1.18 0.00 0.00 61.69 60.59 1waa s THR 18 Cb -0.07 -3.01 -0.02 0.00 1.34 0.00 0.00 72.50 70.74 1waa s THR 18 CO 0.42 0.30 -0.20 0.00 -0.54 0.00 0.00 174.62 174.59 1waa s ALA 19 N -1.20 2.42 -0.08 3.99 0.00 -0.09 -4.97 121.76 121.83 1waa s ALA 19 Ca 0.23 -1.07 0.04 0.00 0.00 0.00 0.00 51.96 51.16 1waa s ALA 19 Cb -0.12 -0.74 0.00 0.00 0.00 0.00 0.00 23.12 22.26 1waa s ALA 19 CO 0.14 0.55 -0.21 -1.01 0.00 0.00 0.00 175.76 175.23 1waa s HIS 20 N -0.70 2.19 0.17 0.00 3.76 -1.26 -1.13 115.29 118.32 1waa s HIS 20 Ca 0.11 -0.81 0.09 0.00 -0.15 0.00 0.00 55.06 54.31 1waa s HIS 20 Cb -0.10 -1.48 -0.04 0.00 1.11 0.00 0.00 32.58 32.07 1waa s HIS 20 CO 0.00 -0.32 -0.12 -0.06 -0.85 0.00 0.00 174.74 173.40 1waa s PHE 21 N 0.27 2.60 -0.10 1.40 0.08 0.55 -4.95 117.98 117.83 1waa s PHE 21 Ca -0.13 -0.23 -0.05 0.00 0.12 0.00 0.00 56.93 56.64 1waa s PHE 21 Cb -0.16 -1.29 0.05 0.00 -0.57 0.00 0.00 43.02 41.05 1waa s PHE 21 CO 0.06 0.49 0.23 -2.00 -0.10 0.00 0.00 175.22 173.90 1waa s GLU 22 N -2.67 0.17 0.02 0.44 2.12 -1.26 -1.40 118.70 116.12 1waa s GLU 22 Ca 0.23 0.54 0.02 0.00 0.36 0.00 0.00 54.97 56.12 1waa s GLU 22 Cb -0.09 -0.12 -0.01 0.00 0.26 0.00 0.00 34.13 34.16 1waa s GLU 22 CO 0.14 -0.19 -0.06 -1.50 -0.54 0.00 0.00 175.26 173.11 1waa s ILE 23 N 1.47 0.43 -0.11 -3.70 2.07 -0.42 -4.03 121.20 116.91 1waa s ILE 23 Ca -0.07 -0.57 0.02 0.00 -1.41 0.00 0.00 60.65 58.62 1waa s ILE 23 Cb -0.11 -0.43 -0.01 0.00 0.13 0.00 0.00 42.46 42.05 1waa s ILE 23 CO -0.08 -0.11 -0.19 -0.70 -1.91 0.00 0.00 174.94 171.95 1waa s GLU 24 N -0.74 3.15 0.45 3.50 2.12 -0.58 -1.11 118.70 125.49 1waa s GLU 24 Ca -0.04 -0.79 0.07 0.00 0.36 0.00 0.00 54.97 54.57 1waa s GLU 24 Cb -0.05 -2.43 0.02 0.00 0.26 0.00 0.00 34.13 31.92 1waa s GLU 24 CO 0.00 0.21 0.61 -0.51 -0.54 0.00 0.00 175.26 175.04 1waa s LEU 25 N 0.29 3.57 0.16 2.70 1.02 0.43 0.13 118.68 126.98 1waa s LEU 25 Ca -0.14 -0.39 0.25 0.00 0.02 0.00 0.00 54.13 53.86 1waa s LEU 25 Cb -0.17 -2.63 0.92 0.00 0.02 0.00 0.00 46.19 44.33 1waa s LEU 25 CO 0.07 -0.85 1.75 -1.54 0.02 0.00 0.00 176.35 175.80 1waa n SER 26 N -1.94 0.51 -3.85 2.29 3.41 -0.04 -4.58 113.62 109.43 1waa n SER 26 Ca 0.08 0.58 -0.12 0.00 -0.26 0.00 0.00 58.87 59.15 1waa n SER 26 Cb 