#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1mg3 n LYS 2 N 0.00 0.29 -3.78 -1.24 4.76 -1.01 -4.85 118.16 112.32 1mg3 n LYS 2 Ca 0.00 0.03 -0.12 0.00 -2.87 0.00 0.00 58.31 55.35 1mg3 n LYS 2 Cb 0.00 -1.63 -0.08 0.00 -1.84 0.00 0.00 35.03 31.48 1mg3 n LYS 2 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1mg3 s ALA 3 N -3.19 -0.66 0.06 7.82 0.00 -1.26 -0.05 121.76 124.48 1mg3 s ALA 3 Ca 0.05 0.12 0.09 0.00 0.00 0.00 0.00 51.96 52.21 1mg3 s ALA 3 Cb 0.14 0.17 -0.03 0.00 0.00 0.00 0.00 23.12 23.40 1mg3 s ALA 3 CO 0.77 -0.31 -0.23 0.95 0.00 0.00 0.00 175.76 176.94 1mg3 s THR 4 N -1.80 2.43 -0.37 0.00 -4.23 -0.03 -4.93 115.64 106.70 1mg3 s THR 4 Ca -0.10 -1.37 -0.16 0.00 -1.18 0.00 0.00 61.69 58.88 1mg3 s THR 4 Cb -0.04 -2.00 0.00 0.00 1.34 0.00 0.00 72.50 71.80 1mg3 s THR 4 CO 0.01 0.31 0.40 -0.63 -0.54 0.00 0.00 174.62 174.17 1mg3 s ILE 5 N -0.90 5.13 0.08 2.99 1.01 -1.26 -0.82 121.20 127.43 1mg3 s ILE 5 Ca 0.13 -0.07 -0.27 0.00 0.00 0.00 0.00 60.65 60.44 1mg3 s ILE 5 Cb -0.10 -3.91 -0.17 0.00 0.01 0.00 0.00 42.46 38.29 1mg3 s ILE 5 CO 0.04 -0.22 1.67 -0.65 0.00 0.00 0.00 174.94 175.79 1mg3 h PRO 6 N 8.55 -0.36 -4.50 2.79 0.11 -1.95 -3.42 132.00 133.22 1mg3 h PRO 6 Ca -0.28 0.02 -0.54 0.00 0.11 0.00 0.00 66.00 65.31 1mg3 h PRO 6 Cb 1.13 0.08 -0.35 0.00 0.11 0.00 0.00 31.00 31.97 1mg3 h PRO 6 CO 0.73 -0.22 -0.82 0.45 -0.21 0.00 0.00 178.00 177.93 1mg3 s SER 7 N -4.88 2.12 0.33 -2.05 0.15 -1.26 -5.02 113.70 103.08 1mg3 s SER 7 Ca -0.15 -0.34 0.09 0.00 0.70 0.00 0.00 55.95 56.24 1mg3 s SER 7 Cb 0.05 -0.92 0.57 0.00 -1.71 0.00 0.00 66.02 64.01 1mg3 s SER 7 CO 0.64 -0.02 1.76 1.05 1.20 0.00 0.00 173.24 177.87 1mg3 h GLU 8 N 7.52 0.17 -6.32 5.44 9.09 -1.95 -3.43 114.58 125.10 1mg3 h GLU 8 Ca -0.31 -0.07 -0.59 0.00 0.05 0.00 0.00 59.36 58.43 1mg3 h GLU 8 Cb 1.16 -0.01 -0.12 0.00 -1.65 0.00 0.00 28.75 28.14 1mg3 h GLU 8 CO 0.46 0.52 -0.69 -1.12 0.05 0.00 0.00 179.01 178.23 1mg3 s SER 9 N -6.89 4.34 0.56 3.06 0.01 -1.26 -4.79 113.70 108.73 1mg3 s SER 9 Ca -0.04 -0.64 -0.20 0.00 1.31 0.00 0.00 55.95 56.38 1mg3 s SER 9 Cb 0.14 -0.75 -0.04 0.00 0.21 0.00 0.00 66.02 65.57 1mg3 s SER 9 CO 0.75 0.05 1.26 -2.84 0.41 0.00 0.00 173.24 172.88 1mg3 s PRO 10 N -3.25 3.11 0.22 12.44 0.02 -1.26 -4.93 135.00 141.35 1mg3 s PRO 10 Ca 0.28 1.99 0.04 0.00 0.02 0.00 0.00 61.00 63.33 1mg3 s PRO 10 Cb -0.07 -2.11 -0.05 0.00 0.02 0.00 0.00 34.50 32.28 1mg3 s PRO 10 CO 0.17 -1.14 -0.03 -0.59 -0.33 0.00 0.00 177.00 175.08 1mg3 s PHE 11 N -1.46 1.58 0.09 6.54 -0.71 -0.59 -4.88 117.98 118.55 1mg3 s PHE 11 Ca 0.74 -0.86 -0.32 0.00 -1.04 0.00 0.00 56.93 55.45 1mg3 s PHE 11 Cb -0.34 -0.89 -0.11 0.00 -1.21 0.00 0.00 43.02 40.46 1mg3 s PHE 11 CO 0.39 0.04 1.83 0.00 -1.34 0.00 0.00 175.22 176.14 1mg3 n ALA 12 N -0.41 1.88 -0.16 1.99 0.00 -1.26 0.14 120.51 122.70 1mg3 n ALA 12 Ca -0.06 0.31 0.10 0.00 0.00 0.00 0.00 53.44 53.79 1mg3 n ALA 12 Cb 0.63 -2.57 0.42 0.00 0.00 0.00 0.00 19.45 17.94 1mg3 n ALA 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1mg3 h ALA 13 N 8.56 1.86 0.00 0.00 0.00 -1.57 -0.20 119.26 127.91 1mg3 h ALA 13 Ca -0.47 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.43 1mg3 h ALA 13 Cb 1.23 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.89 1mg3 h ALA 13 CO 0.94 -0.01 0.02 0.00 0.00 0.00 0.00 179.25 180.20 1mg3 n ALA 14 N -2.48 1.05 0.62 0.00 0.00 -1.26 -0.35 120.51 118.09 1mg3 n ALA 14 Ca 0.11 0.00 0.11 0.00 0.00 