0.59 -0.70 -0.12 0.00 -0.26 0.00 0.00 64.21 63.72 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 0.70 4.33 0.41 -1.26 -4.97 118.70 115.06 1waa s GLU 27 Ca 0.09 -0.05 -0.11 0.00 -0.41 0.00 0.00 54.97 54.48 1waa s GLU 27 Cb 0.12 0.13 0.01 0.00 -1.78 0.00 0.00 34.13 32.61 1waa s GLU 27 CO 0.49 -0.05 1.08 -1.25 -0.49 0.00 0.00 175.26 175.03 1waa s PRO 28 N -0.52 2.92 -1.42 0.39 0.04 -1.26 -4.39 135.00 130.75 1waa s PRO 28 Ca -0.06 0.62 -0.01 0.00 0.04 0.00 0.00 61.00 61.59 1waa s PRO 28 Cb -0.04 -2.01 0.00 0.00 0.04 0.00 0.00 34.50 32.49 1waa s PRO 28 CO 0.01 -1.03 0.12 -0.25 0.04 0.00 0.00 177.00 175.88 1waa n ASP 29 N -3.03 -5.10 -4.71 6.66 8.00 -1.14 -4.92 116.55 112.32 1waa n ASP 29 Ca 0.07 -0.07 -0.36 0.00 0.71 0.00 0.00 54.79 55.14 1waa n ASP 29 Cb 0.56 -4.13 -0.08 0.00 -0.02 0.00 0.00 41.12 37.44 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 -2.90 5.37 -0.06 2.53 1.01 -1.26 -5.05 120.40 120.03 1waa s VAL 30 Ca 0.06 0.28 -0.30 0.00 0.00 0.00 0.00 61.98 62.02 1waa s VAL 30 Cb -0.03 -3.52 -0.04 0.00 0.00 0.00 0.00 36.38 32.79 1waa s VAL 30 CO 0.07 0.39 1.37 -2.28 0.00 0.00 0.00 175.10 174.66 1waa s HIS 31 N 0.64 2.78 0.26 5.22 2.46 -1.26 -5.02 115.29 120.36 1waa s HIS 31 Ca 0.10 0.84 0.12 0.00 0.47 0.00 0.00 55.06 56.59 1waa s HIS 31 Cb -0.12 -3.62 -0.05 0.00 -0.13 0.00 0.00 32.58 28.66 1waa s HIS 31 CO 0.01 -2.27 -0.21 0.20 -2.47 0.00 0.00 174.74 170.00 1waa s GLY 32 N 2.06 1.85 -0.05 1.59 0.00 -1.26 -4.22 107.32 107.29 1waa s GLY 32 Ca 0.62 -1.83 0.02 0.00 0.00 0.00 0.00 44.72 43.53 1waa s GLY 32 CO 0.23 -1.91 -0.10 1.62 0.00 0.00 0.00 173.10 172.95 1waa s GLN 33 N -3.34 1.26 0.14 2.90 0.74 -0.16 -4.97 119.66 116.23 1waa s GLN 33 Ca 0.28 -0.31 0.04 0.00 0.05 0.00 0.00 55.36 55.42 1waa s GLN 33 Cb -0.06 -1.12 -0.04 0.00 1.10 0.00 0.00 33.01 32.90 1waa s GLN 33 CO 0.14 0.04 0.12 -1.58 -0.55 0.00 0.00 175.29 173.46 1waa s TRP 34 N 0.55 3.16 -0.01 1.67 0.52 -1.26 -1.22 118.94 122.34 1waa s TRP 34 Ca -0.10 0.01 -0.08 0.00 0.02 0.00 0.00 56.10 55.96 1waa s TRP 34 Cb -0.13 -1.55 0.01 0.00 -1.15 0.00 0.00 33.47 30.65 1waa s TRP 34 CO 0.02 0.52 0.16 0.15 0.02 0.00 0.00 176.95 177.81 1waa s LYS 35 N -2.88 0.45 -0.18 4.98 1.02 -0.19 -1.31 119.74 121.63 1waa s LYS 35 Ca 0.30 -0.27 -0.00 0.00 0.02 0.00 0.00 55.97 56.02 1waa s LYS 35 Cb -0.11 0.19 0.05 0.00 -0.52 0.00 0.00 37.83 37.44 1waa s LYS 35 CO 0.23 -0.10 -0.05 -1.17 -0.92 0.00 0.00 175.35 173.34 1waa s LEU 36 N -1.11 1.76 -1.34 3.17 0.20 -0.94 -0.25 118.68 120.17 1waa s LEU 36 Ca -0.12 -0.76 -0.06 0.00 0.69 0.00 0.00 54.13 53.89 1waa s LEU 36 Cb -0.06 -0.95 0.02 0.00 -0.43 0.00 0.00 46.19 44.77 1waa s LEU 36 CO 0.02 -0.20 0.98 0.29 -0.29 0.00 0.00 176.35 177.15 1waa n LYS 37 N 4.85 -6.41 -0.92 1.98 5.02 0.12 -2.57 118.16 120.22 1waa n LYS 37 Ca -0.12 0.74 0.00 0.00 -2.02 0.00 0.00 58.31 56.91 1waa n LYS 37 Cb 0.47 -5.64 0.00 0.00 -0.02 0.00 0.00 35.03 29.84 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 0.50 3.50 0.72 0.00 -1.26 -5.03 105.19 102.00 1waa n GLY 38 Ca -0.13 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.55 1waa n GLY 38 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1waa s GLN 39 N -0.50 3.44 0.24 1.61 1.11 -1.06 -5.06 119.66 119.44 1waa s GLN 39 Ca 0.00 -0.55 -0.31 0.00 0.01 0.00 0.00 55.36 54.50 1waa s GLN 39 Cb 0.00 -2.80 -0.12 0.00 -1.01 0.00 0.00 33.01 29.08 1waa s GLN 39 CO 0.00 0.33 1.64 -2.30 0.01 0.00 0.00 175.29 174.96 1waa n PRO 40 N 3.26 2.63 -2.87 2.91 -0.02 -1.26 -2.21 135.00 137.45 1waa n PRO 40 Ca -0.18 0.94 -0.41 0.00 -2.02 0.00 0.00 63.50 61.84 1waa n PRO 40 Cb 0.53 -2.75 -0.04 0.00 -0.02 0.00 0.00 33.50 31.22 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 0.44 4.42 -0.30 2.45 1.43 -0.43 -4.93 118.68 121.75 1waa s LEU 41 Ca 0.71 1.54 -0.11 0.00 -1.03 0.00 0.00 54.13 55.23 1waa s LEU 41 Cb -0.53 -3.37 -0.03 0.00 0.03 0.00 0.00 46.19 42.29 1waa s LEU 41 CO 0.40 -0.10 0.19 0.00 0.23 0.00 0.00 176.35 177.07 1waa s ALA 42 N 0.38 3.44 0.19 4.21 0.00 -1.26 -4.84 121.76 123.87 1waa s ALA 42 Ca 0.44 -1.25 -0.33 0.00 0.00 0.00 0.00 51.96 50.82 1waa s ALA 42 Cb -0.21 -2.48 -0.13 0.00 0.00 0.00 0.00 23.12 20.29 1waa s ALA 42 CO 0.25 -0.75 1.56 0.00 0.00 0.00 0.00 175.76 176.82 1waa n ALA 43 N 5.05 1.52 -2.91 0.00 0.00 -1.26 -4.79 120.51 118.11 1waa n ALA 43 Ca -0.14 0.43 -0.15 0.00 0.00 0.00 0.00 53.44 53.59 1waa n ALA 43 Cb 0.51 -2.36 -0.04 0.00 0.00 0.00 0.00 19.45 17.56 1waa n ALA 43 