0.00 0.00 53.44 53.66 1mg3 n ALA 14 Cb 0.33 -0.96 0.27 0.00 0.00 0.00 0.00 19.45 19.10 1mg3 n ALA 14 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1mg3 n GLU 15 N -1.38 2.19 -3.31 0.00 1.02 -0.09 -4.89 120.64 114.18 1mg3 n GLU 15 Ca 0.00 -1.80 -0.39 0.00 -0.02 0.00 0.00 57.16 54.95 1mg3 n GLU 15 Cb 0.02 -1.45 -0.07 0.00 -0.02 0.00 0.00 31.44 29.92 1mg3 n GLU 15 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 1mg3 s VAL 16 N -1.55 5.15 0.38 2.62 1.01 0.52 -5.04 120.40 123.49 1mg3 s VAL 16 Ca 0.36 0.86 -0.28 0.00 0.00 0.00 0.00 61.98 62.92 1mg3 s VAL 16 Cb 0.20 -3.80 -0.11 0.00 0.00 0.00 0.00 36.38 32.68 1mg3 s VAL 16 CO 0.28 0.22 1.48 0.00 0.00 0.00 0.00 175.10 177.07 1mg3 s ALA 17 N 1.44 3.56 0.30 5.51 0.00 -1.26 -4.93 121.76 126.38 1mg3 s ALA 17 Ca 0.22 1.56 -0.29 0.00 0.00 0.00 0.00 51.96 53.45 1mg3 s ALA 17 Cb -0.15 -3.60 -0.10 0.00 0.00 0.00 0.00 23.12 19.26 1mg3 s ALA 17 CO 0.09 -1.05 1.29 -0.51 0.00 0.00 0.00 175.76 175.58 1mg3 s ASP 18 N -0.17 6.84 0.00 0.00 1.01 -1.26 -2.15 116.67 120.94 1mg3 s ASP 18 Ca 0.53 2.60 0.00 0.00 0.71 0.00 0.00 52.55 56.39 1mg3 s ASP 18 Cb -0.46 -2.64 0.00 0.00 1.01 0.00 0.00 42.92 40.83 1mg3 s ASP 18 CO 0.63 -0.49 0.00 0.61 0.21 0.00 0.00 175.17 176.12 1mg3 n GLY 19 N 1.11 2.83 3.77 0.21 0.00 -1.26 -5.06 105.19 106.79 1mg3 n GLY 19 Ca 0.01 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.66 1mg3 n GLY 19 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1mg3 s ALA 20 N -2.78 2.93 0.11 4.61 0.00 -0.91 -4.92 121.76 120.80 1mg3 s ALA 20 Ca 0.00 1.03 -0.31 0.00 0.00 0.00 0.00 51.96 52.68 1mg3 s ALA 20 Cb 0.00 -3.43 -0.10 0.00 0.00 0.00 0.00 23.12 19.59 1mg3 s ALA 20 CO 0.00 -0.84 1.86 0.42 0.00 0.00 0.00 175.76 177.21 1mg3 s ILE 21 N -1.49 2.62 0.01 0.00 -1.09 -1.26 -4.96 121.20 115.03 1mg3 s ILE 21 Ca 0.66 0.03 0.01 0.00 -2.23 0.00 0.00 60.65 59.12 1mg3 s ILE 21 Cb -0.31 -3.02 -0.01 0.00 -1.58 0.00 0.00 42.46 37.54 1mg3 s ILE 21 CO 0.38 -0.00 -0.04 -0.69 -1.23 0.00 0.00 174.94 173.36 1mg3 s VAL 22 N 3.10 0.31 -0.21 2.92 1.01 -1.26 -1.62 120.40 124.64 1mg3 s VAL 22 Ca 0.83 -0.41 0.00 0.00 0.00 0.00 0.00 61.98 62.40 1mg3 s VAL 22 Cb -0.45 -0.31 0.05 0.00 0.00 0.00 0.00 36.38 35.67 1mg3 s VAL 22 CO 0.38 -0.08 -0.06 -0.69 0.00 0.00 0.00 175.10 174.65 1mg3 s VAL 23 N -0.49 1.46 0.50 2.92 1.01 -0.70 -4.95 120.40 120.15 1mg3 s VAL 23 Ca -0.03 -1.05 -0.15 0.00 0.00 0.00 0.00 61.98 60.75 1mg3 s VAL 23 Cb -0.04 -1.67 -0.07 0.00 0.00 0.00 0.00 36.38 34.60 1mg3 s VAL 23 CO -0.00 -0.00 0.94 -1.81 0.00 0.00 0.00 175.10 174.23 1mg3 s ASP 24 N 1.45 6.57 -0.14 3.32 1.01 -1.26 -1.88 116.67 125.72 1mg3 s ASP 24 Ca -0.03 1.46 -0.00 0.00 0.71 0.00 0.00 52.55 54.69 1mg3 s ASP 24 Cb -0.18 -2.47 0.03 0.00 1.01 0.00 0.00 42.92 41.32 1mg3 s ASP 24 CO -0.07 -0.57 -0.10 -0.63 0.21 0.00 0.00 175.17 174.01 1mg3 s ILE 25 N -2.62 1.28 0.10 0.77 1.01 0.04 -0.62 121.20 121.15 1mg3 s ILE 25 Ca 0.57 -0.54 -0.25 0.00 0.00 0.00 0.00 60.65 60.43 1mg3 s ILE 25 Cb -0.10 -1.30 0.07 0.00 0.01 0.00 0.00 42.46 41.14 1mg3 s ILE 25 CO 0.33 0.33 0.64 0.00 0.00 0.00 0.00 174.94 176.25 1mg3 s ALA 26 N 1.59 -1.66 -1.48 9.38 0.00 -0.28 -0.45 121.76 128.86 1mg3 s ALA 26 Ca 0.04 0.72 -0.12 0.00 0.00 0.00 0.00 51.96 52.60 1mg3 s ALA 26 Cb -0.14 0.64 0.07 0.00 0.00 0.00 0.00 23.12 23.70 1mg3 s ALA 26 CO -0.09 -0.67 0.83 1.63 0.00 0.00 0.00 175.76 177.46 1mg3 n LYS 27 N -0.08 -4.97 -3.48 0.00 4.76 -1.26 -1.82 118.16 111.31 1mg3 n LYS 27 Ca -0.17 0.61 -0.20 0.00 -2.87 0.00 0.00 58.31 55.68 1mg3 n LYS 27 Cb 0.63 -5.46 0.08 0.00 -1.84 0.00 0.00 35.03 28.45 1mg3 n LYS 27 CO 0.00 0.00 0.00 -1.33 -1.37 0.00 0.00 177.40 174.70 1mg3 n MET 28 N -4.39 -7.15 -3.54 1.97 2.81 -1.26 -5.00 117.12 100.55 1mg3 n MET 28 Ca 0.01 0.82 -0.12 0.00 -1.81 0.00 0.00 57.70 56.61 1mg3 n MET 28 Cb 0.54 -5.79 -0.04 0.00 -0.71 0.00 0.00 33.22 27.21 1mg3 n MET 28 CO 0.00 0.00 0.00 -1.59 1.51 0.00 0.00 175.97 175.89 1mg3 s LYS 29 N -5.82 0.76 -0.44 0.03 -2.85 -0.75 -4.88 119.74 105.79 1mg3 s LYS 29 Ca 0.29 0.04 -0.25 0.00 -1.00 0.00 0.00 55.97 55.06 1mg3 s LYS 29 Cb -0.13 0.36 0.02 0.00 -2.06 0.00 0.00 37.83 36.02 1mg3 s LYS 29 CO 0.71 -0.27 0.87 0.71 0.10 0.00 0.00 175.35 177.48 1mg3 s TYR 30 N -1.69 2.97 0.44 1.78 2.02 -1.26 -1.13 117.35 120.48 1mg3 s TYR 30 Ca -0.02 0.36 0.22 0.00 -0.37 0.00 0.00 57.07 57.26 1mg3 s TYR 30 Cb -0.01 -3.81 1.19 0.00 -0.40 0.00 0.00 41.96 38.94 1mg3 s TYR 30 CO 0.00 -1.02 1.82 0.93 -1.57 0.00 0.00 175.55 175.72 1mg3 h GLU 31 N 8.95 0.30 -3.13 -0.62 4.39 -1.18 -3.14 114.58 120.15 1mg3 h GLU 31 Ca -0.24 -0.02 -0.62 0.00 0.34 0.00 0.00 59.36 58.82 1mg3 h GLU 31 Cb 1.08 -0.07 -0.42 0.00 -0.10 0.00 0.00 28.75 29.25 1mg3 h GLU 31 CO 0.99 0.20 -0.59 0.99 -1.16 0.00 0.00 179.01 179.44 1mg3 s THR 32 N -5.34 2.80 0.35 1.13 2.01 -1.26 -4.96 115.64 110.36 1mg3 s THR 32 Ca -0.08 -4.08 0.08 0.00 0.31 0.00 0.00 61.69 57.93 1mg3 s THR 32 Cb 0.24 -2.86 0.32 0.00 0.01 0.00 0.00 72.50 70.21 1mg3 s THR 32 CO 0.79 -0.97 1.86 -0.65 -0.69 0.00 0.00 174.62 174.96 1mg3 h PRO 33 N 5.61 0.70 -2.18 4.92 0.11 -1.87 -3.26 132.00 136.03 1mg3 h PRO 33 Ca 0.10 -0.04 -0.58 0.00 0.11 0.00 0.00 66.00 65.59 1mg3 h PRO 33 Cb 0.78 -0.16 -0.41 0.00 0.11 0.00 0.00 31.00 31.32 1mg3 h PRO 33 CO 0.71 0.46 -0.74 -1.91 -0.21 0.00 0.00 178.00 176.31 1mg3 n GLU 34 N -4.58 2.37 -2.09 1.05 2.13 -1.26 -0.34 120.64 117.91 1mg3 n GLU 34 Ca 0.18 -4.41 -0.41 0.00 0.66 0.00 0.00 57.16 53.17 1mg3 n GLU 34 Cb 0.48 -2.06 -0.03 0.00 0.27 0.00 0.00 31.44 30.10 1mg3 n GLU 34 CO 0.00 0.00 0.00 -1.17 -0.41 0.00 0.00 177.13 175.55 1mg3 s LEU 35 N -2.64 4.40 -0.13 4.31 0.20 -1.05 -4.88 118.68 118.90 1mg3 s LEU 35 Ca 0.42 2.56 0.01 0.00 0.69 0.00 0.00 54.13 57.81 1mg3 s LEU 35 Cb 0.22 -3.62 -0.01 0.00 -0.43 0.00 0.00 46.19 42.35 1mg3 s LEU 35 CO -0.07 -0.64 -0.16 -1.00 -0.29 0.00 0.00 176.35 174.19 1mg3 s HIS 36 N 0.09 2.75 0.31 5.38 3.76 -1.26 -0.38 115.29 125.94 1mg3 s HIS 36 Ca 0.59 -0.82 0.07 0.00 -0.15 0.00 0.00 55.06 54.74 1mg3 s HIS 36 Cb -0.40 -1.83 -0.03 0.00 1.11 0.00 0.00 32.58 31.44 1mg3 s HIS 36 CO 0.41 -0.32 0.26 1.33 -0.85 0.00 0.00 174.74 175.56 1mg3 n VAL 37 N 3.66 0.00 -4.22 -0.90 0.24 0.42 -4.95 118.33 112.58 1mg3 n VAL 37 Ca -0.19 -2.25 -0.27 0.00 -2.04 0.00 0.00 64.34 59.60 1mg3 n VAL 37 Cb 0.53 1.11 -0.08 0.00 -1.47 0.00 0.00 33.84 33.93 1mg3 n VAL 37 CO 0.00 0.00 0.00 -0.54 -2.14 0.00 0.00 176.83 174.15 1mg3 s LYS 38 N -3.25 2.33 0.16 7.34 -0.14 -1.26 -1.11 119.74 123.81 1mg3 s LYS 38 Ca 0.36 -1.13 -0.34 0.00 -1.36 0.00 0.00 55.97 53.51 1mg3 s LYS 38 Cb 0.02 -2.32 -0.15 0.00 -1.68 0.00 0.00 37.83 33.70 1mg3 s LYS 38 CO 0.26 0.45 1.41 0.28 -0.76 0.00 0.00 175.35 176.99 1mg3 n VAL 39 N -0.05 0.35 0.00 3.17 0.31 -1.26 -1.41 118.33 119.44 1mg3 n VAL 39 Ca -0.10 -0.09 0.00 0.00 -0.01 0.00 0.00 64.34 64.14 1mg3 n VAL 39 Cb 0.55 -1.22 0.00 0.00 -0.91 0.00 0.00 33.84 32.26 1mg3 n VAL 