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 1waa s SER 44 N 0.81 0.93 0.25 0.00 0.01 0.87 -4.97 113.70 111.59 1waa s SER 44 Ca 0.76 -1.49 -0.05 0.00 1.31 0.00 0.00 55.95 56.48 1waa s SER 44 Cb -0.65 0.67 0.31 0.00 0.21 0.00 0.00 66.02 66.56 1waa s SER 44 CO 0.40 -1.31 1.89 -0.65 0.41 0.00 0.00 173.24 173.97 1waa h PRO 45 N 2.10 1.11 -0.01 12.44 0.11 -2.00 -2.79 132.00 142.97 1waa h PRO 45 Ca -0.28 -0.07 0.00 0.00 0.11 0.00 0.00 66.00 65.76 1waa h PRO 45 Cb 1.24 -0.25 0.00 0.00 0.11 0.00 0.00 31.00 32.10 1waa h PRO 45 CO 0.39 0.74 -0.20 -0.25 -0.21 0.00 0.00 178.00 178.47 1waa n ASP 46 N -4.51 1.00 -3.44 -2.05 8.00 -1.26 -4.65 116.55 109.64 1waa n ASP 46 Ca 0.12 -0.93 -0.27 0.00 0.71 0.00 0.00 54.79 54.42 1waa n ASP 46 Cb 0.11 0.08 -0.11 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 1.05 3.94 -0.24 0.00 2.02 0.26 -0.09 118.70 125.64 1waa s GLU 48 Ca 0.19 -0.36 -0.04 0.00 0.02 0.00 0.00 54.97 54.78 1waa s GLU 48 Cb -0.20 -3.23 0.00 0.00 0.10 0.00 0.00 34.13 30.80 1waa s GLU 48 CO -0.01 0.22 -0.02 0.42 0.02 0.00 0.00 175.26 175.90 1waa s ILE 49 N 0.51 3.40 -0.04 -1.63 1.01 -1.26 -0.90 121.20 122.28 1waa s ILE 49 Ca 0.03 -0.62 0.06 0.00 0.00 0.00 0.00 60.65 60.12 1waa s ILE 49 Cb -0.13 -2.62 -0.01 0.00 0.01 0.00 0.00 42.46 39.71 1waa s ILE 49 CO 0.01 0.32 -0.23 -0.63 0.00 0.00 0.00 174.94 174.40 1waa s ILE 50 N 1.46 1.88 -0.02 2.92 -1.09 -0.07 -5.01 121.20 121.27 1waa s ILE 50 Ca 0.04 -0.99 0.02 0.00 -2.23 0.00 0.00 60.65 57.50 1waa s ILE 50 Cb -0.15 -1.59 0.00 0.00 -1.58 0.00 0.00 42.46 39.15 1waa s ILE 50 CO -0.02 0.53 -0.08 -1.61 -1.23 0.00 0.00 174.94 172.52 1waa s GLU 51 N -0.25 0.86 -0.24 2.79 8.01 -1.26 -0.52 118.70 128.10 1waa s GLU 51 Ca 0.00 -0.27 -0.03 0.00 0.01 0.00 0.00 54.97 54.68 1waa s GLU 51 Cb -0.12 -0.82 0.13 0.00 -4.31 0.00 0.00 34.13 29.01 1waa s GLU 51 CO 0.02 0.10 0.39 -2.00 0.01 0.00 0.00 175.26 173.78 1waa s GLU 52 N 0.18 0.35 7.99 1.61 2.12 -0.23 -5.03 118.70 125.70 1waa s GLU 52 Ca -0.03 0.62 0.00 0.00 0.36 0.00 0.00 54.97 55.92 1waa s GLU 52 Cb -0.08 -0.33 0.00 0.00 0.26 0.00 0.00 34.13 33.98 1waa s GLU 52 CO 0.00 -0.58 0.00 0.41 -0.54 0.00 0.00 175.26 174.55 1waa n GLY 53 N 5.37 3.84 0.03 -1.50 0.00 -1.26 -1.56 105.19 110.11 1waa n GLY 53 Ca -0.04 -0.03 0.12 0.00 0.00 0.00 0.00 46.02 46.07 1waa n GLY 53 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1waa n LYS 54 N 13.99 0.07 -3.27 1.61 5.02 -1.26 -2.88 118.16 131.44 1waa n LYS 54 Ca 0.00 0.15 -0.38 0.00 -2.02 0.00 0.00 58.31 56.06 1waa n LYS 54 Cb 0.00 -1.59 -0.06 0.00 -0.02 0.00 0.00 35.03 33.36 1waa n LYS 54 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 1waa s LYS 55 N -3.05 4.30 -0.08 1.97 -0.14 -0.60 -0.43 119.74 121.71 1waa s LYS 55 Ca 0.11 0.59 0.03 0.00 -1.36 0.00 0.00 55.97 55.34 1waa s LYS 55 Cb 0.14 -3.38 0.01 0.00 -1.68 0.00 0.00 37.83 32.92 1waa s LYS 55 CO 0.46 0.28 -0.16 -1.01 -0.76 0.00 0.00 175.35 174.16 1waa s HIS 56 N 0.16 1.84 0.03 3.18 3.76 -0.27 -1.07 115.29 122.92 1waa s HIS 56 Ca 0.29 -0.71 0.06 0.00 -0.15 0.00 0.00 55.06 54.55 1waa s HIS 56 Cb -0.17 -1.29 -0.02 0.00 1.11 0.00 0.00 32.58 32.21 1waa s HIS 56 CO 0.14 -0.32 -0.17 0.42 -0.85 0.00 0.00 174.74 173.95 1waa s ILE 57 N 0.53 1.38 -0.11 0.60 1.01 0.32 -1.30 121.20 123.63 1waa s ILE 57 Ca -0.16 -0.99 0.02 0.00 0.00 0.00 0.00 60.65 59.52 1waa s ILE 57 Cb -0.16 -1.20 0.01 0.00 0.01 0.00 0.00 42.46 41.12 1waa s ILE 57 CO 0.05 0.19 -0.16 -0.22 0.00 0.00 0.00 174.94 174.81 1waa s LEU 58 N -0.94 1.74 -0.17 2.97 2.96 -0.49 -0.89 118.68 123.87 1waa s LEU 58 Ca 0.05 -0.44 -0.02 0.00 -0.22 0.00 0.00 54.13 53.50 1waa s LEU 58 Cb -0.08 -1.11 -0.01 0.00 0.50 0.00 0.00 46.19 45.49 1waa s LEU 58 CO 0.01 0.02 -0.08 -0.63 -1.32 0.00 0.00 176.35 174.35 1waa s ILE 59 N 0.99 3.33 -0.22 6.68 1.01 -0.08 -0.33 121.20 132.58 1waa s ILE 59 Ca -0.06 -0.54 0.02 0.00 0.00 0.00 0.00 60.65 60.06 1waa s ILE 59 Cb -0.15 -2.46 0.05 0.00 0.01 0.00 0.00 42.46 39.91 1waa s ILE 59 CO -0.02 0.48 -0.11 -0.76 0.00 0.00 0.00 174.94 174.53 1waa s LEU 60 N 0.78 2.70 0.33 2.97 1.43 -0.29 -0.58 118.68 126.02 1waa s LEU 60 Ca -0.03 -1.06 -0.04 0.00 -1.03 0.00 0.00 54.13 51.97 1waa s LEU 60 Cb -0.15 -1.37 -0.05 0.00 0.03 0.00 0.00 46.19 44.65 1waa s LEU 60 CO 0.01 -0.15 0.59 -1.00 0.23 0.00 0.00 176.35 176.03 1waa s HIS 61 N 1.28 3.49 -1.32 0.29 3.76 -0.39 -0.91 115.29 121.50 1waa s HIS 61 Ca -0.04 0.61 -0.07 0.00 -0.15 0.00 0.00 55.06 55.42 1waa s HIS 61 Cb -0.17 -2.09 -0.00 0.00 1.11 0.00 0.00 32.58 