39 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1mg3 n GLY 40 N 2.67 3.32 3.67 2.92 0.00 0.13 -5.01 105.19 112.89 1mg3 n GLY 40 Ca 0.16 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.87 1mg3 n GLY 40 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1mg3 s ASP 41 N -0.34 2.97 -0.12 1.61 1.01 -0.50 -4.72 116.67 116.57 1mg3 s ASP 41 Ca 0.00 2.04 0.02 0.00 0.71 0.00 0.00 52.55 55.31 1mg3 s ASP 41 Cb 0.00 -2.52 0.01 0.00 1.01 0.00 0.00 42.92 41.43 1mg3 s ASP 41 CO 0.00 -3.04 -0.17 -0.89 0.21 0.00 0.00 175.17 171.28 1mg3 s THR 42 N -2.68 1.65 -0.14 -1.27 2.01 -1.26 -2.22 115.64 111.73 1mg3 s THR 42 Ca 0.66 -0.73 -0.11 0.00 0.31 0.00 0.00 61.69 61.82 1mg3 s THR 42 Cb -0.22 -1.50 -0.05 0.00 0.01 0.00 0.00 72.50 70.75 1mg3 s THR 42 CO 0.58 0.47 0.21 -0.69 -0.69 0.00 0.00 174.62 174.51 1mg3 s VAL 43 N 1.00 5.36 -0.18 3.82 1.01 0.03 -4.21 120.40 127.24 1mg3 s VAL 43 Ca -0.05 0.38 0.01 0.00 0.00 0.00 0.00 61.98 62.31 1mg3 s VAL 43 Cb -0.15 -3.52 0.02 0.00 0.00 0.00 0.00 36.38 32.73 1mg3 s VAL 43 CO -0.03 0.49 -0.20 -0.89 0.00 0.00 0.00 175.10 174.48 1mg3 s THR 44 N -0.18 2.10 0.15 3.92 2.01 -0.64 -1.30 115.64 121.69 1mg3 s THR 44 Ca 0.14 -0.93 -0.13 0.00 0.31 0.00 0.00 61.69 61.08 1mg3 s THR 44 Cb -0.13 -1.88 -0.07 0.00 0.01 0.00 0.00 72.50 70.44 1mg3 s THR 44 CO 0.03 0.54 0.53 0.26 -0.69 0.00 0.00 174.62 175.29 1mg3 s TRP 45 N 1.27 3.59 -0.05 4.92 0.51 0.17 -1.73 118.94 127.61 1mg3 s TRP 45 Ca 0.04 1.02 -0.00 0.00 -2.12 0.00 0.00 56.10 55.04 1mg3 s TRP 45 Cb -0.13 -2.34 0.03 0.00 -0.81 0.00 0.00 33.47 30.22 1mg3 s TRP 45 CO -0.12 0.42 -0.01 0.42 -0.51 0.00 0.00 176.95 177.15 1mg3 s ILE 46 N -1.49 0.39 -0.08 2.03 1.01 -0.79 -0.97 121.20 121.30 1mg3 s ILE 46 Ca 0.38 0.04 -0.26 0.00 0.00 0.00 0.00 60.65 60.81 1mg3 s ILE 46 Cb -0.14 -0.49 -0.03 0.00 0.01 0.00 0.00 42.46 41.81 1mg3 s ILE 46 CO 0.19 0.23 0.83 0.21 0.00 0.00 0.00 174.94 176.39 1mg3 s ASN 47 N 1.43 7.10 0.00 3.58 2.47 -0.53 -0.78 114.94 128.21 1mg3 s ASN 47 Ca -0.03 1.33 0.17 0.00 0.42 0.00 0.00 52.86 54.74 1mg3 s ASN 47 Cb -0.13 -2.47 -0.06 0.00 -1.45 0.00 0.00 41.25 37.13 1mg3 s ASN 47 CO -0.03 -0.24 0.82 0.54 -3.72 0.00 0.00 177.10 174.47 1mg3 n ARG 48 N 4.24 1.64 -4.61 0.43 5.12 0.41 -0.68 116.66 123.22 1mg3 n ARG 48 Ca 0.03 -0.56 -0.30 0.00 -1.93 0.00 0.00 57.85 55.09 1mg3 n ARG 48 Cb 0.50 -1.29 -0.09 0.00 -1.16 0.00 0.00 32.46 30.43 1mg3 n ARG 48 CO 0.00 0.00 0.00 -1.83 -1.93 0.00 0.00 177.63 173.87 1mg3 s GLU 49 N -2.16 2.09 0.20 5.56 -1.05 -1.25 -4.76 118.70 117.33 1mg3 s GLU 49 Ca 0.11 -2.21 -0.07 0.00 -0.15 0.00 0.00 54.97 52.65 1mg3 s GLU 49 Cb 0.13 -1.64 0.12 0.00 -0.44 0.00 0.00 34.13 32.29 1mg3 s GLU 49 CO 0.50 -0.21 1.64 0.00 0.95 0.00 0.00 175.26 178.15 1mg3 h ALA 50 N 1.52 0.86 -2.19 -0.84 0.00 -1.96 -3.21 119.26 113.44 1mg3 h ALA 50 Ca -0.44 -0.33 -0.59 0.00 0.00 0.00 0.00 54.91 53.56 1mg3 h ALA 50 Cb 1.28 -0.20 0.03 0.00 0.00 0.00 0.00 17.79 18.89 1mg3 h ALA 50 CO 0.76 0.65 1.06 -0.12 0.00 0.00 0.00 179.25 181.61 1mg3 n MET 51 N -4.16 2.36 -2.15 0.00 0.00 -1.26 -4.38 117.12 107.52 1mg3 n MET 51 Ca 0.02 0.86 -0.40 0.00 0.00 0.00 0.00 57.70 58.18 1mg3 n MET 51 Cb 0.37 -2.72 -0.02 0.00 0.00 0.00 0.00 33.22 30.86 1mg3 n MET 51 CO 0.00 0.00 0.00 -2.14 0.00 0.00 0.00 175.97 173.83 1mg3 s PRO 52 N 3.34 4.20 0.00 2.12 0.02 -1.26 -4.79 135.00 138.63 1mg3 s PRO 52 Ca 0.88 2.10 -0.05 0.00 0.02 0.00 0.00 61.00 63.95 1mg3 s PRO 52 Cb -0.62 -2.91 -0.00 0.00 0.02 0.00 0.00 34.50 30.98 1mg3 s PRO 52 CO 0.46 -0.28 0.09 -1.01 -0.33 0.00 0.00 177.00 175.93 1mg3 s HIS 53 N -1.23 0.08 0.33 6.54 3.76 -1.03 -4.92 115.29 118.82 1mg3 s HIS 53 Ca 0.53 -0.19 0.07 0.00 -0.15 0.00 0.00 55.06 55.32 1mg3 s HIS 53 Cb -0.37 -0.07 -0.03 0.00 1.11 0.00 0.00 32.58 33.22 1mg3 s HIS 53 CO 0.48 -0.24 0.24 0.27 -0.85 0.00 0.00 174.74 174.65 1mg3 n ASN 54 N 1.67 -0.32 -4.31 1.40 6.94 -1.26 0.68 115.26 120.06 1mg3 n ASN 54 Ca -0.22 -3.06 -0.31 0.00 -0.02 0.00 0.00 54.58 50.97 1mg3 n ASN 54 Cb 0.56 1.46 -0.16 0.00 -2.36 0.00 0.00 39.78 39.29 1mg3 n ASN 54 CO 0.00 0.00 0.00 0.68 -1.03 0.00 0.00 177.26 176.91 1mg3 s VAL 55 N -3.22 2.05 -0.07 3.53 -7.23 -1.26 -4.40 120.40 109.79 1mg3 s VAL 55 Ca 0.34 -1.17 -0.02 0.00 -1.81 0.00 0.00 61.98 59.32 1mg3 s VAL 55 Cb 0.02 -1.71 0.03 0.00 0.56 0.00 0.00 36.38 35.28 1mg3 s VAL 55 CO 0.24 0.52 0.04 -2.28 -0.31 0.00 0.00 175.10 173.31 1mg3 s HIS 56 N -0.65 0.36 -0.21 2.82 5.04 0.94 -1.06 115.29 122.53 1mg3 s HIS 56 Ca 0.10 -0.00 -0.05 0.00 -1.54 0.00 0.00 55.06 53.57 1mg3 s HIS 56 Cb -0.10 -0.65 -0.02 0.00 0.04 0.00 0.00 32.58 31.85 1mg3 s HIS 56 CO -0.00 -0.29 -0.01 -0.06 -2.34 0.00 0.00 174.74 172.04 1mg3 s PHE 57 N 2.07 3.01 0.91 3.88 0.40 -0.56 -1.48 117.98 126.22 1mg3 s PHE 57 Ca 0.05 -0.59 -0.11 0.00 -0.60 0.00 0.00 56.93 55.68 1mg3 s PHE 57 Cb -0.13 -2.10 0.14 0.00 0.51 0.00 0.00 43.02 41.44 1mg3 s PHE 57 CO -0.05 -0.34 1.10 0.14 0.70 0.00 0.00 175.22 176.78 1mg3 s VAL 58 N 1.18 2.60 0.40 -0.44 -7.23 -1.26 -0.91 120.40 114.73 1mg3 s VAL 58 Ca 0.03 0.19 -0.27 0.00 -1.81 0.00 0.00 61.98 60.13 1mg3 s VAL 58 Cb -0.14 -2.52 -0.10 0.00 0.56 0.00 0.00 36.38 34.17 1mg3 s VAL 58 CO 0.01 -0.25 1.35 0.00 -0.31 0.00 0.00 175.10 175.89 1mg3 n ALA 59 N -4.01 1.64 0.00 1.32 0.00 -1.26 -2.62 120.51 115.57 1mg3 n ALA 59 Ca 0.08 0.30 0.00 0.00 0.00 0.00 0.00 53.44 53.82 1mg3 n ALA 59 Cb 0.54 -2.31 0.00 0.00 0.00 0.00 0.00 19.45 17.67 1mg3 n ALA 59 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1mg3 n GLY 60 N 0.69 1.49 0.04 0.00 0.00 -0.11 -4.88 105.19 102.42 1mg3 n GLY 60 Ca 0.05 0.00 -0.00 0.00 0.00 0.00 0.00 46.02 46.06 1mg3 n GLY 60 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1mg3 h VAL 61 N 0.00 0.00 -0.58 1.61 2.07 -1.78 -3.38 116.25 114.18 1mg3 h VAL 61 Ca 0.00 -0.79 0.00 0.00 0.82 0.00 0.00 66.70 66.73 1mg3 h VAL 61 Cb 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 29.77 1mg3 h VAL 61 CO 0.00 0.00 0.00 0.18 0.02 0.00 0.00 177.57 177.77 1mg3 n LEU 62 N -4.18 4.53 0.00 2.57 4.77 -1.26 -4.86 117.00 118.57 1mg3 n LEU 62 Ca -0.01 -2.46 0.00 0.00 -0.03 0.00 0.00 56.01 53.51 1mg3 n LEU 62 Cb 0.02 -0.54 0.00 0.00 -2.33 0.00 0.00 43.42 40.57 1mg3 n LEU 62 CO 0.01 0.79 0.00 0.61 -1.33 0.00 0.00 177.39 177.47 1mg3 n GLY 63 N 0.91 2.67 0.18 -0.72 0.00 -1.26 -2.42 105.19 104.55 1mg3 n GLY 63 Ca 0.24 -1.56 -0.05 0.00 0.00 0.00 0.00 46.02 44.65 1mg3 n GLY 63 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1mg3 n GLU 64 N -1.71 -0.19 -1.80 1.61 -0.58 -1.26 -0.94 120.64 115.78 1mg3 n GLU 64 Ca 0.00 0.99 -0.31 0.00 -0.42 0.00 0.00 57.16 57.43 1mg3 n GLU 64 Cb 0.00 -1.47 0.03 0.00 -0.57 0.00 0.00 31.44 29.43 1mg3 n GLU 64 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1mg3 s ALA 65 N -4.67 2.91 0.28 0.62 0.00 -1.26 -2.29 121.76 117.35 1mg3 s ALA 65 Ca -0.05 -0.14 -0.18 0.00 0.00 0.00 0.00 51.96 51.59 1mg3 s ALA 65 Cb 0.05 -3.08 -0.09 0.00 