31.42 1waa s HIS 61 CO -0.08 0.10 0.55 -1.71 -0.85 0.00 0.00 174.74 172.76 1waa n ASN 62 N -1.27 -1.89 -4.73 1.40 2.85 -1.18 -4.88 115.26 105.57 1waa n ASN 62 Ca -0.02 -1.00 -0.39 0.00 -0.11 0.00 0.00 54.58 53.06 1waa n ASN 62 Cb 0.54 -3.18 0.04 0.00 1.24 0.00 0.00 39.78 38.42 1waa n ASN 62 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1waa s GLN 64 N -2.71 1.22 0.30 0.00 -1.52 -1.26 0.57 119.66 116.26 1waa s GLN 64 Ca 0.69 -1.28 0.05 0.00 -1.95 0.00 0.00 55.36 52.87 1waa s GLN 64 Cb -0.44 -1.45 0.71 0.00 -0.22 0.00 0.00 33.01 31.62 1waa s GLN 64 CO 0.51 0.32 1.77 -0.07 -0.25 0.00 0.00 175.29 177.58 1waa h LEU 65 N 3.74 0.75 -2.23 2.90 3.38 -1.96 0.31 115.31 122.19 1waa h LEU 65 Ca -0.45 0.10 0.00 0.00 0.09 0.00 0.00 57.88 57.61 1waa h LEU 65 Cb 1.19 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.91 1waa h LEU 65 CO 0.44 0.26 0.08 1.23 0.09 0.00 0.00 178.44 180.54 1waa h GLY 66 N 0.74 0.00 1.13 0.83 0.00 -1.96 -2.37 103.07 101.44 1waa h GLY 66 Ca 0.57 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.90 1waa h GLY 66 CO -0.38 0.00 -0.22 1.03 0.00 0.00 0.00 176.54 176.96 1waa n MET 67 N -2.74 0.32 -1.66 4.80 2.81 0.11 -4.88 117.12 115.89 1waa n MET 67 Ca -0.02 -0.13 -0.48 0.00 -1.81 0.00 0.00 57.70 55.26 1waa n MET 67 Cb 0.13 -1.50 -0.05 0.00 -0.71 0.00 0.00 33.22 31.10 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 -1.22 0.13 -2.18 2.03 -1.04 -0.89 -4.82 114.28 106.29 1waa n THR 68 Ca 0.10 -0.02 0.00 0.00 -2.04 0.00 0.00 64.05 62.08 1waa n THR 68 Cb 0.32 -1.47 0.00 0.00 -1.82 0.00 0.00 70.33 67.36 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 3.49 -1.80 3.70 3.41 0.00 0.68 -4.99 105.19 109.69 1waa n GLY 69 Ca 0.19 -1.32 -0.41 0.00 0.00 0.00 0.00 46.02 44.47 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 -1.97 4.47 -0.19 1.61 2.12 -1.26 0.85 118.70 124.33 1waa s GLU 70 Ca 0.00 1.22 -0.09 0.00 0.36 0.00 0.00 54.97 56.46 1waa s GLU 70 Cb 0.00 -3.49 -0.05 0.00 0.26 0.00 0.00 34.13 30.86 1waa s GLU 70 CO 0.00 -0.10 0.10 0.08 -0.54 0.00 0.00 175.26 174.80 1waa s VAL 71 N 1.29 5.17 0.13 3.70 1.01 0.32 0.15 120.40 132.18 1waa s VAL 71 Ca 0.46 0.10 0.06 0.00 0.00 0.00 0.00 61.98 62.60 1waa s VAL 71 Cb -0.19 -3.35 -0.04 0.00 0.00 0.00 0.00 36.38 32.80 1waa s VAL 71 CO 0.22 0.46 -0.13 -0.94 0.00 0.00 0.00 175.10 174.70 1waa s SER 72 N 0.30 1.96 0.03 3.32 1.04 0.66 -1.37 113.70 119.65 1waa s SER 72 Ca 0.06 -0.87 0.02 0.00 0.48 0.00 0.00 55.95 55.64 1waa s SER 72 Cb -0.12 -0.05 -0.02 0.00 0.10 0.00 0.00 66.02 65.93 1waa s SER 72 CO -0.01 -0.20 -0.08 0.12 0.98 0.00 0.00 173.24 174.05 1waa s PHE 73 N -2.51 0.70 -0.12 5.02 2.19 0.17 -1.03 117.98 122.41 1waa s PHE 73 Ca 0.12 -0.41 -0.07 0.00 0.33 0.00 0.00 56.93 56.89 1waa s PHE 73 Cb -0.03 -0.42 0.04 0.00 -1.31 0.00 0.00 43.02 41.30 1waa s PHE 73 CO 0.03 -0.05 0.29 -1.14 1.83 0.00 0.00 175.22 176.18 1waa s GLN 74 N -1.28 0.28 -0.13 10.12 0.74 -0.36 -2.03 119.66 127.00 1waa s GLN 74 Ca -0.06 0.55 -0.04 0.00 0.05 0.00 0.00 55.36 55.86 1waa s GLN 74 Cb -0.08 -0.02 0.05 0.00 1.10 0.00 0.00 33.01 34.06 1waa s GLN 74 CO 0.00 -0.13 0.07 0.00 -0.55 0.00 0.00 175.29 174.68 1waa s ALA 75 N 0.96 0.48 0.00 1.58 0.00 -0.03 -0.98 121.76 123.77 1waa s ALA 75 Ca -0.07 -0.21 0.00 0.00 0.00 0.00 0.00 51.96 51.68 1waa s ALA 75 Cb -0.07 -0.92 0.00 0.00 0.00 0.00 0.00 23.12 22.13 1waa s ALA 75 CO -0.07 -0.92 0.00 0.00 0.00 0.00 0.00 175.76 174.77 1waa n ALA 76 N 5.24 0.00 0.25 0.00 0.00 -1.26 -0.82 120.51 123.92 1waa n ALA 76 Ca -0.06 0.00 0.07 0.00 0.00 0.00 0.00 53.44 53.44 1waa n ALA 76 Cb 0.49 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 19.85 1waa n ALA 76 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 1waa n ASN 77 N 7.37 1.35 -4.73 0.00 6.94 -1.26 -5.00 115.26 119.93 1waa n ASN 77 Ca 0.00 -0.33 -0.39 0.00 -0.02 0.00 0.00 54.58 53.84 1waa n ASN 77 Cb 0.00 1.38 -0.05 0.00 -2.36 0.00 0.00 39.78 38.74 1waa n ASN 77 CO 0.00 0.00 0.00 0.42 -1.03 0.00 0.00 177.26 176.65 1waa s THR 78 N -2.68 5.02 0.01 5.53 -4.23 -0.00 -5.00 115.64 114.29 1waa s THR 78 Ca -0.01 1.30 0.02 0.00 -1.18 0.00 0.00 61.69 61.82 1waa s THR 78 Cb 0.09 -3.97 -0.01 0.00 1.34 0.00 0.00 72.50 69.95 1waa s THR 78 CO 0.57 0.32 -0.06 -0.75 -0.54 0.00 0.00 174.62 174.15 1waa s LYS 79 N 0.43 0.46 -0.04 3.99 2.20 -1.26 -0.85 119.74 124.67 1waa s LYS 79 Ca 0.34 -0.40 -0.11 0.00 -0.36 0.00 0.00 55.97 55.43 1waa s LYS 79 Cb -0.18 -0.36 0.02 0.00 -1.51 0.00 0.00 37.83 35.80 1waa s LYS 79 CO 