0.00 0.00 0.00 23.12 20.00 1mg3 s ALA 65 CO 0.27 -0.98 0.75 0.00 0.00 0.00 0.00 175.76 175.79 1mg3 s ALA 66 N -3.21 3.34 -0.49 0.00 0.00 -1.26 -3.96 121.76 116.18 1mg3 s ALA 66 Ca 0.57 0.14 -0.14 0.00 0.00 0.00 0.00 51.96 52.53 1mg3 s ALA 66 Cb -0.12 -2.83 0.11 0.00 0.00 0.00 0.00 23.12 20.28 1mg3 s ALA 66 CO 0.54 0.31 0.41 -1.17 0.00 0.00 0.00 175.76 175.85 1mg3 s LEU 67 N -2.51 5.81 -0.84 0.00 0.20 -0.09 -4.86 118.68 116.38 1mg3 s LEU 67 Ca 0.50 -1.65 -0.16 0.00 0.69 0.00 0.00 54.13 53.50 1mg3 s LEU 67 Cb -0.13 -2.14 0.18 0.00 -0.43 0.00 0.00 46.19 43.67 1mg3 s LEU 67 CO 0.19 -0.73 0.89 -0.54 -0.29 0.00 0.00 176.35 175.87 1mg3 s LYS 68 N 1.54 3.56 0.74 1.98 1.02 -1.26 -1.49 119.74 125.83 1mg3 s LYS 68 Ca 0.04 -2.12 -0.15 0.00 0.02 0.00 0.00 55.97 53.75 1mg3 s LYS 68 Cb -0.27 -4.59 0.03 0.00 -0.52 0.00 0.00 37.83 32.48 1mg3 s LYS 68 CO 0.03 -1.48 1.12 0.41 -0.92 0.00 0.00 175.35 174.51 1mg3 n GLY 69 N 4.63 -0.09 3.81 -3.33 0.00 -0.23 -4.98 105.19 105.01 1mg3 n GLY 69 Ca 0.15 -0.36 -0.33 0.00 0.00 0.00 0.00 46.02 45.49 1mg3 n GLY 69 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1mg3 s PRO 70 N -3.64 3.69 0.17 1.61 0.04 -1.26 -4.54 135.00 131.06 1mg3 s PRO 70 Ca 0.75 1.20 -0.30 0.00 0.04 0.00 0.00 61.00 62.68 1mg3 s PRO 70 Cb -0.33 -2.09 -0.08 0.00 0.04 0.00 0.00 34.50 32.04 1mg3 s PRO 70 CO 0.49 -0.51 1.30 -1.64 0.04 0.00 0.00 177.00 176.68 1mg3 s MET 71 N -3.72 4.39 -0.15 4.56 -1.94 -1.26 -4.47 119.30 116.72 1mg3 s MET 71 Ca 0.64 2.00 -0.10 0.00 -1.71 0.00 0.00 55.69 56.52 1mg3 s MET 71 Cb -0.14 -3.23 -0.05 0.00 2.01 0.00 0.00 34.83 33.43 1mg3 s MET 71 CO 0.28 -0.27 0.19 -1.64 -0.01 0.00 0.00 175.02 173.58 1mg3 s MET 72 N 0.22 3.96 0.75 2.03 -1.94 0.21 -4.84 119.30 119.70 1mg3 s MET 72 Ca 0.58 -0.07 -0.05 0.00 -1.71 0.00 0.00 55.69 54.44 1mg3 s MET 72 Cb -0.35 -3.34 0.11 0.00 2.01 0.00 0.00 34.83 33.26 1mg3 s MET 72 CO 0.36 0.46 1.05 0.15 -0.01 0.00 0.00 175.02 177.02 1mg3 s LYS 73 N -0.14 1.70 0.36 2.03 1.02 -1.26 -2.46 119.74 121.00 1mg3 s LYS 73 Ca 0.13 -0.68 -0.27 0.00 0.02 0.00 0.00 55.97 55.17 1mg3 s LYS 73 Cb -0.12 -2.20 -0.12 0.00 -0.52 0.00 0.00 37.83 34.87 1mg3 s LYS 73 CO 0.02 -1.51 1.18 1.17 -0.92 0.00 0.00 175.35 175.30 1mg3 n LYS 74 N -3.00 1.81 -1.86 1.68 4.81 -1.21 -1.79 118.16 118.59 1mg3 n LYS 74 Ca 0.12 0.64 -0.17 0.00 -0.87 0.00 0.00 58.31 58.03 1mg3 n LYS 74 Cb 0.60 -2.20 -0.04 0.00 0.02 0.00 0.00 35.03 33.41 1mg3 n LYS 74 CO 0.00 0.00 0.00 0.39 1.17 0.00 0.00 177.40 178.96 1mg3 n GLU 75 N 0.42 -1.25 -4.25 1.64 -0.58 0.14 -5.01 120.64 111.75 1mg3 n GLU 75 Ca 0.07 0.97 -0.30 0.00 -0.42 0.00 0.00 57.16 57.48 1mg3 n GLU 75 Cb 0.36 -5.28 -0.10 0.00 -0.57 0.00 0.00 31.44 25.85 1mg3 n GLU 75 CO 0.00 0.00 0.00 -0.65 -0.48 0.00 0.00 177.13 176.00 1mg3 s GLN 76 N -4.07 2.19 0.16 3.49 -0.21 -0.74 -1.50 119.66 118.99 1mg3 s GLN 76 Ca 0.00 -0.98 0.09 0.00 0.02 0.00 0.00 55.36 54.48 1mg3 s GLN 76 Cb 0.00 -2.34 -0.04 0.00 1.00 0.00 0.00 33.01 31.63 1mg3 s GLN 76 CO 0.00 0.52 -0.19 0.00 -2.12 0.00 0.00 175.29 173.50 1mg3 s ALA 77 N -1.20 2.01 -0.00 6.09 0.00 0.12 -1.45 121.76 127.34 1mg3 s ALA 77 Ca 0.21 -1.48 0.01 0.00 0.00 0.00 0.00 51.96 50.70 1mg3 s ALA 77 Cb -0.11 -0.19 -0.00 0.00 0.00 0.00 0.00 23.12 22.82 1mg3 s ALA 77 CO 0.13 0.25 -0.02 -0.47 0.00 0.00 0.00 175.76 175.65 1mg3 s TYR 78 N -2.00 0.22 0.28 0.00 5.04 -0.14 -1.55 117.35 119.21 1mg3 s TYR 78 Ca 0.15 -0.04 0.10 0.00 -2.44 0.00 0.00 57.07 