0.17 0.09 0.25 0.45 -0.36 0.00 0.00 175.35 175.95 1waa s SER 80 N -0.68 -0.17 0.01 1.43 0.15 -0.86 -4.92 113.70 108.67 1waa s SER 80 Ca -0.03 0.17 0.01 0.00 0.70 0.00 0.00 55.95 56.80 1waa s SER 80 Cb -0.05 0.37 -0.01 0.00 -1.71 0.00 0.00 66.02 64.62 1waa s SER 80 CO 0.00 -0.31 -0.03 0.00 1.20 0.00 0.00 173.24 174.10 1waa s ALA 81 N -0.84 0.19 0.23 5.45 0.00 -1.26 -0.65 121.76 124.88 1waa s ALA 81 Ca -0.09 -0.36 -0.09 0.00 0.00 0.00 0.00 51.96 51.42 1waa s ALA 81 Cb -0.05 0.05 -0.02 0.00 0.00 0.00 0.00 23.12 23.10 1waa s ALA 81 CO 0.02 -0.05 0.36 0.00 0.00 0.00 0.00 175.76 176.10 1waa s ALA 82 N -0.76 0.25 -0.11 0.00 0.00 -0.47 -4.81 121.76 115.86 1waa s ALA 82 Ca -0.07 -1.17 -0.11 0.00 0.00 0.00 0.00 51.96 50.61 1waa s ALA 82 Cb -0.05 1.18 -0.05 0.00 0.00 0.00 0.00 23.12 24.20 1waa s ALA 82 CO -0.00 -0.77 0.26 -0.80 0.00 0.00 0.00 175.76 174.45 1waa s ASN 83 N -3.07 6.49 -0.28 0.00 0.02 -1.26 -0.52 114.94 116.32 1waa s ASN 83 Ca 0.28 0.58 -0.14 0.00 -1.02 0.00 0.00 52.86 52.56 1waa s ASN 83 Cb 0.02 -2.15 -0.04 0.00 0.02 0.00 0.00 41.25 39.10 1waa s ASN 83 CO 0.10 0.26 0.32 -0.22 0.02 0.00 0.00 177.10 177.58 1waa s LEU 84 N -0.39 4.08 -0.33 0.60 0.20 0.25 -1.78 118.68 121.31 1waa s LEU 84 Ca 0.17 0.14 -0.05 0.00 0.69 0.00 0.00 54.13 55.08 1waa s LEU 84 Cb -0.13 -2.33 0.04 0.00 -0.43 0.00 0.00 46.19 43.35 1waa s LEU 84 CO 0.06 -0.16 0.08 -0.54 -0.29 0.00 0.00 176.35 175.49 1waa s LYS 85 N 1.97 2.55 -0.27 1.98 1.02 -0.70 -0.23 119.74 126.06 1waa s LYS 85 Ca 0.12 -1.22 -0.24 0.00 0.02 0.00 0.00 55.97 54.65 1waa s LYS 85 Cb -0.16 -3.39 -0.00 0.00 -0.52 0.00 0.00 37.83 33.76 1waa s LYS 85 CO 0.10 -0.67 0.81 0.08 -0.92 0.00 0.00 175.35 174.75 1waa s VAL 86 N 1.35 4.82 -0.10 3.17 1.01 -1.26 -2.10 120.40 127.29 1waa s VAL 86 Ca -0.02 1.37 -0.11 0.00 0.00 0.00 0.00 61.98 63.21 1waa s VAL 86 Cb -0.20 -4.13 -0.05 0.00 0.00 0.00 0.00 36.38 32.01 1waa s VAL 86 CO 0.02 -0.16 0.26 -0.54 0.00 0.00 0.00 175.10 174.67 1waa s LYS 87 N 2.90 3.83 0.00 2.72 1.02 0.16 -4.79 119.74 125.59 1waa s LYS 87 Ca 0.33 0.08 0.24 0.00 0.02 0.00 0.00 55.97 56.64 1waa s LYS 87 Cb -0.15 -3.27 1.41 0.00 -0.52 0.00 0.00 37.83 35.30 1waa s LYS 87 CO 0.10 0.59 1.78 -1.91 -0.92 0.00 0.00 175.35 174.99