54.85 1mg3 s TYR 78 Cb -0.06 -0.15 -0.05 0.00 0.35 0.00 0.00 41.96 42.05 1mg3 s TYR 78 CO 0.07 -0.01 -0.15 -1.12 -1.34 0.00 0.00 175.55 173.00 1mg3 s SER 79 N -0.00 3.30 -0.21 4.32 0.01 -1.26 0.43 113.70 120.29 1mg3 s SER 79 Ca 0.00 -1.09 -0.11 0.00 1.31 0.00 0.00 55.95 56.06 1mg3 s SER 79 Cb -0.02 -0.26 0.07 0.00 0.21 0.00 0.00 66.02 66.02 1mg3 s SER 79 CO -0.00 -0.11 0.51 -0.76 0.41 0.00 0.00 173.24 173.29 1mg3 s LEU 80 N -3.48 -0.45 -0.28 2.44 1.43 -0.42 -4.25 118.68 113.67 1mg3 s LEU 80 Ca 0.29 1.13 -0.09 0.00 -1.03 0.00 0.00 54.13 54.43 1mg3 s LEU 80 Cb -0.01 1.72 -0.03 0.00 0.03 0.00 0.00 46.19 47.90 1mg3 s LEU 80 CO 0.13 -0.21 0.14 -0.89 0.23 0.00 0.00 176.35 175.75 1mg3 s THR 81 N 1.62 4.82 -0.17 5.49 2.01 0.00 -0.79 115.64 128.62 1mg3 s THR 81 Ca -0.09 -0.07 -0.21 0.00 0.31 0.00 0.00 61.69 61.63 1mg3 s THR 81 Cb -0.08 -3.31 -0.03 0.00 0.01 0.00 0.00 72.50 69.09 1mg3 s THR 81 CO -0.15 0.24 0.64 -0.36 -0.69 0.00 0.00 174.62 174.31 1mg3 s PHE 82 N 1.68 3.41 -1.80 4.92 0.40 -0.94 -0.85 117.98 124.80 1mg3 s PHE 82 Ca 0.06 0.99 0.16 0.00 -0.60 0.00 0.00 56.93 57.54 1mg3 s PHE 82 Cb -0.16 -2.80 0.08 0.00 0.51 0.00 0.00 43.02 40.65 1mg3 s PHE 82 CO 0.07 -0.12 0.94 0.25 0.70 0.00 0.00 175.22 177.07 1mg3 n THR 83 N 4.51 0.00 -3.82 0.64 -2.24 0.92 0.20 114.28 114.49 1mg3 n THR 83 Ca -0.01 -0.44 -0.13 0.00 -2.27 0.00 0.00 64.05 61.20 1mg3 n THR 83 Cb 0.50 1.28 -0.14 0.00 -2.10 0.00 0.00 70.33 69.87 1mg3 n THR 83 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 1mg3 s GLU 84 N -1.52 0.05 0.75 -0.78 2.02 -1.22 -4.74 118.70 113.26 1mg3 s GLU 84 Ca 0.17 0.15 -0.15 0.00 0.02 0.00 0.00 54.97 55.15 1mg3 s GLU 84 Cb 0.13 -0.05 0.02 0.00 0.10 0.00 0.00 34.13 34.33 1mg3 s GLU 84 CO 0.27 -0.06 1.00 0.00 0.02 0.00 0.00 175.26 176.48 1mg3 n ALA 85 N 3.45 -0.29 0.00 5.21 0.00 -1.26 -4.79 120.51 122.83 1mg3 n ALA 85 Ca -0.18 -0.24 0.00 0.00 0.00 0.00 0.00 53.44 53.03 1mg3 n ALA 85 Cb 0.56 -2.13 0.00 0.00 0.00 0.00 0.00 19.45 17.88 1mg3 n ALA 85 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1mg3 n GLY 86 N 0.99 1.62 3.23 0.00 0.00 0.14 -4.93 105.19 106.24 1mg3 n GLY 86 Ca 0.13 -1.88 -0.34 0.00 0.00 0.00 0.00 46.02 43.93 1mg3 n GLY 86 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1mg3 s THR 87 N -1.29 2.86 -0.30 2.61 2.01 -1.26 -0.22 115.64 120.06 1mg3 s THR 87 Ca 0.00 -0.74 -0.02 0.00 0.31 0.00 0.00 61.69 61.24 1mg3 s THR 87 Cb 0.00 -2.31 0.04 0.00 0.01 0.00 0.00 72.50 70.24 1mg3 s THR 87 CO 0.00 0.42 0.00 -0.31 -0.69 0.00 0.00 174.62 174.04 1mg3 s TYR 88 N 1.39 3.23 0.51 4.92 2.02 -0.16 -4.94 117.35 124.30 1mg3 s TYR 88 Ca 0.04 -1.75 -0.09 0.00 -0.37 0.00 0.00 57.07 54.91 1mg3 s TYR 88 Cb -0.14 -2.12 -0.05 0.00 -0.40 0.00 0.00 41.96 39.25 1mg3 s TYR 88 CO -0.07 -0.78 0.86 -0.51 -1.57 0.00 0.00 175.55 173.49 1mg3 s ASP 89 N 1.29 6.34 0.30 2.29 1.11 -1.26 -0.88 116.67 125.84 1mg3 s ASP 89 Ca -0.04 1.15 -0.15 0.00 0.18 0.00 0.00 52.55 53.70 1mg3 s ASP 89 Cb -0.19 -2.34 0.02 0.00 1.07 0.00 0.00 42.92 41.47 1mg3 s ASP 89 CO -0.01 -0.62 0.62 -0.72 1.18 0.00 0.00 175.17 175.61 1mg3 s TYR 90 N -2.77 0.22 0.32 4.23 1.13 0.13 -4.63 117.35 115.97 1mg3 s TYR 90 Ca 0.51 -0.66 -0.11 0.00 -1.41 0.00 0.00 57.07 55.41 1mg3 s TYR 90 Cb -0.10 0.45 0.02 0.00 -1.10 0.00 0.00 41.96 41.22 1mg3 s TYR 90 CO 0.43 -1.20 0.58 -3.38 -2.51 0.00 0.00 175.55 169.47 1mg3 s HIS 91 N -3.55 0.50 -0.20 -3.49 -3.43 -0.55 -1.78 115.29 102.79 1mg3 s HIS 91 Ca 0.18 -0.90 -0.13 0.00 -0.80 0.00 0.00 55.06 53.41 1mg3 s HIS 91 Cb -0.03 0.31 -0.04 0.00 -1.43 0.00 0.00 32.58 31.38 1mg3 s HIS 91 CO 0.10 -1.22 0.29 0.00 -2.00 0.00 0.00 174.74 171.91 1mg3 h THR 93 N 4.90 0.13 0.00 0.00 2.02 -1.90 -2.03 112.91 116.03 1mg3 h THR 93 Ca -0.38 0.00 0.00 0.00 0.77 0.00 0.00 66.41 66.80 1mg3 h THR 93 Cb 1.16 0.13 0.00 0.00 -1.74 0.00 0.00 68.15 67.71 1mg3 h THR 93 CO 0.72 0.00 -0.02 -0.81 0.37 0.00 0.00 175.52 175.77 1mg3 n PRO 94 N -5.43 0.06 -3.35 6.66 -0.04 -1.26 -4.18 135.00 127.46 1mg3 n PRO 94 Ca -0.03 0.05 -0.26 0.00 -0.04 0.00 0.00 63.50 63.22 1mg3 n PRO 94 Cb 0.36 -1.57 -0.08 0.00 -0.04 0.00 0.00 33.50 32.17 1mg3 n PRO 94 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 1mg3 n HIS 95 N -1.67 2.35 0.24 0.54 8.25 -0.79 -4.95 115.22 119.18 1mg3 n HIS 95 Ca 0.07 -3.96 0.14 0.00 -0.26 0.00 0.00 57.72 53.71 1mg3 n HIS 95 Cb 0.36 -0.49 0.60 0.00 1.12 0.00 0.00 29.99 31.58 1mg3 n HIS 95 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 1mg3 h PRO 96 N 4.12 0.00 0.00 -0.41 0.11 -1.66 0.40 132.00 134.56 1mg3 h PRO 96 Ca 0.16 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.27 1mg3 h PRO 96 Cb 0.73 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.84 1mg3 h PRO 96 CO 0.72 0.00 0.00 1.97 -0.21 0.00 0.00 178.00 180.48 1mg3 n PHE 97 N -3.01 0.28 -3.12 0.65 -1.74 -1.26 -4.60 117.46 104.67 1mg3 n PHE 97 Ca 0.03 0.09 -0.41 0.00 -0.56 0.00 0.00 57.45 56.60 1mg3 n PHE 97 Cb 0.66 -0.65 -0.07 0.00 1.52 0.00 0.00 39.48 40.94 1mg3 n PHE 97 CO 0.00 0.00 0.00 -1.64 -0.56 0.00 0.00 176.76 174.56 1mg3 s MET 98 N -3.06 3.84 0.14 3.97 -1.94 0.14 -5.04 119.30 117.34 1mg3 s MET 98 Ca 0.10 0.23 0.04 0.00 -1.71 0.00 0.00 55.69 54.34 1mg3 s MET 98 Cb 0.13 -3.75 -0.04 0.00 2.01 0.00 0.00 34.83 33.18 1mg3 s MET 98 CO 0.44 -0.61 -0.08 1.03 -0.01 0.00 0.00 175.02 175.78 1mg3 s ARG 99 N 2.63 1.03 0.13 2.03 0.52 -1.26 -2.20 118.95 121.82 1mg3 s ARG 99 Ca 0.25 -1.44 -0.25 0.00 -0.52 0.00 0.00 55.73 53.76 1mg3 s ARG 99 Cb -0.15 -0.51 0.07 0.00 0.52 0.00 0.00 34.95 34.88 1mg3 s ARG 99 CO 0.13 0.04 0.91 0.20 0.02 0.00 0.00 175.30 176.60 1mg3 s GLY 100 N -3.15 -0.29 -0.00 -3.53 0.00 -0.73 -4.71 107.32 94.91 1mg3 s GLY 100 Ca 0.17 0.31 -0.09 0.00 0.00 0.00 0.00 44.72 45.11 1mg3 s GLY 100 CO -0.00 0.08 0.17 -1.59 0.00 0.00 0.00 173.10 171.76 1mg3 s LYS 101 N -3.31 0.52 -0.12 2.90 -2.85 0.54 0.18 119.74 117.60 1mg3 s LYS 101 Ca 0.10 -0.36 0.02 0.00 -1.00 0.00 0.00 55.97 54.73 1mg3 s LYS 101 Cb -0.02 0.22 -0.01 0.00 -2.06 0.00 0.00 37.83 35.97 1mg3 s LYS 101 CO -0.01 -0.13 -0.18 0.08 0.10 0.00 0.00 175.35 175.21 1mg3 s VAL 102 N -1.37 2.55 -0.39 1.79 1.01 -0.06 -2.52 120.40 121.41 1mg3 s VAL 102 Ca -0.14 -0.84 -0.10 0.00 0.00 0.00 0.00 61.98 60.89 1mg3 s VAL 102 Cb -0.07 -2.03 0.05 0.00 0.00 0.00 0.00 36.38 34.33 1mg3 s VAL 102 CO 0.02 0.54 0.23 -0.69 0.00 0.00 0.00 175.10 175.20 1mg3 s VAL 103 N 0.40 4.40 -0.27 2.92 1.01 0.48 -0.99 120.40 128.35 1mg3 s VAL 103 Ca -0.14 -1.10 -0.12 0.00 0.00 0.00 0.00 61.98 60.62 1mg3 s VAL 103 Cb -0.17 -3.56 -0.05 0.00 0.00 0.00 0.00 36.38 32.61 1mg3 s VAL 103 CO 0.06 -0.35 0.24 -0.69 0.00 0.00 0.00 175.10 174.36 1mg3 s VAL 104 N 1.49 5.28 -0.03 2.92 1.01 0.70 -0.44 120.40 131.33 1mg3 s VAL 104 Ca 0.02 0.28 0.00 0.00 0.00 0.00 0.00 61.98 62.28 1mg3 s VAL 104 Cb -0.21 -3.57 0.00 0.00 0.00 0.00 0.00 36.38 32.60 1mg3 s VAL 104 CO 0.05 0.24 0.51 -0.62 0.00 0.00 0.00 175.10 175.27